USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 486 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 1 MET N :NH3+ -151:sc= 0.23 (180deg=0) USER MOD Set 1.2: A 57 TYR OH : rot 15:sc= -1.02 USER MOD Set 2.1: A 3 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.148) USER MOD Set 2.2: A 13 GLN : amide:sc= -0.95 K(o=-0.95,f=-3.9) USER MOD Single : A 1 MET CE :methyl -125:sc= -1.97 (180deg=-2.82!) USER MOD Single : A 2 TYR OH : rot -96:sc= 1.31 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -9.87! C(o=-9.9!,f=-8!) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.348 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.0437 X(o=-0.044,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0222) USER MOD Single : A 37 LYS NZ :NH3+ -157:sc= -0.0121 (180deg=-0.225) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -111:sc= 1.16 USER MOD Single : A 51 LYS NZ :NH3+ -156:sc= -0.0149 (180deg=-0.516) USER MOD Single : A 52 TYR OH : rot -123:sc= 0.568 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= -0.3 K(o=-0.3,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.017 8.100 0.701 1.00 0.00 N ATOM 2 CA MET A 1 -4.138 7.163 -0.048 1.00 0.00 C ATOM 3 C MET A 1 -4.956 6.257 -0.966 1.00 0.00 C ATOM 4 O MET A 1 -5.784 5.471 -0.502 1.00 0.00 O ATOM 5 CB MET A 1 -3.348 6.326 0.960 1.00 0.00 C ATOM 6 CG MET A 1 -1.848 6.567 0.908 1.00 0.00 C ATOM 7 SD MET A 1 -0.967 5.742 2.249 1.00 0.00 S ATOM 8 CE MET A 1 -0.605 7.129 3.320 1.00 0.00 C ATOM 0 H1 MET A 1 -4.494 8.974 0.911 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.853 8.327 0.125 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.320 7.655 1.591 1.00 0.00 H new ATOM 0 HA MET A 1 -3.455 7.734 -0.677 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.708 6.547 1.965 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.544 5.270 0.776 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.460 6.215 -0.048 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.654 7.639 0.956 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.467 7.170 3.512 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.923 8.054 2.838 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.138 7.009 4.263 1.00 0.00 H new ATOM 20 N TYR A 2 -4.716 6.371 -2.268 1.00 0.00 N ATOM 21 CA TYR A 2 -5.429 5.562 -3.249 1.00 0.00 C ATOM 22 C TYR A 2 -4.705 4.244 -3.498 1.00 0.00 C ATOM 23 O TYR A 2 -3.476 4.180 -3.452 1.00 0.00 O ATOM 24 CB TYR A 2 -5.580 6.333 -4.563 1.00 0.00 C ATOM 25 CG TYR A 2 -6.862 7.129 -4.654 1.00 0.00 C ATOM 26 CD1 TYR A 2 -7.260 7.963 -3.616 1.00 0.00 C ATOM 27 CD2 TYR A 2 -7.675 7.047 -5.778 1.00 0.00 C ATOM 28 CE1 TYR A 2 -8.432 8.693 -3.696 1.00 0.00 C ATOM 29 CE2 TYR A 2 -8.846 7.775 -5.865 1.00 0.00 C ATOM 30 CZ TYR A 2 -9.220 8.595 -4.822 1.00 0.00 C ATOM 31 OH TYR A 2 -10.380 9.320 -4.906 1.00 0.00 O ATOM 0 H TYR A 2 -4.034 7.015 -2.668 1.00 0.00 H new ATOM 0 HA TYR A 2 -6.419 5.340 -2.850 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.733 7.010 -4.677 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -5.539 5.629 -5.394 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -6.644 8.042 -2.732 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -7.387 6.404 -6.597 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -8.728 9.336 -2.880 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.466 7.702 -6.746 1.00 0.00 H new ATOM 0 HH TYR A 2 -11.136 8.760 -4.632 1.00 0.00 H new ATOM 41 N LYS A 3 -5.475 3.192 -3.764 1.00 0.00 N ATOM 42 CA LYS A 3 -4.907 1.874 -4.022 1.00 0.00 C ATOM 43 C LYS A 3 -3.940 1.915 -5.202 1.00 0.00 C ATOM 44 O LYS A 3 -2.855 1.340 -5.148 1.00 0.00 O ATOM 45 CB LYS A 3 -6.024 0.863 -4.295 1.00 0.00 C ATOM 46 CG LYS A 3 -5.517 -0.532 -4.625 1.00 0.00 C ATOM 47 CD LYS A 3 -6.647 -1.441 -5.080 1.00 0.00 C ATOM 48 CE LYS A 3 -6.158 -2.486 -6.070 1.00 0.00 C ATOM 49 NZ LYS A 3 -7.186 -3.532 -6.330 1.00 0.00 N ATOM 0 H LYS A 3 -6.493 3.228 -3.806 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.352 1.565 -3.136 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.673 0.807 -3.421 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.634 1.224 -5.123 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.761 -0.470 -5.408 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.033 -0.962 -3.748 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.088 -1.936 -4.215 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.434 -0.843 -5.540 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.890 -2.000 -7.008 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.253 -2.955 -5.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.760 -4.311 -6.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.547 -3.897 -5.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.970 -3.120 -6.875 1.00 0.00 H new ATOM 63 N LYS A 4 -4.345 2.599 -6.268 1.00 0.00 N ATOM 64 CA LYS A 4 -3.516 2.717 -7.466 1.00 0.00 C ATOM 65 C LYS A 4 -2.108 3.192 -7.120 1.00 0.00 C ATOM 66 O LYS A 4 -1.124 2.693 -7.663 1.00 0.00 O ATOM 67 CB LYS A 4 -4.161 3.683 -8.462 1.00 0.00 C ATOM 68 CG LYS A 4 -3.511 3.661 -9.837 1.00 0.00 C ATOM 69 CD LYS A 4 -4.247 4.559 -10.819 1.00 0.00 C ATOM 70 CE LYS A 4 -4.950 3.752 -11.898 1.00 0.00 C ATOM 71 NZ LYS A 4 -4.020 3.356 -12.992 1.00 0.00 N ATOM 0 H LYS A 4 -5.242 3.081 -6.328 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.440 1.729 -7.919 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.217 3.435 -8.564 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.109 4.695 -8.060 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.473 3.985 -9.755 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.497 2.640 -10.217 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.978 5.164 -10.282 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.541 5.249 -11.282 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.390 2.859 -11.454 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.770 4.338 -12.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.539 2.807 -13.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.620 4.209 -13.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.251 2.775 -12.601 1.00 0.00 H new ATOM 85 N ASP A 5 -2.020 4.158 -6.211 1.00 0.00 N ATOM 86 CA ASP A 5 -0.730 4.698 -5.794 1.00 0.00 C ATOM 87 C ASP A 5 0.131 3.619 -5.148 1.00 0.00 C ATOM 88 O ASP A 5 1.278 3.406 -5.542 1.00 0.00 O ATOM 89 CB ASP A 5 -0.931 5.858 -4.818 1.00 0.00 C ATOM 90 CG ASP A 5 0.072 6.975 -5.033 1.00 0.00 C ATOM 91 OD1 ASP A 5 1.168 6.695 -5.563 1.00 0.00 O ATOM 92 OD2 ASP A 5 -0.238 8.129 -4.670 1.00 0.00 O ATOM 0 H ASP A 5 -2.825 4.582 -5.750 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.215 5.063 -6.682 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.941 6.253 -4.931 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -0.846 5.488 -3.796 1.00 0.00 H new ATOM 97 N VAL A 6 -0.429 2.938 -4.153 1.00 0.00 N ATOM 98 CA VAL A 6 0.279 1.883 -3.451 1.00 0.00 C ATOM 99 C VAL A 6 0.753 0.799 -4.414 1.00 0.00 C ATOM 100 O VAL A 6 1.852 0.265 -4.271 1.00 0.00 O ATOM 101 CB VAL A 6 -0.613 1.242 -2.374 1.00 0.00 C ATOM 102 CG1 VAL A 6 0.239 0.504 -1.368 1.00 0.00 C ATOM 103 CG2 VAL A 6 -1.473 2.287 -1.675 1.00 0.00 C ATOM 0 H VAL A 6 -1.378 3.103 -3.816 1.00 0.00 H new ATOM 0 HA VAL A 6 1.146 2.342 -2.976 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.281 0.534 -2.864 