USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=16 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 7 THR OG1 : rot 109:sc= 0.438 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.326 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -171:sc= 0.201 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 163:sc= 0.198 USER MOD Single : A 1 MET CE :methyl -160:sc=-0.00539 (180deg=-0.0968) USER MOD Single : A 1 MET N :NH3+ 177:sc= 1.26 (180deg=1.13) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= 0.969 (180deg=0.605) USER MOD Single : A 14 THR OG1 : rot -100:sc= 0.19 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.022 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -169:sc= 2.46 (180deg=2.39) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0289 K(o=-0.029,f=-0.67) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.126 X(o=-0.13,f=-0.13) USER MOD Single : A 41 GLN : amide:sc= 0.439 K(o=0.44,f=-2) 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=-0.0036) USER MOD Single : A 55 THR OG1 : rot -58:sc= -0.0478 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 110:sc= 0.627 USER MOD Single : A 60 ASN : amide:sc= -0.181 K(o=-0.18,f=-1.5!) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.0071) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 98:sc= 1.19 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.749 0.732 -5.340 1.00 9.67 N ATOM 2 CA MET A 1 -12.706 1.580 -4.128 1.00 10.38 C ATOM 3 C MET A 1 -11.444 2.354 -3.961 1.00 9.62 C ATOM 4 O MET A 1 -10.459 2.095 -4.651 1.00 9.62 O ATOM 5 CB MET A 1 -12.950 0.644 -2.933 1.00 13.77 C ATOM 6 CG MET A 1 -11.914 -0.439 -2.626 1.00 16.29 C ATOM 7 SD MET A 1 -12.263 -1.459 -1.161 1.00 17.17 S ATOM 8 CE MET A 1 -10.650 -2.259 -1.394 1.00 16.11 C ATOM 0 H1 MET A 1 -13.637 0.191 -5.354 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.697 1.334 -6.187 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.943 0.075 -5.333 1.00 9.67 H new ATOM 0 HA MET A 1 -13.473 2.350 -4.210 1.00 10.38 H new ATOM 0 HB2 MET A 1 -13.054 1.264 -2.043 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.909 0.150 -3.090 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.831 -1.095 -3.493 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.943 0.038 -2.493 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.639 -3.215 -0.871 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.476 -2.425 -2.457 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.865 -1.618 -0.994 1.00 16.11 H new ATOM 20 N GLN A 2 -11.493 3.325 -3.031 1.00 9.27 N ATOM 21 CA GLN A 2 -10.387 4.192 -2.768 1.00 9.07 C ATOM 22 C GLN A 2 -9.876 3.928 -1.394 1.00 8.72 C ATOM 23 O GLN A 2 -10.606 3.742 -0.421 1.00 8.22 O ATOM 24 CB GLN A 2 -10.781 5.670 -2.931 1.00 14.46 C ATOM 25 CG GLN A 2 -10.971 6.193 -4.356 1.00 17.01 C ATOM 26 CD GLN A 2 -10.965 7.713 -4.268 1.00 20.10 C ATOM 27 OE1 GLN A 2 -11.406 8.248 -3.253 1.00 21.89 O ATOM 28 NE2 GLN A 2 -10.454 8.377 -5.340 1.00 19.49 N ATOM 0 H GLN A 2 -12.313 3.511 -2.453 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.599 3.989 -3.494 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -11.710 5.833 -2.385 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -10.016 6.278 -2.448 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -10.172 5.840 -5.008 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -11.909 5.833 -4.778 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -10.108 7.855 -6.145 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -10.417 9.396 -5.338 1.00 19.49 H new ATOM 37 N ILE A 3 -8.534 3.850 -1.351 1.00 5.87 N ATOM 38 CA ILE A 3 -7.805 3.656 -0.136 1.00 5.07 C ATOM 39 C ILE A 3 -6.846 4.793 -0.061 1.00 4.01 C ATOM 40 O ILE A 3 -6.536 5.464 -1.044 1.00 4.61 O ATOM 41 CB ILE A 3 -7.091 2.343 -0.013 1.00 6.55 C ATOM 42 CG1 ILE A 3 -6.096 2.169 -1.173 1.00 4.72 C ATOM 43 CG2 ILE A 3 -8.193 1.277 0.116 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.261 0.893 -1.273 1.00 10.83 C ATOM 0 H ILE A 3 -7.942 3.923 -2.179 1.00 5.87 H new ATOM 0 HA ILE A 3 -8.511 3.629 0.694 1.00 5.07 H new ATOM 0 HB ILE A 3 -6.453 2.262 0.867 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.660 2.262 -2.101 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.403 3.009 -1.135 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.737 0.292 0.210 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.797 1.483 1.000 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.827 1.300 -0.770 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.618 0.947 -2.151 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.646 0.790 -0.379 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.923 0.031 -1.360 1.00 10.83 H new ATOM 56 N PHE A 4 -6.377 5.096 1.163 1.00 4.55 N ATOM 57 CA PHE A 4 -5.335 6.040 1.423 1.00 4.68 C ATOM 58 C PHE A 4 -4.028 5.403 1.750 1.00 5.30 C ATOM 59 O PHE A 4 -3.884 4.723 2.764 1.00 5.58 O ATOM 60 CB PHE A 4 -5.749 6.959 2.585 1.00 4.83 C ATOM 61 CG PHE A 4 -7.133 7.470 2.375 1.00 7.97 C ATOM 62 CD1 PHE A 4 -7.303 8.255 1.260 1.00 8.34 C ATOM 63 CD2 PHE A 4 -8.126 7.433 3.326 1.00 6.69 C ATOM 64 CE1 PHE A 4 -8.437 9.005 1.052 1.00 10.61 C ATOM 65 CE2 PHE A 4 -9.347 7.969 2.989 1.00 9.10 C ATOM 66 CZ PHE A 4 -9.489 8.820 1.918 1.00 8.90 C ATOM 0 H PHE A 4 -6.742 4.662 2.011 1.00 4.55 H new ATOM 0 HA PHE A 4 -5.195 6.608 0.504 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -5.695 6.412 3.526 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -5.054 7.795 2.662 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -6.517 8.284 0.520 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -7.954 7.000 4.300 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -8.499 9.713 0.239 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -10.215 7.716 3.580 1.00 9.10 H new ATOM 0 HZ PHE A 4 -10.422 9.340 1.758 1.00 8.90 H new ATOM 76 N VAL A 5 -2.957 5.523 0.945 1.00 4.44 N ATOM 77 CA VAL A 5 -1.591 5.206 1.224 1.00 3.87 C ATOM 78 C VAL A 5 -1.021 6.530 1.602 1.00 4.93 C ATOM 79 O VAL A 5 -0.890 7.500 0.857 1.00 6.84 O ATOM 80 CB VAL A 5 -0.806 4.684 0.057 1.00 2.99 C ATOM 81 CG1 VAL A 5 0.628 4.298 0.458 1.00 5.28 C ATOM 82 CG2 VAL A 5 -1.404 3.339 -0.392 1.00 9.13 C ATOM 0 H VAL A 5 -3.064 5.882 -0.004 1.00 4.44 H new ATOM 0 HA VAL A 5 -1.539 4.414 1.971 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.827 5.470 -0.698 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.162 3.925 -0.416 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.144 5.174 0.852 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.596 3.522 1.222 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.838 2.954 -1.240 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.354 2.626 0.431 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -2.444 3.483 -0.685 1.00 9.13 H new ATOM 92 N LYS A 6 -0.598 6.571 2.878 1.00 6.04 N ATOM 93 CA LYS A 6 0.022 7.624 3.622 1.00 6.12 C ATOM 94 C LYS A 6 1.460 7.307 3.851 1.00 6.57 C ATOM 95 O LYS A 6 1.750 6.161 4.190 1.00 5.76 O ATOM 96 CB LYS A 6 -0.773 7.705 4.936 1.00 7.45 C ATOM 97 CG LYS A 6 -2.086 8.446 4.674 1.00 11.12 C ATOM 98 CD LYS A 6 -2.925 8.876 5.879 1.00 14.54 C ATOM 99 CE LYS A 6 -4.033 9.891 5.590 1.00 18.84 C ATOM 100 NZ LYS A 6 -3.571 11.291 5.711 1.00 20.55 N ATOM 0 H LYS A 6 -0.709 5.745 3.467 1.00 6.04 H new ATOM 0 HA LYS A 6 0.006 8.581 3.101 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.974 6.704 5.317 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -0.192 8.225 5.697 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.854 9.339 4.093 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.708 7.809 4.045 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -3.378 7.987 6.318 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -2.258 9.299 6.630 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -4.418 9.726 4.584 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -4.861 9.725 6.279 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -4.388 11.932 5.656 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -3.090 11.420 6.624 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -2.910 11.506 4.938 1.00 20.55 H new ATOM 114 N THR A 7 2.353 8.286 3.620 1.00 7.41 N ATOM 115 CA THR A 7 3.764 8.190 3.830 1.00 7.48 C ATOM 116 C THR A 7 4.228 8.357 5.236 1.00 8.75 C ATOM 117 O THR A 7 3.423 8.241 6.159 1.00 8.58 O ATOM 118 CB THR A 7 4.616 8.887 2.811 1.00 9.61 C ATOM 119 OG1 THR A 7 4.613 10.300 2.957 1.00 11.78 O ATOM 120 CG2 THR A 7 3.967 8.741 1.425 1.00 9.17 C ATOM 0 H THR A 7 2.072 9.200 3.265 1.00 7.41 H new ATOM 0 HA THR A 7 3.941 7.132 3.637 1.00 7.48 H new ATOM 0 HB THR