USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 485 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 44 SER OG : rot 23:sc= 0.369 USER MOD Set 1.2: A 84 THR OG1 : rot 180:sc=-0.000801 USER MOD Set 2.1: A 39 LYS NZ :NH3+ -159:sc= 0.0277 (180deg=0) USER MOD Set 2.2: A 42 THR OG1 : rot -87:sc= 0.545 USER MOD Single : A 25 MET CE :methyl -179:sc= -0.884 (180deg=-0.893) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -175:sc= 0.697 (180deg=0.664) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 159:sc= 0.892 (180deg=0.633) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 115:sc= -0.766! USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0273 USER MOD Single : A 49 MET CE :methyl -135:sc= -0.0522 (180deg=-2.75!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 155:sc= 0.176 (180deg=0.0523) USER MOD Single : A 61 LYS NZ :NH3+ 170:sc= 0.813 (180deg=0.742) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot -128:sc= 0.747 USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ -107:sc= 1.23 (180deg=-0.204) USER MOD Single : A 90 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ 168:sc= 0.0474 (180deg=0.0303) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 0.423 2.751 8.616 1.00 51.44 N ATOM 2 CA ALA A 22 -0.155 2.770 7.266 1.00 11.41 C ATOM 3 C ALA A 22 -1.548 2.121 7.291 1.00 53.13 C ATOM 4 O ALA A 22 -2.018 1.700 8.359 1.00 55.04 O ATOM 5 CB ALA A 22 0.789 2.065 6.284 1.00 53.34 C ATOM 0 HA ALA A 22 -0.273 3.799 6.927 1.00 11.41 H new ATOM 0 HB1 ALA A 22 0.354 2.083 5.285 1.00 53.34 H new ATOM 0 HB2 ALA A 22 1.750 2.579 6.271 1.00 53.34 H new ATOM 0 HB3 ALA A 22 0.935 1.031 6.598 1.00 53.34 H new ATOM 13 N GLU A 23 -2.206 2.053 6.120 1.00 50.44 N ATOM 14 CA GLU A 23 -3.560 1.473 5.984 1.00 15.21 C ATOM 15 C GLU A 23 -3.708 0.745 4.640 1.00 41.12 C ATOM 16 O GLU A 23 -3.035 1.091 3.666 1.00 10.13 O ATOM 17 CB GLU A 23 -4.643 2.581 6.115 1.00 51.14 C ATOM 18 CG GLU A 23 -4.519 3.726 5.081 1.00 24.44 C ATOM 19 CD GLU A 23 -5.679 4.736 5.130 1.00 5.21 C ATOM 20 OE1 GLU A 23 -6.030 5.199 6.236 1.00 61.25 O ATOM 21 OE2 GLU A 23 -6.226 5.098 4.066 1.00 73.34 O ATOM 0 H GLU A 23 -1.818 2.397 5.242 1.00 50.44 H new ATOM 0 HA GLU A 23 -3.701 0.749 6.787 1.00 15.21 H new ATOM 0 HB2 GLU A 23 -5.627 2.123 6.015 1.00 51.14 H new ATOM 0 HB3 GLU A 23 -4.590 3.006 7.117 1.00 51.14 H new ATOM 0 HG2 GLU A 23 -3.581 4.255 5.250 1.00 24.44 H new ATOM 0 HG3 GLU A 23 -4.466 3.296 4.081 1.00 24.44 H new ATOM 28 N ILE A 24 -4.605 -0.258 4.601 1.00 74.10 N ATOM 29 CA ILE A 24 -4.907 -1.026 3.378 1.00 32.15 C ATOM 30 C ILE A 24 -6.016 -0.323 2.573 1.00 35.51 C ATOM 31 O ILE A 24 -7.094 -0.026 3.101 1.00 5.11 O ATOM 32 CB ILE A 24 -5.321 -2.514 3.713 1.00 50.40 C ATOM 33 CG1 ILE A 24 -4.107 -3.300 4.295 1.00 62.11 C ATOM 34 CG2 ILE A 24 -5.914 -3.249 2.482 1.00 71.54 C ATOM 35 CD1 ILE A 24 -2.918 -3.447 3.352 1.00 23.33 C ATOM 0 H ILE A 24 -5.140 -0.559 5.415 1.00 74.10 H new ATOM 0 HA ILE A 24 -4.001 -1.067 2.774 1.00 32.15 H new ATOM 0 HB ILE A 24 -6.107 -2.471 4.467 1.00 50.40 H new ATOM 0 HG12 ILE A 24 -3.771 -2.798 5.203 1.00 62.11 H new ATOM 0 HG13 ILE A 24 -4.444 -4.295 4.587 1.00 62.11 H new ATOM 0 HG21 ILE A 24 -6.183 -4.268 2.761 1.00 71.54 H new ATOM 0 HG22 ILE A 24 -6.802 -2.721 2.136 1.00 71.54 H new ATOM 0 HG23 ILE A 24 -5.173 -3.276 1.683 1.00 71.54 H new ATOM 0 HD11 ILE A 24 -2.127 -4.008 3.849 1.00 23.33 H new ATOM 0 HD12 ILE A 24 -3.230 -3.979 2.453 1.00 23.33 H new ATOM 0 HD13 ILE A 24 -2.546 -2.460 3.079 1.00 23.33 H new ATOM 47 N MET A 25 -5.712 -0.044 1.302 1.00 51.00 N ATOM 48 CA MET A 25 -6.653 0.501 0.323 1.00 5.02 C ATOM 49 C MET A 25 -6.674 -0.417 -0.911 1.00 51.53 C ATOM 50 O MET A 25 -5.662 -1.068 -1.257 1.00 61.44 O ATOM 51 CB MET A 25 -6.265 1.956 -0.081 1.00 64.00 C ATOM 52 CG MET A 25 -6.370 2.986 1.062 1.00 33.25 C ATOM 53 SD MET A 25 -5.885 4.661 0.569 1.00 41.52 S ATOM 54 CE MET A 25 -7.064 5.033 -0.726 1.00 21.13 C ATOM 0 H MET A 25 -4.780 -0.195 0.917 1.00 51.00 H new ATOM 0 HA MET A 25 -7.648 0.542 0.767 1.00 5.02 H new ATOM 0 HB2 MET A 25 -5.243 1.954 -0.459 1.00 64.00 H new ATOM 0 HB3 MET A 25 -6.908 2.276 -0.901 1.00 64.00 H new ATOM 0 HG2 MET A 25 -7.396 3.006 1.430 1.00 33.25 H new ATOM 0 HG3 MET A 25 -5.741 2.663 1.891 1.00 33.25 H new ATOM 0 HE1 MET A 25 -6.864 6.027 -1.126 1.00 21.13 H new ATOM 0 HE2 MET A 25 -6.973 4.296 -1.524 1.00 21.13 H new ATOM 0 HE3 MET A 25 -8.074 5.003 -0.318 1.00 21.13 H new ATOM 64 N LYS A 26 -7.852 -0.482 -1.540 1.00 23.35 N ATOM 65 CA LYS A 26 -8.064 -1.202 -2.798 1.00 34.52 C ATOM 66 C LYS A 26 -7.604 -0.308 -3.965 1.00 1.04 C ATOM 67 O LYS A 26 -7.585 0.918 -3.825 1.00 42.11 O ATOM 68 CB LYS A 26 -9.559 -1.576 -2.943 1.00 71.51 C ATOM 69 CG LYS A 26 -10.161 -2.269 -1.695 1.00 45.54 C ATOM 70 CD LYS A 26 -11.670 -2.564 -1.830 1.00 33.44 C ATOM 71 CE LYS A 26 -12.282 -3.124 -0.531 1.00 13.32 C ATOM 72 NZ LYS A 26 -13.738 -3.373 -0.673 1.00 31.54 N ATOM 0 H LYS A 26 -8.695 -0.030 -1.185 1.00 23.35 H new ATOM 0 HA LYS A 26 -7.483 -2.125 -2.806 1.00 34.52 H new ATOM 0 HB2 LYS A 26 -10.130 -0.672 -3.154 1.00 71.51 H new ATOM 0 HB3 LYS A 26 -9.676 -2.235 -3.803 1.00 71.51 H new ATOM 0 HG2 LYS A 26 -9.630 -3.204 -1.515 1.00 45.54 H new ATOM 0 HG3 LYS A 26 -9.998 -1.636 -0.822 1.00 45.54 H new ATOM 0 HD2 LYS A 26 -12.192 -1.649 -2.108 1.00 33.44 H new ATOM 0 HD3 LYS A 26 -11.826 -3.278 -2.638 1.00 33.44 H new ATOM 0 HE2 LYS A 26 -11.779 -4.053 -0.262 1.00 13.32 H new ATOM 0 HE3 LYS A 26 -12.111 -2.421 0.284 1.00 13.32 H new ATOM 0 HZ1 LYS A 26 -14.115 -3.749 0.220 1.00 31.54 H new ATOM 0 HZ2 LYS A 26 -14.222 -2.482 -0.905 1.00 31.54 H new ATOM 0 HZ3 LYS A 26 -13.900 -4.063 -1.434 1.00 31.54 H new ATOM 86 N LYS A 27 -7.248 -0.921 -5.103 1.00 63.50 N ATOM 87 CA LYS A 27 -6.636 -0.202 -6.243 1.00 30.21 C ATOM 88 C LYS A 27 -7.610 0.844 -6.837 1.00 34.22 C ATOM 89 O LYS A 27 -7.254 2.018 -6.999 1.00 24.32 O ATOM 90 CB LYS A 27 -6.143 -1.229 -7.313 1.00 35.51 C ATOM 91 CG LYS A 27 -4.932 -0.771 -8.186 1.00 40.10 C ATOM 92 CD LYS A 27 -5.255 0.393 -9.153 1.00 42.32 C ATOM 93 CE LYS A 27 -4.029 0.923 -9.906 1.00 41.41 C ATOM 94 NZ LYS A 27 -4.401 2.002 -10.857 1.00 35.15 N ATOM 0 H LYS A 27 -7.372 -1.920 -5.264 1.00 63.50 H new ATOM 0 HA LYS A 27 -5.769 0.355 -5.887 1.00 30.21 H new ATOM 0 HB2 LYS A 27 -5.871 -2.153 -6.804 1.00 35.51 H new ATOM 0 HB3 LYS A 27 -6.976 -1.464 -7.975 1.00 35.51 H new ATOM 0 HG2 LYS A 27 -4.118 -0.467 -7.528 1.00 40.10 H new ATOM 0 HG3 LYS A 27 -4.573 -1.622 -8.765 1.00 40.10 H new ATOM 0 HD2 LYS A 27 -5.998 0.058 -9.876 1.00 42.32 H new ATOM 0 HD3 LYS A 27 -5.705 1.209 -8.588 1.00 42.32 H new ATOM 0 HE2 LYS A 27 -3.297 1.302 -9.192 1.00 41.41 H new ATOM 0 HE3 LYS A 27 -3.552 0.106 -10.448 1.00 41.41 H new ATOM 0 HZ1 LYS A 27 -3.566 2.280 -11.410 1.00 35.15 H new ATOM 0 HZ2 LYS A 27 -5.143 1.658 -11.499 1.00 35.15 H new ATOM 0 HZ3 LYS A 27 -4.755 2.824 -10.328 1.00 35.15 H new ATOM 108 N THR A 28 -8.842 0.405 -7.123 1.00 12.13 N ATOM 109 CA THR A 28 -9.877 1.268 -7.718 1.00 61.03 C ATOM 110 C THR A 28 -10.294 2.393 -6.737 1.00 23.04 C ATOM 111 