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.401 0.054 -0.610 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.806 -0.277 -1.875 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.928 1.202 -0.893 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.092 1.803 -0.920 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.830 3.027 -1.198 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.113 2.780 -2.407 1.00 0.00 H new ATOM 113 N ILE A 7 -0.086 0.477 -5.392 1.00 0.00 N ATOM 114 CA ILE A 7 0.242 -0.545 -6.378 1.00 0.00 C ATOM 115 C ILE A 7 1.323 -0.056 -7.339 1.00 0.00 C ATOM 116 O ILE A 7 2.186 -0.826 -7.761 1.00 0.00 O ATOM 117 CB ILE A 7 -1.004 -0.964 -7.185 1.00 0.00 C ATOM 118 CG1 ILE A 7 -2.082 -1.516 -6.250 1.00 0.00 C ATOM 119 CG2 ILE A 7 -0.636 -1.994 -8.243 1.00 0.00 C ATOM 120 CD1 ILE A 7 -1.680 -2.798 -5.554 1.00 0.00 C ATOM 0 H ILE A 7 -1.000 0.910 -5.523 1.00 0.00 H new ATOM 0 HA ILE A 7 0.616 -1.409 -5.829 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.401 -0.083 -7.690 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.320 -0.763 -5.498 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.992 -1.693 -6.823 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.528 -2.277 -8.801 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.099 -1.568 -8.925 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.215 -2.876 -7.761 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.492 -3.131 -4.908 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.470 -3.566 -6.299 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.788 -2.622 -4.954 1.00 0.00 H new ATOM 132 N ASP A 8 1.272 1.227 -7.676 1.00 0.00 N ATOM 133 CA ASP A 8 2.248 1.818 -8.582 1.00 0.00 C ATOM 134 C ASP A 8 3.572 2.043 -7.863 1.00 0.00 C ATOM 135 O ASP A 8 4.631 2.090 -8.490 1.00 0.00 O ATOM 136 CB ASP A 8 1.721 3.143 -9.139 1.00 0.00 C ATOM 137 CG ASP A 8 1.718 3.172 -10.656 1.00 0.00 C ATOM 138 OD1 ASP A 8 2.690 2.673 -11.260 1.00 0.00 O ATOM 139 OD2 ASP A 8 0.743 3.692 -11.238 1.00 0.00 O ATOM 0 H ASP A 8 0.565 1.878 -7.335 1.00 0.00 H new ATOM 0 HA ASP A 8 2.413 1.129 -9.410 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.708 3.311 -8.773 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.335 3.962 -8.764 1.00 0.00 H new ATOM 144 N HIS A 9 3.504 2.179 -6.544 1.00 0.00 N ATOM 145 CA HIS A 9 4.693 2.393 -5.737 1.00 0.00 C ATOM 146 C HIS A 9 5.383 1.068 -5.432 1.00 0.00 C ATOM 147 O HIS A 9 6.594 1.022 -5.216 1.00 0.00 O ATOM 148 CB HIS A 9 4.326 3.112 -4.433 1.00 0.00 C ATOM 149 CG HIS A 9 5.451 3.198 -3.446 1.00 0.00 C ATOM 150 ND1 HIS A 9 5.990 4.393 -3.019 1.00 0.00 N ATOM 151 CD2 HIS A 9 6.137 2.226 -2.799 1.00 0.00 C ATOM 152 CE1 HIS A 9 6.959 4.153 -2.153 1.00 0.00 C ATOM 153 NE2 HIS A 9 7.067 2.846 -2.003 1.00 0.00 N ATOM 0 H HIS A 9 2.634 2.144 -6.012 1.00 0.00 H new ATOM 0 HA HIS A 9 5.384 3.018 -6.302 1.00 0.00 H new ATOM 0 HB2 HIS A 9 3.986 4.120 -4.669 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.487 2.594 -3.968 1.00 0.00 H new ATOM 0 HD2 HIS A 9 5.981 1.161 -2.892 1.00 0.00 H new ATOM 0 HE1 HIS A 9 7.560 4.899 -1.653 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.734 2.373 -1.394 1.00 0.00 H new ATOM 162 N PHE A 10 4.603 -0.008 -5.407 1.00 0.00 N ATOM 163 CA PHE A 10 5.141 -1.331 -5.120 1.00 0.00 C ATOM 164 C PHE A 10 5.451 -2.087 -6.408 1.00 0.00 C ATOM 165 O PHE A 10 6.488 -2.738 -6.523 1.00 0.00 O ATOM 166 CB PHE A 10 4.153 -2.131 -4.269 1.00 0.00 C ATOM 167 CG PHE A 10 4.105 -1.693 -2.832 1.00 0.00 C ATOM 168 CD1 PHE A 10 4.025 -0.347 -2.507 1.00 0.00 C ATOM 169 CD2 PHE A 10 4.138 -2.623 -1.807 1.00 0.00 C ATOM 170 CE1 PHE A 10 3.979 0.060 -1.188 1.00 0.00 C ATOM 171 CE2 PHE A 10 4.094 -2.223 -0.486 1.00 0.00 C ATOM 172 CZ PHE A 10 4.014 -0.879 -0.176 1.00 0.00 C ATOM 0 H PHE A 10 3.598 0.011 -5.582 1.00 0.00 H new ATOM 0 HA PHE A 10 6.070 -1.205 -4.565 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.157 -2.040 -4.702 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.423 -3.186 -4.310 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.998 0.391 -3.295 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.199 -3.675 -2.044 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.916 1.111 -0.948 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.122 -2.959 0.303 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.979 -0.563 0.856 1.00 0.00 H new ATOM 182 N GLY A 11 4.542 -1.997 -7.374 1.00 0.00 N ATOM 183 CA GLY A 11 4.737 -2.679 -8.642 1.00 0.00 C ATOM 184 C GLY A 11 3.798 -3.856 -8.817 1.00 0.00 C ATOM 185 O GLY A 11 3.418 -4.194 -9.937 1.00 0.00 O ATOM 0 H GLY A 11 3.675 -1.465 -7.302 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.585 -1.973 -9.458 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.768 -3.027 -8.709 1.00 0.00 H new ATOM 189 N THR A 12 3.423 -4.480 -7.706 1.00 0.00 N ATOM 190 CA THR A 12 2.522 -5.626 -7.739 1.00 0.00 C ATOM 191 C THR A 12 1.556 -5.593 -6.560 1.00 0.00 C ATOM 192 O THR A 12 1.698 -4.773 -5.652 1.00 0.00 O ATOM 193 CB THR A 12 3.320 -6.931 -7.724 1.00 0.00 C ATOM 194 OG1 THR A 12 4.312 -6.899 -6.712 1.00 0.00 O ATOM 195 CG2 THR A 12 4.012 -7.226 -9.037 1.00 0.00 C ATOM 0 H THR A 12 3.729 -4.211 -6.771 1.00 0.00 H new ATOM 0 HA THR A 12 1.943 -5.574 -8.661 1.00 0.00 H new ATOM 0 HB THR A 12 2.587 -7.716 -7.535 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.811 -7.742 -6.716 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.559 -8.165 -8.957 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.269 -7.306 -9.830 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.707 -6.420 -9.271 1.00 0.00 H new ATOM 203 N GLN A 13 0.576 -6.489 -6.577 1.00 0.00 N ATOM 204 CA GLN A 13 -0.414 -6.562 -5.508 1.00 0.00 C ATOM 205 C GLN A 13 0.106 -7.399 -4.343 1.00 0.00 C ATOM 206 O GLN A 13 0.086 -6.960 -3.193 1.00 0.00 O ATOM 207 CB GLN A 13 -1.721 -7.156 -6.034 1.00 0.00 C ATOM 208 CG GLN A 13 -2.414 -6.283 -7.070 1.00 0.00 C ATOM 209 CD GLN A 13 -3.870 -6.020 -6.735 1.00 0.00 C ATOM 210 OE1 GLN A 13 -4.277 -4.877 -6.538 1.00 0.00 O ATOM 211 NE2 GLN A 13 -4.663 -7.085 -6.668 1.00 0.00 N ATOM 0 H GLN A 13 0.445 -7.176 -7.320 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.602 -5.550 -5.150 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.516 -8.132 -6.473 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.399 -7.319 -5.196 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.886 -5.333 -7.150 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.351 -6.765 -8.046 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.282 -8.016 -6.839 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.652 -6.971 -6.446 1.00 0.00 H new ATOM 220 N ARG A 14 0.574 -8.606 -4.650 1.00 0.00 N ATOM 221 CA ARG A 14 1.100 -9.508 -3.631 1.00 0.00 C ATOM 222 C ARG A 14 2.178 -8.823 -2.795 1.00 0.00 C ATOM 223 O ARG A 14 2.370 -9.145 -1.623 1.00 0.00 O ATOM 224 CB ARG A 14 1.665 -10.773 -4.282 1.00 0.00 C ATOM 225 CG ARG A 14 1.021 -12.055 -3.780 1.00 0.00 C ATOM 226 CD ARG A 14 1.757 -13.285 -4.289 1.00 0.00 C ATOM 227 NE ARG A 14 1.135 -13.838 -5.491 1.00 0.00 N ATOM 228 CZ ARG A 14 1.491 -14.995 -6.042 1.00 0.00 C ATOM 229 NH1 ARG A 14 2.462 -15.724 -5.508 1.00 0.00 N ATOM 230 NH2 ARG A 14 0.873 -15.426 -7.134 1.00 0.00 N ATOM 0 H ARG A 14 0.599 -8.982 -5.598 1.00 0.00 H new ATOM 0 HA ARG A 14 0.279 -9.784 -2.969 