A 7 5.608 8.452 2.930 1.00 9.61 H new ATOM 0 HG1 THR A 7 5.483 10.596 3.297 1.00 11.78 H new ATOM 0 HG21 THR A 7 4.582 9.246 0.680 1.00 9.17 H new ATOM 0 HG22 THR A 7 3.884 7.684 1.171 1.00 9.17 H new ATOM 0 HG23 THR A 7 2.974 9.189 1.439 1.00 9.17 H new ATOM 128 N LEU A 8 5.553 8.410 5.463 1.00 9.84 N ATOM 129 CA LEU A 8 6.171 8.525 6.747 1.00 14.15 C ATOM 130 C LEU A 8 6.144 9.927 7.251 1.00 17.37 C ATOM 131 O LEU A 8 5.928 10.272 8.412 1.00 17.01 O ATOM 132 CB LEU A 8 7.680 8.231 6.721 1.00 16.63 C ATOM 133 CG LEU A 8 8.345 8.183 8.107 1.00 18.88 C ATOM 134 CD1 LEU A 8 7.962 7.035 9.056 1.00 18.59 C ATOM 135 CD2 LEU A 8 9.872 8.155 7.922 1.00 19.31 C ATOM 0 H LEU A 8 6.233 8.370 4.704 1.00 9.84 H new ATOM 0 HA LEU A 8 5.610 7.817 7.357 1.00 14.15 H new ATOM 0 HB2 LEU A 8 7.843 7.276 6.221 1.00 16.63 H new ATOM 0 HB3 LEU A 8 8.176 8.994 6.121 1.00 16.63 H new ATOM 0 HG LEU A 8 7.965 9.078 8.600 1.00 18.88 H new ATOM 0 HD11 LEU A 8 8.512 7.137 9.991 1.00 18.59 H new ATOM 0 HD12 LEU A 8 6.892 7.072 9.259 1.00 18.59 H new ATOM 0 HD13 LEU A 8 8.210 6.081 8.592 1.00 18.59 H new ATOM 0 HD21 LEU A 8 10.356 8.121 8.898 1.00 19.31 H new ATOM 0 HD22 LEU A 8 10.153 7.273 7.347 1.00 19.31 H new ATOM 0 HD23 LEU A 8 10.191 9.051 7.390 1.00 19.31 H new ATOM 147 N THR A 9 6.432 10.869 6.335 1.00 18.33 N ATOM 148 CA THR A 9 6.422 12.298 6.387 1.00 19.24 C ATOM 149 C THR A 9 5.023 12.797 6.510 1.00 19.48 C ATOM 150 O THR A 9 4.654 13.331 7.555 1.00 23.14 O ATOM 151 CB THR A 9 7.120 12.782 5.152 1.00 18.97 C ATOM 152 OG1 THR A 9 6.880 12.076 3.943 1.00 20.24 O ATOM 153 CG2 THR A 9 8.614 12.656 5.496 1.00 19.70 C ATOM 0 H THR A 9 6.719 10.568 5.404 1.00 18.33 H new ATOM 0 HA THR A 9 6.946 12.682 7.262 1.00 19.24 H new ATOM 0 HB THR A 9 6.747 13.783 4.934 1.00 18.97 H new ATOM 0 HG1 THR A 9 7.390 12.490 3.216 1.00 20.24 H new ATOM 0 HG21 THR A 9 9.212 12.989 4.648 1.00 19.70 H new ATOM 0 HG22 THR A 9 8.841 13.274 6.365 1.00 19.70 H new ATOM 0 HG23 THR A 9 8.849 11.615 5.720 1.00 19.70 H new ATOM 161 N GLY A 10 4.185 12.685 5.464 1.00 19.43 N ATOM 162 CA GLY A 10 2.878 13.261 5.539 1.00 18.74 C ATOM 163 C GLY A 10 2.553 13.608 4.127 1.00 17.62 C ATOM 164 O GLY A 10 2.264 14.783 3.903 1.00 19.74 O ATOM 0 H GLY A 10 4.403 12.209 4.588 1.00 19.43 H new ATOM 0 HA2 GLY A 10 2.156 12.558 5.953 1.00 18.74 H new ATOM 0 HA3 GLY A 10 2.867 14.143 6.179 1.00 18.74 H new ATOM 168 N LYS A 11 2.588 12.670 3.163 1.00 13.56 N ATOM 169 CA LYS A 11 1.906 12.822 1.916 1.00 11.91 C ATOM 170 C LYS A 11 0.877 11.751 1.799 1.00 10.18 C ATOM 171 O LYS A 11 1.117 10.568 2.036 1.00 9.10 O ATOM 172 CB LYS A 11 2.933 12.708 0.777 1.00 13.43 C ATOM 173 CG LYS A 11 2.320 13.030 -0.588 1.00 16.69 C ATOM 174 CD LYS A 11 3.270 12.697 -1.740 1.00 17.92 C ATOM 175 CE LYS A 11 2.702 13.051 -3.115 1.00 20.81 C ATOM 176 NZ LYS A 11 3.753 12.900 -4.146 1.00 21.93 N ATOM 0 H LYS A 11 3.099 11.791 3.251 1.00 13.56 H new ATOM 0 HA LYS A 11 1.415 13.794 1.859 1.00 11.91 H new ATOM 0 HB2 LYS A 11 3.764 13.387 0.970 1.00 13.43 H new ATOM 0 HB3 LYS A 11 3.344 11.698 0.760 1.00 13.43 H new ATOM 0 HG2 LYS A 11 1.393 12.469 -0.710 1.00 16.69 H new ATOM 0 HG3 LYS A 11 2.060 14.088 -0.628 1.00 16.69 H new ATOM 0 HD2 LYS A 11 4.208 13.232 -1.594 1.00 17.92 H new ATOM 0 HD3 LYS A 11 3.502 11.632 -1.714 1.00 17.92 H new ATOM 0 HE2 LYS A 11 1.857 12.403 -3.347 1.00 20.81 H new ATOM 0 HE3 LYS A 11 2.328 14.075 -3.111 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 3.315 12.890 -5.089 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 4.419 13.696 -4.082 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 4.264 12.007 -3.993 1.00 21.93 H new ATOM 190 N THR A 12 -0.264 12.053 1.156 1.00 9.63 N ATOM 191 CA THR A 12 -1.319 11.108 0.951 1.00 9.85 C ATOM 192 C THR A 12 -1.482 10.819 -0.501 1.00 11.66 C ATOM 193 O THR A 12 -1.859 11.739 -1.226 1.00 12.33 O ATOM 194 CB THR A 12 -2.616 11.573 1.543 1.00 10.85 C ATOM 195 OG1 THR A 12 -2.368 11.928 2.896 1.00 10.91 O ATOM 196 CG2 THR A 12 -3.717 10.499 1.568 1.00 9.63 C ATOM 0 H THR A 12 -0.459 12.976 0.769 1.00 9.63 H new ATOM 0 HA THR A 12 -1.039 10.190 1.468 1.00 9.85 H new ATOM 0 HB THR A 12 -2.967 12.396 0.920 1.00 10.85 H new ATOM 0 HG1 THR A 12 -3.105 12.481 3.229 1.00 10.91 H new ATOM 0 HG21 THR A 12 -4.622 10.916 2.011 1.00 9.63 H new ATOM 0 HG22 THR A 12 -3.929 10.171 0.550 1.00 9.63 H new ATOM 0 HG23 THR A 12 -3.382 9.648 2.161 1.00 9.63 H new ATOM 204 N ILE A 13 -1.263 9.551 -0.892 1.00 10.42 N ATOM 205 CA ILE A 13 -1.448 9.011 -2.203 1.00 11.84 C ATOM 206 C ILE A 13 -2.710 8.230 -2.073 1.00 10.55 C ATOM 207 O ILE A 13 -2.707 7.139 -1.506 1.00 11.92 O ATOM 208 CB ILE A 13 -0.427 8.158 -2.896 1.00 14.86 C ATOM 209 CG1 ILE A 13 0.990 8.667 -2.578 1.00 14.87 C ATOM 210 CG2 ILE A 13 -0.739 8.182 -4.401 1.00 17.08 C ATOM 211 CD1 ILE A 13 1.536 8.482 -1.164 1.00 16.46 C ATOM 0 H ILE A 13 -0.929 8.846 -0.235 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.403 9.879 -2.861 1.00 11.84 H new ATOM 0 HB ILE A 13 -0.469 7.127 -2.546 1.00 14.86 H new ATOM 0 HG12 ILE A 13 1.679 8.176 -3.265 1.00 14.87 H new ATOM 0 HG13 ILE A 13 1.017 9.733 -2.806 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -0.012 7.569 -4.933 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.740 7.787 -4.571 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -0.687 9.207 -4.767 1.00 17.08 H new ATOM 0 HD11 ILE A 13 2.544 8.894 -1.106 1.00 16.46 H new ATOM 0 HD12 ILE A 13 0.891 9.000 -0.454 1.00 16.46 H new ATOM 0 HD13 ILE A 13 1.564 7.420 -0.921 1.00 16.46 H new ATOM 223 N THR A 14 -3.826 8.764 -2.603 1.00 9.39 N ATOM 224 CA THR A 14 -5.122 8.163 -2.547 1.00 9.63 C ATOM 225 C THR A 14 -5.337 7.260 -3.712 1.00 11.20 C ATOM 226 O THR A 14 -5.365 7.758 -4.836 1.00 11.63 O ATOM 227 CB THR A 14 -6.201 9.204 -2.515 1.00 10.38 C ATOM 228 OG1 THR A 14 -6.014 10.036 -1.380 1.00 16.30 O ATOM 229 CG2 THR A 14 -7.565 8.501 -2.415 1.00 11.66 C ATOM 0 H THR A 14 -3.823 9.658 -3.094 1.00 9.39 H new ATOM 0 HA THR A 14 -5.171 7.579 -1.628 1.00 9.63 H new ATOM 0 HB THR A 14 -6.163 9.811 -3.420 1.00 10.38 H new ATOM 0 HG1 THR A 14 -6.627 9.759 -0.667 1.00 16.30 H new ATOM 0 HG21 THR A 14 -8.358 9.248 -2.391 1.00 11.66 H new ATOM 0 HG22 THR A 14 -7.704 7.852 -3.279 1.00 11.66 H new ATOM 0 HG23 THR A 14 -7.601 7.904 -1.504 1.00 11.66 H new ATOM 237 N LEU A 15 -5.429 5.923 -3.592 1.00 8.29 N ATOM 238 CA LEU A 15 -5.241 5.008 -4.675 1.00 9.03 C ATOM 239 C LEU A 15 -6.543 4.331 -4.933 1.00 8.59 C ATOM 240 O LEU A 15 -7.319 4.137 -3.998 1.00 7.79 O ATOM 241 CB LEU A 15 -4.096 4.004 -4.457 1.00 11.08 C ATOM 242 CG LEU A 15 -2.701 4.635 -4.607 1.00 15.79 C ATOM 243 CD1 LEU A 15 -1.754 3.505 -4.170 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.350 5.104 -6.029 1.00 15.88 C ATOM 0 H LEU A 15 -5.642 5.462 -2.707 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.926 5.573 -5.552 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.186 3.570 -3.461 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.197 3.187 -5.171 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.633 5.549 -4.017 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.722 3.848 -4.238 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -1.975 3.223 -3.141 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -1.893 2.642 -4.821 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -1.348 5.534 -6.033 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.383 4.254 -6.711 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -3.069 5.857 -6.352 1.00 15.88 H new ATOM 256 N GLU A 16 -6.863 3.932 -6.176 1.00 11.04 N ATOM 257 CA GLU A 16 -8.039 3.198 -6.530 1.00 11.50 C ATOM 258 C GLU A 16 -7.803 1.763 -6.855 1.00 10.13 C ATOM 259 O GLU A 16 -7.019 1.430 -7.742 1.00 9.83 O ATOM 260 CB GLU A 16 -8.805 3.894 -7.667 1.00 17.22 C ATOM 261 CG GLU A 16 -10.126 3.218 -8.038 1.00 23.33 C ATOM 262 CD GLU A 16 -11.012 4.121 -8.884 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.866 4.181 -10.134 1.00 28.86 O ATOM 264 OE2 GLU A 16 -11.811 4.801 -8.187 1.00 28.90 O ATOM 0 H GLU A 16 -6.268 4.133 -6.980 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.651 3.195 -5.628 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -9.006 4.925 -7.376 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -8.168 3.930 -8.550 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -9.921 2.297 -8.584 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -10.658 2.938 -7.129 1.00 23.33 H new ATOM 271 N VAL A 17 -8.407 0.832 -6.096 1.00 8.99 N ATOM 272 CA VAL A 17 -8.253 -0.577 -6.292 1.00 8.85 C ATOM 273 C VAL A 17 -9.546 -1.310 -6.188 1.00 8.04 C ATOM 274 O