O THR A 28 -10.493 3.540 -7.154 1.00 42.32 O ATOM 112 CB THR A 28 -11.121 0.421 -8.140 1.00 2.31 C ATOM 113 OG1 THR A 28 -10.686 -0.703 -8.930 1.00 32.14 O ATOM 114 CG2 THR A 28 -12.141 1.249 -8.950 1.00 31.01 C ATOM 0 H THR A 28 -9.151 -0.552 -6.951 1.00 12.13 H new ATOM 0 HA THR A 28 -9.456 1.735 -8.609 1.00 61.03 H new ATOM 0 HB THR A 28 -11.616 0.083 -7.230 1.00 2.31 H new ATOM 0 HG1 THR A 28 -11.464 -1.237 -9.195 1.00 32.14 H new ATOM 0 HG21 THR A 28 -12.988 0.619 -9.221 1.00 31.01 H new ATOM 0 HG22 THR A 28 -12.491 2.087 -8.347 1.00 31.01 H new ATOM 0 HG23 THR A 28 -11.666 1.627 -9.855 1.00 31.01 H new ATOM 122 N ASP A 29 -10.388 2.049 -5.435 1.00 31.53 N ATOM 123 CA ASP A 29 -10.705 3.024 -4.362 1.00 53.14 C ATOM 124 C ASP A 29 -9.565 4.035 -4.164 1.00 42.24 C ATOM 125 O ASP A 29 -9.812 5.179 -3.755 1.00 61.02 O ATOM 126 CB ASP A 29 -11.028 2.301 -3.030 1.00 3.33 C ATOM 127 CG ASP A 29 -12.359 1.535 -3.084 1.00 13.35 C ATOM 128 OD1 ASP A 29 -13.413 2.121 -2.759 1.00 72.12 O ATOM 129 OD2 ASP A 29 -12.364 0.358 -3.480 1.00 22.33 O ATOM 0 H ASP A 29 -10.248 1.097 -5.097 1.00 31.53 H new ATOM 0 HA ASP A 29 -11.591 3.576 -4.677 1.00 53.14 H new ATOM 0 HB2 ASP A 29 -10.222 1.606 -2.793 1.00 3.33 H new ATOM 0 HB3 ASP A 29 -11.066 3.033 -2.223 1.00 3.33 H new ATOM 134 N PHE A 30 -8.328 3.593 -4.448 1.00 34.40 N ATOM 135 CA PHE A 30 -7.163 4.477 -4.461 1.00 24.41 C ATOM 136 C PHE A 30 -7.298 5.509 -5.589 1.00 2.43 C ATOM 137 O PHE A 30 -7.128 6.700 -5.340 1.00 55.23 O ATOM 138 CB PHE A 30 -5.838 3.690 -4.623 1.00 31.35 C ATOM 139 CG PHE A 30 -4.633 4.607 -4.871 1.00 2.22 C ATOM 140 CD1 PHE A 30 -4.161 5.439 -3.860 1.00 33.03 C ATOM 141 CD2 PHE A 30 -4.001 4.663 -6.120 1.00 42.51 C ATOM 142 CE1 PHE A 30 -3.110 6.290 -4.083 1.00 33.01 C ATOM 143 CE2 PHE A 30 -2.938 5.519 -6.338 1.00 33.44 C ATOM 144 CZ PHE A 30 -2.497 6.335 -5.316 1.00 45.53 C ATOM 0 H PHE A 30 -8.114 2.621 -4.672 1.00 34.40 H new ATOM 0 HA PHE A 30 -7.129 4.987 -3.498 1.00 24.41 H new ATOM 0 HB2 PHE A 30 -5.660 3.097 -3.726 1.00 31.35 H new ATOM 0 HB3 PHE A 30 -5.934 2.991 -5.453 1.00 31.35 H new ATOM 0 HD1 PHE A 30 -4.629 5.414 -2.887 1.00 33.03 H new ATOM 0 HD2 PHE A 30 -4.349 4.029 -6.923 1.00 42.51 H new ATOM 0 HE1 PHE A 30 -2.760 6.930 -3.286 1.00 33.01 H new ATOM 0 HE2 PHE A 30 -2.455 5.549 -7.303 1.00 33.44 H new ATOM 0 HZ PHE A 30 -1.670 7.010 -5.483 1.00 45.53 H new ATOM 154 N ASP A 31 -7.578 5.018 -6.821 1.00 63.14 N ATOM 155 CA ASP A 31 -7.632 5.865 -8.039 1.00 22.50 C ATOM 156 C ASP A 31 -8.548 7.087 -7.863 1.00 51.13 C ATOM 157 O ASP A 31 -8.198 8.191 -8.304 1.00 32.11 O ATOM 158 CB ASP A 31 -8.053 5.043 -9.285 1.00 62.35 C ATOM 159 CG ASP A 31 -6.997 4.012 -9.712 1.00 44.02 C ATOM 160 OD1 ASP A 31 -5.802 4.375 -9.805 1.00 13.41 O ATOM 161 OD2 ASP A 31 -7.354 2.857 -9.995 1.00 22.12 O ATOM 0 H ASP A 31 -7.771 4.032 -6.998 1.00 63.14 H new ATOM 0 HA ASP A 31 -6.620 6.237 -8.199 1.00 22.50 H new ATOM 0 HB2 ASP A 31 -8.990 4.528 -9.073 1.00 62.35 H new ATOM 0 HB3 ASP A 31 -8.244 5.724 -10.115 1.00 62.35 H new ATOM 166 N LYS A 32 -9.670 6.881 -7.149 1.00 33.01 N ATOM 167 CA LYS A 32 -10.658 7.946 -6.826 1.00 13.43 C ATOM 168 C LYS A 32 -9.979 9.195 -6.212 1.00 61.04 C ATOM 169 O LYS A 32 -10.385 10.333 -6.478 1.00 52.03 O ATOM 170 CB LYS A 32 -11.705 7.402 -5.820 1.00 74.21 C ATOM 171 CG LYS A 32 -12.487 6.161 -6.313 1.00 13.10 C ATOM 172 CD LYS A 32 -13.438 5.570 -5.240 1.00 73.12 C ATOM 173 CE LYS A 32 -14.149 4.284 -5.720 1.00 24.51 C ATOM 174 NZ LYS A 32 -14.979 3.690 -4.644 1.00 54.02 N ATOM 0 H