USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 586 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 -170:sc= 0.672 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.516 K(o=1.2,f=-2.8!) USER MOD Set 2.1: A 7 THR OG1 : rot 170:sc= -0.145 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -124:sc= -0.0817 (180deg=-0.41) USER MOD Single : A 1 MET N :NH3+ 171:sc= 1.28 (180deg=1.15) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 137:sc= 1.28 (180deg=0.888) 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 USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= 2.11 (180deg=1.51) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 33 LYS NZ :NH3+ -164:sc= 0.0037 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 41 GLN : amide:sc= 0.819 K(o=0.82,f=-5!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.128 K(o=-0.13,f=-0.99) USER MOD Single : A 55 THR OG1 : rot -53:sc= 1.31 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 80:sc= 0.416 USER MOD Single : A 60 ASN : amide:sc=-0.00587 K(o=-0.0059,f=-1.9!) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 77:sc= 0.895 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.228 K(o=0.23,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.645 -7.004 -4.499 1.00 9.67 N ATOM 2 CA MET A 1 11.634 -7.023 -3.032 1.00 10.38 C ATOM 3 C MET A 1 10.214 -7.384 -2.504 1.00 9.62 C ATOM 4 O MET A 1 9.164 -6.846 -2.973 1.00 9.62 O ATOM 5 CB MET A 1 12.138 -5.632 -2.544 1.00 13.77 C ATOM 6 CG MET A 1 12.360 -5.422 -1.032 1.00 16.29 C ATOM 7 SD MET A 1 12.814 -3.718 -0.669 1.00 17.17 S ATOM 8 CE MET A 1 11.065 -3.073 -0.752 1.00 16.11 C ATOM 0 H1 MET A 1 12.550 -6.616 -4.834 1.00 9.67 H new ATOM 0 H2 MET A 1 11.529 -7.973 -4.860 1.00 9.67 H new ATOM 0 H3 MET A 1 10.864 -6.410 -4.844 1.00 9.67 H new ATOM 0 HA MET A 1 12.297 -7.792 -2.635 1.00 10.38 H new ATOM 0 HB2 MET A 1 13.081 -5.424 -3.050 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.423 -4.882 -2.882 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.451 -5.682 -0.489 1.00 16.29 H new ATOM 0 HG3 MET A 1 13.144 -6.092 -0.681 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.009 -2.266 -1.483 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.394 -3.879 -1.049 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.769 -2.697 0.227 1.00 16.11 H new ATOM 20 N GLN A 2 10.077 -8.369 -1.588 1.00 9.27 N ATOM 21 CA GLN A 2 8.816 -8.774 -1.105 1.00 9.07 C ATOM 22 C GLN A 2 8.332 -7.921 0.086 1.00 8.72 C ATOM 23 O GLN A 2 9.091 -7.774 1.061 1.00 8.22 O ATOM 24 CB GLN A 2 8.839 -10.239 -0.597 1.00 14.46 C ATOM 25 CG GLN A 2 7.467 -10.742 -0.070 1.00 17.01 C ATOM 26 CD GLN A 2 7.459 -12.293 0.027 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.042 -12.816 0.976 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.048 -12.967 -1.064 1.00 19.49 N ATOM 0 H GLN A 2 10.862 -8.882 -1.187 1.00 9.27 H new ATOM 0 HA GLN A 2 8.146 -8.656 -1.957 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.167 -10.890 -1.408 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.578 -10.326 0.200 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.266 -10.309 0.910 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.670 -10.409 -0.735 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.569 -12.474 -1.818 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.215 -13.971 -1.137 1.00 19.49 H new ATOM 37 N ILE A 3 7.064 -7.391 0.012 1.00 5.87 N ATOM 38 CA ILE A 3 6.354 -6.659 1.092 1.00 5.07 C ATOM 39 C ILE A 3 5.054 -7.280 1.284 1.00 4.01 C ATOM 40 O ILE A 3 4.524 -7.943 0.385 1.00 4.61 O ATOM 41 CB ILE A 3 6.106 -5.120 1.003 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.206 -4.657 -0.180 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.471 -4.441 0.965 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.798 -3.177 -0.142 1.00 10.83 C ATOM 0 H ILE A 3 6.500 -7.471 -0.834 1.00 5.87 H new ATOM 0 HA ILE A 3 7.073 -6.741 1.907 1.00 5.07 H new ATOM 0 HB ILE A 3 5.532 -4.827 1.882 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.732 -4.850 -1.115 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.303 -5.267 -0.191 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.338 -3.361 0.903 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.025 -4.687 1.871 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.027 -4.789 0.094 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.173 -2.950 -1.006 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.240 -2.977 0.773 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.691 -2.553 -0.166 1.00 10.83 H new ATOM 56 N PHE A 4 4.518 -7.165 2.509 1.00 4.55 N ATOM 57 CA PHE A 4 3.199 -7.629 2.950 1.00 4.68 C ATOM 58 C PHE A 4 2.228 -6.501 3.209 1.00 5.30 C ATOM 59 O PHE A 4 2.555 -5.568 3.916 1.00 5.58 O ATOM 60 CB PHE A 4 3.368 -8.459 4.256 1.00 4.83 C ATOM 61 CG PHE A 4 4.429 -9.492 4.171 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.222 -10.515 3.250 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.709 -9.421 4.839 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.202 -11.493 3.007 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.596 -10.494 4.714 1.00 10.61 C ATOM 66 CZ PHE A 4 6.392 -11.484 3.772 1.00 8.90 C ATOM 0 H PHE A 4 5.031 -6.715 3.267 1.00 4.55 H new ATOM 0 HA PHE A 4 2.783 -8.232 2.143 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.597 -7.782 5.079 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.421 -8.942 4.494 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.288 -10.558 2.710 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.975 -8.554 5.425 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.048 -12.243 2.245 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.456 -10.550 5.365 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.139 -12.249 3.620 1.00 8.90 H new ATOM 76 N VAL A 5 1.020 -6.542 2.650 1.00 4.44 N ATOM 77 CA VAL A 5 -0.069 -5.663 3.004 1.00 3.87 C ATOM 78 C VAL A 5 -0.984 -6.492 3.961 1.00 4.93 C ATOM 79 O VAL A 5 -1.490 -7.529 3.633 1.00 6.84 O ATOM 80 CB VAL A 5 -0.898 -5.165 1.803 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.945 -4.158 2.277 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.022 -4.600 0.698 1.00 9.13 C ATOM 0 H VAL A 5 0.775 -7.210 1.919 1.00 4.44 H new ATOM 0 HA VAL A 5 0.339 -4.760 3.459 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.433 -6.003 1.357 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.527 -3.810 1.424 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.608 -4.635 2.999 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.447 -3.310 2.747 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.585 -4.255 -0.139 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.599 -3.766 1.096 1.00 9.13 H new ATOM 0 HG23 VAL A 5 0.702 -5.381 0.356 1.00 9.13 H new ATOM 92 N LYS A 6 -1.249 -5.955 5.162 1.00 6.04 N ATOM 93 CA LYS A 6 -2.031 -6.520 6.221 1.00 6.12 C ATOM 94 C LYS A 6 -3.295 -5.674 6.421 1.00 6.57 C ATOM 95 O LYS A 6 -3.252 -4.470 6.361 1.00 5.76 O ATOM 96 CB LYS A 6 -1.190 -6.615 7.547 1.00 7.45 C ATOM 97 CG LYS A 6 -1.774 -7.557 8.674 1.00 11.12 C ATOM 98 CD LYS A 6 -1.549 -9.015 8.292 1.00 14.54 C ATOM 99 CE LYS A 6 -1.278 -10.075 9.377 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.015 -9.821 10.088 1.00 20.55 N ATOM 0 H LYS A 6 -0.881 -5.038 5.417 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.325 -7.535 5.953 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.188 -6.963 7.294 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.084 -5.611 7.959 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.291 -7.342 9.627 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.839 -7.366 8.806 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.428 -9.341 7.736 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.707 -9.040 7.600 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.102 -10.083 10.091 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.244 -11.063 8.919 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.131 -10.556 10.809 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.774 -9.839 9.411 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.056 -8.889 10.547 1.00 20.55 H new ATOM 114 N THR A 7 -4.422 -6.340 6.698 1.00 7.41 N ATOM 115 CA THR A 7 -5.746 -5.781 6.778 1.00 7.48 C ATOM 116 C THR A 7 -6.217 -5.895 8.226 1.00 8.75 C ATOM 117 O THR A 7 -5.593 -6.637 9.060 1.00 8.58 O ATOM 118 CB THR A 7 -6.832 -6.493 5.960 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.188 -7.789 6.392 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.263 -6.551 4.508 1.00 9.17 C ATOM 0 H THR A 7 -4.417 -7.343 6.881 1.00 7.41 H new ATOM 0 HA THR A 7 -5.641 -4.770 6.385 1.00 7.48 H new ATOM 0 HB THR A 7 -7.763 -5.935 6.064 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.989 -8.086 5.911 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.981 -7.047 3.855 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.084 -5.538 4.147 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.326 -7.108 4.506 1.00 9.17 H new ATOM 128 N LEU A 8 -7.349 -5.244 