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.530 -10.707 -5.362 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.738 -10.819 -4.097 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.016 -12.058 -2.690 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.019 -12.092 -4.104 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.793 -13.024 -4.504 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.776 -14.045 -3.508 1.00 0.00 H new ATOM 0 HE ARG A 14 0.385 -13.306 -5.932 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.942 -15.398 -4.669 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.729 -16.610 -5.937 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.126 -14.870 -7.550 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.145 -16.313 -7.557 1.00 0.00 H new ATOM 244 N ALA A 15 2.880 -7.874 -3.408 1.00 0.00 N ATOM 245 CA ALA A 15 3.938 -7.143 -2.721 1.00 0.00 C ATOM 246 C ALA A 15 3.373 -6.309 -1.576 1.00 0.00 C ATOM 247 O ALA A 15 3.907 -6.318 -0.466 1.00 0.00 O ATOM 248 CB ALA A 15 4.688 -6.256 -3.703 1.00 0.00 C ATOM 0 H ALA A 15 2.735 -7.594 -4.378 1.00 0.00 H new ATOM 0 HA ALA A 15 4.634 -7.868 -2.299 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.475 -5.716 -3.177 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.131 -6.873 -4.485 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.996 -5.543 -4.151 1.00 0.00 H new ATOM 254 N VAL A 16 2.291 -5.589 -1.852 1.00 0.00 N ATOM 255 CA VAL A 16 1.655 -4.749 -0.846 1.00 0.00 C ATOM 256 C VAL A 16 1.211 -5.578 0.356 1.00 0.00 C ATOM 257 O VAL A 16 1.202 -5.093 1.488 1.00 0.00 O ATOM 258 CB VAL A 16 0.431 -3.991 -1.409 1.00 0.00 C ATOM 259 CG1 VAL A 16 0.321 -2.629 -0.756 1.00 0.00 C ATOM 260 CG2 VAL A 16 0.510 -3.844 -2.924 1.00 0.00 C ATOM 0 H VAL A 16 1.836 -5.571 -2.765 1.00 0.00 H new ATOM 0 HA VAL A 16 2.404 -4.020 -0.536 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.460 -4.575 -1.179 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.544 -2.101 -1.158 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.204 -2.750 0.321 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.224 -2.054 -0.960 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.367 -3.306 -3.284 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.410 -3.289 -3.189 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.544 -4.832 -3.384 1.00 0.00 H new ATOM 270 N ALA A 17 0.841 -6.827 0.099 1.00 0.00 N ATOM 271 CA ALA A 17 0.394 -7.724 1.159 1.00 0.00 C ATOM 272 C ALA A 17 1.565 -8.185 2.022 1.00 0.00 C ATOM 273 O ALA A 17 1.392 -8.514 3.195 1.00 0.00 O ATOM 274 CB ALA A 17 -0.329 -8.922 0.562 1.00 0.00 C ATOM 0 H ALA A 17 0.841 -7.242 -0.833 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.298 -7.176 1.799 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.658 -9.584 1.363 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.195 -8.579 -0.004 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.347 -9.462 -0.101 1.00 0.00 H new ATOM 280 N LYS A 18 2.756 -8.208 1.433 1.00 0.00 N ATOM 281 CA LYS A 18 3.955 -8.630 2.150 1.00 0.00 C ATOM 282 C LYS A 18 4.417 -7.552 3.127 1.00 0.00 C ATOM 283 O LYS A 18 4.872 -7.856 4.230 1.00 0.00 O ATOM 284 CB LYS A 18 5.076 -8.953 1.160 1.00 0.00 C ATOM 285 CG LYS A 18 5.877 -10.191 1.530 1.00 0.00 C ATOM 286 CD LYS A 18 6.982 -10.464 0.520 1.00 0.00 C ATOM 287 CE LYS A 18 6.419 -10.688 -0.875 1.00 0.00 C ATOM 288 NZ LYS A 18 6.925 -11.952 -1.480 1.00 0.00 N ATOM 0 H LYS A 18 2.917 -7.940 0.462 1.00 0.00 H new ATOM 0 HA LYS A 18 3.711 -9.527 2.720 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.645 -9.092 0.169 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.751 -8.099 1.097 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.312 -10.061 2.521 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.212 -11.053 1.585 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.676 -9.624 0.503 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.551 -11.341 0.829 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.330 -10.718 -0.827 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.686 -9.847 -1.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.519 -12.069 -2.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.962 -11.913 -1.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.648 -12.758 -0.883 1.00 0.00 H new ATOM 302 N ALA A 19 4.298 -6.295 2.714 1.00 0.00 N ATOM 303 CA ALA A 19 4.707 -5.174 3.552 1.00 0.00 C ATOM 304 C ALA A 19 3.839 -5.076 4.803 1.00 0.00 C ATOM 305 O ALA A 19 4.351 -4.970 5.918 1.00 0.00 O ATOM 306 CB ALA A 19 4.645 -3.877 2.761 1.00 0.00 C ATOM 0 H ALA A 19 3.922 -6.027 1.805 1.00 0.00 H new ATOM 0 HA ALA A 19 5.735 -5.346 3.870 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.953 -3.047 3.398 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.313 -3.942 1.902 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.625 -3.710 2.415 1.00 0.00 H new ATOM 312 N LEU A 20 2.525 -5.111 4.610 1.00 0.00 N ATOM 313 CA LEU A 20 1.587 -5.024 5.723 1.00 0.00 C ATOM 314 C LEU A 20 1.443 -6.370 6.425 1.00 0.00 C ATOM 315 O LEU A 20 1.134 -6.432 7.615 1.00 0.00 O ATOM 316 CB LEU A 20 0.222 -4.544 5.229 1.00 0.00 C ATOM 317 CG LEU A 20 0.232 -3.196 4.505 1.00 0.00 C ATOM 318 CD1 LEU A 20 -0.935 -3.101 3.535 1.00 0.00 C ATOM 319 CD2 LEU A 20 0.189 -2.053 5.509 1.00 0.00 C ATOM 0 H LEU A 20 2.086 -5.199 3.694 1.00 0.00 H new ATOM 0 HA LEU A 20 1.981 -4.304 6.440 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.189 -5.297 4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.453 -4.476 6.082 1.00 0.00 H new ATOM 0 HG LEU A 20 1.157 -3.118 3.934 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.911 -2.135 3.030 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.860 -3.899 2.796 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.872 -3.201 4.083 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.197 -1.101 4.978 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.720 -2.128 6.107 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.059 -2.110 6.163 1.00 0.00 H new ATOM 331 N GLY A 21 1.670 -7.449 5.681 1.00 0.00 N ATOM 332 CA GLY A 21 1.559 -8.778 6.252 1.00 0.00 C ATOM 333 C GLY A 21 0.197 -9.400 6.012 1.00 0.00 C ATOM 334 O GLY A 21 -0.246 -10.256 6.779 1.00 0.00 O ATOM 0 H GLY A 21 1.928 -7.426 4.695 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.329 -9.420 5.823 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.748 -8.726 7.324 1.00 0.00 H new ATOM 338 N ILE A 22 -0.467 -8.970 4.944 1.00 0.00 N ATOM 339 CA ILE A 22 -1.786 -9.489 4.604 1.00 0.00 C ATOM 340 C ILE A 22 -1.731 -10.334 3.335 1.00 0.00 C ATOM 341 O ILE A 22 -0.662 -10.534 2.758 1.00 0.00 O ATOM 342 CB ILE A 22 -2.803 -8.349 4.406 1.00 0.00 C ATOM 343 CG1 ILE A 22 -2.319 -7.388 3.321 1.00 0.00 C ATOM 344 CG2 ILE A 22 -3.029 -7.609 5.716 1.00 0.00 C ATOM 345 CD1 ILE A 22 -3.266 -6.234 3.067 1.00 0.00 C ATOM 0 H ILE A 22 -0.113 -8.263 4.299 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.108 -10.111 5.439 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.752 -8.779 4.086 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.345 -6.991 3.607 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.178 -7.942 2.393 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.750 -6.806 5.561 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.414 -8.302 6.464 