LYS A 32 -9.925 5.967 -6.774 1.00 33.01 H new ATOM 0 HA LYS A 32 -11.139 8.239 -7.759 1.00 13.43 H new ATOM 0 HB2 LYS A 32 -11.198 7.149 -4.889 1.00 74.21 H new ATOM 0 HB3 LYS A 32 -12.416 8.196 -5.591 1.00 74.21 H new ATOM 0 HG2 LYS A 32 -13.068 6.433 -7.194 1.00 13.10 H new ATOM 0 HG3 LYS A 32 -11.778 5.393 -6.623 1.00 13.10 H new ATOM 0 HD2 LYS A 32 -12.869 5.351 -4.337 1.00 73.12 H new ATOM 0 HD3 LYS A 32 -14.186 6.316 -4.972 1.00 73.12 H new ATOM 0 HE2 LYS A 32 -14.777 4.513 -6.581 1.00 24.51 H new ATOM 0 HE3 LYS A 32 -13.406 3.558 -6.051 1.00 24.51 H new ATOM 0 HZ1 LYS A 32 -15.699 3.068 -5.064 1.00 54.02 H new ATOM 0 HZ2 LYS A 32 -14.374 3.136 -4.005 1.00 54.02 H new ATOM 0 HZ3 LYS A 32 -15.447 4.448 -4.108 1.00 54.02 H new ATOM 188 N VAL A 33 -8.950 8.945 -5.373 1.00 74.10 N ATOM 189 CA VAL A 33 -8.203 9.985 -4.628 1.00 4.43 C ATOM 190 C VAL A 33 -6.689 9.916 -4.950 1.00 65.43 C ATOM 191 O VAL A 33 -5.868 10.448 -4.188 1.00 64.33 O ATOM 192 CB VAL A 33 -8.432 9.818 -3.074 1.00 72.32 C ATOM 193 CG1 VAL A 33 -9.908 10.084 -2.690 1.00 12.20 C ATOM 194 CG2 VAL A 33 -7.984 8.412 -2.594 1.00 43.24 C ATOM 0 H VAL A 33 -8.609 8.001 -5.191 1.00 74.10 H new ATOM 0 HA VAL A 33 -8.578 10.960 -4.940 1.00 4.43 H new ATOM 0 HB VAL A 33 -7.816 10.562 -2.569 1.00 72.32 H new ATOM 0 HG11 VAL A 33 -10.032 9.961 -1.614 1.00 12.20 H new ATOM 0 HG12 VAL A 33 -10.180 11.101 -2.973 1.00 12.20 H new ATOM 0 HG13 VAL A 33 -10.553 9.378 -3.213 1.00 12.20 H new ATOM 0 HG21 VAL A 33 -8.152 8.323 -1.521 1.00 43.24 H new ATOM 0 HG22 VAL A 33 -8.561 7.648 -3.116 1.00 43.24 H new ATOM 0 HG23 VAL A 33 -6.924 8.275 -2.808 1.00 43.24 H new ATOM 204 N ALA A 34 -6.339 9.293 -6.105 1.00 1.23 N ATOM 205 CA ALA A 34 -4.928 8.983 -6.473 1.00 71.23 C ATOM 206 C ALA A 34 -4.012 10.216 -6.468 1.00 21.54 C ATOM 207 O ALA A 34 -2.860 10.152 -6.015 1.00 45.32 O ATOM 208 CB ALA A 34 -4.874 8.301 -7.848 1.00 21.24 C ATOM 0 H ALA A 34 -7.019 8.993 -6.804 1.00 1.23 H new ATOM 0 HA ALA A 34 -4.553 8.308 -5.704 1.00 71.23 H new ATOM 0 HB1 ALA A 34 -3.838 8.080 -8.104 1.00 21.24 H new ATOM 0 HB2 ALA A 34 -5.446 7.373 -7.817 1.00 21.24 H new ATOM 0 HB3 ALA A 34 -5.300 8.965 -8.600 1.00 21.24 H new ATOM 214 N SER A 35 -4.554 11.338 -6.946 1.00 14.31 N ATOM 215 CA SER A 35 -3.814 12.607 -7.102 1.00 1.24 C ATOM 216 C SER A 35 -3.365 13.195 -5.744 1.00 72.15 C ATOM 217 O SER A 35 -2.444 14.018 -5.692 1.00 41.23 O ATOM 218 CB SER A 35 -4.707 13.603 -7.866 1.00 40.23 C ATOM 219 OG SER A 35 -5.149 13.047 -9.102 1.00 72.24 O ATOM 0 H SER A 35 -5.529 11.399 -7.241 1.00 14.31 H new ATOM 0 HA SER A 35 -2.901 12.413 -7.665 1.00 1.24 H new ATOM 0 HB2 SER A 35 -5.569 13.869 -7.254 1.00 40.23 H new ATOM 0 HB3 SER A 35 -4.154 14.523 -8.054 1.00 40.23 H new ATOM 0 HG SER A 35 -5.716 13.696 -9.569 1.00 72.24 H new ATOM 225 N GLU A 36 -4.004 12.744 -4.649 1.00 5.43 N ATOM 226 CA GLU A 36 -3.671 13.174 -3.276 1.00 62.12 C ATOM 227 C GLU A 36 -2.484 12.379 -2.697 1.00 0.52 C ATOM 228 O GLU A 36 -2.072 12.646 -1.564 1.00 62.04 O ATOM 229 CB GLU A 36 -4.917 12.999 -2.371 1.00 2.15 C ATOM 230 CG GLU A 36 -6.078 13.950 -2.710 1.00 30.22 C ATOM 231 CD GLU A 36 -5.743 15.432 -2.463 1.00 63.20 C ATOM 232 OE1 GLU A 36 -5.716 15.856 -1.293 1.00 23.34 O ATOM 233 OE2 GLU A 36 -5.496 16.183 -3.430 1.00 64.00 O ATOM 0 H GLU A 36 -4.768 12.069 -4.690 1.00 5.43 H new ATOM 0 HA GLU A 36 -3.375 14.223 -3.310 1.00 62.12 H new ATOM 0 HB2 GLU A 36 -5.269 11.970 -2.450 1.00 2.15 H new ATOM 0 HB3 GLU A 36 -4.624 13.156 -1.333 1.00 2.15 H new ATOM 0 HG2 GLU A 36 -6.354 