VAL A 17 -10.620 -0.777 -5.912 1.00 8.99 O ATOM 275 CB VAL A 17 -7.368 -1.108 -5.203 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.937 -0.583 -5.406 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.929 -0.622 -3.856 1.00 10.54 C ATOM 0 H VAL A 17 -9.024 1.067 -5.319 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.840 -0.726 -7.290 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.342 -2.198 -5.222 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.293 -0.968 -4.616 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.562 -0.915 -6.374 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.941 0.506 -5.373 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.303 -0.995 -3.045 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.937 0.468 -3.837 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.946 -0.994 -3.730 1.00 10.54 H new ATOM 287 N GLU A 18 -9.556 -2.608 -6.543 1.00 7.29 N ATOM 288 CA GLU A 18 -10.615 -3.528 -6.266 1.00 7.08 C ATOM 289 C GLU A 18 -10.178 -4.484 -5.210 1.00 6.45 C ATOM 290 O GLU A 18 -8.974 -4.519 -4.960 1.00 5.28 O ATOM 291 CB GLU A 18 -11.075 -4.264 -7.536 1.00 10.28 C ATOM 292 CG GLU A 18 -11.669 -3.456 -8.692 1.00 12.65 C ATOM 293 CD GLU A 18 -12.321 -4.368 -9.721 1.00 14.15 C ATOM 294 OE1 GLU A 18 -11.610 -5.107 -10.454 1.00 18.17 O ATOM 295 OE2 GLU A 18 -13.581 -4.372 -9.732 1.00 14.33 O ATOM 0 H GLU A 18 -8.783 -3.038 -7.051 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.477 -2.969 -5.902 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.218 -4.813 -7.926 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -11.818 -5.003 -7.236 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -12.407 -2.752 -8.306 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -10.885 -2.867 -9.168 1.00 12.65 H new ATOM 302 N PRO A 19 -11.035 -5.219 -4.566 1.00 7.24 N ATOM 303 CA PRO A 19 -10.659 -6.026 -3.441 1.00 7.07 C ATOM 304 C PRO A 19 -9.834 -7.202 -3.835 1.00 6.65 C ATOM 305 O PRO A 19 -9.076 -7.724 -3.019 1.00 6.37 O ATOM 306 CB PRO A 19 -11.919 -6.405 -2.667 1.00 7.61 C ATOM 307 CG PRO A 19 -12.924 -5.317 -3.080 1.00 8.16 C ATOM 308 CD PRO A 19 -12.482 -5.068 -4.531 1.00 7.49 C ATOM 0 HA PRO A 19 -10.010 -5.448 -2.783 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.271 -7.401 -2.934 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -11.746 -6.406 -1.591 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -13.957 -5.659 -3.014 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -12.844 -4.422 -2.462 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -12.960 -5.777 -5.207 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -12.774 -4.070 -4.857 1.00 7.49 H new ATOM 316 N SER A 20 -10.005 -7.618 -5.103 1.00 6.80 N ATOM 317 CA SER A 20 -9.358 -8.694 -5.786 1.00 6.28 C ATOM 318 C SER A 20 -7.937 -8.476 -6.177 1.00 8.45 C ATOM 319 O SER A 20 -7.174 -9.345 -6.595 1.00 7.26 O ATOM 320 CB SER A 20 -10.233 -9.112 -6.980 1.00 8.57 C ATOM 321 OG SER A 20 -11.466 -9.676 -6.558 1.00 11.13 O ATOM 0 H SER A 20 -10.671 -7.145 -5.714 1.00 6.80 H new ATOM 0 HA SER A 20 -9.271 -9.504 -5.062 1.00 6.28 H new ATOM 0 HB2 SER A 20 -10.427 -8.244 -7.610 1.00 8.57 H new ATOM 0 HB3 SER A 20 -9.693 -9.835 -7.591 1.00 8.57 H new ATOM 0 HG SER A 20 -11.996 -9.928 -7.343 1.00 11.13 H new ATOM 327 N ASP A 21 -7.522 -7.212 -5.974 1.00 7.50 N ATOM 328 CA ASP A 21 -6.181 -6.792 -6.236 1.00 7.70 C ATOM 329 C ASP A 21 -5.264 -7.074 -5.096 1.00 7.08 C ATOM 330 O ASP A 21 -5.674 -6.981 -3.940 1.00 8.11 O ATOM 331 CB ASP A 21 -6.180 -5.286 -6.547 1.00 11.00 C ATOM 332 CG ASP A 21 -6.953 -5.000 -7.827 1.00 15.32 C ATOM 333 OD1 ASP A 21 -7.160 -5.919 -8.663 1.00 14.36 O ATOM 334 OD2 ASP A 21 -7.334 -3.807 -7.970 1.00 18.03 O ATOM 0 H ASP A 21 -8.128 -6.470 -5.622 1.00 7.50 H new ATOM 0 HA ASP A 21 -5.812 -7.360 -7.090 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -6.626 -4.738 -5.717 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -5.154 -4.931 -6.649 1.00 11.00 H new ATOM 339 N THR A 22 -4.024 -7.464 -5.442 1.00 5.37 N ATOM 340 CA THR A 22 -2.980 -7.854 -4.547 1.00 6.01 C ATOM 341 C THR A 22 -2.265 -6.707 -3.921 1.00 8.01 C ATOM 342 O THR A 22 -2.410 -5.525 -4.230 1.00 8.11 O ATOM 343 CB THR A 22 -2.006 -8.756 -5.246 1.00 8.92 C ATOM 344 OG1 THR A 22 -1.548 -8.166 -6.453 1.00 10.22 O ATOM 345 CG2 THR A 22 -2.690 -10.109 -5.507 1.00 9.65 C ATOM 0 H THR A 22 -3.732 -7.509 -6.418 1.00 5.37 H new ATOM 0 HA THR A 22 -3.464 -8.390 -3.731 1.00 6.01 H new ATOM 0 HB THR A 22 -1.130 -8.912 -4.617 1.00 8.92 H new ATOM 0 HG1 THR A 22 -0.913 -8.770 -6.892 1.00 10.22 H new ATOM 0 HG21 THR A 22 -1.994 -10.776 -6.015 1.00 9.65 H new ATOM 0 HG22 THR A 22 -2.992 -10.553 -4.558 1.00 9.65 H new ATOM 0 HG23 THR A 22 -3.570 -9.957 -6.133 1.00 9.65 H new ATOM 353 N ILE A 23 -1.507 -7.026 -2.856 1.00 8.32 N ATOM 354 CA ILE A 23 -0.712 -6.053 -2.173 1.00 9.92 C ATOM 355 C ILE A 23 0.423 -5.638 -3.046 1.00 10.01 C ATOM 356 O ILE A 23 0.769 -4.458 -3.053 1.00 8.71 O ATOM 357 CB ILE A 23 -0.249 -6.586 -0.850 1.00 10.78 C ATOM 358 CG1 ILE A 23 -1.423 -7.160 -0.039 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.556 -5.526 -0.080 1.00 10.90 C ATOM 360 CD1 ILE A 23 -2.525 -6.141 0.251 1.00 12.30 C ATOM 0 H ILE A 23 -1.445 -7.966 -2.466 1.00 8.32 H new ATOM 0 HA ILE A 23 -1.313 -5.168 -1.962 1.00 9.92 H new ATOM 0 HB ILE A 23 0.431 -7.418 -1.031 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -1.852 -8.001 -0.583 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -1.044 -7.551 0.905 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.880 -5.938 0.876 1.00 10.90 H new ATOM 0 HG22 ILE A 23 1.429 -5.236 -0.665 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.069 -4.651 0.096 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.319 -6.617 0.826 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.111 -5.310 0.823 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -2.932 -5.768 -0.689 1.00 12.30 H new ATOM 372 N GLU A 24 0.949 -6.542 -3.892 1.00 9.54 N ATOM 373 CA GLU A 24 1.715 -6.234 -5.059 1.00 11.81 C ATOM 374 C GLU A 24 1.097 -5.259 -6.001 1.00 11.14 C ATOM 375 O GLU A 24 1.799 -4.426 -6.572 1.00 10.62 O ATOM 376 CB GLU A 24 2.079 -7.482 -5.881 1.00 19.24 C ATOM 377 CG GLU A 24 3.391 -7.337 -6.655 1.00 27.76 C ATOM 378 CD GLU A 24 3.586 -8.558 -7.542 1.00 32.92 C ATOM 379 OE1 GLU A 24 4.134 -9.587 -7.064 1.00 36.51 O ATOM 380 OE2 GLU A 24 3.219 -8.500 -8.746 1.00 34.80 O ATOM 0 H GLU A 24 0.832 -7.546 -3.752 1.00 9.54 H new ATOM 0 HA GLU A 24 2.601 -5.772 -4.624 1.00 11.81 H new ATOM 0 HB2 GLU A 24 2.153 -8.340 -5.212 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.273 -7.694 -6.583 1.00 19.24 H new ATOM 0 HG2 GLU A 24 3.371 -6.431 -7.261 1.00 27.76 H new ATOM 0 HG3 GLU A 24 4.227 -7.239 -5.962 1.00 27.76 H new ATOM 387 N ASN A 25 -0.237 -5.284 -6.172 1.00 9.43 N ATOM 388 CA ASN A 25 -0.889 -4.447 -7.131 1.00 10.96 C ATOM 389 C ASN A 25 -0.909 -3.039 -6.643 1.00 9.68 C ATOM 390 O ASN A 25 -0.745 -2.040 -7.342 1.00 9.33 O ATOM 391 CB ASN A 25 -2.343 -4.848 -7.432 1.00 16.78 C ATOM 392 CG ASN A 25 -2.839 -4.398 -8.798 1.00 22.31 C ATOM 393 OD1 ASN A 25 -3.328 -3.273 -8.887 1.00 25.66 O ATOM 394 ND2 ASN A 25 -2.767 -5.337 -9.780 1.00 24.70 N ATOM 0 H ASN A 25 -0.867 -5.887 -5.643 1.00 9.43 H new ATOM 0 HA ASN A 25 -0.313 -4.560 -8.050 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -2.432 -5.932 -7.364 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -2.992 -4.426 -6.664 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -3.144 -5.136 -10.706 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -2.336 -6.242 -9.590 1.00 24.70 H new ATOM 401 N VAL A 26 -1.066 -2.814 -5.327 1.00 6.52 N ATOM 402 CA VAL A 26 -1.002 -1.568 -4.626 1.00 5.53 C ATOM 403 C VAL A 26 0.377 -1.012 -4.711 1.00 4.42 C ATOM 404 O VAL A 26 0.576 0.157 -5.039 1.00 3.40 O ATOM 405 CB VAL A 26 -1.456 -1.682 -3.201 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.175 -0.399 -2.401 1.00 7.25 C ATOM 407 CG2 VAL A 26 -2.955 -2.028 -3.193 1.00 8.12 C ATOM 0 H VAL A 26 -1.258 -3.587 -4.689 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.696 -0.880 -5.110 1.00 5.53 H new ATOM 0 HB VAL A 26 -0.891 -2.474 -2.710 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.520 -0.527 -1.375 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.104 -0.197 -2.401 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.702 0.438 -2.859 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.303 -2.115 -2.164 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.513 -1.240 -3.699 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.113 -2.974 -3.710 1.00 8.12 H new ATOM 417 N LYS A 27 1.382 -1.884 -4.516 1.00 2.64 N ATOM 418 CA LYS A 27 2.700 -1.400 -4.786 1.00 4.14 C ATOM 419 C LYS A 27 2.985 -0.855 -6.144 1.00 5.58 C ATOM 420 O LYS A 27 3.831 0.016 -6.337 1.00 4.11 O ATOM 421 CB LYS A 27 3.679 -2.505 -4.355 1.00 3.97 C ATOM 422 CG LYS A 27 3.593 -2.771 -2.850 1.00 7.45 C ATOM 423 CD LYS A 27 4.678 -3.811 -2.566 1.00 9.02 C ATOM 424 CE LYS A 27 5.189 -3.743 -1.126 1.00 12.90 C ATOM 425 NZ LYS A 27 6.302 -4.656 -0.782 1.00 15.47 N ATOM 0 H LYS A 27 1.299 -2.849 -4.197 1.00 2.64 H new ATOM 0 HA LYS A 27 2.824 -0.487 -4.203 1.00 4.14 H new ATOM 0 HB2 LYS A 27 3.458 -3.422 -4.901 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.696 -2.215 -4.617 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.762 -1.859 -2.278 1.00 7.45 H new ATOM 0 HG3 LYS A 27 2.607 -3.144 -2.571 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.282 -4.808 -2.761 1.00 9.02 H new ATOM 0 HD3 LYS A 27 5.511 -3.659 -3.252 1.00 9.02 H new ATOM 0 HE2 LYS A 27 5.510 -2.721 -0.925 1.00 12.90 H new ATOM 0 HE3 LYS A 27 4.355 -3.953 -0.457 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 6.441 -4.661 0.249 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 6.075 -5.618 -1.105 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 7.174 -4.331 -1.247 1.00 15.47 H new ATOM 439 N ALA A 28 2.342 -1.423 -7.180 1.00 6.61 N ATOM 440 CA ALA A 28 2.718 -1.173 -8.537 1.00 7.74 C ATOM 441 C ALA A 28 2.324 0.215 -8.909 1.00 9.17 C ATOM 442 O ALA A 28 2.929 0.944 -9.693 1.00 11.45 O ATOM 443 CB ALA A 28 2.002 -2.175 -9.459 1.00 7.68 C ATOM 0 H ALA A 28 1.554 -2.062 -7.076 1.00 6.61 H new ATOM 0 HA ALA A 28 3.797 -1.288 -8.646 1.00 7.74 H new ATOM 0 HB1 ALA A 28 2.288 -1.986 -10.494 1.00 7.68 H new ATOM 0 HB2 ALA A 28 2.287 -3.190 -9.184 1.00 7.68 H new ATOM 0 HB3 ALA A 28 0.923 -2.060 -9.354 1.00 7.68 H new ATOM 449 N LYS A 29 1.246 0.651 -8.233 1.00 8.96 N ATOM 450 CA LYS A 29 0.683 1.965 -8.274 1.00 7.90 C ATOM 451 C LYS A 29 1.467 2.915 -7.435 1.00 6.92 C ATOM 452 O LYS A 29 1.495 4.081 -7.825 1.00 6.87 O ATOM 453 CB LYS A 29 -0.813 1.784 -7.965 1.00 10.28 C ATOM 454 CG LYS A 29 -1.665 0.928 -8.905 1.00 14.94 C ATOM 455 CD LYS A 29 -1.966 1.468 -10.304 1.00 19.69 C ATOM 456 CE LYS A 29 -2.754 0.480 -11.166 1.00 22.63 C ATOM 457 NZ LYS A 29 -3.078 1.067 -12.485 1.00 24.98 N ATOM 0 H LYS A 29 0.728 0.034 -7.608 1.00 8.96 H new ATOM 0 HA LYS A 29 0.748 2.454 -9.246 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -0.893 1.356 -6.966 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -1.263 2.776 -7.924 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -1.168 -0.035 -9.020 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -2.617 0.738 -8.410 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -2.530 2.396 -10.216 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -1.028 1.711 -10.804 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -2.173 -0.432 -11.303 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -3.674 0.198 -10.654 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -3.613 0.377 -13.050 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -3.652 1.924 -12.352 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -2.198 1.313 -12.981 1.00 24.98 H new ATOM 471 N ILE A 30 2.058 2.506 -6.298 1.00 4.57 N ATOM 472 CA ILE A 30 2.883 3.369 -5.510 1.00 5.58 C ATOM 473 C ILE A 30 4.157 3.674 -6.219 1.00 7.26 C ATOM 474 O ILE A 30 4.715 4.770 -6.185 1.00 9.46 O ATOM 475 CB ILE A 30 3.140 2.762 -4.162 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.818 2.759 -3.377 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.243 3.590 -3.482 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.893 1.861 -2.142 1.00 2.00 C ATOM 0 H ILE A 30 1.962 1.563 -5.920 1.00 4.57 H new ATOM 0 HA ILE A 30 2.355 4.311 -5.359 1.00 5.58 H new ATOM 0 HB ILE A 30 3.484 1.730 -4.222 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.574 3.777 -3.072 1.00 2.94 H new ATOM 0 HG13 ILE A 30 1.011 2.418 -4.026 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.455 3.174 -2.497 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.147 3.561 -4.090 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.910 4.622 -3.376 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.939 1.887 -1.615 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.111 0.838 -2.449 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.683 2.217 -1.480 1.00 2.00 H new ATOM 490 N GLN A 31 4.682 2.712 -7.000 1.00 7.06 N ATOM 491 CA GLN A 31 5.724 2.859 -7.968 1.00 8.67 C ATOM 492 C GLN A 31 5.332 3.844 -9.015 1.00 10.90 C ATOM 493 O GLN A 31 6.135 4.683 -9.418 1.00 9.63 O ATOM 494 CB GLN A 31 6.139 1.523 -8.607 1.00 9.12 C ATOM 495 CG GLN A 31 7.337 1.688 -9.545 1.00 10.76 C ATOM 496 CD GLN A 31 8.136 0.410 -9.755 1.00 13.78 C ATOM 497 OE1 GLN A 31 7.780 -0.720 -9.425 1.00 14.48 O ATOM 498 NE2 GLN A 31 9.318 0.503 -10.420 1.00 14.76 N ATOM 0 H GLN A 31 4.347 1.750 -6.948 1.00 7.06 H new ATOM 0 HA GLN A 31 6.597 3.234 -7.434 1.00 8.67 H new ATOM 0 HB2 GLN A 31 6.387 0.807 -7.823 1.00 9.12 H new ATOM 0 HB3 GLN A 31 5.297 1.109 -9.162 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.983 2.046 -10.512 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.998 2.456 -9.143 1.00 10.76 H new ATOM 0 HE21 GLN A 31 9.665 1.415 -10.719 1.00 14.76 H new ATOM 0 HE22 GLN A 31 9.858 -0.339 -10.620 1.00 14.76 H new ATOM 507 N ASP A 32 4.084 3.758 -9.510 1.00 10.93 N ATOM 508 CA ASP A 32 3.601 4.516 -10.622 1.00 14.01 C ATOM 509 C ASP A 32 3.557 5.965 -10.278 1.00 14.04 C ATOM 510 O ASP A 32 3.934 6.789 -11.110 1.00 13.39 O ATOM 511 CB ASP A 32 2.185 4.058 -11.008 1.00 18.01 C ATOM 512 CG ASP A 32 1.730 4.743 -12.288 1.00 24.33 C ATOM 513 OD1 ASP A 32 2.345 4.463 -13.352 1.00 26.29 O ATOM 514 OD2 ASP A 32 0.730 5.509 -12.289 1.00 25.17 O ATOM 0 H ASP A 32 3.381 3.132 -9.117 1.00 10.93 H new ATOM 0 HA ASP A 32 4.279 4.356 -11.460 1.00 14.01 H new ATOM 0 HB2 ASP A 32 2.171 2.977 -11.143 1.00 18.01 H new ATOM 0 HB3 ASP A 32 1.490 4.287 -10.200 1.00 18.01 H new ATOM 519 N LYS A 33 3.116 6.334 -9.062 1.00 14.22 N ATOM 520 CA LYS A 33 3.217 7.700 -8.652 1.00 14.00 C ATOM 521 C LYS A 33 4.609 8.000 -8.214 1.00 12.37 C ATOM 522 O LYS A 33 5.344 8.736 -8.871 1.00 12.17 O ATOM 523 CB LYS A 33 2.185 8.051 -7.567 1.00 18.62 C ATOM 524 CG LYS A 33 0.724 7.774 -7.925 1.00 24.00 C ATOM 525 CD LYS A 33 0.286 8.644 -9.105 1.00 27.61 C ATOM 526 CE LYS A 33 -1.228 8.628 -9.325 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.709 9.187 -10.608 1.00 30.06 N ATOM 0 H LYS A 33 2.699 5.704 -8.377 1.00 14.22 H new ATOM 0 HA LYS A 33 2.985 8.332 -9.509 1.00 14.00 H new ATOM 0 HB2 LYS A 33 2.431 7.492 -6.664 1.00 18.62 H new ATOM 0 HB3 LYS A 33 2.286 9.109 -7.325 1.00 18.62 H new ATOM 0 HG2 LYS A 33 0.599 6.721 -8.176 1.00 24.00 H new ATOM 0 HG3 LYS A 33 0.088 7.974 -7.063 1.00 24.00 H new ATOM 0 HD2 LYS A 33 0.613 9.670 -8.935 1.00 27.61 H new ATOM 0 HD3 LYS A 33 0.784 8.297 -10.011 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.574 7.597 -9.250 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.698 9.182 -8.512 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -2.746 9.124 -10.647 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.420 10.183 -10.683 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.300 8.647 -11.397 1.00 30.06 H new ATOM 541 N GLU A 34 5.059 7.340 -7.131 1.00 10.11 N ATOM 542 CA GLU A 34 6.155 7.810 -6.342 1.00 10.07 C ATOM 543 C GLU A 34 7.513 7.350 -6.747 1.00 9.32 C ATOM 544 O GLU A 34 8.506 7.942 -6.326 1.00 11.61 O ATOM 545 CB GLU A 34 5.907 7.596 -4.839 1.00 14.77 C ATOM 546 CG GLU A 34 4.501 8.021 -4.410 1.00 18.75 C ATOM 547 CD GLU A 34 4.183 9.505 -4.519 1.00 22.28 C ATOM 548 OE1 GLU A 34 5.004 10.305 -3.996 1.00 21.95 O ATOM 549 OE2 GLU A 34 3.161 9.900 -5.141 1.00 25.19 O ATOM 0 H GLU A 34 4.654 6.465 -6.798 1.00 10.11 H new ATOM 0 HA GLU A 34 6.177 8.879 -6.553 1.00 10.07 H new ATOM 0 HB2 GLU A 34 6.055 6.544 -4.596 1.00 14.77 H new ATOM 0 HB3 GLU A 34 6.644 8.161 -4.268 1.00 14.77 H new ATOM 0 HG2 GLU A 34 3.778 7.471 -5.013 1.00 18.75 H new ATOM 0 HG3 GLU A 34 4.352 7.714 -3.375 1.00 18.75 H new ATOM 556 N GLY A 35 7.664 6.246 -7.500 1.00 7.22 N ATOM 557 CA GLY A 35 8.900 5.751 -8.020 1.00 6.29 C ATOM 558 C GLY A 35 9.769 4.927 -7.133 1.00 6.93 C ATOM 559 O GLY A 35 10.992 4.952 -7.263 1.00 7.41 O ATOM 0 H GLY A 35 6.870 5.662 -7.762 1.00 7.22 H new ATOM 0 HA2 GLY A 35 8.672 5.157 -8.905 1.00 6.29 H new ATOM 0 HA3 GLY A 35 9.485 6.608 -8.353 1.00 6.29 H new ATOM 563 N ILE A 36 9.124 4.133 -6.260 1.00 5.86 N ATOM 564 CA ILE A 36 