8.632 1.00 9.84 N ATOM 129 CA LEU A 8 -7.808 -5.361 10.023 1.00 14.15 C ATOM 130 C LEU A 8 -8.296 -6.767 10.415 1.00 17.37 C ATOM 131 O LEU A 8 -8.470 -7.043 11.590 1.00 17.01 O ATOM 132 CB LEU A 8 -8.987 -4.434 10.237 1.00 16.63 C ATOM 133 CG LEU A 8 -8.712 -2.926 9.972 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.970 -2.050 9.728 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.928 -2.476 11.193 1.00 18.59 C ATOM 0 H LEU A 8 -7.930 -4.659 8.032 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.939 -5.115 10.634 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.802 -4.756 9.589 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.333 -4.547 11.264 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.171 -2.801 9.034 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.666 -1.018 9.554 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.509 -2.422 8.856 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.620 -2.095 10.602 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.685 -1.418 11.100 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.529 -2.633 12.089 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.007 -3.054 11.268 1.00 18.59 H new ATOM 147 N THR A 9 -8.460 -7.657 9.461 1.00 18.33 N ATOM 148 CA THR A 9 -8.832 -9.032 9.652 1.00 19.24 C ATOM 149 C THR A 9 -7.668 -9.985 9.693 1.00 19.48 C ATOM 150 O THR A 9 -7.832 -11.228 9.938 1.00 23.14 O ATOM 151 CB THR A 9 -9.885 -9.639 8.647 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.270 -9.792 7.382 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.083 -8.688 8.428 1.00 19.70 C ATOM 0 H THR A 9 -8.329 -7.422 8.477 1.00 18.33 H new ATOM 0 HA THR A 9 -9.311 -8.951 10.628 1.00 19.24 H new ATOM 0 HB THR A 9 -10.231 -10.583 9.069 1.00 18.97 H new ATOM 0 HG1 THR A 9 -9.915 -10.170 6.748 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.786 -9.143 7.730 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.583 -8.507 9.380 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.727 -7.742 8.020 1.00 19.70 H new ATOM 161 N GLY A 10 -6.469 -9.439 9.531 1.00 19.43 N ATOM 162 CA GLY A 10 -5.334 -10.330 9.530 1.00 18.74 C ATOM 163 C GLY A 10 -5.083 -10.968 8.156 1.00 17.62 C ATOM 164 O GLY A 10 -4.198 -11.778 8.086 1.00 19.74 O ATOM 0 H GLY A 10 -6.270 -8.446 9.406 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -4.445 -9.780 9.838 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -5.494 -11.116 10.268 1.00 18.74 H new ATOM 168 N LYS A 11 -5.844 -10.629 7.087 1.00 13.56 N ATOM 169 CA LYS A 11 -5.564 -11.106 5.706 1.00 11.91 C ATOM 170 C LYS A 11 -4.210 -10.589 5.321 1.00 10.18 C ATOM 171 O LYS A 11 -3.884 -9.438 5.607 1.00 9.10 O ATOM 172 CB LYS A 11 -6.641 -10.555 4.742 1.00 13.43 C ATOM 173 CG LYS A 11 -6.602 -11.051 3.268 1.00 16.69 C ATOM 174 CD LYS A 11 -7.830 -10.705 2.453 1.00 17.92 C ATOM 175 CE LYS A 11 -7.880 -9.206 2.069 1.00 20.81 C ATOM 176 NZ LYS A 11 -9.221 -8.953 1.472 1.00 21.93 N ATOM 0 H LYS A 11 -6.662 -10.023 7.154 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.584 -12.195 5.654 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.620 -10.800 5.154 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.562 -9.468 4.734 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.726 -10.626 2.779 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.474 -12.133 3.266 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.844 -11.310 1.547 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.724 -10.962 3.021 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.724 -8.578 2.946 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.090 -8.963 1.359 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -9.602 -8.058 1.841 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.135 -8.892 0.437 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.864 -9.732 1.721 1.00 21.93 H new ATOM 190 N THR A 12 -3.416 -11.344 4.584 1.00 9.63 N ATOM 191 CA THR A 12 -2.218 -10.827 4.000 1.00 9.85 C ATOM 192 C THR A 12 -2.327 -10.872 2.502 1.00 11.66 C ATOM 193 O THR A 12 -2.747 -11.847 1.917 1.00 12.33 O ATOM 194 CB THR A 12 -1.003 -11.593 4.434 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.859 -11.700 5.858 1.00 10.91 O ATOM 196 CG2 THR A 12 0.326 -10.911 3.966 1.00 9.63 C ATOM 0 H THR A 12 -3.593 -12.328 4.381 1.00 9.63 H new ATOM 0 HA THR A 12 -2.103 -9.798 4.341 1.00 9.85 H new ATOM 0 HB THR A 12 -1.160 -12.572 3.980 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.050 -12.211 6.067 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.177 -11.502 4.304 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.338 -10.846 2.878 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.389 -9.909 4.390 1.00 9.63 H new ATOM 204 N ILE A 13 -1.929 -9.750 1.821 1.00 10.42 N ATOM 205 CA ILE A 13 -1.807 -9.523 0.414 1.00 11.84 C ATOM 206 C ILE A 13 -0.302 -9.370 0.227 1.00 10.55 C ATOM 207 O ILE A 13 0.337 -8.439 0.700 1.00 11.92 O ATOM 208 CB ILE A 13 -2.501 -8.292 -0.051 1.00 14.86 C ATOM 209 CG1 ILE A 13 -4.027 -8.414 0.240 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.267 -7.990 -1.522 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.583 -7.020 0.492 1.00 16.46 C ATOM 0 H ILE A 13 -1.666 -8.913 2.340 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.263 -10.329 -0.161 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.076 -7.455 0.504 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.538 -8.879 -0.603 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -4.198 -9.052 1.107 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.801 -7.080 -1.796 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.200 -7.853 -1.700 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.632 -8.821 -2.126 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.651 -7.086 0.698 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.076 -6.575 1.348 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.421 -6.399 -0.389 1.00 16.46 H new ATOM 223 N THR A 14 0.352 -10.347 -0.482 1.00 9.39 N ATOM 224 CA THR A 14 1.811 -10.405 -0.632 1.00 9.63 C ATOM 225 C THR A 14 2.259 -9.933 -1.977 1.00 11.20 C ATOM 226 O THR A 14 1.963 -10.581 -2.973 1.00 11.63 O ATOM 227 CB THR A 14 2.329 -11.820 -0.313 1.00 10.38 C ATOM 228 OG1 THR A 14 1.989 -12.248 0.988 1.00 16.30 O ATOM 229 CG2 THR A 14 3.822 -12.022 -0.482 1.00 11.66 C ATOM 0 H THR A 14 -0.135 -11.107 -0.958 1.00 9.39 H new ATOM 0 HA THR A 14 2.249 -9.716 0.091 1.00 9.63 H new ATOM 0 HB THR A 14 1.820 -12.422 -1.066 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.340 -13.151 1.138 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.081 -13.051 -0.232 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.102 -11.818 -1.516 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.358 -11.342 0.180 1.00 11.66 H new ATOM 237 N LEU A 15 3.010 -8.772 -2.084 1.00 8.29 N ATOM 238 CA LEU A 15 3.361 -8.216 -3.403 1.00 9.03 C ATOM 239 C LEU A 15 4.781 -8.278 -3.769 1.00 8.59 C ATOM 240 O LEU A 15 5.739 -8.096 -2.994 1.00 7.79 O ATOM 241 CB LEU A 15 2.972 -6.693 -3.545 1.00 11.08 C ATOM 242 CG LEU A 15 1.496 -6.264 -3.083 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.350 -4.742 -3.171 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.394 -7.109 -3.825 1.00 15.27 C ATOM 0 H LEU A 15 3.361 -8.239 -1.289 1.00 8.29 H new ATOM 0 HA LEU A 15 2.787 -8.865 -4.064 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.689 -6.107 -2.970 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.094 -6.410 -4.590 1.00 11.08 H new ATOM 0 HG LEU A 15 1.336 -6.508 -2.033 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.347 -4.454 -2.857 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.084 -4.268 -2.520 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.515 -4.420 -4.199 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.594 -6.793 -3.489 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.479 -6.953 -4.900 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.533 -8.166 -3.600 1.00 15.27 H new ATOM 256 N GLU A 16 5.082 -8.549 -5.084 1.00 11.04 N ATOM 257 CA GLU A 16 6.419 -8.346 -5.637 1.00 11.50 C ATOM 258 C GLU A 16 6.508 -6.833 -5.927 1.00 10.13 C ATOM 259 O GLU A 16 5.675 -6.306 -6.649 1.00 9.83 O ATOM 260 CB GLU A 16 6.652 -9.221 -6.979 1.00 17.22 C ATOM 261 CG GLU A 16 6.563 -10.706 -6.755 1.00 23.33 C ATOM 262 CD GLU A 16 6.789 -11.544 -8.020 1.00 26.99 C ATOM 263 OE1 GLU A 16 5.794 -11.869 -8.639 1.00 28.90 O ATOM 264 OE2 GLU A 16 7.918 -11.988 -8.226 1.00 28.86 O ATOM 0 H GLU A 16 4.403 -8.906 -5.757 1.00 11.04 H new ATOM 0 HA GLU A 16 7.194 -8.673 -4.944 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.912 -8.930 -7.725 1.00 17.22 H new ATOM 0 HB3 GLU A 16 7.632 -8.983 -7.392 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.299 -10.994 -6.005 1.00 23.33 H new ATOM 0 HG3 GLU A 16 5.581 -10.943 -6.346 1.00 23.33 H new ATOM 271 N VAL A 17 7.414 -6.106 -5.248 1.00 8.99 N ATOM 272 CA VAL A 17 7.563 -4.657 -5.389 1.00 8.85 C ATOM 273 C VAL A 17 9.014 -4.300 -5.628 1.00 8.04 C ATOM 274 O VAL A 17 9.885 -5.228 -5.478 1.00 8.99 