13.817 -3.756 1.00 30.22 H new ATOM 0 HG3 GLU A 36 -6.948 13.677 -2.113 1.00 30.22 H new ATOM 240 N TYR A 37 -1.953 11.394 -3.460 1.00 30.25 N ATOM 241 CA TYR A 37 -0.869 10.506 -2.990 1.00 70.33 C ATOM 242 C TYR A 37 0.227 10.350 -4.059 1.00 53.43 C ATOM 243 O TYR A 37 -0.056 10.276 -5.260 1.00 53.42 O ATOM 244 CB TYR A 37 -1.439 9.118 -2.602 1.00 4.34 C ATOM 245 CG TYR A 37 -2.498 9.177 -1.486 1.00 72.34 C ATOM 246 CD1 TYR A 37 -2.121 9.412 -0.167 1.00 4.24 C ATOM 247 CD2 TYR A 37 -3.862 9.020 -1.754 1.00 10.15 C ATOM 248 CE1 TYR A 37 -3.054 9.487 0.840 1.00 14.25 C ATOM 249 CE2 TYR A 37 -4.798 9.091 -0.743 1.00 53.10 C ATOM 250 CZ TYR A 37 -4.390 9.323 0.550 1.00 10.14 C ATOM 251 OH TYR A 37 -5.316 9.391 1.560 1.00 55.50 O ATOM 0 H TYR A 37 -2.263 11.196 -4.411 1.00 30.25 H new ATOM 0 HA TYR A 37 -0.419 10.964 -2.109 1.00 70.33 H new ATOM 0 HB2 TYR A 37 -1.879 8.655 -3.485 1.00 4.34 H new ATOM 0 HB3 TYR A 37 -0.620 8.475 -2.280 1.00 4.34 H new ATOM 0 HD1 TYR A 37 -1.075 9.538 0.070 1.00 4.24 H new ATOM 0 HD2 TYR A 37 -4.187 8.840 -2.768 1.00 10.15 H new ATOM 0 HE1 TYR A 37 -2.740 9.674 1.856 1.00 14.25 H new ATOM 0 HE2 TYR A 37 -5.847 8.965 -0.966 1.00 53.10 H new ATOM 0 HH TYR A 37 -6.214 9.256 1.191 1.00 55.50 H new ATOM 261 N THR A 38 1.484 10.294 -3.588 1.00 30.10 N ATOM 262 CA THR A 38 2.681 10.134 -4.421 1.00 73.22 C ATOM 263 C THR A 38 3.305 8.760 -4.141 1.00 22.23 C ATOM 264 O THR A 38 3.426 8.354 -2.979 1.00 61.23 O ATOM 265 CB THR A 38 3.734 11.278 -4.147 1.00 5.01 C ATOM 266 OG1 THR A 38 4.906 11.080 -4.958 1.00 24.32 O ATOM 267 CG2 THR A 38 4.136 11.384 -2.661 1.00 71.13 C ATOM 0 H THR A 38 1.698 10.361 -2.593 1.00 30.10 H new ATOM 0 HA THR A 38 2.389 10.204 -5.469 1.00 73.22 H new ATOM 0 HB THR A 38 3.251 12.218 -4.414 1.00 5.01 H new ATOM 0 HG1 THR A 38 5.551 11.796 -4.781 1.00 24.32 H new ATOM 0 HG21 THR A 38 4.862 12.188 -2.537 1.00 71.13 H new ATOM 0 HG22 THR A 38 3.252 11.597 -2.059 1.00 71.13 H new ATOM 0 HG23 THR A 38 4.578 10.442 -2.336 1.00 71.13 H new ATOM 275 N LYS A 39 3.659 8.031 -5.209 1.00 13.14 N ATOM 276 CA LYS A 39 4.265 6.698 -5.095 1.00 64.43 C ATOM 277 C LYS A 39 5.723 6.818 -4.655 1.00 62.20 C ATOM 278 O LYS A 39 6.506 7.520 -5.301 1.00 42.11 O ATOM 279 CB LYS A 39 4.177 5.947 -6.443 1.00 0.44 C ATOM 280 CG LYS A 39 4.753 4.518 -6.400 1.00 24.02 C ATOM 281 CD LYS A 39 4.642 3.795 -7.755 1.00 3.53 C ATOM 282 CE LYS A 39 5.317 2.417 -7.729 1.00 73.31 C ATOM 283 NZ LYS A 39 5.192 1.702 -9.019 1.00 45.12 N ATOM 0 H LYS A 39 3.534 8.347 -6.171 1.00 13.14 H new ATOM 0 HA LYS A 39 3.715 6.131 -4.344 1.00 64.43 H new ATOM 0 HB2 LYS A 39 3.133 5.898 -6.753 1.00 0.44 H new ATOM 0 HB3 LYS A 39 4.709 6.520 -7.202 1.00 0.44 H new ATOM 0 HG2 LYS A 39 5.800 4.561 -6.100 1.00 24.02 H new ATOM 0 HG3 LYS A 39 4.227 3.941 -5.640 1.00 24.02 H new ATOM 0 HD2 LYS A 39 3.591 3.679 -8.019 1.00 3.53 H new ATOM 0 HD3 LYS A 39 5.099 4.408 -8.531 1.00 3.53 H new ATOM 0 HE2 LYS A 39 6.372 2.537 -7.484 1.00 73.31 H new ATOM 0 HE3 LYS A 39 4.873 1.813 -6.938 1.00 73.31 H new ATOM 0 HZ1 LYS A 39 5.329 0.683 -8.866 1.00 45.12 H new ATOM 0 HZ2 LYS A 39 4.246 1.868 -9.417 1.00 45.12 H new ATOM 0 HZ3 LYS A 39 5.913 2.053 -9.682 1.00 45.12 H new ATOM 297 N ILE A 40 6.075 6.142 -3.553 1.00 40.34 N ATOM 298 CA ILE A 40 7.464 6.104 -3.054 1.00 2.43 C ATOM 299 C ILE A 40 8.118 4.739 -3.338 1.00 21.22 C ATOM 300 O ILE A 40 9.325 4.576 -3.139 1.00 63.21 O ATOM 301 CB ILE A 40 7.550 6.457 -1.524 1.00 61.51 C ATOM 302 CG1 ILE A 40 6.763 5.434 -0.639 1.00 62.15 C ATOM 303 CG2 ILE