9.819 3.207 -5.420 1.00 6.07 C ATOM 565 C ILE A 36 9.599 1.799 -5.856 1.00 6.36 C ATOM 566 O ILE A 36 8.463 1.330 -5.816 1.00 6.18 O ATOM 567 CB ILE A 36 9.427 3.426 -3.989 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.506 4.920 -3.633 1.00 8.52 C ATOM 569 CG2 ILE A 36 10.217 2.575 -2.981 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.687 5.209 -2.376 1.00 9.49 C ATOM 0 H ILE A 36 8.112 4.133 -6.135 1.00 5.86 H new ATOM 0 HA ILE A 36 10.890 3.388 -5.509 1.00 6.07 H new ATOM 0 HB ILE A 36 8.395 3.086 -3.905 1.00 7.47 H new ATOM 0 HG12 ILE A 36 10.545 5.208 -3.473 1.00 8.52 H new ATOM 0 HG13 ILE A 36 9.133 5.519 -4.464 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.872 2.794 -1.971 1.00 7.36 H new ATOM 0 HG22 ILE A 36 10.061 1.518 -3.196 1.00 7.36 H new ATOM 0 HG23 ILE A 36 11.279 2.809 -3.060 1.00 7.36 H new ATOM 0 HD11 ILE A 36 8.752 6.270 -2.135 1.00 9.49 H new ATOM 0 HD12 ILE A 36 7.645 4.939 -2.550 1.00 9.49 H new ATOM 0 HD13 ILE A 36 9.079 4.624 -1.544 1.00 9.49 H new ATOM 582 N PRO A 37 10.612 1.032 -6.134 1.00 8.65 N ATOM 583 CA PRO A 37 10.469 -0.368 -6.412 1.00 9.18 C ATOM 584 C PRO A 37 10.002 -1.207 -5.273 1.00 9.85 C ATOM 585 O PRO A 37 10.329 -0.842 -4.145 1.00 8.51 O ATOM 586 CB PRO A 37 11.854 -0.845 -6.844 1.00 11.42 C ATOM 587 CG PRO A 37 12.472 0.444 -7.410 1.00 9.27 C ATOM 588 CD PRO A 37 11.880 1.591 -6.576 1.00 8.33 C ATOM 0 HA PRO A 37 9.693 -0.481 -7.169 1.00 9.18 H new ATOM 0 HB2 PRO A 37 12.429 -1.240 -6.007 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.799 -1.635 -7.593 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.559 0.424 -7.332 1.00 9.27 H new ATOM 0 HG3 PRO A 37 12.230 0.563 -8.466 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.522 1.856 -5.736 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.741 2.495 -7.169 1.00 8.33 H new ATOM 596 N PRO A 38 9.272 -2.252 -5.529 1.00 8.71 N ATOM 597 CA PRO A 38 8.255 -2.735 -4.641 1.00 9.08 C ATOM 598 C PRO A 38 8.878 -3.469 -3.505 1.00 9.28 C ATOM 599 O PRO A 38 8.256 -3.559 -2.448 1.00 6.50 O ATOM 600 CB PRO A 38 7.399 -3.625 -5.540 1.00 10.31 C ATOM 601 CG PRO A 38 8.349 -4.089 -6.656 1.00 10.81 C ATOM 602 CD PRO A 38 9.193 -2.821 -6.866 1.00 12.00 C ATOM 0 HA PRO A 38 7.656 -1.955 -4.171 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.995 -4.473 -4.987 1.00 10.31 H new ATOM 0 HB3 PRO A 38 6.550 -3.076 -5.947 1.00 10.31 H new ATOM 0 HG2 PRO A 38 8.955 -4.943 -6.353 1.00 10.81 H new ATOM 0 HG3 PRO A 38 7.813 -4.382 -7.559 1.00 10.81 H new ATOM 0 HD2 PRO A 38 10.181 -3.055 -7.263 1.00 12.00 H new ATOM 0 HD3 PRO A 38 8.721 -2.135 -7.569 1.00 12.00 H new ATOM 610 N ASP A 39 10.122 -3.961 -3.651 1.00 11.20 N ATOM 611 CA ASP A 39 10.901 -4.565 -2.615 1.00 14.96 C ATOM 612 C ASP A 39 11.398 -3.644 -1.555 1.00 13.99 C ATOM 613 O ASP A 39 11.580 -3.994 -0.390 1.00 13.75 O ATOM 614 CB ASP A 39 12.107 -5.296 -3.227 1.00 24.16 C ATOM 615 CG ASP A 39 11.575 -6.359 -4.178 1.00 31.06 C ATOM 616 OD1 ASP A 39 10.942 -7.359 -3.746 1.00 35.55 O ATOM 617 OD2 ASP A 39 11.895 -6.318 -5.396 1.00 34.22 O ATOM 0 H ASP A 39 10.612 -3.935 -4.545 1.00 11.20 H new ATOM 0 HA ASP A 39 10.210 -5.247 -2.119 1.00 14.96 H new ATOM 0 HB2 ASP A 39 12.749 -4.594 -3.760 1.00 24.16 H new ATOM 0 HB3 ASP A 39 12.714 -5.753 -2.445 1.00 24.16 H new ATOM 622 N GLN A 40 11.605 -2.360 -1.900 1.00 11.60 N ATOM 623 CA GLN A 40 12.076 -1.328 -1.030 1.00 10.76 C ATOM 624 C GLN A 40 11.047 -0.694 -0.159 1.00 8.01 C ATOM 625 O GLN A 40 11.306 -0.307 0.979 1.00 8.96 O ATOM 626 CB GLN A 40 12.787 -0.212 -1.814 1.00 11.14 C ATOM 627 CG GLN A 40 13.771 0.629 -0.998 1.00 14.85 C ATOM 628 CD GLN A 40 14.851 -0.191 -0.306 1.00 16.11 C ATOM 629 OE1 GLN A 40 14.935 -0.316 0.915 1.00 20.52 O ATOM 630 NE2 GLN A 40 15.777 -0.726 -1.146 1.00 18.16 N ATOM 0 H GLN A 40 11.432 -2.023 -2.847 1.00 11.60 H new ATOM 0 HA GLN A 40 12.764 -1.858 -0.372 1.00 10.76 H new ATOM 0 HB2 GLN A 40 13.323 -0.661 -2.650 1.00 11.14 H new ATOM 0 HB3 GLN A 40 12.032 0.450 -2.239 1.00 11.14 H new ATOM 0 HG2 GLN A 40 14.246 1.357 -1.656 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.218 1.192 -0.247 1.00 14.85 H new ATOM 0 HE21 GLN A 40 15.681 -0.606 -2.154 1.00 18.16 H new ATOM 0 HE22 GLN A 40 16.568 -1.247 -0.768 1.00 18.16 H new ATOM 639 N GLN A 41 9.777 -0.704 -0.604 1.00 6.52 N ATOM 640 CA GLN A 41 8.647 -0.202 0.115 1.00 3.87 C ATOM 641 C GLN A 41 7.991 -1.339 0.820 1.00 4.79 C ATOM 642 O GLN A 41 7.995 -2.438 0.268 1.00 6.34 O ATOM 643 CB GLN A 41 7.630 0.502 -0.799 1.00 4.20 C ATOM 644 CG GLN A 41 7.164 -0.254 -2.045 1.00 3.20 C ATOM 645 CD GLN A 41 6.018 0.403 -2.801 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.874 0.273 -2.368 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.296 0.963 -4.008 1.00 7.13 N ATOM 0 H GLN A 41 9.526 -1.084 -1.517 1.00 6.52 H new ATOM 0 HA GLN A 41 9.002 0.545 0.825 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.750 0.743 -0.202 1.00 4.20 H new ATOM 0 HB3 GLN A 41 8.065 1.448 -1.122 1.00 4.20 H new ATOM 0 HG2 GLN A 41 8.011 -0.365 -2.723 1.00 3.20 H new ATOM 0 HG3 GLN A 41 6.858 -1.258 -1.750 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.263 1.047 -4.320 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.537 1.299 -4.601 1.00 7.13 H new ATOM 656 N ARG A 42 7.305 -1.107 1.954 1.00 5.73 N ATOM 657 CA ARG A 42 6.430 -2.048 2.581 1.00 6.97 C ATOM 658 C ARG A 42 5.173 -1.365 2.996 1.00 7.15 C ATOM 659 O ARG A 42 5.141 -0.139 2.900 1.00 7.33 O ATOM 660 CB ARG A 42 7.032 -2.899 3.711 1.00 13.23 C ATOM 661 CG ARG A 42 7.962 -4.017 3.236 1.00 21.27 C ATOM 662 CD ARG A 42 8.563 -4.688 4.473 1.00 26.14 C ATOM 663 NE ARG A 42 9.384 -5.821 3.960 1.00 32.26 N ATOM 664 CZ ARG A 42 10.013 -6.706 4.788 1.00 34.32 C ATOM 665 NH1 ARG A 42 10.136 -6.506 6.133 1.00 35.30 N ATOM 666 NH2 ARG A 42 10.538 -7.830 4.220 1.00 36.39 N ATOM 0 H ARG A 42 7.364 -0.221 2.457 1.00 5.73 H new ATOM 0 HA ARG A 42 6.218 -2.796 1.817 1.00 6.97 H new ATOM 0 HB2 ARG A 42 7.585 -2.246 4.386 1.00 13.23 H new ATOM 0 HB3 ARG A 42 6.220 -3.340 4.289 1.00 13.23 H new ATOM 0 HG2 ARG A 42 7.411 -4.743 2.638 1.00 21.27 H new ATOM 0 HG3 ARG A 42 8.750 -3.613 2.600 1.00 21.27 H new ATOM 0 HD2 ARG A 42 9.175 -3.987 5.040 1.00 26.14 H new ATOM 0 HD3 ARG A 42 7.781 -5.044 5.144 1.00 26.14 H new ATOM 0 HE ARG A 42 9.480 -5.940 2.951 1.00 32.26 H new ATOM 0 HH11 ARG A 42 9.749 -5.665 6.561 1.00 35.30 H new ATOM 0 HH12 ARG A 42 10.615 -7.197 6.710 1.00 35.30 H new ATOM 0 HH21 ARG A 42 10.452 -7.981 3.215 1.00 36.39 H new ATOM 0 HH22 ARG A 42 11.017 -8.519 4.800 1.00 36.39 H new ATOM 680 N LEU A 43 4.050 -1.982 3.407 1.00 4.65 N ATOM 681 CA LEU A 43 2.813 -1.401 3.828 1.00 3.51 C ATOM 682 C LEU A 43 2.354 -2.009 5.108 1.00 5.56 C ATOM 683 O LEU A 43 2.221 -3.223 5.259 1.00 4.19 O ATOM 684 CB LEU A 43 1.718 -1.712 2.795 1.00 3.74 C ATOM 685 CG LEU A 43 1.812 -0.804 1.558 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.818 -1.148 0.436 1.00 6.41 C ATOM 687 CD2 LEU A 43 1.588 0.662 1.964 1.00 9.55 C ATOM 0 H LEU A 43 4.008 -3.000 3.447 1.00 4.65 H new ATOM 0 HA LEU A 43 2.977 -0.329 3.941 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.798 -2.754 2.486 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.739 -1.592 3.258 1.00 3.74 H new ATOM 0 HG LEU A 43 2.813 -0.967 1.160 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.955 -0.457 -0.396 1.00 6.41 H new ATOM 0 HD12 LEU A 43 0.994 -2.168 0.094 1.00 6.41 H new ATOM 0 HD13 LEU A 43 -0.201 -1.063 0.814 1.00 6.41 H new ATOM 0 HD21 LEU A 43 1.656 1.298 1.082 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.600 0.768 2.413 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.348 0.960 2.686 1.00 9.55 H new ATOM 699 N ILE A 44 2.014 -1.078 6.018 1.00 4.58 N ATOM 700 CA ILE A 44 1.552 -1.348 7.344 1.00 5.55 C ATOM 701 C ILE A 44 0.113 -0.987 7.483 1.00 5.46 C ATOM 702 O ILE A 44 -0.211 0.195 7.373 1.00 6.04 O ATOM 703 CB ILE A 44 2.313 -0.556 8.366 1.00 6.80 C ATOM 704 CG1 ILE A 44 3.827 -0.634 8.107 1.00 10.31 C ATOM 705 CG2 ILE A 44 2.074 -1.196 9.744 1.00 7.39 C ATOM 706 CD1 ILE A 44 4.696 0.255 8.995 1.00 13.90 C ATOM 0 H ILE A 44 2.065 -0.080 5.816 1.00 4.58 H new ATOM 0 HA ILE A 44 1.703 -2.414 7.514 1.00 5.55 H new ATOM 0 HB ILE A 44 1.978 0.480 8.318 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.147 -1.668 8.236 1.00 10.31 H new ATOM 0 HG13 ILE A 44 4.013 -0.370 7.066 1.00 10.31 H new ATOM 0 HG21 ILE A 44 2.618 -0.636 10.505 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.009 -1.178 9.974 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.425 -2.228 9.732 1.00 7.39 H new ATOM 0 HD11 ILE A 44 5.744 0.122 