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.086 -7.187 6.063 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.858 -5.594 2.285 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.234 -6.621 2.750 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.388 -5.656 3.983 1.00 0.00 H new ATOM 357 N SER A 23 -2.889 -10.825 2.904 1.00 0.00 N ATOM 358 CA SER A 23 -2.969 -11.647 1.702 1.00 0.00 C ATOM 359 C SER A 23 -3.308 -10.794 0.485 1.00 0.00 C ATOM 360 O SER A 23 -3.767 -9.659 0.618 1.00 0.00 O ATOM 361 CB SER A 23 -4.018 -12.746 1.881 1.00 0.00 C ATOM 362 OG SER A 23 -3.431 -13.939 2.369 1.00 0.00 O ATOM 0 H SER A 23 -3.783 -10.668 3.369 1.00 0.00 H new ATOM 0 HA SER A 23 -1.995 -12.109 1.539 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.789 -12.407 2.573 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.509 -12.942 0.928 1.00 0.00 H new ATOM 0 HG SER A 23 -4.123 -14.624 2.476 1.00 0.00 H new ATOM 368 N ASP A 24 -3.083 -11.348 -0.702 1.00 0.00 N ATOM 369 CA ASP A 24 -3.366 -10.637 -1.943 1.00 0.00 C ATOM 370 C ASP A 24 -4.840 -10.253 -2.027 1.00 0.00 C ATOM 371 O ASP A 24 -5.194 -9.234 -2.618 1.00 0.00 O ATOM 372 CB ASP A 24 -2.984 -11.499 -3.147 1.00 0.00 C ATOM 373 CG ASP A 24 -3.649 -12.861 -3.118 1.00 0.00 C ATOM 374 OD1 ASP A 24 -4.843 -12.946 -3.475 1.00 0.00 O ATOM 375 OD2 ASP A 24 -2.975 -13.842 -2.739 1.00 0.00 O ATOM 0 H ASP A 24 -2.706 -12.287 -0.830 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.770 -9.724 -1.953 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.263 -10.981 -4.064 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.902 -11.627 -3.170 1.00 0.00 H new ATOM 380 N ALA A 25 -5.695 -11.076 -1.430 1.00 0.00 N ATOM 381 CA ALA A 25 -7.132 -10.823 -1.435 1.00 0.00 C ATOM 382 C ALA A 25 -7.455 -9.479 -0.791 1.00 0.00 C ATOM 383 O ALA A 25 -8.237 -8.695 -1.329 1.00 0.00 O ATOM 384 CB ALA A 25 -7.867 -11.945 -0.717 1.00 0.00 C ATOM 0 H ALA A 25 -5.418 -11.924 -0.936 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.467 -10.789 -2.472 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.938 -11.744 -0.728 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.670 -12.891 -1.222 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.520 -12.006 0.314 1.00 0.00 H new ATOM 390 N ALA A 26 -6.847 -9.219 0.363 1.00 0.00 N ATOM 391 CA ALA A 26 -7.071 -7.970 1.078 1.00 0.00 C ATOM 392 C ALA A 26 -6.688 -6.768 0.220 1.00 0.00 C ATOM 393 O ALA A 26 -7.332 -5.722 0.278 1.00 0.00 O ATOM 394 CB ALA A 26 -6.285 -7.962 2.382 1.00 0.00 C ATOM 0 H ALA A 26 -6.196 -9.857 0.821 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.134 -7.896 1.305 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.461 -7.023 2.907 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.609 -8.794 3.007 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.221 -8.063 2.166 1.00 0.00 H new ATOM 400 N VAL A 27 -5.635 -6.929 -0.574 1.00 0.00 N ATOM 401 CA VAL A 27 -5.164 -5.858 -1.444 1.00 0.00 C ATOM 402 C VAL A 27 -6.112 -5.652 -2.621 1.00 0.00 C ATOM 403 O VAL A 27 -6.456 -4.520 -2.964 1.00 0.00 O ATOM 404 CB VAL A 27 -3.751 -6.151 -1.983 1.00 0.00 C ATOM 405 CG1 VAL A 27 -3.239 -4.983 -2.812 1.00 0.00 C ATOM 406 CG2 VAL A 27 -2.798 -6.460 -0.838 1.00 0.00 C ATOM 0 H VAL A 27 -5.092 -7.790 -0.633 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.133 -4.951 -0.841 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.804 -7.027 -2.630 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.240 -5.211 -3.183 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.909 -4.814 -3.655 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.201 -4.087 -2.193 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.804 -6.665 -1.237 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.750 -5.605 -0.164 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.156 -7.332 -0.292 1.00 0.00 H new ATOM 416 N SER A 28 -6.529 -6.752 -3.239 1.00 0.00 N ATOM 417 CA SER A 28 -7.435 -6.690 -4.379 1.00 0.00 C ATOM 418 C SER A 28 -8.817 -6.202 -3.953 1.00 0.00 C ATOM 419 O SER A 28 -9.534 -5.580 -4.735 1.00 0.00 O ATOM 420 CB SER A 28 -7.550 -8.064 -5.041 1.00 0.00 C ATOM 421 OG SER A 28 -8.483 -8.041 -6.108 1.00 0.00 O ATOM 0 H SER A 28 -6.254 -7.696 -2.969 1.00 0.00 H new ATOM 0 HA SER A 28 -7.025 -5.980 -5.097 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.574 -8.374 -5.414 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.858 -8.803 -4.301 1.00 0.00 H new ATOM 0 HG SER A 28 -8.537 -8.931 -6.515 1.00 0.00 H new ATOM 427 N GLN A 29 -9.183 -6.491 -2.708 1.00 0.00 N ATOM 428 CA GLN A 29 -10.480 -6.083 -2.178 1.00 0.00 C ATOM 429 C GLN A 29 -10.490 -4.593 -1.842 1.00 0.00 C ATOM 430 O GLN A 29 -11.560 -3.996 -1.694 1.00 0.00 O ATOM 431 CB GLN A 29 -10.820 -6.902 -0.932 1.00 0.00 C ATOM 432 CG GLN A 29 -12.300 -7.225 -0.808 1.00 0.00 C ATOM 433 CD GLN A 29 -12.590 -8.203 0.314 1.00 0.00 C ATOM 434 OE1 GLN A 29 -13.250 -9.220 0.110 1.00 0.00 O ATOM 435 NE2 GLN A 29 -12.090 -7.899 1.507 1.00 0.00 N ATOM 0 H GLN A 29 -8.600 -7.006 -2.048 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.233 -6.266 -2.944 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.253 -7.833 -0.952 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.500 -6.353 -0.047 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.856 -6.304 -0.635 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.658 -7.641 -1.750 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.548 -7.044 1.630 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.248 -8.521 2.300 1.00 0.00 H new ATOM 444 N TRP A 30 -9.314 -3.995 -1.720 1.00 0.00 N ATOM 445 CA TRP A 30 -9.202 -2.575 -1.398 1.00 0.00 C ATOM 446 C TRP A 30 -10.030 -1.727 -2.356 1.00 0.00 C ATOM 447 O TRP A 30 -10.230 -2.094 -3.514 1.00 0.00 O ATOM 448 CB TRP A 30 -7.740 -2.129 -1.449 1.00 0.00 C ATOM 449 CG TRP A 30 -6.938 -2.556 -0.257 1.00 0.00 C ATOM 450 CD1 TRP A 30 -7.416 -3.056 0.920 1.00 0.00 C ATOM 451 CD2 TRP A 30 -5.512 -2.519 -0.128 1.00 0.00 C ATOM 452 NE1 TRP A 30 -6.374 -3.332 1.774 1.00 0.00 N ATOM 453 CE2 TRP A 30 -5.195 -3.010 1.153 1.00 0.00 C ATOM 454 CE3 TRP A 30 -4.471 -2.117 -0.971 1.00 0.00 C ATOM 455 CZ2 TRP A 30 -3.883 -3.111 1.608 1.00 0.00 C ATOM 456 CZ3 TRP A 30 -3.170 -2.216 -0.517 1.00 0.00 C ATOM 457 CH2 TRP A 30 -2.886 -2.710 0.762 1.00 0.00 C ATOM 0 H TRP A 30 -8.420 -4.471 -1.839 1.00 0.00 H new ATOM 0 HA TRP A 30 -9.586 -2.433 -0.388 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -7.278 -2.532 -2.350 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -7.703 -1.043 -1.530 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -8.460 -3.212 1.147 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.464 -3.714 2.716 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.681 -1.736 -1.960 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.661 -3.492 2.