O ATOM 275 CB VAL A 17 7.004 -3.809 -4.214 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.516 -4.065 -3.983 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.823 -4.157 -2.938 1.00 10.54 C ATOM 0 H VAL A 17 8.067 -6.518 -4.581 1.00 8.99 H new ATOM 0 HA VAL A 17 6.947 -4.399 -6.250 1.00 8.85 H new ATOM 0 HB VAL A 17 7.103 -2.751 -4.457 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.166 -3.452 -3.153 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.959 -3.808 -4.884 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.360 -5.118 -3.748 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.450 -3.574 -2.096 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.720 -5.219 -2.718 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.874 -3.922 -3.105 1.00 10.54 H new ATOM 287 N GLU A 18 9.358 -3.029 -5.873 1.00 7.29 N ATOM 288 CA GLU A 18 10.680 -2.512 -5.905 1.00 7.08 C ATOM 289 C GLU A 18 10.709 -1.234 -5.081 1.00 6.45 C ATOM 290 O GLU A 18 9.656 -0.552 -4.990 1.00 5.28 O ATOM 291 CB GLU A 18 11.197 -2.310 -7.290 1.00 10.28 C ATOM 292 CG GLU A 18 10.857 -3.458 -8.218 1.00 12.65 C ATOM 293 CD GLU A 18 11.485 -3.165 -9.550 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.711 -3.482 -9.690 1.00 18.17 O ATOM 295 OE2 GLU A 18 10.790 -2.634 -10.459 1.00 14.33 O ATOM 0 H GLU A 18 8.658 -2.312 -6.062 1.00 7.29 H new ATOM 0 HA GLU A 18 11.358 -3.245 -5.469 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.784 -1.387 -7.696 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.279 -2.186 -7.254 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.232 -4.399 -7.816 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.777 -3.562 -8.318 1.00 12.65 H new ATOM 302 N PRO A 19 11.851 -0.871 -4.558 1.00 7.24 N ATOM 303 CA PRO A 19 12.111 0.505 -4.005 1.00 7.07 C ATOM 304 C PRO A 19 11.646 1.649 -4.817 1.00 6.65 C ATOM 305 O PRO A 19 11.334 2.751 -4.322 1.00 6.37 O ATOM 306 CB PRO A 19 13.623 0.525 -3.772 1.00 7.61 C ATOM 307 CG PRO A 19 14.022 -0.917 -3.640 1.00 8.16 C ATOM 308 CD PRO A 19 13.098 -1.625 -4.547 1.00 7.49 C ATOM 0 HA PRO A 19 11.519 0.655 -3.102 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.143 1.003 -4.603 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.875 1.087 -2.873 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.062 -1.072 -3.928 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.920 -1.267 -2.613 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.518 -1.691 -5.551 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.928 -2.646 -4.205 1.00 7.49 H new ATOM 316 N SER A 20 11.658 1.482 -6.116 1.00 6.80 N ATOM 317 CA SER A 20 11.310 2.381 -7.178 1.00 6.28 C ATOM 318 C SER A 20 9.810 2.342 -7.498 1.00 8.45 C ATOM 319 O SER A 20 9.275 3.271 -8.145 1.00 7.26 O ATOM 320 CB SER A 20 12.026 2.149 -8.540 1.00 8.57 C ATOM 321 OG SER A 20 11.893 0.754 -8.948 1.00 11.13 O ATOM 0 H SER A 20 11.954 0.585 -6.500 1.00 6.80 H new ATOM 0 HA SER A 20 11.638 3.336 -6.769 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.596 2.801 -9.301 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.080 2.412 -8.454 1.00 8.57 H new ATOM 0 HG SER A 20 12.346 0.620 -9.807 1.00 11.13 H new ATOM 327 N ASP A 21 9.021 1.334 -7.056 1.00 7.50 N ATOM 328 CA ASP A 21 7.623 1.414 -7.190 1.00 7.70 C ATOM 329 C ASP A 21 7.041 2.572 -6.366 1.00 7.08 C ATOM 330 O ASP A 21 7.589 3.022 -5.365 1.00 8.11 O ATOM 331 CB ASP A 21 6.954 0.124 -6.765 1.00 11.00 C ATOM 332 CG ASP A 21 7.191 -0.981 -7.760 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.632 -0.658 -8.918 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.972 -2.179 -7.453 1.00 18.03 O ATOM 0 H ASP A 21 9.364 0.481 -6.614 1.00 7.50 H new ATOM 0 HA ASP A 21 7.423 1.593 -8.246 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.333 -0.178 -5.789 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.882 0.289 -6.653 1.00 11.00 H new ATOM 339 N THR A 22 5.926 3.161 -6.902 1.00 5.37 N ATOM 340 CA THR A 22 5.163 4.163 -6.202 1.00 6.01 C ATOM 341 C THR A 22 4.167 3.546 -5.218 1.00 8.01 C ATOM 342 O THR A 22 3.847 2.370 -5.350 1.00 8.11 O ATOM 343 CB THR A 22 4.350 5.120 -7.100 1.00 8.92 C ATOM 344 OG1 THR A 22 3.326 4.438 -7.856 1.00 10.22 O ATOM 345 CG2 THR A 22 5.394 5.756 -8.056 1.00 9.65 C ATOM 0 H THR A 22 5.560 2.934 -7.827 1.00 5.37 H new ATOM 0 HA THR A 22 5.939 4.736 -5.694 1.00 6.01 H new ATOM 0 HB THR A 22 3.820 5.857 -6.497 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.947 5.051 -8.521 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.894 6.452 -8.730 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.143 6.291 -7.472 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.879 4.972 -8.638 1.00 9.65 H new ATOM 353 N ILE A 23 3.653 4.355 -4.225 1.00 8.32 N ATOM 354 CA ILE A 23 2.523 3.935 -3.410 1.00 9.92 C ATOM 355 C ILE A 23 1.282 3.548 -4.252 1.00 10.01 C ATOM 356 O ILE A 23 0.662 2.554 -3.920 1.00 8.71 O ATOM 357 CB ILE A 23 2.268 5.008 -2.390 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.511 5.520 -1.643 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.277 4.477 -1.315 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.486 4.459 -1.210 1.00 12.30 C ATOM 0 H ILE A 23 4.018 5.280 -3.997 1.00 8.32 H new ATOM 0 HA ILE A 23 2.762 3.009 -2.888 1.00 9.92 H new ATOM 0 HB ILE A 23 1.873 5.845 -2.966 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.033 6.229 -2.285 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.183 6.070 -0.761 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.092 5.255 -0.575 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.337 4.199 -1.792 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.707 3.604 -0.824 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.325 4.925 -0.693 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.988 3.760 -0.538 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.852 3.922 -2.085 1.00 12.30 H new ATOM 372 N GLU A 24 1.042 4.305 -5.352 1.00 9.54 N ATOM 373 CA GLU A 24 0.029 4.058 -6.349 1.00 11.81 C ATOM 374 C GLU A 24 0.163 2.757 -7.117 1.00 11.14 C ATOM 375 O GLU A 24 -0.859 2.070 -7.322 1.00 10.62 O ATOM 376 CB GLU A 24 -0.067 5.288 -7.302 1.00 19.24 C ATOM 377 CG GLU A 24 -1.298 5.112 -8.281 1.00 27.76 C ATOM 378 CD GLU A 24 -1.519 6.245 -9.234 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.627 6.457 -10.102 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.540 6.964 -9.100 1.00 34.80 O ATOM 0 H GLU A 24 1.590 5.141 -5.556 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.905 3.927 -5.802 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.181 6.203 -6.720 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.854 5.388 -7.876 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.157 4.197 -8.856 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.200 4.978 -7.684 1.00 27.76 H new ATOM 387 N ASN A 25 1.390 2.348 -7.531 1.00 9.43 N ATOM 388 CA ASN A 25 1.644 1.011 -8.188 1.00 10.96 C ATOM 389 C ASN A 25 1.289 -0.133 -7.232 1.00 9.68 C ATOM 390 O ASN A 25 0.707 -1.139 -7.583 1.00 9.33 O ATOM 391 CB ASN A 25 3.149 0.885 -8.529 1.00 16.78 C ATOM 392 CG ASN A 25 3.695 1.772 -9.595 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.843 2.141 -9.472 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.976 2.024 -10.705 1.00 24.70 N ATOM 0 H ASN A 25 2.230 2.917 -7.427 1.00 9.43 H new ATOM 0 HA ASN A 25 1.030 0.950 -9.087 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.716 1.069 -7.617 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.341 -0.147 -8.821 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.395 2.541 -11.478 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.012 1.698 -10.773 1.00 24.70 H new ATOM 401 N VAL A 26 1.665 0.043 -5.959 1.00 6.52 N ATOM 402 CA VAL A 26 1.202 -0.862 -4.889 1.00 5.53 C ATOM 403 C VAL A 26 -0.289 -1.049 -4.778 1.00 4.42 C ATOM 404 O VAL A 26 -0.853 -2.178 -4.703 1.00 3.40 O ATOM 405 CB VAL A 26 1.919 -0.461 -3.589 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.271 -1.075 -2.337 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.387 -0.881 -3.698 1.00 8.12 C ATOM 0 H VAL A 26 2.281 0.792 -5.643 1.00 6.52 H new ATOM 0 HA VAL A 26 1.487 -1.881 -5.153 1.00 5.53 H new ATOM 0 HB VAL A 26 1.837 0.619 -3.471 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.820 -0.757 -1.450 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.236 -0.742 -2.262 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.298 -2.162 -2.410 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.913 -0.605 -2.784 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.447 -1.960 -3.839 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.847 -0.378 -4.548 1.00 8.12 H new ATOM 417 N LYS A 27 -1.027 0.076 -4.831 1.00 2.64 N ATOM 418 CA LYS A 27 -2.490 0.013 -4.843 1.00 4.14 C ATOM 419 C LYS A 27 -3.089 -0.756 -6.021 1.00 5.58 C ATOM 420 O LYS A 27 -3.993 -1.545 -5.851 1.00 4.11 O ATOM 421 CB LYS A 27 -3.074 1.458 -4.727 1.00 3.97 C ATOM 422 CG LYS A 27 -2.670 2.132 -3.439 1.00 7.45 C ATOM 423 CD LYS A 27 -3.100 3.578 -3.173 1.00 9.02 C ATOM 424 CE LYS