8.728 1.00 13.90 H new ATOM 0 HD12 ILE A 44 4.415 1.298 8.852 1.00 13.90 H new ATOM 0 HD13 ILE A 44 4.550 -0.020 10.040 1.00 13.90 H new ATOM 718 N PHE A 45 -0.771 -1.963 7.754 1.00 6.75 N ATOM 719 CA PHE A 45 -2.146 -1.880 8.138 1.00 4.70 C ATOM 720 C PHE A 45 -2.266 -1.983 9.619 1.00 6.34 C ATOM 721 O PHE A 45 -2.283 -3.093 10.148 1.00 5.45 O ATOM 722 CB PHE A 45 -2.886 -2.958 7.328 1.00 5.51 C ATOM 723 CG PHE A 45 -4.357 -2.743 7.240 1.00 5.98 C ATOM 724 CD1 PHE A 45 -5.040 -1.549 7.231 1.00 5.87 C ATOM 725 CD2 PHE A 45 -5.098 -3.901 7.221 1.00 6.86 C ATOM 726 CE1 PHE A 45 -6.415 -1.518 7.239 1.00 6.64 C ATOM 727 CE2 PHE A 45 -6.472 -3.888 7.268 1.00 6.68 C ATOM 728 CZ PHE A 45 -7.139 -2.687 7.214 1.00 6.84 C ATOM 0 H PHE A 45 -0.478 -2.938 7.695 1.00 6.75 H new ATOM 0 HA PHE A 45 -2.609 -0.921 7.907 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.472 -2.989 6.320 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.697 -3.932 7.780 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -4.488 -0.621 7.217 1.00 5.87 H new ATOM 0 HD2 PHE A 45 -4.585 -4.850 7.168 1.00 6.86 H new ATOM 0 HE1 PHE A 45 -6.930 -0.569 7.265 1.00 6.64 H new ATOM 0 HE2 PHE A 45 -7.023 -4.814 7.347 1.00 6.68 H new ATOM 0 HZ PHE A 45 -8.217 -2.662 7.153 1.00 6.84 H new ATOM 738 N ALA A 46 -2.469 -0.835 10.290 1.00 6.53 N ATOM 739 CA ALA A 46 -2.325 -0.630 11.698 1.00 7.15 C ATOM 740 C ALA A 46 -1.103 -1.238 12.294 1.00 9.00 C ATOM 741 O ALA A 46 -0.044 -0.614 12.345 1.00 11.15 O ATOM 742 CB ALA A 46 -3.643 -1.002 12.398 1.00 8.99 C ATOM 0 H ALA A 46 -2.757 0.017 9.808 1.00 6.53 H new ATOM 0 HA ALA A 46 -2.142 0.431 11.871 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -3.540 -0.848 13.472 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -4.448 -0.373 12.017 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -3.876 -2.049 12.202 1.00 8.99 H new ATOM 748 N GLY A 47 -1.166 -2.451 12.873 1.00 9.35 N ATOM 749 CA GLY A 47 -0.183 -3.207 13.586 1.00 11.68 C ATOM 750 C GLY A 47 0.367 -4.336 12.784 1.00 11.14 C ATOM 751 O GLY A 47 1.416 -4.892 13.105 1.00 13.93 O ATOM 0 H GLY A 47 -2.041 -2.974 12.831 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.632 -2.547 13.883 1.00 11.68 H new ATOM 0 HA3 GLY A 47 -0.626 -3.599 14.502 1.00 11.68 H new ATOM 755 N LYS A 48 -0.241 -4.712 11.645 1.00 10.47 N ATOM 756 CA LYS A 48 0.196 -5.733 10.744 1.00 8.82 C ATOM 757 C LYS A 48 0.825 -5.246 9.485 1.00 7.68 C ATOM 758 O LYS A 48 0.488 -4.182 8.967 1.00 6.47 O ATOM 759 CB LYS A 48 -1.000 -6.631 10.385 1.00 9.74 C ATOM 760 CG LYS A 48 -1.617 -7.288 11.621 1.00 14.14 C ATOM 761 CD LYS A 48 -2.681 -8.366 11.406 1.00 16.32 C ATOM 762 CE LYS A 48 -3.957 -7.783 10.796 1.00 20.04 C ATOM 763 NZ LYS A 48 -4.974 -8.834 10.567 1.00 23.92 N ATOM 0 H LYS A 48 -1.104 -4.268 11.331 1.00 10.47 H new ATOM 0 HA LYS A 48 0.979 -6.274 11.276 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -1.758 -6.037 9.874 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -0.676 -7.404 9.688 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -0.808 -7.729 12.204 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -2.058 -6.501 12.232 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -2.286 -9.143 10.751 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -2.916 -8.841 12.358 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -4.363 -7.019 11.459 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -3.720 -7.292 9.852 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -5.827 -8.407 10.153 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -4.593 -9.549 9.915 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -5.217 -9.285 11.472 1.00 23.92 H new ATOM 777 N GLN A 49 1.767 -5.995 8.884 1.00 8.89 N ATOM 778 CA GLN A 49 2.217 -5.662 7.568 1.00 7.18 C ATOM 779 C GLN A 49 1.733 -6.683 6.597 1.00 8.23 C ATOM 780 O GLN A 49 1.381 -7.825 6.887 1.00 9.70 O ATOM 781 CB GLN A 49 3.755 -5.667 7.548 1.00 11.67 C ATOM 782 CG GLN A 49 4.300 -4.846 8.718 1.00 15.82 C ATOM 783 CD GLN A 49 5.812 -4.692 8.653 1.00 20.21 C ATOM 784 OE1 GLN A 49 6.340 -3.725 8.106 1.00 23.23 O ATOM 785 NE2 GLN A 49 6.565 -5.690 9.189 1.00 20.67 N ATOM 0 H GLN A 49 2.210 -6.815 9.299 1.00 8.89 H new ATOM 0 HA GLN A 49 1.833 -4.679 7.296 1.00 7.18 H new ATOM 0 HB2 GLN A 49 4.124 -6.691 7.610 1.00 11.67 H new ATOM 0 HB3 GLN A 49 4.115 -5.255 6.606 1.00 11.67 H new ATOM 0 HG2 GLN A 49 3.835 -3.860 8.716 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.025 -5.327 9.657 1.00 15.82 H new ATOM 0 HE21 GLN A 49 6.112 -6.485 9.639 1.00 20.67 H new ATOM 0 HE22 GLN A 49 7.583 -5.643 9.141 1.00 20.67 H new ATOM 794 N LEU A 50 1.517 -6.181 5.368 1.00 6.51 N ATOM 795 CA LEU A 50 0.871 -6.837 4.275 1.00 7.41 C ATOM 796 C LEU A 50 1.812 -7.603 3.410 1.00 8.27 C ATOM 797 O LEU A 50 2.654 -6.958 2.787 1.00 8.34 O ATOM 798 CB LEU A 50 0.020 -5.840 3.469 1.00 7.13 C ATOM 799 CG LEU A 50 -1.008 -4.974 4.216 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.469 -3.846 3.278 1.00 9.11 C ATOM 801 CD2 LEU A 50 -2.232 -5.701 4.798 1.00 8.14 C ATOM 0 H LEU A 50 1.820 -5.239 5.121 1.00 6.51 H new ATOM 0 HA LEU A 50 0.202 -7.584 4.703 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.702 -5.168 2.949 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.516 -6.404 2.706 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.484 -4.603 5.097 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.199 -3.221 3.792 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.611 -3.239 2.990 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -1.924 -4.277 2.386 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.879 -4.981 5.299 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.784 -6.186 3.993 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.902 -6.452 5.515 1.00 8.14 H new ATOM 813 N GLU A 51 1.658 -8.933 3.279 1.00 9.43 N ATOM 814 CA GLU A 51 2.519 -9.653 2.393 1.00 11.90 C ATOM 815 C GLU A 51 2.072 -9.486 0.982 1.00 11.49 C ATOM 816 O GLU A 51 0.895 -9.315 0.668 1.00 9.88 O ATOM 817 CB GLU A 51 2.562 -11.106 2.897 1.00 16.56 C ATOM 818 CG GLU A 51 3.295 -12.191 2.106 1.00 26.06 C ATOM 819 CD GLU A 51 4.799 -11.953 2.090 1.00 29.86 C ATOM 820 OE1 GLU A 51 5.345 -11.285 3.008 1.00 32.13 O ATOM 821 OE2 GLU A 51 5.466 -12.396 1.117 1.00 33.44 O ATOM 0 H GLU A 51 0.962 -9.495 3.769 1.00 9.43 H new ATOM 0 HA GLU A 51 3.539 -9.269 2.393 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.001 -11.086 3.894 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.529 -11.436 3.010 1.00 16.56 H new ATOM 0 HG2 GLU A 51 3.085 -13.167 2.545 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.919 -12.214 1.083 1.00 26.06 H new ATOM 828 N ASP A 52 2.943 -9.533 -0.042 1.00 12.71 N ATOM 829 CA ASP A 52 2.755 -8.962 -1.340 1.00 16.56 C ATOM 830 C ASP A 52 1.823 -9.765 -2.181 1.00 15.83 C ATOM 831 O ASP A 52 1.177 -9.144 -3.024 1.00 17.21 O ATOM 832 CB ASP A 52 4.002 -8.786 -2.223 1.00 21.05 C ATOM 833 CG ASP A 52 5.136 -8.048 -1.525 1.00 25.12 C ATOM 834 OD1 ASP A 52 5.695 -8.651 -0.571 1.00 28.37 O ATOM 835 OD2 ASP A 52 5.654 -7.015 -2.026 1.00 25.82 O ATOM 0 H ASP A 52 3.843 -10.004 0.045 1.00 12.71 H new ATOM 0 HA ASP A 52 2.376 -7.978 -1.064 1.00 16.56 H new ATOM 0 HB2 ASP A 52 4.357 -9.767 -2.538 1.00 21.05 H new ATOM 0 HB3 ASP A 52 3.725 -8.242 -3.126 1.00 21.05 H new ATOM 840 N GLY A 53 1.659 -11.076 -1.933 1.00 15.00 N ATOM 841 CA GLY A 53 0.918 -11.936 -2.803 1.00 11.77 C ATOM 842 C GLY A 53 -0.378 -12.534 -2.375 1.00 11.10 C ATOM 843 O GLY A 53 -0.809 -13.600 -2.812 1.00 11.25 O ATOM 0 H GLY A 53 2.047 -11.547 -1.116 1.00 15.00 H new ATOM 0 HA2 GLY A 53 0.723 -11.374 -3.716 1.00 11.77 H new ATOM 0 HA3 GLY A 53 1.577 -12.762 -3.071 1.00 11.77 H new ATOM 847 N ARG A 54 -1.032 -11.798 -1.458 1.00 8.53 N ATOM 848 CA ARG A 54 -2.414 -11.912 -1.110 1.00 9.05 C ATOM 849 C ARG A 54 -3.186 -10.721 -1.564 1.00 8.96 C ATOM 850 O ARG A 54 -2.642 -9.770 -2.123 1.00 11.60 O ATOM 851 CB ARG A 54 -2.560 -12.077 0.413 1.00 7.97 C ATOM 852 CG ARG A 54 -1.627 -13.058 1.125 1.00 9.62 C ATOM 853 CD ARG A 54 -2.055 -13.012 2.593 1.00 12.20 C ATOM 854 NE ARG A 54 -1.205 -14.030 3.272 1.00 18.23 N ATOM 855 CZ ARG A 54 -1.216 -14.221 4.624 1.00 22.08 C ATOM 856 NH1 ARG A 54 -2.024 -13.498 5.452 1.00 23.38 N ATOM 857 NH2 ARG A 54 -0.404 -15.125 5.245 1.00 25.50 N ATOM 0 H ARG A 54 -0.559 -11.071 -0.922 1.00 8.53 H new ATOM 0 HA ARG A 54 -2.817 -12.791 -1.613 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -2.423 -11.096 0.869 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -3.586 -12.384 0.618 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -1.725 -14.064 