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.358 -1.907 -1.159 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.858 -2.776 1.087 1.00 0.00 H new ATOM 468 N LYS A 31 -10.510 -0.590 -1.865 1.00 0.00 N ATOM 469 CA LYS A 31 -11.320 0.316 -2.673 1.00 0.00 C ATOM 470 C LYS A 31 -10.500 1.543 -3.079 1.00 0.00 C ATOM 471 O LYS A 31 -9.292 1.582 -2.889 1.00 0.00 O ATOM 472 CB LYS A 31 -12.570 0.742 -1.899 1.00 0.00 C ATOM 473 CG LYS A 31 -13.830 0.008 -2.328 1.00 0.00 C ATOM 474 CD LYS A 31 -14.540 0.738 -3.454 1.00 0.00 C ATOM 475 CE LYS A 31 -14.880 -0.200 -4.603 1.00 0.00 C ATOM 476 NZ LYS A 31 -13.820 -0.208 -5.645 1.00 0.00 N ATOM 0 H LYS A 31 -10.352 -0.273 -0.909 1.00 0.00 H new ATOM 0 HA LYS A 31 -11.632 -0.207 -3.577 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -12.404 0.571 -0.835 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -12.721 1.813 -2.030 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -13.573 -1.001 -2.651 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -14.503 -0.092 -1.476 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -15.454 1.194 -3.073 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -13.908 1.547 -3.819 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -15.018 -1.210 -4.218 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -15.827 0.103 -5.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -14.134 -0.779 -6.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -13.634 0.766 -5.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.949 -0.617 -5.251 1.00 0.00 H new ATOM 490 N GLU A 32 -11.180 2.544 -3.639 1.00 0.00 N ATOM 491 CA GLU A 32 -10.510 3.773 -4.071 1.00 0.00 C ATOM 492 C GLU A 32 -9.583 4.300 -2.985 1.00 0.00 C ATOM 493 O GLU A 32 -8.573 4.940 -3.279 1.00 0.00 O ATOM 494 CB GLU A 32 -11.550 4.837 -4.431 1.00 0.00 C ATOM 495 CG GLU A 32 -11.370 5.414 -5.826 1.00 0.00 C ATOM 496 CD GLU A 32 -12.110 6.725 -6.014 1.00 0.00 C ATOM 497 OE1 GLU A 32 -12.190 7.508 -5.044 1.00 0.00 O ATOM 498 OE2 GLU A 32 -12.610 6.969 -7.133 1.00 0.00 O ATOM 0 H GLU A 32 -12.187 2.530 -3.804 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.909 3.543 -4.951 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.546 4.401 -4.352 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.498 5.646 -3.702 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -10.308 5.570 -6.017 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -11.724 4.692 -6.562 1.00 0.00 H new ATOM 505 N VAL A 33 -9.924 4.022 -1.731 1.00 0.00 N ATOM 506 CA VAL A 33 -9.114 4.462 -0.601 1.00 0.00 C ATOM 507 C VAL A 33 -8.798 3.293 0.327 1.00 0.00 C ATOM 508 O VAL A 33 -9.697 2.701 0.923 1.00 0.00 O ATOM 509 CB VAL A 33 -9.823 5.568 0.204 1.00 0.00 C ATOM 510 CG1 VAL A 33 -8.903 6.115 1.287 1.00 0.00 C ATOM 511 CG2 VAL A 33 -10.290 6.683 -0.718 1.00 0.00 C ATOM 0 H VAL A 33 -10.757 3.493 -1.472 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.187 4.864 -1.009 1.00 0.00 H new ATOM 0 HB VAL A 33 -10.699 5.135 0.687 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -9.421 6.895 1.845 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -8.621 5.310 1.966 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -8.007 6.532 0.827 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -10.788 7.455 -0.132 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -9.431 7.115 -1.231 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -10.986 6.280 -1.453 1.00 0.00 H new ATOM 521 N ILE A 34 -7.514 2.963 0.444 1.00 0.00 N ATOM 522 CA ILE A 34 -7.083 1.861 1.298 1.00 0.00 C ATOM 523 C ILE A 34 -7.610 2.021 2.722 1.00 0.00 C ATOM 524 O ILE A 34 -8.001 3.115 3.128 1.00 0.00 O ATOM 525 CB ILE A 34 -5.546 1.745 1.341 1.00 0.00 C ATOM 526 CG1 ILE A 34 -4.907 3.121 1.537 1.00 0.00 C ATOM 527 CG2 ILE A 34 -5.030 1.094 0.066 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.433 3.058 1.873 1.00 0.00 C ATOM 0 H ILE A 34 -6.756 3.442 -0.041 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.496 0.951 0.863 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.270 1.117 2.188 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.040 3.708 0.628 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.432 3.646 2.335 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.944 1.018 0.110 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.459 0.097 -0.033 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.317 1.700 -0.794 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.045 4.069 1.998 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.294 2.499 2.798 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.897 2.561 1.065 1.00 0.00 H new ATOM 540 N PRO A 35 -7.633 0.925 3.501 1.00 0.00 N ATOM 541 CA PRO A 35 -8.122 0.947 4.885 1.00 0.00 C ATOM 542 C PRO A 35 -7.426 2.007 5.733 1.00 0.00 C ATOM 543 O PRO A 35 -6.396 2.555 5.344 1.00 0.00 O ATOM 544 CB PRO A 35 -7.794 -0.456 5.402 1.00 0.00 C ATOM 545 CG PRO A 35 -7.734 -1.305 4.180 1.00 0.00 C ATOM 546 CD PRO A 35 -7.192 -0.421 3.092 1.00 0.00 C ATOM 0 HA PRO A 35 -9.182 1.197 4.937 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -6.846 -0.468 5.940 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -8.557 -0.811 6.094 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -7.091 -2.171 4.337 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -8.722 -1.685 3.919 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.106 -0.486 3.024 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -7.589 -0.695 2.115 1.00 0.00 H new ATOM 554 N GLU A 36 -8.005 2.291 6.896 1.00 0.00 N ATOM 555 CA GLU A 36 -7.456 3.286 7.808 1.00 0.00 C ATOM 556 C GLU A 36 -6.170 2.788 8.467 1.00 0.00 C ATOM 557 O GLU A 36 -5.272 3.575 8.763 1.00 0.00 O ATOM 558 CB GLU A 36 -8.489 3.635 8.882 1.00 0.00 C ATOM 559 CG GLU A 36 -8.100 4.823 9.748 1.00 0.00 C ATOM 560 CD GLU A 36 -7.032 4.479 10.768 1.00 0.00 C ATOM 561 OE1 GLU A 36 -7.275 3.581 11.602 1.00 0.00 O ATOM 562 OE2 GLU A 36 -5.952 5.106 10.733 1.00 0.00 O ATOM 0 H GLU A 36 -8.859 1.843 7.229 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.216 4.178 7.229 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.443 3.847 8.399 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.641 2.766 9.522 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.741 5.630 9.110 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.984 5.195 10.265 1.00 0.00 H new ATOM 569 N LYS A 37 -6.094 1.483 8.705 1.00 0.00 N ATOM 570 CA LYS A 37 -4.921 0.891 9.342 1.00 0.00 C ATOM 571 C LYS A 37 -3.874 0.463 8.316 1.00 0.00 C ATOM 572 O LYS A 37 -2.702 0.292 8.652 1.00 0.00 O ATOM 573 CB LYS A 37 -5.332 -0.309 10.197 1.00 0.00 C ATOM 574 CG LYS A 37 -5.603 0.044 11.650 1.00 0.00 C ATOM 575 CD LYS A 37 -5.892 -1.197 12.482 1.00 0.00 C ATOM 576 CE LYS A 37 -7.226 -1.088 13.204 1.00 0.00 C ATOM 577 NZ LYS A 37 -7.268 0.085 14.122 1.00 0.00 N ATOM 0 H LYS A 37 -6.828 0.816 8.468 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.473 1.655 9.978 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.227 -0.760 9.768 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.544 -1.061 10.155 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.742 0.569 12.065 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.450 0.727 11.707 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.898 -2.075 11.837 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.094 -1.342 13.210 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.029 -1.005 12.472 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -7.406 -2.000 13.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.985 -0.076 14.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.337 0.211 14.