A 27 -2.754 4.121 -1.759 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.491 5.391 -1.579 1.00 15.47 N ATOM 0 H LYS A 27 -0.639 1.019 -4.865 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.785 -0.574 -3.973 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.731 2.056 -5.571 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.161 1.415 -4.787 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.051 1.523 -2.619 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.582 2.100 -3.382 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.631 4.222 -3.917 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.177 3.653 -3.320 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.038 3.401 -0.992 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.680 4.283 -1.663 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.045 5.947 -0.822 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.469 5.934 -2.466 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.478 5.186 -1.323 1.00 15.47 H new ATOM 439 N ALA A 28 -2.479 -0.588 -7.237 1.00 6.61 N ATOM 440 CA ALA A 28 -2.886 -1.285 -8.443 1.00 7.74 C ATOM 441 C ALA A 28 -2.610 -2.765 -8.380 1.00 9.17 C ATOM 442 O ALA A 28 -3.447 -3.594 -8.799 1.00 11.45 O ATOM 443 CB ALA A 28 -2.219 -0.593 -9.665 1.00 7.68 C ATOM 0 H ALA A 28 -1.691 0.043 -7.379 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.969 -1.216 -8.548 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.515 -1.106 -10.580 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.538 0.448 -9.713 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.135 -0.635 -9.560 1.00 7.68 H new ATOM 449 N LYS A 29 -1.516 -3.159 -7.689 1.00 8.96 N ATOM 450 CA LYS A 29 -1.231 -4.582 -7.416 1.00 7.90 C ATOM 451 C LYS A 29 -2.299 -5.030 -6.381 1.00 6.92 C ATOM 452 O LYS A 29 -2.900 -6.096 -6.668 1.00 6.87 O ATOM 453 CB LYS A 29 0.168 -4.831 -6.917 1.00 10.28 C ATOM 454 CG LYS A 29 1.302 -4.288 -7.829 1.00 14.94 C ATOM 455 CD LYS A 29 2.667 -4.420 -7.118 1.00 19.69 C ATOM 456 CE LYS A 29 3.901 -3.829 -7.917 1.00 22.63 C ATOM 457 NZ LYS A 29 4.299 -4.671 -9.109 1.00 24.98 N ATOM 0 H LYS A 29 -0.821 -2.514 -7.313 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.286 -5.160 -8.338 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.270 -4.380 -5.930 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.306 -5.905 -6.793 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.318 -4.840 -8.769 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.112 -3.243 -8.076 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.606 -3.919 -6.152 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.855 -5.475 -6.919 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.657 -2.823 -8.257 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.753 -3.740 -7.243 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.111 -4.232 -9.589 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.561 -5.625 -8.788 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.499 -4.736 -9.771 1.00 24.98 H new ATOM 471 N ILE A 30 -2.652 -4.267 -5.266 1.00 4.57 N ATOM 472 CA ILE A 30 -3.759 -4.686 -4.348 1.00 5.58 C ATOM 473 C ILE A 30 -5.073 -4.811 -5.110 1.00 7.26 C ATOM 474 O ILE A 30 -5.770 -5.817 -4.903 1.00 9.46 O ATOM 475 CB ILE A 30 -3.847 -3.656 -3.215 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.565 -3.709 -2.426 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.054 -3.989 -2.364 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.390 -2.596 -1.395 1.00 2.00 C ATOM 0 H ILE A 30 -2.194 -3.394 -5.004 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.555 -5.669 -3.925 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.969 -2.642 -3.595 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.512 -4.669 -1.913 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.727 -3.673 -3.122 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.136 -3.268 -1.551 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.954 -3.948 -2.977 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.942 -4.991 -1.950 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.437 -2.723 -0.881 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.405 -1.629 -1.898 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.203 -2.641 -0.670 1.00 2.00 H new ATOM 490 N GLN A 31 -5.471 -3.962 -6.108 1.00 7.06 N ATOM 491 CA GLN A 31 -6.677 -4.159 -6.959 1.00 8.67 C ATOM 492 C GLN A 31 -6.470 -5.421 -7.767 1.00 10.90 C ATOM 493 O GLN A 31 -7.417 -6.208 -7.805 1.00 9.63 O ATOM 494 CB GLN A 31 -6.764 -3.056 -7.932 1.00 9.12 C ATOM 495 CG GLN A 31 -7.981 -3.101 -8.950 1.00 10.76 C ATOM 496 CD GLN A 31 -8.104 -1.876 -9.817 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.033 -1.315 -10.183 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.302 -1.328 -10.078 1.00 14.76 N ATOM 0 H GLN A 31 -4.954 -3.114 -6.342 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.568 -4.206 -6.333 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.816 -2.118 -7.380 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.839 -3.036 -8.508 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.873 -3.977 -9.590 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.906 -3.229 -8.388 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.155 -1.798 -9.774 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.359 -0.442 -10.581 1.00 14.76 H new ATOM 507 N ASP A 32 -5.327 -5.642 -8.399 1.00 10.93 N ATOM 508 CA ASP A 32 -5.149 -6.777 -9.248 1.00 14.01 C ATOM 509 C ASP A 32 -5.290 -8.141 -8.450 1.00 14.04 C ATOM 510 O ASP A 32 -5.894 -9.097 -8.930 1.00 13.39 O ATOM 511 CB ASP A 32 -3.738 -6.674 -9.909 1.00 18.01 C ATOM 512 CG ASP A 32 -3.525 -7.601 -11.101 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.465 -7.659 -11.901 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.458 -8.306 -11.252 1.00 26.29 O ATOM 0 H ASP A 32 -4.510 -5.035 -8.329 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.929 -6.778 -10.010 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.577 -5.646 -10.232 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.982 -6.893 -9.155 1.00 18.01 H new ATOM 519 N LYS A 33 -4.818 -8.204 -7.215 1.00 14.22 N ATOM 520 CA LYS A 33 -5.128 -9.225 -6.240 1.00 14.00 C ATOM 521 C LYS A 33 -6.622 -9.251 -5.844 1.00 12.37 C ATOM 522 O LYS A 33 -7.320 -10.245 -5.963 1.00 12.17 O ATOM 523 CB LYS A 33 -4.276 -9.033 -4.976 1.00 18.62 C ATOM 524 CG LYS A 33 -2.751 -9.284 -5.248 1.00 24.00 C ATOM 525 CD LYS A 33 -2.301 -10.734 -5.168 1.00 27.61 C ATOM 526 CE LYS A 33 -0.806 -10.808 -4.750 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.252 -12.204 -4.642 1.00 30.06 N ATOM 0 H LYS A 33 -4.173 -7.503 -6.851 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.897 -10.179 -6.714 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.414 -8.021 -4.597 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.622 -9.715 -4.199 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.509 -8.901 -6.239 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.172 -8.702 -4.531 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.915 -11.274 -4.447 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.441 -11.220 -6.134 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.212 -10.251 -5.475 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.686 -10.309 -3.789 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.641 -12.183 -4.109 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.936 -12.812 -4.148 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.078 -12.583 -5.595 1.00 30.06 H new ATOM 541 N GLU A 34 -7.183 -8.116 -5.326 1.00 10.11 N ATOM 542 CA GLU A 34 -8.307 -8.227 -4.436 1.00 10.07 C ATOM 543 C GLU A 34 -9.619 -7.534 -4.904 1.00 9.32 C ATOM 544 O GLU A 34 -10.630 -7.591 -4.264 1.00 11.61 O ATOM 545 CB GLU A 34 -7.931 -7.577 -3.064 1.00 14.77 C ATOM 546 CG GLU A 34 -6.948 -8.343 -2.136 1.00 18.75 C ATOM 547 CD GLU A 34 -7.538 -9.619 -1.620 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.648 -9.611 -1.052 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.005 -10.737 -1.877 1.00 21.95 O ATOM 0 H GLU A 34 -6.868 -7.165 -5.519 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.511 -9.297 -4.388 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.502 -6.596 -3.266 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.854 -7.413 -2.509 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.031 -8.563 -2.683 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.673 -7.706 -1.296 1.00 18.75 H new ATOM 556 N GLY A 35 -9.562 -6.872 -6.077 1.00 7.22 N ATOM 557 CA GLY A 35 -10.650 -6.196 -6.731 1.00 6.29 C ATOM 558 C GLY A 35 -10.903 -4.806 -6.284 1.00 6.93 C ATOM 559 O GLY A 35 -11.705 -4.063 -6.850 1.00 7.41 O ATOM 0 H GLY A 35 -8.694 -6.804 -6.608 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.454 -6.184 -7.803 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.559 -6.778 -6.580 1.00 6.29 H new ATOM 563 N ILE A 36 -10.173 -4.262 -5.335 1.00 5.86 N ATOM 564 CA ILE A 36 -10.511 -3.113 -4.517 1.00 6.07 C ATOM 565 C ILE A 36 -9.945 -1.883 -5.199 1.00 6.36 C ATOM 566 O ILE A 36 -8.708 -1.845 -5.322 1.00 6.18 O ATOM 567 CB ILE A 36 -9.934 -3.195 -3.051 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.382 -4.503 -2.308 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.386 -1.887 -2.384 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.773 -4.578 -0.905 1.00 9.49 C ATOM 0 H ILE A 36 -9.256 -4.639 -5.095 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.596 -3.076 -4.423 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.847 -3.276 -3.026 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.469 -4.530 -2.237 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.078 -5.375 -2.886 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.026 -1.860 -1.355 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.978 -1.039 -2.934 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.475 -1.833 -2.389 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.101 -5.494 -0.415 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.686 -4.576 -0.980 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.098 -3.717 -0.321 1.00 9.49 H new ATOM 582 N PRO A 37 -10.667 -0.817 -5.646 1.00 8.65 N ATOM 583 CA PRO A 37 -10.070 0.235 -6.521 1.00 9.18 C ATOM 584 C PRO A 37 -9.123 1.145 -5.751 1.00 9.85 C ATOM 585 O PRO A 37 -9.443 1.508 -4.604 1.00 8.51 O ATOM 586 CB PRO A 37 -11.323 0.887 -7.096 1.00 11.42 C ATOM 587 CG PRO A 37 -12.394 0.649 -6.050 1.00 9.27 C ATOM 588 CD PRO A 37 -12.132 -0.836 -5.680 1.00 8.33 C ATOM 0 HA PRO A 37 -9.408 -0.119 -7.311 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.170 1.952 -7.272 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.598 0.442 -8.053 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.285 1.312 -5.192 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.398 0.803 -6.447 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.570 -1.113 -4.721 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.526 -1.529 -6.423 1.00 8.33 H new ATOM 596 N PRO A 38 -7.938 1.546 -6.281 1.00 8.71 N ATOM 597 CA PRO A 38 -6.973 2.473 -5.649 1.00 9.08 C ATOM 598 C PRO A 38 -7.587 3.716 -5.006 1.00 9.28 C ATOM 599 O PRO A 38 -6.920 4.187 -4.110 1.00 6.50 O ATOM 600 CB PRO A 38 -5.925 2.776 -6.722 1.00 10.31 C ATOM 601 CG PRO A 38 -5.998 1.531 -7.635 1.00 10.81 C ATOM 602 CD PRO A 38 -7.402 1.031 -7.535 1.00 12.00 C ATOM 0 HA PRO A 38 -6.519 1.999 -4.779 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.157 3.691 -7.267 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.932 2.904 -6.292 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.747 1.786 -8.664 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.288 0.769 -7.313 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.997 1.375 -8.381 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.427 -0.059 -7.549 1.00 12.00 H new ATOM 610 N ASP A 39 -8.745 4.210 -5.412 1.00 11.20 N ATOM 611 CA ASP A 39 -9.481 5.334 -4.925 1.00 14.96 C ATOM 612 C ASP A 39 -9.817 5.229 -3.440 1.00 13.99 C ATOM 613 O ASP A 39 -9.904 6.206 -2.656 1.00 13.75 O ATOM 614 CB ASP A 39 -10.803 5.349 -5.803 1.00 24.16 C ATOM 615 CG ASP A 39 -10.309 5.657 -7.194 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.779 4.720 -7.857 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.329 6.816 -7.626 1.00 34.22 O ATOM 0 H ASP A 39 -9.240 3.768 -6.187 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.898 6.251 -5.011 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.319 4.390 -5.765 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.507 6.104 -5.453 1.00 24.16 H new ATOM 622 N GLN A 40 -10.063 3.958 -3.043 1.00 11.60 N ATOM 623 CA GLN A 40 -10.671 3.624 -1.750 1.00 10.76 C ATOM 624 C GLN A 40 -9.619 3.201 -0.759 1.00 8.01 C ATOM 625 O GLN A 40 -9.811 3.205 0.414 1.00 8.96 O ATOM 626 CB GLN A 40 -11.817 2.552 -1.845 1.00 11.14 C ATOM 627 CG GLN A 40 -13.042 3.151 -2.666 1.00 14.85 C ATOM 628 CD GLN A 40 -14.112 2.073 -2.850 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.079 0.936 -2.296 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.166 2.356 -3.623 1.00 18.16 N ATOM 0 H GLN A 40 -9.843 3.143 -3.615 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.149 4.538 -1.397 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.446 1.650 -2.332 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.142 2.263 -0.846 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.462 4.008 -2.139 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.701 3.509 -3.637 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.229 3.262 -4.087 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.906 1.666 -3.748 1.00 18.16 H new ATOM 639 N GLN A 41 -8.420 2.948 -1.331 1.00 6.52 N ATOM 640 CA GLN A 41 -7.313 2.393 -0.562 1.00 3.87 C ATOM 641 C GLN A 41 -6.495 3.490 0.122 1.00 4.79 C ATOM 642 O GLN A 41 -6.026 4.418 -0.577 1.00 6.34 O ATOM 643 CB GLN A 41 -6.271 1.612 -1.438 1.00 4.20 C ATOM 644 CG GLN A 41 -6.948 0.408 -2.191 1.00 3.20 C ATOM 645 CD GLN A 41 -5.901 -0.413 -2.985 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.734 -0.518 -2.590 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.291 -0.891 -4.164 1.00 7.13 N ATOM 0 H GLN A 41 -8.208 3.122 -2.313 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.801 1.726 0.148 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.820 2.290 -2.163 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.465 1.241 -0.805 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.452 -0.238 -1.472 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.712 0.784 -2.871 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.262 -0.788 -4.460 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.619 -1.361 -4.771 1.00 7.13 H new ATOM 656 N ARG A 42 -6.264 3.452 1.403 1.00 5.73 N ATOM 657 CA ARG A 42 -5.271 4.295 2.070 1.00 6.97 C ATOM 658 C ARG A 42 -4.269 3.294 2.609 1.00 7.15 C ATOM 659 O ARG A 42 -4.635 2.159 2.939 1.00 7.33 O ATOM 660 CB ARG A 42 -5.830 4.986 3.372 1.00 13.23 C ATOM 661 CG ARG A 42 -6.780 6.142 3.170 1.00 21.27 C ATOM 662 CD ARG A 42 -7.218 6.902 4.471 1.00 26.14 C ATOM 663 NE ARG A 42 -7.765 8.235 4.104 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.166 9.082 4.996 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.077 8.816 6.312 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.716 10.255 4.702 1.00 36.39 N ATOM 0 H ARG A 42 -6.761 2.828 2.039 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.916 5.057 1.377 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.338 4.228 3.968 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.983 5.340 3.960 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.313 6.858 2.494 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.675 5.769 2.671 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.970 6.323 5.008 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.367 7.018 5.142 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.826 8.490 3.118 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.686 7.928 6.628 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.401 9.502 6.994 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.842 10.530 3.728 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.013 10.881 5.451 1.00 36.39 H new ATOM 680 N LEU A 43 -2.968 3.696 2.789 1.00 4.65 N ATOM 681 CA LEU A 43 -1.923 2.754 3.236 1.00 3.51 C ATOM 682 C LEU A 43 -1.038 3.507 4.258 1.00 5.56 C ATOM 683 O LEU A 43 -0.665 4.647 4.023 1.00 4.19 O ATOM 684 CB LEU A 43 -1.080 2.230 2.038 1.00 3.74 C ATOM 685 CG LEU A 43 -1.795 1.201 1.144 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.954 0.851 -0.107 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.011 -0.173 1.822 1.00 6.41 C ATOM 0 H LEU A 43 -2.638 4.648 2.631 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.376 1.875 3.696 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.782 3.079 1.423 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.166 1.780 2.425 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.743 1.687 0.914 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.491 0.122 -0.714 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.780 1.754 -0.693 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.003 0.431 0.204 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.520 -0.844 1.130 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.046 -0.599 2.097 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.619 -0.045 2.717 1.00 6.41 H new ATOM 699 N ILE A 44 -0.822 2.834 5.425 1.00 4.58 N ATOM 700 CA ILE A 44 -0.087 3.291 6.564 1.00 5.55 C ATOM 701 C ILE A 44 1.239 2.474 6.719 1.00 5.46 C ATOM 702 O ILE A 44 1.146 1.238 6.581 1.00 6.04 O ATOM 703 CB ILE A 44 -0.884 3.424 7.870 1.00 6.80 C ATOM 704 CG1 ILE A 44 -1.923 4.608 7.887 1.00 10.31 C ATOM 705 CG2 ILE A 44 0.002 3.625 9.090 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.161 4.557 6.943 1.00 13.90 C ATOM 0 H ILE A 44 -1.197 1.897 5.569 1.00 4.58 H new ATOM 0 HA ILE A 44 0.168 4.330 6.353 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.412 2.471 7.915 