0.716 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -0.583 -12.766 1.008 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -1.900 -12.021 3.019 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -3.114 -13.245 2.703 1.00 12.20 H new ATOM 0 HE ARG A 54 -0.588 -14.609 2.702 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -2.646 -12.788 5.065 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -2.006 -13.667 6.458 1.00 23.38 H new ATOM 0 HH21 ARG A 54 0.244 -15.690 4.696 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -0.445 -15.236 6.258 1.00 25.50 H new ATOM 871 N THR A 55 -4.517 -10.780 -1.378 1.00 9.05 N ATOM 872 CA THR A 55 -5.360 -9.705 -1.799 1.00 9.03 C ATOM 873 C THR A 55 -5.681 -8.736 -0.713 1.00 8.15 C ATOM 874 O THR A 55 -5.576 -9.058 0.470 1.00 5.91 O ATOM 875 CB THR A 55 -6.641 -10.087 -2.478 1.00 11.15 C ATOM 876 OG1 THR A 55 -7.502 -10.858 -1.653 1.00 11.95 O ATOM 877 CG2 THR A 55 -6.150 -10.884 -3.698 1.00 11.71 C ATOM 0 H THR A 55 -5.005 -11.562 -0.941 1.00 9.05 H new ATOM 0 HA THR A 55 -4.727 -9.235 -2.551 1.00 9.03 H new ATOM 0 HB THR A 55 -7.250 -9.221 -2.736 1.00 11.15 H new ATOM 0 HG1 THR A 55 -7.035 -11.668 -1.359 1.00 11.95 H new ATOM 0 HG21 THR A 55 -7.007 -11.222 -4.281 1.00 11.71 H new ATOM 0 HG22 THR A 55 -5.518 -10.248 -4.317 1.00 11.71 H new ATOM 0 HG23 THR A 55 -5.577 -11.748 -3.362 1.00 11.71 H new ATOM 885 N LEU A 56 -6.242 -7.573 -1.087 1.00 6.91 N ATOM 886 CA LEU A 56 -6.794 -6.676 -0.119 1.00 8.29 C ATOM 887 C LEU A 56 -7.922 -7.237 0.675 1.00 8.05 C ATOM 888 O LEU A 56 -8.098 -6.887 1.841 1.00 10.17 O ATOM 889 CB LEU A 56 -7.285 -5.391 -0.807 1.00 6.60 C ATOM 890 CG LEU A 56 -6.139 -4.557 -1.405 1.00 7.73 C ATOM 891 CD1 LEU A 56 -6.793 -3.472 -2.277 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.175 -3.880 -0.417 1.00 9.85 C ATOM 0 H LEU A 56 -6.314 -7.254 -2.053 1.00 6.91 H new ATOM 0 HA LEU A 56 -5.979 -6.478 0.578 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -7.987 -5.654 -1.598 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -7.831 -4.784 -0.085 1.00 6.60 H new ATOM 0 HG LEU A 56 -5.506 -5.260 -1.946 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.018 -2.850 -2.726 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.382 -3.944 -3.064 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.443 -2.852 -1.660 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -4.417 -3.326 -0.970 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -5.731 -3.195 0.222 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -4.692 -4.639 0.198 1.00 9.85 H new ATOM 904 N SER A 57 -8.755 -8.106 0.075 1.00 8.92 N ATOM 905 CA SER A 57 -9.777 -8.867 0.725 1.00 9.00 C ATOM 906 C SER A 57 -9.288 -9.774 1.801 1.00 9.44 C ATOM 907 O SER A 57 -9.855 -9.897 2.886 1.00 10.91 O ATOM 908 CB SER A 57 -10.422 -9.793 -0.320 1.00 10.32 C ATOM 909 OG SER A 57 -11.570 -9.164 -0.870 1.00 13.59 O ATOM 0 H SER A 57 -8.711 -8.288 -0.928 1.00 8.92 H new ATOM 0 HA SER A 57 -10.450 -8.134 1.169 1.00 9.00 H new ATOM 0 HB2 SER A 57 -9.706 -10.021 -1.110 1.00 10.32 H new ATOM 0 HB3 SER A 57 -10.700 -10.741 0.141 1.00 10.32 H new ATOM 0 HG SER A 57 -11.979 -9.755 -1.537 1.00 13.59 H new ATOM 915 N ASP A 58 -8.129 -10.389 1.506 1.00 9.11 N ATOM 916 CA ASP A 58 -7.406 -11.300 2.339 1.00 7.91 C ATOM 917 C ASP A 58 -7.016 -10.760 3.671 1.00 9.12 C ATOM 918 O ASP A 58 -7.059 -11.521 4.637 1.00 8.61 O ATOM 919 CB ASP A 58 -6.223 -12.039 1.692 1.00 8.41 C ATOM 920 CG ASP A 58 -6.571 -12.987 0.553 1.00 11.50 C ATOM 921 OD1 ASP A 58 -7.532 -13.773 0.766 1.00 11.70 O ATOM 922 OD2 ASP A 58 -5.929 -12.927 -0.529 1.00 10.05 O ATOM 0 H ASP A 58 -7.661 -10.236 0.613 1.00 9.11 H new ATOM 0 HA ASP A 58 -8.174 -12.057 2.498 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -5.517 -11.297 1.318 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -5.708 -12.607 2.467 1.00 8.41 H new ATOM 927 N TYR A 59 -6.646 -9.468 3.727 1.00 7.97 N ATOM 928 CA TYR A 59 -6.193 -8.801 4.908 1.00 8.45 C ATOM 929 C TYR A 59 -7.258 -7.831 5.291 1.00 10.98 C ATOM 930 O TYR A 59 -7.206 -7.181 6.334 1.00 12.95 O ATOM 931 CB TYR A 59 -4.942 -7.931 4.697 1.00 7.94 C ATOM 932 CG TYR A 59 -3.698 -8.751 4.735 1.00 6.91 C ATOM 933 CD1 TYR A 59 -3.133 -9.121 5.932 1.00 6.98 C ATOM 934 CD2 TYR A 59 -3.019 -8.902 3.549 1.00 4.59 C ATOM 935 CE1 TYR A 59 -1.905 -9.740 5.944 1.00 6.52 C ATOM 936 CE2 TYR A 59 -1.805 -9.547 3.591 1.00 5.39 C ATOM 937 CZ TYR A 59 -1.305 -10.082 4.755 1.00 6.76 C ATOM 938 OH TYR A 59 -0.055 -10.735 4.786 1.00 7.63 O ATOM 0 H TYR A 59 -6.664 -8.859 2.909 1.00 7.97 H new ATOM 0 HA TYR A 59 -5.967 -9.577 5.639 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -5.012 -7.417 3.738 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -4.897 -7.162 5.469 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -3.651 -8.926 6.859 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -3.423 -8.528 2.620 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -1.415 -9.956 6.882 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -1.227 -9.636 2.683 1.00 5.39 H new ATOM 0 HH TYR A 59 -0.164 -11.665 4.496 1.00 7.63 H new ATOM 948 N ASN A 60 -8.399 -7.838 4.580 1.00 12.38 N ATOM 949 CA ASN A 60 -9.585 -7.222 5.089 1.00 13.94 C ATOM 950 C ASN A 60 -9.441 -5.739 5.045 1.00 14.16 C ATOM 951 O ASN A 60 -9.717 -5.025 6.008 1.00 14.26 O ATOM 952 CB ASN A 60 -10.084 -7.740 6.449 1.00 19.23 C ATOM 953 CG ASN A 60 -11.577 -7.490 6.604 1.00 22.65 C ATOM 954 OD1 ASN A 60 -12.342 -7.239 5.674 1.00 25.45 O ATOM 955 ND2 ASN A 60 -12.044 -7.732 7.858 1.00 24.09 N ATOM 0 H ASN A 60 -8.501 -8.266 3.660 1.00 12.38 H new ATOM 0 HA ASN A 60 -10.391 -7.527 4.421 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -9.878 -8.807 6.535 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -9.542 -7.244 7.254 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -13.047 -7.707 8.042 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -11.391 -7.938 8.614 1.00 24.09 H new ATOM 962 N ILE A 61 -8.937 -5.206 3.918 1.00 11.08 N ATOM 963 CA ILE A 61 -8.977 -3.797 3.676 1.00 11.78 C ATOM 964 C ILE A 61 -10.172 -3.422 2.870 1.00 13.74 C ATOM 965 O ILE A 61 -10.480 -3.809 1.744 1.00 14.60 O ATOM 966 CB ILE A 61 -7.738 -3.360 2.952 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.539 -3.585 3.890 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.796 -1.847 2.681 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.211 -3.529 3.137 1.00 11.42 C ATOM 0 H ILE A 61 -8.501 -5.751 3.174 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.035 -3.297 4.643 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.652 -3.916 2.019 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.544 -2.828 4.674 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.638 -4.553 4.381 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.893 -1.537 2.155 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.669 -1.620 2.069 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.867 -1.310 3.627 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.390 -3.693 3.835 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.195 -4.303 2.370 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.099 -2.551 2.668 1.00 11.42 H new ATOM 981 N GLN A 62 -11.027 -2.560 3.449 1.00 13.97 N ATOM 982 CA GLN A 62 -12.102 -1.932 2.745 1.00 15.52 C ATOM 983 C GLN A 62 -11.668 -0.556 2.372 1.00 13.94 C ATOM 984 O GLN A 62 -10.689 0.030 2.831 1.00 12.15 O ATOM 985 CB GLN A 62 -13.381 -1.838 3.594 1.00 19.53 C ATOM 986 CG GLN A 62 -13.295 -1.087 4.924 1.00 26.38 C ATOM 987 CD GLN A 62 -14.653 -0.643 5.449 1.00 30.61 C ATOM 988 OE1 GLN A 62 -15.226 0.252 4.830 1.00 33.23 O ATOM 989 NE2 GLN A 62 -15.306 -1.252 6.475 1.00 32.71 N ATOM 0 H GLN A 62 -10.970 -2.293 4.432 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.336 -2.535 1.867 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -14.152 -1.361 2.988 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.721 -2.852 3.802 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -12.817 -1.727 5.666 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -12.657 -0.212 4.800 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -14.848 -1.997 7.001 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -16.254 -0.964 6.719 1.00 32.71 H new ATOM 998 N LYS A 63 -12.517 0.160 1.613 1.00 11.73 N ATOM 999 CA LYS A 63 -12.497 1.568 1.360 1.00 11.97 C ATOM 1000 C LYS A 63 -12.180 2.467 2.505 1.00 10.41 C ATOM 1001 O LYS A 63 -12.586 2.201 3.635 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.767 2.051 0.639 1.00 13.73 C ATOM 1003 CG LYS A 63 -15.051 2.164 1.464 1.00 16.98 C