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.512 0.940 13.582 1.00 0.00 H new ATOM 591 N ASP A 38 -4.294 0.286 7.068 1.00 0.00 N ATOM 592 CA ASP A 38 -3.374 -0.124 6.014 1.00 0.00 C ATOM 593 C ASP A 38 -2.569 1.068 5.510 1.00 0.00 C ATOM 594 O ASP A 38 -1.368 0.959 5.262 1.00 0.00 O ATOM 595 CB ASP A 38 -4.140 -0.768 4.856 1.00 0.00 C ATOM 596 CG ASP A 38 -4.141 -2.283 4.934 1.00 0.00 C ATOM 597 OD1 ASP A 38 -3.293 -2.841 5.660 1.00 0.00 O ATOM 598 OD2 ASP A 38 -4.989 -2.912 4.267 1.00 0.00 O ATOM 0 H ASP A 38 -5.258 0.419 6.763 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.684 -0.858 6.430 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.168 -0.406 4.859 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.695 -0.456 3.911 1.00 0.00 H new ATOM 603 N ALA A 39 -3.236 2.207 5.365 1.00 0.00 N ATOM 604 CA ALA A 39 -2.581 3.421 4.898 1.00 0.00 C ATOM 605 C ALA A 39 -1.523 3.888 5.893 1.00 0.00 C ATOM 606 O ALA A 39 -0.566 4.566 5.522 1.00 0.00 O ATOM 607 CB ALA A 39 -3.607 4.517 4.662 1.00 0.00 C ATOM 0 H ALA A 39 -4.231 2.314 5.564 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.083 3.197 3.954 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.103 5.418 4.313 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.324 4.188 3.910 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.131 4.732 5.593 1.00 0.00 H new ATOM 613 N TYR A 40 -1.702 3.521 7.159 1.00 0.00 N ATOM 614 CA TYR A 40 -0.762 3.907 8.203 1.00 0.00 C ATOM 615 C TYR A 40 0.588 3.223 8.005 1.00 0.00 C ATOM 616 O TYR A 40 1.576 3.869 7.658 1.00 0.00 O ATOM 617 CB TYR A 40 -1.327 3.557 9.581 1.00 0.00 C ATOM 618 CG TYR A 40 -0.411 3.935 10.722 1.00 0.00 C ATOM 619 CD1 TYR A 40 -0.204 5.266 11.059 1.00 0.00 C ATOM 620 CD2 TYR A 40 0.248 2.959 11.459 1.00 0.00 C ATOM 621 CE1 TYR A 40 0.634 5.616 12.099 1.00 0.00 C ATOM 622 CE2 TYR A 40 1.087 3.302 12.502 1.00 0.00 C ATOM 623 CZ TYR A 40 1.277 4.631 12.818 1.00 0.00 C ATOM 624 OH TYR A 40 2.113 4.975 13.855 1.00 0.00 O ATOM 0 H TYR A 40 -2.488 2.958 7.485 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.613 4.985 8.141 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.284 4.062 9.711 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.523 2.486 9.623 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.707 6.040 10.498 1.00 0.00 H new ATOM 0 HD2 TYR A 40 0.102 1.917 11.213 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.785 6.656 12.348 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.592 2.533 13.067 1.00 0.00 H new ATOM 0 HH TYR A 40 2.485 4.163 14.258 1.00 0.00 H new ATOM 634 N ARG A 41 0.623 1.913 8.232 1.00 0.00 N ATOM 635 CA ARG A 41 1.852 1.141 8.081 1.00 0.00 C ATOM 636 C ARG A 41 2.455 1.327 6.692 1.00 0.00 C ATOM 637 O ARG A 41 3.666 1.204 6.508 1.00 0.00 O ATOM 638 CB ARG A 41 1.580 -0.343 8.335 1.00 0.00 C ATOM 639 CG ARG A 41 0.957 -0.625 9.693 1.00 0.00 C ATOM 640 CD ARG A 41 0.668 -2.108 9.877 1.00 0.00 C ATOM 641 NE ARG A 41 1.669 -2.761 10.717 1.00 0.00 N ATOM 642 CZ ARG A 41 1.572 -4.017 11.145 1.00 0.00 C ATOM 643 NH1 ARG A 41 0.521 -4.759 10.814 1.00 0.00 N ATOM 644 NH2 ARG A 41 2.527 -4.534 11.905 1.00 0.00 N ATOM 0 H ARG A 41 -0.186 1.364 8.521 1.00 0.00 H new ATOM 0 HA ARG A 41 2.569 1.507 8.816 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.918 -0.721 7.556 1.00 0.00 H new ATOM 0 HB3 ARG A 41 2.517 -0.895 8.253 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.629 -0.284 10.481 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.032 -0.058 9.795 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.318 -2.232 10.325 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.639 -2.595 8.902 1.00 0.00 H new ATOM 0 HE ARG A 41 2.491 -2.222 10.992 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.217 -4.366 10.229 1.00 0.00 H new ATOM 0 HH12 ARG A 41 0.452 -5.721 11.145 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.336 -3.969 12.162 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.452 -5.497 12.233 1.00 0.00 H new ATOM 658 N LEU A 42 1.603 1.622 5.713 1.00 0.00 N ATOM 659 CA LEU A 42 2.054 1.822 4.341 1.00 0.00 C ATOM 660 C LEU A 42 3.059 2.968 4.258 1.00 0.00 C ATOM 661 O LEU A 42 3.989 2.934 3.453 1.00 0.00 O ATOM 662 CB LEU A 42 0.861 2.104 3.426 1.00 0.00 C ATOM 663 CG LEU A 42 0.319 0.884 2.678 1.00 0.00 C ATOM 664 CD1 LEU A 42 -0.955 1.242 1.926 1.00 0.00 C ATOM 665 CD2 LEU A 42 1.370 0.338 1.722 1.00 0.00 C ATOM 0 H LEU A 42 0.597 1.727 5.846 1.00 0.00 H new ATOM 0 HA LEU A 42 2.548 0.908 4.011 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.056 2.532 4.024 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.152 2.859 2.696 1.00 0.00 H new ATOM 0 HG LEU A 42 0.080 0.109 3.406 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.326 0.363 1.400 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.710 1.588 2.633 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.743 2.033 1.206 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.969 -0.529 1.198 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.638 1.108 0.998 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.256 0.044 2.285 1.00 0.00 H new ATOM 677 N GLU A 43 2.865 3.984 5.094 1.00 0.00 N ATOM 678 CA GLU A 43 3.753 5.140 5.113 1.00 0.00 C ATOM 679 C GLU A 43 5.134 4.770 5.651 1.00 0.00 C ATOM 680 O GLU A 43 6.116 5.464 5.388 1.00 0.00 O ATOM 681 CB GLU A 43 3.147 6.260 5.961 1.00 0.00 C ATOM 682 CG GLU A 43 3.932 7.561 5.903 1.00 0.00 C ATOM 683 CD GLU A 43 4.548 7.933 7.237 1.00 0.00 C ATOM 684 OE1 GLU A 43 3.789 8.091 8.217 1.00 0.00 O ATOM 685 OE2 GLU A 43 5.787 8.065 7.303 1.00 0.00 O ATOM 0 H GLU A 43 2.100 4.029 5.767 1.00 0.00 H new ATOM 0 HA GLU A 43 3.869 5.488 4.087 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.126 6.446 5.626 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.087 5.928 6.997 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.720 7.472 5.156 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.272 8.364 5.576 1.00 0.00 H new ATOM 692 N ILE A 44 5.203 3.680 6.408 1.00 0.00 N ATOM 693 CA ILE A 44 6.467 3.229 6.983 1.00 0.00 C ATOM 694 C ILE A 44 7.238 2.349 6.005 1.00 0.00 C ATOM 695 O ILE A 44 8.427 2.563 5.768 1.00 0.00 O ATOM 696 CB ILE A 44 6.240 2.450 8.291 1.00 0.00 C ATOM 697 CG1 ILE A 44 5.308 3.243 9.216 1.00 0.00 C ATOM 698 CG2 ILE A 44 7.576 2.158 8.965 1.00 0.00 C ATOM 699 CD1 ILE A 44 5.547 3.004 10.691 1.00 0.00 C ATOM 0 H ILE A 44 4.401 3.093 6.638 1.00 0.00 H new ATOM 0 HA ILE A 44 7.053 4.123 7.197 1.00 0.00 H new ATOM 0 HB ILE A 44 5.763 1.496 8.067 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.427 4.306 9.008 1.00 0.00 H new ATOM 0 HG13 ILE A 44 4.275 2.985 8.980 1.00 0.00 H new ATOM 0 HG21 ILE A 44 7.404 1.607 9.889 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.198 1.562 8.297 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.082 3.096 9.191 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.847 3.602 11.275 1.00 0.00 H new ATOM 0 HD12 ILE A 44 5.399 1.948 10.917 1.00 0.00 H new ATOM 0 HD13 ILE A 44 6.568 3.290 10.945 1.00 0.00 H new ATOM 711 N VAL A 45 6.555 1.356 5.443 1.00 0.00 N ATOM 712 CA VAL A 45 7.178 0.439 4.492 1.00 0.00 C ATOM 713 C VAL A 45 7.764 1.186 3.301 1.00 0.00 C ATOM 714 O VAL A 45 8.816 0.816 2.778 1.00 0.00 O ATOM 715 CB VAL A 45 6.174 -0.607 3.972 1.00 0.00 C ATOM 716 CG1 VAL A 45 5.999 -1.731 4.982 1.00 0.00 C ATOM 717 CG2 VAL A 45 4.839 0.042 3.646 1.00 0.00 C ATOM 0 H VAL A 45 5.570 1.165 5.629 1.00 0.00 H new ATOM 0 HA VAL A 45 7.978 -0.067 5.032 1.00 0.00 H new ATOM 0 HB VAL A 45 6.573 -1.036 3.053 