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.294 4.702 8.908 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -1.378 5.524 7.661 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.620 3.712 9.981 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.672 2.772 9.197 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.589 4.535 8.967 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.766 5.452 7.088 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.827 4.509 5.907 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.758 3.674 7.173 1.00 13.90 H new ATOM 718 N PHE A 45 2.399 3.107 7.048 1.00 6.75 N ATOM 719 CA PHE A 45 3.689 2.481 7.198 1.00 4.70 C ATOM 720 C PHE A 45 4.410 3.335 8.226 1.00 6.34 C ATOM 721 O PHE A 45 4.474 4.534 8.039 1.00 5.45 O ATOM 722 CB PHE A 45 4.614 2.412 5.921 1.00 5.51 C ATOM 723 CG PHE A 45 6.058 1.886 6.225 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.280 0.537 6.384 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.163 2.792 6.269 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.548 0.072 6.753 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.410 2.304 6.720 1.00 6.64 C ATOM 728 CZ PHE A 45 8.581 0.910 7.008 1.00 6.84 C ATOM 0 H PHE A 45 2.433 4.112 7.218 1.00 6.75 H new ATOM 0 HA PHE A 45 3.507 1.438 7.457 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.148 1.764 5.179 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.683 3.405 5.478 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.474 -0.164 6.224 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.048 3.822 5.966 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.708 -0.993 6.837 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.239 2.985 6.848 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.509 0.538 7.417 1.00 6.84 H new ATOM 738 N ALA A 46 4.964 2.758 9.344 1.00 6.53 N ATOM 739 CA ALA A 46 5.775 3.403 10.368 1.00 7.15 C ATOM 740 C ALA A 46 4.962 4.471 11.131 1.00 9.00 C ATOM 741 O ALA A 46 5.539 5.436 11.654 1.00 11.15 O ATOM 742 CB ALA A 46 7.197 3.926 9.979 1.00 8.99 C ATOM 0 H ALA A 46 4.831 1.766 9.541 1.00 6.53 H new ATOM 0 HA ALA A 46 6.024 2.568 11.023 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.669 4.378 10.851 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.807 3.094 9.627 1.00 8.99 H new ATOM 0 HB3 ALA A 46 7.107 4.670 9.188 1.00 8.99 H new ATOM 748 N GLY A 47 3.582 4.312 11.222 1.00 9.35 N ATOM 749 CA GLY A 47 2.698 5.295 11.729 1.00 11.68 C ATOM 750 C GLY A 47 2.305 6.442 10.906 1.00 11.14 C ATOM 751 O GLY A 47 1.678 7.368 11.430 1.00 13.93 O ATOM 0 H GLY A 47 3.106 3.460 10.924 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.782 4.782 12.023 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.147 5.692 12.639 1.00 11.68 H new ATOM 755 N LYS A 48 2.736 6.470 9.635 1.00 10.47 N ATOM 756 CA LYS A 48 2.561 7.616 8.802 1.00 8.82 C ATOM 757 C LYS A 48 1.696 7.174 7.626 1.00 7.68 C ATOM 758 O LYS A 48 1.806 6.049 7.176 1.00 6.47 O ATOM 759 CB LYS A 48 3.969 8.116 8.301 1.00 9.74 C ATOM 760 CG LYS A 48 5.026 8.537 9.325 1.00 14.14 C ATOM 761 CD LYS A 48 6.259 9.020 8.640 1.00 16.32 C ATOM 762 CE LYS A 48 7.453 9.288 9.543 1.00 20.04 C ATOM 763 NZ LYS A 48 7.259 10.382 10.467 1.00 23.92 N ATOM 0 H LYS A 48 3.211 5.690 9.180 1.00 10.47 H new ATOM 0 HA LYS A 48 2.085 8.438 9.338 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.401 7.321 7.693 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.798 8.965 7.640 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.627 9.324 9.965 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.270 7.694 9.972 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.550 8.282 7.893 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.019 9.938 8.104 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.677 8.384 10.109 1.00 20.04 H new ATOM 0 HE3 LYS A 48 8.324 9.500 8.923 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.114 10.503 11.047 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.075 11.257 9.936 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.448 10.175 11.085 1.00 23.92 H new ATOM 777 N GLN A 49 0.895 8.079 7.038 1.00 8.89 N ATOM 778 CA GLN A 49 0.044 7.629 5.938 1.00 7.18 C ATOM 779 C GLN A 49 0.749 7.927 4.642 1.00 8.23 C ATOM 780 O GLN A 49 1.441 8.925 4.416 1.00 9.70 O ATOM 781 CB GLN A 49 -1.300 8.440 5.906 1.00 11.67 C ATOM 782 CG GLN A 49 -2.401 7.960 4.931 1.00 15.82 C ATOM 783 CD GLN A 49 -3.723 8.589 5.262 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.474 8.175 6.186 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.970 9.714 4.595 1.00 20.67 N ATOM 0 H GLN A 49 0.822 9.065 7.289 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.158 6.566 6.072 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.718 8.438 6.913 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.062 9.475 5.662 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.121 8.211 3.908 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.488 6.875 4.981 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.338 10.016 3.853 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.791 10.274 4.826 1.00 20.67 H new ATOM 794 N LEU A 50 0.652 6.958 3.701 1.00 6.51 N ATOM 795 CA LEU A 50 1.487 7.106 2.588 1.00 7.41 C ATOM 796 C LEU A 50 0.805 7.763 1.401 1.00 8.27 C ATOM 797 O LEU A 50 -0.251 7.400 0.925 1.00 8.34 O ATOM 798 CB LEU A 50 2.052 5.750 2.143 1.00 7.13 C ATOM 799 CG LEU A 50 2.809 4.817 3.128 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.068 3.433 2.438 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.089 5.560 3.566 1.00 9.11 C ATOM 0 H LEU A 50 0.040 6.142 3.721 1.00 6.51 H new ATOM 0 HA LEU A 50 2.291 7.766 2.915 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.216 5.176 1.744 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.729 5.948 1.312 1.00 7.13 H new ATOM 0 HG LEU A 50 2.233 4.591 4.025 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.599 2.777 3.127 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.116 2.979 2.165 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.670 3.581 1.541 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.652 4.937 4.261 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.703 5.774 2.691 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.817 6.495 4.056 1.00 9.11 H new ATOM 813 N GLU A 51 1.528 8.724 0.838 1.00 9.43 N ATOM 814 CA GLU A 51 0.973 9.486 -0.316 1.00 11.90 C ATOM 815 C GLU A 51 1.320 8.890 -1.692 1.00 11.49 C ATOM 816 O GLU A 51 2.476 8.485 -1.942 1.00 9.88 O ATOM 817 CB GLU A 51 1.456 10.949 -0.365 1.00 16.56 C ATOM 818 CG GLU A 51 1.355 11.770 0.914 1.00 26.06 C ATOM 819 CD GLU A 51 1.566 13.283 0.732 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.685 13.893 0.090 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.570 13.858 1.251 1.00 32.13 O ATOM 0 H GLU A 51 2.464 9.000 1.133 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.101 9.426 -0.138 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.499 10.948 -0.681 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.888 11.464 -1.140 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.373 11.606 1.357 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.092 11.398 1.626 1.00 26.06 H new ATOM 828 N ASP A 52 0.328 8.781 -2.522 1.00 12.71 N ATOM 829 CA ASP A 52 0.271 8.004 -3.779 1.00 16.56 C ATOM 830 C ASP A 52 1.451 8.083 -4.768 1.00 15.83 C ATOM 831 O ASP A 52 1.933 7.085 -5.256 1.00 17.21 O ATOM 832 CB ASP A 52 -1.058 8.336 -4.502 1.00 21.05 C ATOM 833 CG ASP A 52 -2.217 8.170 -3.530 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.758 7.103 -3.410 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.698 9.139 -2.869 1.00 28.37 O ATOM 0 H ASP A 52 -0.552 9.266 -2.346 1.00 12.71 H new ATOM 0 HA ASP A 52 0.342 6.970 -3.441 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.032 9.357 -4.883 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.192 7.678 -5.361 1.00 21.05 H new ATOM 840 N GLY A 53 1.929 9.295 -5.165 1.00 15.00 N ATOM 841 CA GLY A 53 2.921 9.482 -6.203 1.00 11.77 C ATOM 842 C GLY A 53 4.281 9.435 -5.691 1.00 11.10 C ATOM 843 O GLY A 53 5.192 9.612 -6.419 1.00 11.25 O ATOM 0 H GLY A 53 1.614 10.172 -4.750 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.796 8.711 -6.963 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.754 10.442 -6.692 1.00 11.77 H new ATOM 847 N ARG A 54 4.511 9.189 -4.420 1.00 8.53 N ATOM 848 CA ARG A 54 5.855 9.035 -3.896 1.00 9.05 C ATOM 849 C ARG A 54 6.304 7.582 -3.980 1.00 8.96 C ATOM 850 O ARG A 54 5.477 6.691 -4.240 1.00 11.60 O ATOM 851 CB ARG A 54 6.051 9.539 -2.403 1.00 7.97 C ATOM 852 CG ARG A 54 5.290 10.843 -2.215 1.00 9.62 C ATOM 853 CD ARG A 54 5.879 11.607 -1.024 1.00 12.20 C ATOM 854 NE ARG A 54 4.925 12.712 -0.667 1.00 18.23 N ATOM 855 CZ ARG A 54 5.031 13.993 -1.031 1.00 22.08 C ATOM 856 NH1 ARG A 54 5.889 14.467 -1.939 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.208 14.870 -0.493 1.00 23.38 N ATOM 0 H ARG A 54 3.775 9.090 -3.720 1.00 8.53 H new ATOM 0 HA ARG A 54 6.469 9.676 -4.529 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.689 