ATOM 1004 CD LYS A 63 -16.226 2.761 0.687 1.00 20.19 C ATOM 1005 CE LYS A 63 -17.526 2.445 1.429 1.00 23.42 C ATOM 1006 NZ LYS A 63 -18.750 3.129 0.954 1.00 25.97 N ATOM 0 H LYS A 63 -13.293 -0.294 1.130 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.632 1.660 0.703 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -13.557 3.030 0.209 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.960 1.372 -0.192 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -15.330 1.174 1.825 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.856 2.780 2.342 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -16.102 3.839 0.587 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -16.259 2.349 -0.322 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -17.695 1.370 1.375 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.385 2.693 2.481 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -19.561 2.833 1.535 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -18.625 4.158 1.033 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -18.925 2.876 -0.039 1.00 25.97 H new ATOM 1020 N GLU A 64 -11.486 3.595 2.271 1.00 10.04 N ATOM 1021 CA GLU A 64 -11.155 4.673 3.150 1.00 10.94 C ATOM 1022 C GLU A 64 -10.147 4.389 4.210 1.00 9.74 C ATOM 1023 O GLU A 64 -9.960 5.101 5.195 1.00 9.42 O ATOM 1024 CB GLU A 64 -12.368 5.378 3.778 1.00 18.31 C ATOM 1025 CG GLU A 64 -13.180 6.078 2.687 1.00 24.16 C ATOM 1026 CD GLU A 64 -14.254 6.978 3.281 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -14.543 6.904 4.505 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -14.902 7.776 2.552 1.00 31.72 O ATOM 0 H GLU A 64 -11.109 3.769 1.339 1.00 10.04 H new ATOM 0 HA GLU A 64 -10.675 5.351 2.445 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -12.992 4.653 4.300 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -12.035 6.104 4.519 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -12.514 6.670 2.060 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -13.645 5.332 2.043 1.00 24.16 H new ATOM 1035 N SER A 65 -9.514 3.207 4.097 1.00 6.85 N ATOM 1036 CA SER A 65 -8.562 2.600 4.974 1.00 6.90 C ATOM 1037 C SER A 65 -7.234 3.240 4.759 1.00 4.72 C ATOM 1038 O SER A 65 -6.888 3.636 3.647 1.00 3.91 O ATOM 1039 CB SER A 65 -8.320 1.082 4.909 1.00 7.28 C ATOM 1040 OG SER A 65 -9.521 0.338 5.044 1.00 10.56 O ATOM 0 H SER A 65 -9.695 2.608 3.291 1.00 6.85 H new ATOM 0 HA SER A 65 -9.027 2.761 5.946 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.846 0.832 3.960 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.626 0.793 5.698 1.00 7.28 H new ATOM 0 HG SER A 65 -9.845 0.076 4.157 1.00 10.56 H new ATOM 1046 N THR A 66 -6.481 3.349 5.868 1.00 4.48 N ATOM 1047 CA THR A 66 -5.186 3.952 5.929 1.00 3.80 C ATOM 1048 C THR A 66 -4.148 2.882 5.930 1.00 4.60 C ATOM 1049 O THR A 66 -4.123 2.063 6.848 1.00 5.33 O ATOM 1050 CB THR A 66 -4.811 4.747 7.144 1.00 2.85 C ATOM 1051 OG1 THR A 66 -5.628 5.908 7.169 1.00 2.15 O ATOM 1052 CG2 THR A 66 -3.363 5.265 7.176 1.00 3.40 C ATOM 0 H THR A 66 -6.794 2.996 6.772 1.00 4.48 H new ATOM 0 HA THR A 66 -5.231 4.629 5.076 1.00 3.80 H new ATOM 0 HB THR A 66 -4.937 4.066 7.986 1.00 2.85 H new ATOM 0 HG1 THR A 66 -5.405 6.448 7.956 1.00 2.15 H new ATOM 0 HG21 THR A 66 -3.197 5.826 8.096 1.00 3.40 H new ATOM 0 HG22 THR A 66 -2.674 4.421 7.136 1.00 3.40 H new ATOM 0 HG23 THR A 66 -3.190 5.915 6.318 1.00 3.40 H new ATOM 1060 N LEU A 67 -3.243 2.905 4.936 1.00 4.17 N ATOM 1061 CA LEU A 67 -2.019 2.166 4.966 1.00 3.85 C ATOM 1062 C LEU A 67 -0.905 3.116 5.245 1.00 3.80 C ATOM 1063 O LEU A 67 -0.836 4.217 4.700 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.785 1.343 3.689 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.917 0.376 3.303 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -2.395 -0.484 2.139 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -3.311 -0.580 4.441 1.00 8.12 C ATOM 0 H LEU A 67 -3.366 3.454 4.085 1.00 4.17 H new ATOM 0 HA LEU A 67 -2.072 1.424 5.763 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.621 2.031 2.860 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.867 0.768 3.812 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.796 0.969 3.051 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -3.168 -1.188 1.831 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -2.135 0.160 1.299 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -1.511 -1.034 2.461 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -4.114 -1.235 4.104 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.448 -1.181 4.726 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -3.651 -0.002 5.300 1.00 8.12 H new ATOM 1079 N HIS A 68 0.160 2.644 5.917 1.00 2.94 N ATOM 1080 CA HIS A 68 1.420 3.289 6.118 1.00 4.17 C ATOM 1081 C HIS A 68 2.427 2.759 5.156 1.00 5.32 C ATOM 1082 O HIS A 68 2.910 1.638 5.304 1.00 7.70 O ATOM 1083 CB HIS A 68 1.970 3.315 7.553 1.00 5.57 C ATOM 1084 CG HIS A 68 0.813 3.678 8.435 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.310 4.946 8.644 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.031 2.903 9.234 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.730 4.928 9.519 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.903 3.674 9.894 1.00 16.30 N ATOM 0 H HIS A 68 0.134 1.725 6.360 1.00 2.94 H new ATOM 0 HA HIS A 68 1.217 4.342 5.921 1.00 4.17 H new ATOM 0 HB2 HIS A 68 2.382 2.345 7.830 1.00 5.57 H new ATOM 0 HB3 HIS A 68 2.776 4.042 7.648 1.00 5.57 H new ATOM 0 HD2 HIS A 68 0.128 1.832 9.337 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -1.307 5.780 9.846 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.603 3.336 10.554 1.00 16.30 H new ATOM 1096 N LEU A 69 2.844 3.536 4.140 1.00 5.29 N ATOM 1097 CA LEU A 69 3.923 3.224 3.255 1.00 3.97 C ATOM 1098 C LEU A 69 5.209 3.648 3.876 1.00 5.07 C ATOM 1099 O LEU A 69 5.600 4.813 3.921 1.00 4.34 O ATOM 1100 CB LEU A 69 3.845 4.080 1.979 1.00 6.08 C ATOM 1101 CG LEU A 69 5.045 4.213 1.027 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.796 2.937 0.613 1.00 9.96 C ATOM 1103 CD2 LEU A 69 4.638 5.024 -0.214 1.00 6.87 C ATOM 0 H LEU A 69 2.404 4.431 3.925 1.00 5.29 H new ATOM 0 HA LEU A 69 3.865 2.156 3.047 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.014 3.694 1.389 1.00 6.08 H new ATOM 0 HB3 LEU A 69 3.574 5.089 2.290 1.00 6.08 H new ATOM 0 HG LEU A 69 5.786 4.731 1.636 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.614 3.198 -0.059 1.00 9.96 H new ATOM 0 HD12 LEU A 69 6.197 2.447 1.500 1.00 9.96 H new ATOM 0 HD13 LEU A 69 5.110 2.260 0.104 1.00 9.96 H new ATOM 0 HD21 LEU A 69 5.492 5.115 -0.885 1.00 6.87 H new ATOM 0 HD22 LEU A 69 3.824 4.515 -0.730 1.00 6.87 H new ATOM 0 HD23 LEU A 69 4.309 6.017 0.092 1.00 6.87 H new ATOM 1115 N VAL A 70 5.919 2.690 4.499 1.00 4.29 N ATOM 1116 CA VAL A 70 7.262 2.822 4.972 1.00 6.26 C ATOM 1117 C VAL A 70 8.152 2.156 3.980 1.00 9.22 C ATOM 1118 O VAL A 70 7.744 1.294 3.203 1.00 9.36 O ATOM 1119 CB VAL A 70 7.392 2.203 6.332 1.00 8.69 C ATOM 1120 CG1 VAL A 70 6.571 2.976 7.379 1.00 9.76 C ATOM 1121 CG2 VAL A 70 7.061 0.701 6.340 1.00 8.54 C ATOM 0 H VAL A 70 5.530 1.765 4.683 1.00 4.29 H new ATOM 0 HA VAL A 70 7.543 3.870 5.071 1.00 6.26 H new ATOM 0 HB VAL A 70 8.443 2.280 6.610 1.00 8.69 H new ATOM 0 HG11 VAL A 70 6.686 2.502 8.354 1.00 9.76 H new ATOM 0 HG12 VAL A 70 6.925 4.005 7.432 1.00 9.76 H new ATOM 0 HG13 VAL A 70 5.519 2.969 7.094 1.00 9.76 H new ATOM 0 HG21 VAL A 70 7.173 0.309 7.351 1.00 8.54 H new ATOM 0 HG22 VAL A 70 6.034 0.553 6.005 1.00 8.54 H new ATOM 0 HG23 VAL A 70 7.741 0.175 5.670 1.00 8.54 H new ATOM 1131 N LEU A 71 9.418 2.610 3.998 1.00 12.71 N ATOM 1132 CA LEU A 71 10.463 2.003 3.233 1.00 16.06 C ATOM 1133 C LEU A 71 11.413 1.369 4.190 1.00 18.09 C ATOM 1134 O LEU A 71 11.586 1.706 5.360 1.00 19.26 O ATOM 1135 CB LEU A 71 11.306 2.959 2.374 1.00 17.10 C ATOM 1136 CG LEU A 71 10.663 3.543 1.104 1.00 19.37 C ATOM 1137 CD1 LEU A 71 9.670 4.647 1.501 1.00 19.57 C ATOM 1138 CD2 LEU A 71 11.638 4.244 0.143 1.00 17.51 C ATOM 0 H LEU A 71 9.721 3.411 4.552 1.00 12.71 H new ATOM 0 HA LEU A 71 9.960 1.318 2.551 1.00 16.06 H new ATOM 0 HB2 LEU A 71 11.615 3.792 3.006 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.212 2.431 2.077 1.00 17.10 H new ATOM 0 HG LEU A 71 10.222 2.680 0.605 1.00 19.37 H new ATOM 0 HD11 LEU A 71 9.212 5.064 0.604 1.00 19.57 H new ATOM 0 HD12 LEU A 71 8.895 4.226 2.142 1.00 19.57 H new ATOM 0 HD13 LEU A 71 10.198 5.435 2.039 1.00 19.57 H new ATOM 0 HD21 LEU A 71 11.090 4.621 -0.720 1.00 17.51 H new ATOM 0 HD22 LEU A 71 12.122 5.075 0.657 1.00 17.51 H new ATOM 0 HD23 LEU A 71 12.395 3.534 -0.190 1.00 17.51 H new