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.286 -2.459 4.596 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.959 -2.218 5.154 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.627 -1.322 5.921 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.146 -0.716 3.281 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.430 0.505 4.544 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.982 0.803 2.879 1.00 0.00 H new ATOM 727 N THR A 46 7.074 2.236 2.873 1.00 0.00 N ATOM 728 CA THR A 46 7.513 3.035 1.738 1.00 0.00 C ATOM 729 C THR A 46 8.573 4.063 2.142 1.00 0.00 C ATOM 730 O THR A 46 8.929 4.935 1.351 1.00 0.00 O ATOM 731 CB THR A 46 6.313 3.743 1.112 1.00 0.00 C ATOM 732 OG1 THR A 46 5.518 4.359 2.109 1.00 0.00 O ATOM 733 CG2 THR A 46 5.419 2.816 0.318 1.00 0.00 C ATOM 0 H THR A 46 6.203 2.555 3.298 1.00 0.00 H new ATOM 0 HA THR A 46 7.966 2.362 1.010 1.00 0.00 H new ATOM 0 HB THR A 46 6.736 4.483 0.432 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.662 3.888 2.182 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.586 3.382 -0.099 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.992 2.363 -0.491 1.00 0.00 H new ATOM 0 HG23 THR A 46 5.034 2.034 0.972 1.00 0.00 H new ATOM 741 N ALA A 47 9.077 3.960 3.371 1.00 0.00 N ATOM 742 CA ALA A 47 10.094 4.884 3.860 1.00 0.00 C ATOM 743 C ALA A 47 9.542 6.302 3.968 1.00 0.00 C ATOM 744 O ALA A 47 10.267 7.277 3.773 1.00 0.00 O ATOM 745 CB ALA A 47 11.315 4.857 2.952 1.00 0.00 C ATOM 0 H ALA A 47 8.797 3.246 4.044 1.00 0.00 H new ATOM 0 HA ALA A 47 10.392 4.562 4.858 1.00 0.00 H new ATOM 0 HB1 ALA A 47 12.065 5.552 3.330 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.731 3.850 2.932 1.00 0.00 H new ATOM 0 HB3 ALA A 47 11.025 5.150 1.943 1.00 0.00 H new ATOM 751 N GLY A 48 8.256 6.409 4.285 1.00 0.00 N ATOM 752 CA GLY A 48 7.631 7.711 4.417 1.00 0.00 C ATOM 753 C GLY A 48 7.326 8.350 3.076 1.00 0.00 C ATOM 754 O GLY A 48 7.281 9.575 2.961 1.00 0.00 O ATOM 0 H GLY A 48 7.636 5.617 4.453 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.707 7.610 4.986 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.287 8.368 4.988 1.00 0.00 H new ATOM 758 N ALA A 49 7.113 7.521 2.061 1.00 0.00 N ATOM 759 CA ALA A 49 6.809 8.014 0.724 1.00 0.00 C ATOM 760 C ALA A 49 5.377 8.531 0.645 1.00 0.00 C ATOM 761 O ALA A 49 5.133 9.646 0.182 1.00 0.00 O ATOM 762 CB ALA A 49 7.034 6.919 -0.308 1.00 0.00 C ATOM 0 H ALA A 49 7.145 6.504 2.139 1.00 0.00 H new ATOM 0 HA ALA A 49 7.482 8.844 0.508 1.00 0.00 H new ATOM 0 HB1 ALA A 49 6.803 7.303 -1.302 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.075 6.598 -0.276 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.386 6.071 -0.086 1.00 0.00 H new ATOM 768 N LEU A 50 4.434 7.715 1.102 1.00 0.00 N ATOM 769 CA LEU A 50 3.025 8.089 1.085 1.00 0.00 C ATOM 770 C LEU A 50 2.618 8.728 2.409 1.00 0.00 C ATOM 771 O LEU A 50 2.647 8.082 3.458 1.00 0.00 O ATOM 772 CB LEU A 50 2.153 6.862 0.807 1.00 0.00 C ATOM 773 CG LEU A 50 1.844 6.611 -0.670 1.00 0.00 C ATOM 774 CD1 LEU A 50 1.272 5.216 -0.866 1.00 0.00 C ATOM 775 CD2 LEU A 50 0.880 7.663 -1.196 1.00 0.00 C ATOM 0 H LEU A 50 4.620 6.790 1.489 1.00 0.00 H new ATOM 0 HA LEU A 50 2.877 8.818 0.289 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.651 5.981 1.214 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.212 6.974 1.346 1.00 0.00 H new ATOM 0 HG LEU A 50 2.774 6.682 -1.235 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.058 5.056 -1.923 1.00 0.00 H new ATOM 0 HD12 LEU A 50 1.995 4.475 -0.525 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.352 5.116 -0.291 1.00 0.00 H new ATOM 0 HD21 LEU A 50 0.670 7.471 -2.248 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.049 7.622 -0.627 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.327 8.651 -1.090 1.00 0.00 H new ATOM 787 N LYS A 51 2.242 10.001 2.356 1.00 0.00 N ATOM 788 CA LYS A 51 1.832 10.728 3.552 1.00 0.00 C ATOM 789 C LYS A 51 0.391 10.397 3.925 1.00 0.00 C ATOM 790 O LYS A 51 -0.521 10.549 3.113 1.00 0.00 O ATOM 791 CB LYS A 51 1.981 12.235 3.336 1.00 0.00 C ATOM 792 CG LYS A 51 1.320 12.735 2.061 1.00 0.00 C ATOM 793 CD LYS A 51 0.810 14.159 2.219 1.00 0.00 C ATOM 794 CE LYS A 51 1.921 15.175 2.008 1.00 0.00 C ATOM 795 NZ LYS A 51 2.750 15.354 3.232 1.00 0.00 N ATOM 0 H LYS A 51 2.213 10.551 1.498 1.00 0.00 H new ATOM 0 HA LYS A 51 2.480 10.419 4.372 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.551 12.760 4.189 1.00 0.00 H new ATOM 0 HB3 LYS A 51 3.041 12.487 3.309 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.034 12.692 1.239 1.00 0.00 H new ATOM 0 HG3 LYS A 51 0.491 12.078 1.798 1.00 0.00 H new ATOM 0 HD2 LYS A 51 0.008 14.341 1.503 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.384 14.286 3.214 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.556 14.852 1.183 1.00 0.00 H new ATOM 0 HE3 LYS A 51 1.487 16.133 1.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.205 16.289 3.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.145 15.284 4.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.480 14.614 3.268 1.00 0.00 H new ATOM 809 N TYR A 52 0.193 9.947 5.160 1.00 0.00 N ATOM 810 CA TYR A 52 -1.138 9.595 5.641 1.00 0.00 C ATOM 811 C TYR A 52 -2.027 10.832 5.728 1.00 0.00 C ATOM 812 O TYR A 52 -1.546 11.940 5.962 1.00 0.00 O ATOM 813 CB TYR A 52 -1.046 8.922 7.012 1.00 0.00 C ATOM 814 CG TYR A 52 -2.286 8.144 7.389 1.00 0.00 C ATOM 815 CD1 TYR A 52 -3.405 8.788 7.902 1.00 0.00 C ATOM 816 CD2 TYR A 52 -2.336 6.764 7.233 1.00 0.00 C ATOM 817 CE1 TYR A 52 -4.538 8.079 8.248 1.00 0.00 C ATOM 818 CE2 TYR A 52 -3.467 6.050 7.578 1.00 0.00 C ATOM 819 CZ TYR A 52 -4.564 6.712 8.084 1.00 0.00 C ATOM 820 OH TYR A 52 -5.691 6.003 8.428 1.00 0.00 O ATOM 0 H TYR A 52 0.937 9.818 5.846 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.582 8.898 4.931 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.189 8.249 7.020 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.861 9.684 7.770 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.388 9.860 8.032 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.478 6.242 6.836 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.400 8.594 8.645 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.491 4.978 7.452 1.00 0.00 H new ATOM 0 HH TYR A 52 -5.457 5.317 9.087 1.00 0.00 H new ATOM 830 N GLN A 53 -3.328 10.633 5.540 1.00 0.00 N ATOM 831 CA GLN A 53 -4.286 11.731 5.597 1.00 0.00 C ATOM 832 C GLN A 53 -5.607 11.269 6.203 1.00 0.00 C ATOM 833 O GLN A 53 -6.359 10.520 5.578 1.00 0.00 O ATOM 834 CB GLN A 53 -4.522 12.302 4.197 1.00 0.00 C ATOM 835 CG GLN A 53 -3.327 13.055 3.638 1.00 0.00 C ATOM 836 CD GLN A 53 -3.437 13.298 2.145 1.00 0.00 C ATOM 837 OE1 GLN A 53 -4.119 14.224 1.704 1.00 0.00 O ATOM 838 NE2 GLN A 53 -2.766 12.464 1.359 1.00 0.00 N ATOM 0 H GLN A 53 -3.743 9.721 5.347 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.870 12.512 6.234 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -4.777 11.487 3.519 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -5.381 12.972 4.227 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -3.232 14.012 4.152 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.418 12.491 3.844 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.214 11.711 1.768 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.803 12.577 0.346 1.00 0.00 H new ATOM 