8.787 -1.702 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.110 9.688 -2.192 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.356 11.449 -3.119 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.233 10.639 -2.044 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.023 10.938 -0.175 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.857 12.015 -1.278 1.00 12.20 H new ATOM 0 HE ARG A 54 4.121 12.460 -0.093 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.531 13.832 -2.414 1.00 25.50 H new ATOM 0 HH12 ARG A 54 5.902 15.463 -2.157 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.510 14.565 0.185 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.269 15.854 -0.755 1.00 23.38 H new ATOM 871 N THR A 55 7.633 7.256 -3.770 1.00 9.05 N ATOM 872 CA THR A 55 8.117 5.872 -3.984 1.00 9.03 C ATOM 873 C THR A 55 8.402 5.214 -2.625 1.00 8.15 C ATOM 874 O THR A 55 8.543 5.873 -1.597 1.00 5.91 O ATOM 875 CB THR A 55 9.311 5.617 -4.949 1.00 11.15 C ATOM 876 OG1 THR A 55 10.495 6.100 -4.429 1.00 11.95 O ATOM 877 CG2 THR A 55 9.135 6.253 -6.283 1.00 11.71 C ATOM 0 H THR A 55 8.347 7.917 -3.465 1.00 9.05 H new ATOM 0 HA THR A 55 7.287 5.419 -4.526 1.00 9.03 H new ATOM 0 HB THR A 55 9.343 4.534 -5.065 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.382 7.040 -4.175 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.002 6.036 -6.907 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.238 5.857 -6.759 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.036 7.332 -6.162 1.00 11.71 H new ATOM 885 N LEU A 56 8.479 3.901 -2.601 1.00 6.91 N ATOM 886 CA LEU A 56 8.815 3.060 -1.447 1.00 8.29 C ATOM 887 C LEU A 56 10.227 3.491 -0.894 1.00 8.05 C ATOM 888 O LEU A 56 10.456 3.396 0.318 1.00 10.17 O ATOM 889 CB LEU A 56 8.981 1.582 -1.825 1.00 6.60 C ATOM 890 CG LEU A 56 7.674 0.740 -1.838 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.668 0.830 -3.061 1.00 9.85 C ATOM 892 CD2 LEU A 56 8.111 -0.765 -1.859 1.00 8.64 C ATOM 0 H LEU A 56 8.299 3.345 -3.437 1.00 6.91 H new ATOM 0 HA LEU A 56 8.002 3.182 -0.731 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.437 1.528 -2.814 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.680 1.123 -1.126 1.00 6.60 H new ATOM 0 HG LEU A 56 7.137 1.141 -0.979 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.819 0.170 -2.883 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.314 1.856 -3.166 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.178 0.527 -3.975 1.00 9.85 H new ATOM 0 HD21 LEU A 56 7.226 -1.401 -1.869 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.707 -0.959 -2.751 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.705 -0.984 -0.972 1.00 8.64 H new ATOM 904 N SER A 57 11.270 3.811 -1.706 1.00 8.92 N ATOM 905 CA SER A 57 12.598 4.287 -1.281 1.00 9.00 C ATOM 906 C SER A 57 12.484 5.656 -0.528 1.00 9.44 C ATOM 907 O SER A 57 13.250 5.929 0.415 1.00 10.91 O ATOM 908 CB SER A 57 13.602 4.419 -2.376 1.00 10.32 C ATOM 909 OG SER A 57 14.941 4.621 -1.897 1.00 13.59 O ATOM 0 H SER A 57 11.196 3.738 -2.721 1.00 8.92 H new ATOM 0 HA SER A 57 12.966 3.504 -0.618 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.576 3.521 -2.994 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.323 5.255 -3.017 1.00 10.32 H new ATOM 0 HG SER A 57 15.553 4.699 -2.659 1.00 13.59 H new ATOM 915 N ASP A 58 11.558 6.545 -0.945 1.00 9.11 N ATOM 916 CA ASP A 58 11.396 7.821 -0.205 1.00 7.91 C ATOM 917 C ASP A 58 10.758 7.714 1.173 1.00 9.12 C ATOM 918 O ASP A 58 10.919 8.657 1.967 1.00 8.61 O ATOM 919 CB ASP A 58 10.403 8.661 -1.010 1.00 8.41 C ATOM 920 CG ASP A 58 10.897 8.956 -2.425 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.989 9.580 -2.578 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.259 8.491 -3.397 1.00 11.70 O ATOM 0 H ASP A 58 10.939 6.418 -1.746 1.00 9.11 H new ATOM 0 HA ASP A 58 12.402 8.221 -0.079 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.449 8.137 -1.064 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.221 9.601 -0.489 1.00 8.41 H new ATOM 927 N TYR A 59 10.076 6.612 1.488 1.00 7.97 N ATOM 928 CA TYR A 59 9.487 6.325 2.772 1.00 8.45 C ATOM 929 C TYR A 59 10.270 5.292 3.537 1.00 10.98 C ATOM 930 O TYR A 59 9.850 4.779 4.541 1.00 12.95 O ATOM 931 CB TYR A 59 8.006 5.864 2.653 1.00 7.94 C ATOM 932 CG TYR A 59 7.110 7.144 2.431 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.834 8.018 3.539 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.245 7.181 1.302 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.860 8.980 3.455 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.287 8.180 1.220 1.00 6.52 C ATOM 937 CZ TYR A 59 5.073 9.040 2.275 1.00 6.76 C ATOM 938 OH TYR A 59 3.892 9.813 2.287 1.00 7.63 O ATOM 0 H TYR A 59 9.918 5.865 0.811 1.00 7.97 H new ATOM 0 HA TYR A 59 9.515 7.265 3.323 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.889 5.169 1.821 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.698 5.336 3.555 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.402 7.915 4.452 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.333 6.441 0.520 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.696 9.674 4.266 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.702 8.285 0.319 1.00 6.52 H new ATOM 0 HH TYR A 59 4.119 10.759 2.165 1.00 7.63 H new ATOM 948 N ASN A 60 11.407 4.895 2.958 1.00 12.38 N ATOM 949 CA ASN A 60 12.342 3.964 3.572 1.00 13.94 C ATOM 950 C ASN A 60 11.659 2.601 3.839 1.00 14.16 C ATOM 951 O ASN A 60 11.767 1.940 4.896 1.00 14.26 O ATOM 952 CB ASN A 60 13.020 4.553 4.829 1.00 19.23 C ATOM 953 CG ASN A 60 13.566 5.935 4.398 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.053 6.013 3.252 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.576 6.906 5.328 1.00 24.09 N ATOM 0 H ASN A 60 11.703 5.219 2.037 1.00 12.38 H new ATOM 0 HA ASN A 60 13.152 3.788 2.864 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.308 4.651 5.649 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.824 3.906 5.180 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.011 7.805 5.122 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.149 6.743 6.240 1.00 24.09 H new ATOM 962 N ILE A 61 10.819 2.112 2.855 1.00 11.08 N ATOM 963 CA ILE A 61 10.127 0.851 2.957 1.00 11.78 C ATOM 964 C ILE A 61 11.025 -0.224 2.408 1.00 13.74 C ATOM 965 O ILE A 61 11.404 -0.238 1.223 1.00 14.60 O ATOM 966 CB ILE A 61 8.754 0.891 2.317 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.882 1.924 2.979 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.045 -0.448 2.371 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.526 2.122 2.261 1.00 11.42 C ATOM 0 H ILE A 61 10.630 2.612 1.986 1.00 11.08 H new ATOM 0 HA ILE A 61 9.919 0.624 4.003 1.00 11.78 H new ATOM 0 HB ILE A 61 8.918 1.151 1.271 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.700 1.629 4.012 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.414 2.875 3.008 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.067 -0.361 1.898 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.638 -1.195 1.843 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.920 -0.752 3.410 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.943 2.879 2.786 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.701 2.446 1.235 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.977 1.181 2.255 1.00 11.42 H new ATOM 981 N GLN A 62 11.538 -1.118 3.309 1.00 13.97 N ATOM 982 CA GLN A 62 12.513 -2.154 2.882 1.00 15.52 C ATOM 983 C GLN A 62 11.890 -3.483 2.765 1.00 13.94 C ATOM 984 O GLN A 62 10.706 -3.599 2.749 1.00 12.15 O ATOM 985 CB GLN A 62 13.663 -2.137 3.775 1.00 19.53 C ATOM 986 CG GLN A 62 14.252 -0.714 4.004 1.00 26.38 C ATOM 987 CD GLN A 62 15.436 -0.822 4.938 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.818 -1.939 5.312 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.012 0.321 5.338 1.00 32.71 N ATOM 0 H GLN A 62 11.299 -1.138 4.300 1.00 13.97 H new ATOM 0 HA GLN A 62 12.867 -1.918 1.879 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.372 -2.560 4.737 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.441 -2.782 3.365 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.559 -0.275 3.055 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.494 -0.056 4.429 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.658 1.216 5.000 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.804 0.295 5.980 1.00 32.71 H new ATOM 998 N LYS A 63 12.703 -4.531 2.639 1.00 11.73 N ATOM 999 CA LYS A 63 12.169 -5.899 2.548 1.00 11.97 C ATOM 1000 C LYS A 63 11.510 -6.394 3.848 1.00 10.41 C ATOM 1001 O LYS A 63 11.781 -5.941 4.950 1.00 9.59 O ATOM 1002 CB LYS A 63 13.255 -6.933 2.086 1.00 13.73 C ATOM 1003 CG LYS A 63 14.133 -7.588 3.112 1.00 16.98 C ATOM 1004 CD LYS A 63 15.297 -8.536 2.630 1.00 20.19 C ATOM 1005 CE LYS A 63 16.050 -9.118 3.844 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.035 -10.108 3.330 1.00 25.97 N ATOM 0 H LYS A 63 13.720 -4.467 2.598 1.00 11.73 H new ATOM 0 HA LYS A 63 11.390 -5.836 1.788 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.741 -7.725 1.541 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.906 -6.427 1.373 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.581 -6.798 3.715 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.489 -8.168 3.774 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.889 -9.345 2.024 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.989 -7.981 1.996 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.556 -8.326 4.397 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.354 -9.594 4.534 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.561 -10.520 4.127 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.534 -10.862 2.818 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.699 -9.634 2.685 1.00 25.97 H new ATOM 1020 N GLU A 64 10.465 -7.235 3.698 1.00 10.04 N ATOM 1021 CA GLU A 64 9.512 -7.749 4.695 1.00 10.94 C ATOM 1022 C GLU A 64 8.861 -6.631 5.534 1.00 9.74 C ATOM 1023 O GLU A 64 8.454 -6.809 6.714 1.00 9.42 O ATOM 1024 CB GLU A 64 10.239 -8.734 5.681 1.00 18.31 C ATOM 1025 CG GLU A 64 10.796 -9.952 4.960 1.00 24.16 C ATOM 1026 CD GLU A 64 11.469 -10.878 6.003 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.805 -11.686 6.689 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.723 -10.817 6.058 1.00 31.72 O ATOM 0 H GLU A 64 10.248 -7.609 2.774 1.00 10.04 H new ATOM 0 HA GLU A 64 8.729 -8.258 4.133 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.050 -8.209 6.186 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.540 -9.057 6.452 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.997 -10.483 4.442 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.519 -9.646 4.203 1.00 24.16 H new ATOM 1035 N SER A 65 8.645 -5.468 4.945 1.00 6.85 N ATOM 1036 CA SER A 65 7.671 -4.472 5.488 1.00 6.90 C ATOM 1037 C SER A 65 6.306 -4.932 5.538 1.00 4.72 C ATOM 1038 O SER A 65 5.829 -5.612 4.588 1.00 3.91 O ATOM 1039 CB SER A 65 7.671 -3.097 4.835 1.00 7.28 C ATOM 1040 OG SER A 65 9.026 -2.520 4.734 1.00 10.56 O ATOM 0 H SER A 65 9.118 -5.169 4.092 1.00 6.85 H new ATOM 0 HA SER A 65 8.065 -4.363 6.498 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.236 -3.172 3.838 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.035 -2.425 5.411 1.00 7.28 H new ATOM 0 HG SER A 65 9.509 -2.947 3.996 1.00 10.56 H new ATOM 1046 N THR A 66 5.548 -4.504 6.557 1.00 4.48 N ATOM 1047 CA THR A 66 4.191 -4.646 6.662 1.00 3.80 C ATOM 1048 C THR A 66 3.679 -3.272 6.424 1.00 4.60 C ATOM 1049 O THR A 66 4.005 -2.292 7.069 1.00 5.33 O ATOM 1050 CB THR A 66 3.728 -5.079 8.057 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.226 -6.396 8.307 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.253 -5.227 8.107 1.00 3.40 C ATOM 0 H THR A 66 5.951 -4.021 7.360 1.00 4.48 H new ATOM 0 HA THR A 66 3.837 -5.411 5.971 1.00 3.80 H new ATOM 0 HB THR A 66 4.077 -4.331 8.769 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.941 -6.690 9.197 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.952 -5.535 9.108 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.783 -4.274 7.864 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.938 -5.981 7.386 1.00 3.40 H new ATOM 1060 N LEU A 67 2.708 -3.224 5.527 1.00 4.17 N ATOM 1061 CA LEU A 67 1.945 -2.054 5.165 1.00 3.85 C ATOM 1062 C LEU A 67 0.575 -2.341 5.636 1.00 3.80 C ATOM 1063 O LEU A 67 -0.026 -3.378 5.328 1.00 5.54 O ATOM 1064 CB LEU A 67 1.915 -1.842 3.668 1.00 7.18 C ATOM 1065 CG LEU A 67 3.074 -1.006 3.048 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.363 -1.855 3.062 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.665 -0.666 1.620 1.00 11.66 C ATOM 0 H LEU A 67 2.419 -4.052 5.005 1.00 4.17 H new ATOM 0 HA LEU A 67 2.380 -1.155 5.602 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.909 -2.820 3.188 1.00 7.18 H new ATOM 0 HB3 LEU A 67 0.973 -1.356 3.414 1.00 7.18 H new ATOM 0 HG LEU A 67 3.262 -0.091 3.610 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.182 -1.280 2.630 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.610 -2.124 4.089 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.208 -2.761 2.477 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.451 -0.078 1.146 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.511 -1.586 1.057 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.740 -0.090 1.634 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.079 -1.346 6.260 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.424 -1.430 6.766 1.00 4.17 C ATOM 1081 C HIS A 68 -2.399 -0.987 5.716 1.00 5.32 C ATOM 1082 O HIS A 68 -2.281 0.132 5.179 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.542 -0.596 8.112 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.428 -1.023 9.022 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.903 -0.611 8.974 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.434 -1.936 10.010 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.621 -1.251 9.929 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.819 -2.086 10.589 1.00 16.30 N ATOM 0 H HIS A 68 0.348 -0.434 6.423 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.671 -2.464 7.006 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.477 0.472 7.905 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.508 -0.771 8.585 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.281 0.072 8.317 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.310 -2.487 10.317 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.674 -1.107 10.124 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.389 -1.824 5.461 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.462 -1.355 4.560 1.00 3.97 C ATOM 1098 C LEU A 69 -5.635 -0.747 5.313 1.00 5.07 C ATOM 1099 O LEU A 69 -6.232 -1.430 6.142 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.971 -2.437 3.634 1.00 6.08 C ATOM 1101 CG LEU A 69 -6.122 -2.238 2.623 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.840 -1.051 1.599 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.517 -3.593 1.981 1.00 9.96 C ATOM 0 H LEU A 69 -3.486 -2.771 5.828 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.994 -0.578 3.955 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -4.111 -2.771 3.054 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.267 -3.269 4.272 1.00 6.08 H new ATOM 0 HG LEU A 69 -7.008 -1.896 3.158 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.681 -0.956 0.912 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.713 -0.118 2.149 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.933 -1.265 1.034 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.329 -3.436 1.271 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.656 -4.014 1.461 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.843 -4.283 2.759 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.955 0.529 5.095 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.144 1.114 5.677 1.00 6.26 C ATOM 1117 C VAL A 70 -8.017 1.525 4.472 1.00 9.22 C ATOM 1118 O VAL A 70 -7.611 2.127 3.499 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.928 2.383 6.503 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.256 3.032 7.007 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.106 2.026 7.740 1.00 8.54 C ATOM 0 H VAL A 70 -5.405 1.168 4.521 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.567 0.378 6.361 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.428 3.098 5.849 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.027 3.927 7.585 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.877 3.301 6.152 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.793 2.321 7.636 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.943 2.922 8.340 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.643 1.285 8.332 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.144 1.616 7.432 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.292 1.173 4.451 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.233 1.381 3.315 1.00 16.06 C ATOM 1133 C LEU A 71 -11.086 2.555 3.766 1.00 18.09 C ATOM 1134 O LEU A 71 -11.444 2.685 4.964 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.208 0.197 2.942 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.518 -1.059 2.268 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.588 -1.968 1.673 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.491 -0.658 1.237 1.00 19.57 C ATOM 0 H LEU A 71 -9.737 0.715 5.246 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.634 1.509 2.414 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.718 -0.131 3.848 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.973 0.577 2.265 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.975 -1.608 3.037 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.114 -2.833 1.209 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.261 -2.303 2.462 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.155 -1.419 0.922 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.044 -1.552 0.802 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.972 -0.074 0.452 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.714 -0.058 1.711 1.00 19.57 H new