847 N GLU A 54 -5.883 11.721 7.421 1.00 0.00 N ATOM 848 CA GLU A 54 -7.113 11.356 8.117 1.00 0.00 C ATOM 849 C GLU A 54 -8.352 11.843 7.364 1.00 0.00 C ATOM 850 O GLU A 54 -9.467 11.402 7.643 1.00 0.00 O ATOM 851 CB GLU A 54 -7.109 11.932 9.535 1.00 0.00 C ATOM 852 CG GLU A 54 -7.132 13.452 9.573 1.00 0.00 C ATOM 853 CD GLU A 54 -8.308 13.998 10.362 1.00 0.00 C ATOM 854 OE1 GLU A 54 -8.819 13.277 11.243 1.00 0.00 O ATOM 855 OE2 GLU A 54 -8.719 15.148 10.094 1.00 0.00 O ATOM 0 H GLU A 54 -5.270 12.343 7.949 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.154 10.268 8.166 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.975 11.550 10.076 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.222 11.577 10.060 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -6.204 13.815 10.014 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -7.173 13.837 8.554 1.00 0.00 H new ATOM 862 N ASN A 55 -8.154 12.758 6.416 1.00 0.00 N ATOM 863 CA ASN A 55 -9.259 13.305 5.633 1.00 0.00 C ATOM 864 C ASN A 55 -10.200 12.205 5.146 1.00 0.00 C ATOM 865 O ASN A 55 -11.410 12.275 5.356 1.00 0.00 O ATOM 866 CB ASN A 55 -8.718 14.097 4.439 1.00 0.00 C ATOM 867 CG ASN A 55 -9.232 15.524 4.410 1.00 0.00 C ATOM 868 OD1 ASN A 55 -8.618 16.428 4.979 1.00 0.00 O ATOM 869 ND2 ASN A 55 -10.360 15.732 3.746 1.00 0.00 N ATOM 0 H ASN A 55 -7.238 13.136 6.172 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.828 13.971 6.281 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -7.629 14.107 4.477 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -9.000 13.593 3.515 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -10.754 16.671 3.691 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -10.834 14.953 3.290 1.00 0.00 H new ATOM 876 N ALA A 56 -9.638 11.193 4.495 1.00 0.00 N ATOM 877 CA ALA A 56 -10.420 10.083 3.980 1.00 0.00 C ATOM 878 C ALA A 56 -10.790 9.099 5.089 1.00 0.00 C ATOM 879 O ALA A 56 -11.770 8.366 4.983 1.00 0.00 O ATOM 880 CB ALA A 56 -9.676 9.369 2.867 1.00 0.00 C ATOM 0 H ALA A 56 -8.637 11.122 4.312 1.00 0.00 H new ATOM 0 HA ALA A 56 -11.344 10.494 3.573 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -10.281 8.541 2.497 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -9.481 10.068 2.053 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -8.731 8.984 3.250 1.00 0.00 H new ATOM 886 N TYR A 57 -9.995 9.088 6.152 1.00 0.00 N ATOM 887 CA TYR A 57 -10.230 8.191 7.278 1.00 0.00 C ATOM 888 C TYR A 57 -10.800 8.954 8.469 1.00 0.00 C ATOM 889 O TYR A 57 -10.460 8.680 9.618 1.00 0.00 O ATOM 890 CB TYR A 57 -8.934 7.492 7.687 1.00 0.00 C ATOM 891 CG TYR A 57 -8.002 7.216 6.528 1.00 0.00 C ATOM 892 CD1 TYR A 57 -8.279 6.208 5.614 1.00 0.00 C ATOM 893 CD2 TYR A 57 -6.847 7.968 6.345 1.00 0.00 C ATOM 894 CE1 TYR A 57 -7.432 5.956 4.551 1.00 0.00 C ATOM 895 CE2 TYR A 57 -5.995 7.723 5.286 1.00 0.00 C ATOM 896 CZ TYR A 57 -6.292 6.716 4.392 1.00 0.00 C ATOM 897 OH TYR A 57 -5.445 6.469 3.333 1.00 0.00 O ATOM 0 H TYR A 57 -9.180 9.692 6.258 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.955 7.441 6.962 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.415 8.108 8.421 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.179 6.550 8.178 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -9.171 5.611 5.736 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.612 8.758 7.043 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.662 5.168 3.849 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -5.102 8.316 5.159 1.00 0.00 H new ATOM 0 HH TYR A 57 -5.902 5.906 2.673 1.00 0.00 H new ATOM 907 N ARG A 58 -11.680 9.915 8.185 1.00 0.00 N ATOM 908 CA ARG A 58 -12.300 10.717 9.233 1.00 0.00 C ATOM 909 C ARG A 58 -13.740 10.286 9.474 1.00 0.00 C ATOM 910 O ARG A 58 -14.210 10.255 10.611 1.00 0.00 O ATOM 911 CB ARG A 58 -12.250 12.203 8.865 1.00 0.00 C ATOM 912 CG ARG A 58 -12.990 12.537 7.581 1.00 0.00 C ATOM 913 CD ARG A 58 -14.400 13.033 7.863 1.00 0.00 C ATOM 914 NE ARG A 58 -15.180 13.192 6.637 1.00 0.00 N ATOM 915 CZ ARG A 58 -15.030 14.208 5.789 1.00 0.00 C ATOM 916 NH1 ARG A 58 -14.130 15.156 6.032 1.00 0.00 N ATOM 917 NH2 ARG A 58 -15.770 14.275 4.696 1.00 0.00 N ATOM 0 H ARG A 58 -11.977 10.154 7.239 1.00 0.00 H new ATOM 0 HA ARG A 58 -11.739 10.559 10.154 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -12.676 12.786 9.682 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -11.209 12.509 8.764 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -12.439 13.299 7.030 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -13.035 11.653 6.945 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -14.906 12.331 8.526 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -14.351 13.987 8.388 1.00 0.00 H new ATOM 0 HE ARG A 58 -15.880 12.483 6.418 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -13.551 15.107 6.870 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -14.018 15.932 5.380 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -16.458 13.548 4.500 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -15.653 15.054 4.048 1.00 0.00 H new ATOM 931 N GLN A 59 -14.440 9.952 8.395 1.00 0.00 N ATOM 932 CA GLN A 59 -15.830 9.521 8.491 1.00 0.00 C ATOM 933 C GLN A 59 -15.980 8.054 8.098 1.00 0.00 C ATOM 934 O GLN A 59 -16.770 7.320 8.685 1.00 0.00 O ATOM 935 CB GLN A 59 -16.720 10.390 7.599 1.00 0.00 C ATOM 936 CG GLN A 59 -18.190 10.018 7.657 1.00 0.00 C ATOM 937 CD GLN A 59 -18.830 10.390 8.980 1.00 0.00 C ATOM 938 OE1 GLN A 59 -18.470 9.859 10.029 1.00 0.00 O ATOM 939 NE2 GLN A 59 -19.790 11.308 8.934 1.00 0.00 N ATOM 0 H GLN A 59 -14.068 9.971 7.445 1.00 0.00 H new ATOM 0 HA GLN A 59 -16.143 9.633 9.529 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -16.606 11.433 7.894 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -16.375 10.310 6.568 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -18.721 10.518 6.847 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -18.297 8.946 7.494 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -20.057 11.723 8.041 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -20.260 11.598 9.792 1.00 0.00 H new ATOM 948 N ALA A 60 -15.200 7.634 7.104 1.00 0.00 N ATOM 949 CA ALA A 60 -15.240 6.255 6.634 1.00 0.00 C ATOM 950 C ALA A 60 -14.820 5.286 7.736 1.00 0.00 C ATOM 951 O ALA A 60 -14.230 5.688 8.736 1.00 0.00 O ATOM 952 CB ALA A 60 -14.350 6.084 5.414 1.00 0.00 C ATOM 0 H ALA A 60 -14.535 8.229 6.611 1.00 0.00 H new ATOM 0 HA ALA A 60 -16.268 6.025 6.354 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -14.391 5.049 5.076 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -14.697 6.741 4.616 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -13.323 6.340 5.674 1.00 0.00 H new ATOM 958 N ALA A 61 -15.140 4.011 7.546 1.00 0.00 N ATOM 959 CA ALA A 61 -14.800 2.986 8.524 1.00 0.00 C ATOM 960 C ALA A 61 -14.140 1.785 7.851 1.00 0.00 C ATOM 961 O ALA A 61 -14.670 1.322 6.820 1.00 0.00 O ATOM 962 CB ALA A 61 -16.040 2.547 9.286 1.00 0.00 C ATOM 963 OXT ALA A 61 -13.100 1.321 8.363 1.00 0.00 O ATOM 0 H ALA A 61 -15.634 3.663 6.724 1.00 0.00 H new ATOM 0 HA ALA A 61 -14.088 3.415 9.229 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -15.768 1.781 10.012 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -16.470 3.403 9.805 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -16.772 2.141 8.587 1.00 0.00 H new TER 969 ALA A 61