A 40 7.049 7.901 -1.280 1.00 41.45 C ATOM 304 CD1 ILE A 40 6.939 5.620 0.861 1.00 61.32 C ATOM 0 H ILE A 40 5.416 5.610 -2.985 1.00 40.34 H new ATOM 0 HA ILE A 40 8.019 6.869 -3.596 1.00 2.43 H new ATOM 0 HB ILE A 40 8.597 6.392 -1.227 1.00 61.51 H new ATOM 0 HG12 ILE A 40 5.702 5.509 -0.878 1.00 62.15 H new ATOM 0 HG13 ILE A 40 7.080 4.426 -0.905 1.00 62.15 H new ATOM 0 HG21 ILE A 40 7.113 8.134 -0.217 1.00 41.45 H new ATOM 0 HG22 ILE A 40 7.667 8.601 -1.843 1.00 41.45 H new ATOM 0 HG23 ILE A 40 6.013 7.987 -1.608 1.00 41.45 H new ATOM 0 HD11 ILE A 40 6.357 4.867 1.392 1.00 61.32 H new ATOM 0 HD12 ILE A 40 7.992 5.513 1.120 1.00 61.32 H new ATOM 0 HD13 ILE A 40 6.594 6.613 1.147 1.00 61.32 H new ATOM 316 N GLY A 41 7.306 3.765 -3.797 1.00 74.30 N ATOM 317 CA GLY A 41 7.816 2.461 -4.212 1.00 51.14 C ATOM 318 C GLY A 41 6.741 1.396 -4.325 1.00 14.53 C ATOM 319 O GLY A 41 5.539 1.677 -4.171 1.00 74.33 O ATOM 0 H GLY A 41 6.295 3.866 -3.886 1.00 74.30 H new ATOM 0 HA2 GLY A 41 8.315 2.565 -5.175 1.00 51.14 H new ATOM 0 HA3 GLY A 41 8.569 2.131 -3.497 1.00 51.14 H new ATOM 323 N THR A 42 7.183 0.171 -4.632 1.00 3.13 N ATOM 324 CA THR A 42 6.339 -1.027 -4.624 1.00 71.23 C ATOM 325 C THR A 42 7.015 -2.086 -3.734 1.00 41.33 C ATOM 326 O THR A 42 8.221 -2.328 -3.856 1.00 41.04 O ATOM 327 CB THR A 42 6.142 -1.610 -6.071 1.00 72.10 C ATOM 328 OG1 THR A 42 5.776 -0.562 -6.972 1.00 41.25 O ATOM 329 CG2 THR A 42 5.056 -2.707 -6.111 1.00 12.12 C ATOM 0 H THR A 42 8.150 -0.017 -4.896 1.00 3.13 H new ATOM 0 HA THR A 42 5.355 -0.760 -4.239 1.00 71.23 H new ATOM 0 HB THR A 42 7.090 -2.057 -6.371 1.00 72.10 H new ATOM 0 HG1 THR A 42 4.804 -0.440 -6.954 1.00 41.25 H new ATOM 0 HG21 THR A 42 4.954 -3.081 -7.130 1.00 12.12 H new ATOM 0 HG22 THR A 42 5.342 -3.526 -5.451 1.00 12.12 H new ATOM 0 HG23 THR A 42 4.105 -2.290 -5.781 1.00 12.12 H new ATOM 337 N ILE A 43 6.240 -2.707 -2.841 1.00 71.52 N ATOM 338 CA ILE A 43 6.712 -3.809 -1.980 1.00 21.12 C ATOM 339 C ILE A 43 5.982 -5.105 -2.367 1.00 35.35 C ATOM 340 O ILE A 43 4.814 -5.073 -2.761 1.00 43.13 O ATOM 341 CB ILE A 43 6.525 -3.488 -0.446 1.00 44.21 C ATOM 342 CG1 ILE A 43 5.037 -3.165 -0.107 1.00 61.44 C ATOM 343 CG2 ILE A 43 7.456 -2.324 -0.023 1.00 4.44 C ATOM 344 CD1 ILE A 43 4.764 -2.890 1.357 1.00 73.34 C ATOM 0 H ILE A 43 5.261 -2.463 -2.690 1.00 71.52 H new ATOM 0 HA ILE A 43 7.783 -3.934 -2.140 1.00 21.12 H new ATOM 0 HB ILE A 43 6.801 -4.377 0.121 1.00 44.21 H new ATOM 0 HG12 ILE A 43 4.727 -2.297 -0.689 1.00 61.44 H new ATOM 0 HG13 ILE A 43 4.416 -4.002 -0.427 1.00 61.44 H new ATOM 0 HG21 ILE A 43 7.316 -2.113 1.037 1.00 4.44 H new ATOM 0 HG22 ILE A 43 8.494 -2.604 -0.204 1.00 4.44 H new ATOM 0 HG23 ILE A 43 7.214 -1.435 -0.605 1.00 4.44 H new ATOM 0 HD11 ILE A 43 3.704 -2.676 1.496 1.00 73.34 H new ATOM 0 HD12 ILE A 43 5.038 -3.764 1.949 1.00 73.34 H new ATOM 0 HD13 ILE A 43 5.353 -2.032 1.682 1.00 73.34 H new ATOM 356 N SER A 44 6.690 -6.236 -2.262 1.00 62.12 N ATOM 357 CA SER A 44 6.182 -7.560 -2.664 1.00 62.44 C ATOM 358 C SER A 44 6.477 -8.574 -1.557 1.00 24.13 C ATOM 359 O SER A 44 7.549 -8.533 -0.942 1.00 61.32 O ATOM 360 CB SER A 44 6.835 -8.001 -3.996 1.00 73.15 C ATOM 361 OG SER A 44 6.268 -9.214 -4.498 1.00 0.43 O ATOM 0 H SER A 44 7.640 -6.262 -1.893 1.00 62.12 H new ATOM 0 HA SER A 44 5.104 -7.504 -2.816 1.00 62.44 H new ATOM 0 HB2 SER A 44 6.714 -7.211 -4.737 1.00 73.15 H new ATOM 0 HB3 SER A 44 7.906 -8.137 -3.847 1.00 73.15 H new ATOM 0 HG SER A 44 5.368 -9.332 -4.129 1.00 0.43 H new ATOM 367 N THR A 45 5.513 -9.467 -1.301 1.00 45.32 N ATOM 368 CA THR A 45 5.618 -10.489 -0.257 1.00 65.13 C ATOM 369 C THR A 45 6.509 -11.664 -0.721 1.00 11.32 C ATOM 370 O THR A 45 6.834 -11.789 -1.910 1.00 40.02 O ATOM 371 CB THR A 45 4.205 -11.020 0.156 1.00 71.44 C ATOM 372 OG1 THR A 45 3.583 -11.671 -0.956 1.00 22.14 O ATOM 373 CG2 THR A 45 3.285 -9.893 0.671 1.00 52.41 C ATOM 0 H THR A 45 4.634 -9.499 -1.817 1.00 45.32 H new ATOM 0 HA THR A 45 6.080 -10.023 0.613 1.00 65.13 H new ATOM 0 HB THR A 45 4.352 -11.728 0.971 1.00 71.44 H new ATOM 0 HG1 THR A 45 3.471 -12.624 -0.756 1.00 22.14 H new ATOM 0 HG21 THR A 45 2.316 -10.311 0.945 1.00 52.41 H new ATOM 0 HG22 THR A 45 3.738 -9.424 1.544 1.00 52.41 H new ATOM 0 HG23 THR A 45 3.150 -9.147 -0.112 1.00 52.41 H new ATOM 381 N THR A 46 6.879 -12.513 0.243 1.00 4.32 N ATOM 382 CA THR A 46 7.733 -13.696 0.036 1.00 42.35 C ATOM 383 C THR A 46 7.049 -14.776 -0.846 1.00 2.04 C ATOM 384 O THR A 46 7.735 -15.620 -1.442 1.00 0.40 O ATOM 385 CB THR A 46 8.127 -14.293 1.431 1.00 5.14 C ATOM 386 OG1 THR A 46 6.946 -14.405 2.246 1.00 65.43 O ATOM 387 CG2 THR A 46 9.160 -13.415 2.159 1.00 34.53 C ATOM 0 H THR A 46 6.588 -12.397 1.214 1.00 4.32 H new ATOM 0 HA THR A 46 8.626 -13.378 -0.502 1.00 42.35 H new ATOM 0 HB THR A 46 8.576 -15.272 1.263 1.00 5.14 H new ATOM 0 HG1 THR A 46 7.186 -14.779 3.119 1.00 65.43 H new ATOM 0 HG21 THR A 46 9.406 -13.864 3.121 1.00 34.53 H new ATOM 0 HG22 THR A 46 10.063 -13.338 1.553 1.00 34.53 H new ATOM 0 HG23 THR A 46 8.744 -12.420 2.319 1.00 34.53 H new ATOM 395 N GLY A 47 5.703 -14.731 -0.925 1.00 21.31 N ATOM 396 CA GLY A 47 4.924 -15.640 -1.776 1.00 35.03 C ATOM 397 C GLY A 47 3.424 -15.476 -1.573 1.00 5.13 C ATOM 398 O GLY A 47 2.982 -14.492 -0.969 1.00 31.21 O ATOM 0 H GLY A 47 5.133 -14.066 -0.402 1.00 21.31 H new ATOM 0 HA2 GLY A 47 5.169 -15.455 -2.822 1.00 35.03 H new ATOM 0 HA3 GLY A 47 5.208 -16.670 -1.559 1.00 35.03 H new ATOM 402 N GLU A 48 2.643 -16.440 -2.098 1.00 62.20 N ATOM 403 CA GLU A 48 1.174 -16.463 -1.953 1.00 64.02 C ATOM 404 C GLU A 48 0.774 -16.811 -0.504 1.00 2.40 C ATOM 405 O GLU A 48 0.590 -17.981 -0.148 1.00 23.32 O ATOM 406 CB GLU A 48 0.478 -17.413 -2.996 1.00 34.42 C ATOM 407 CG GLU A 48 0.931 -18.900 -3.043 1.00 31.55 C ATOM 408 CD GLU A 48 2.330 -19.108 -3.646 1.00 53.24 C ATOM 409 OE1 GLU A 48 2.478 -18.986 -4.882 1.00 24.04 O ATOM 410 OE2 GLU A 48 3.295 -19.363 -2.884 1.00 3.55 O ATOM 0 H GLU A 48 3.013 -17.225 -2.635 1.00 62.20 H new ATOM 0 HA GLU A 48 0.812 -15.459 -2.173 1.00 64.02 H new ATOM 0 HB2 GLU A 48 -0.594 -17.396 -2.800 1.00 34.42 H new ATOM 0 HB3 GLU A 48 0.627 -16.987 -3.988 1.00 34.42 H new ATOM 0 HG2 GLU A 48 0.919 -19.305 -2.031 1.00 31.55 H new ATOM 0 HG3 GLU A 48 0.207 -19.472 -3.624 1.00 31.55 H new ATOM 417 N MET A 49 0.708 -15.773 0.340 1.00 1.23 N ATOM 418 CA MET A 49 0.307 -15.908 1.750 1.00 23.55 C ATOM 419 C MET A 49 -1.205 -15.631 1.902 1.00 51.22 C ATOM 420 O MET A 49 -1.859 -15.171 0.952 1.00 71.30 O ATOM 421 CB MET A 49 1.146 -14.946 2.647 1.00 61.10 C ATOM 422 CG MET A 49 2.672 -15.178 2.586 1.00 64.22 C ATOM 423 SD MET A 49 3.609 -14.250 3.833 1.00 63.24 S ATOM 424 CE MET A 49 3.188 -12.556 3.442 1.00 23.21 C ATOM 0 H MET A 49 0.931 -14.816 0.067 1.00 1.23 H new ATOM 0 HA MET A 49 0.501 -16.929 2.077 1.00 23.55 H new ATOM 0 HB2 MET A 49 0.936 -13.918 2.351 1.00 61.10 H new ATOM 0 HB3 MET A 49 0.816 -15.054 3.680 1.00 61.10 H new ATOM 0 HG2 MET A 49 2.873 -16.242 2.712 1.00 64.22 H new ATOM 0 HG3 MET A 49 3.032 -14.901 1.595 1.00 64.22 H new ATOM 0 HE1 MET A 49 4.090 -11.945 3.455 1.00 23.21 H new ATOM 0 HE2 MET A 49 2.735 -12.513 2.452 1.00 23.21 H new ATOM 0 HE3 MET A 49 2.482 -12.177 4.181 1.00 23.21 H new ATOM 434 N SER A 50 -1.746 -15.944 3.100 1.00 14.24 N ATOM 435 CA SER A 50 -3.142 -15.621 3.480 1.00 23.42 C ATOM 436 C SER A 50 -3.385 -14.106 3.321 1.00 40.43 C ATOM 437 O SER A 50 -2.470 -13.331 3.601 1.00 24.11 O ATOM 438 CB SER A 50 -3.399 -16.056 4.938 1.00 22.25 C ATOM 439 OG SER A 50 -3.100 -17.430 5.115 1.00 45.42 O ATOM 0 H SER A 50 -1.227 -16.428 3.833 1.00 14.24 H new ATOM 0 HA SER A 50 -3.830 -16.158 2.828 1.00 23.42 H new ATOM 0 HB2 SER A 50 -2.789 -15.457 5.614 1.00 22.25 H new ATOM 0 HB3 SER A 50 -4.441 -15.870 5.199 1.00 22.25 H new ATOM 0 HG SER A 50 -3.268 -17.684 6.046 1.00 45.42 H new ATOM 445 N PRO A 51 -4.614 -13.652 2.911 1.00 12.11 N ATOM 446 CA PRO A 51 -4.842 -12.242 2.511 1.00 30.24 C ATOM 447 C PRO A 51 -4.601 -11.255 3.672 1.00 14.51 C ATOM 448 O PRO A 51 -3.952 -10.233 3.477 1.00 60.04 O ATOM 449 CB PRO A 51 -6.311 -12.235 2.017 1.00 61.15 C ATOM 450 CG PRO A 51 -6.951 -13.398 2.708 1.00 44.03 C ATOM 451 CD PRO A 51 -5.872 -14.448 2.837 1.00 61.41 C ATOM 0 HA PRO A 51 -4.145 -11.907 1.743 1.00 30.24 H new ATOM 0 HB2 PRO A 51 -6.810 -11.300 2.272 1.00 61.15 H new ATOM 0 HB3 PRO A 51 -6.365 -12.340 0.933 1.00 61.15 H new ATOM 0 HG2 PRO A 51 -7.333 -13.109 3.687 1.00 44.03 H new ATOM 0 HG3 PRO A 51 -7.797 -13.776 2.134 1.00 44.03 H new ATOM 0 HD2 PRO A 51 -6.012 -15.059 3.728 1.00 61.41 H new ATOM 0 HD3 PRO A 51 -5.868 -15.125 1.983 1.00 61.41 H new ATOM 459 N LEU A 52 -5.070 -11.604 4.886 1.00 64.40 N ATOM 460 CA LEU A 52 -4.885 -10.761 6.093 1.00 71.04 C ATOM 461 C LEU A 52 -3.403 -10.741 6.519 1.00 14.33 C ATOM 462 O LEU A 52 -2.887 -9.703 6.937 1.00 74.14 O ATOM 463 CB LEU A 52 -5.763 -11.249 7.286 1.00 42.10 C ATOM 464 CG LEU A 52 -7.319 -11.172 7.135 1.00 52.24 C ATOM 465 CD1 LEU A 52 -7.783 -9.765 6.713 1.00 5.05 C ATOM 466 CD2 LEU A 52 -7.863 -12.255 6.184 1.00 74.22 C ATOM 0 H LEU A 52 -5.583 -12.468 5.061 1.00 64.40 H new ATOM 0 HA LEU A 52 -5.203 -9.752 5.828 1.00 71.04 H new ATOM 0 HB2 LEU A 52 -5.499 -12.286 7.492 1.00 42.10 H new ATOM 0 HB3 LEU A 52 -5.484 -10.668 8.165 1.00 42.10 H new ATOM 0 HG LEU A 52 -7.740 -11.372 8.120 1.00 52.24 H new ATOM 0 HD11 LEU A 52 -8.869 -9.753 6.619 1.00 5.05 H new ATOM 0 HD12 LEU A 52 -7.476 -9.039 7.466 1.00 5.05 H new ATOM 0 HD13 LEU A 52 -7.333 -9.506 5.755 1.00 5.05 H new ATOM 0 HD21 LEU A 52 -8.947 -12.163 6.110 1.00 74.22 H new ATOM 0 HD22 LEU A 52 -7.420 -12.128 5.196 1.00 74.22 H new ATOM 0 HD23 LEU A 52 -7.608 -13.241 6.572 1.00 74.22 H new ATOM 478 N ASP A 53 -2.738 -11.902 6.395 1.00 71.42 N ATOM 479 CA ASP A 53 -1.307 -12.059 6.734 1.00 12.12 C ATOM 480 C ASP A 53 -0.414 -11.242 5.781 1.00 22.13 C ATOM 481 O ASP A 53 0.590 -10.661 6.201 1.00 61.04 O ATOM 482 CB ASP A 53 -0.938 -13.563 6.687 1.00 52.11 C ATOM 483 CG ASP A 53 0.551 -13.848 6.950 1.00 22.31 C ATOM 484 OD1 ASP A 53 1.050 -13.506 8.051 1.00 14.34 O ATOM 485 OD2 ASP A 53 1.225 -14.424 6.078 1.00 3.51 O ATOM 0 H ASP A 53 -3.174 -12.760 6.057 1.00 71.42 H new ATOM 0 HA ASP A 53 -1.135 -11.676 7.740 1.00 12.12 H new ATOM 0 HB2 ASP A 53 -1.536 -14.097 7.425 1.00 52.11 H new ATOM 0 HB3 ASP A 53 -1.207 -13.963 5.709 1.00 52.11 H new ATOM 490 N ALA A 54 -0.819 -11.197 4.504 1.00 14.42 N ATOM 491 CA ALA A 54 -0.138 -10.409 3.473 1.00 21.45 C ATOM 492 C ALA A 54 -0.310 -8.915 3.779 1.00 63.11 C ATOM 493 O ALA A 54 0.670 -8.173 3.820 1.00 35.21 O ATOM 494 CB ALA A 54 -0.681 -10.766 2.073 1.00 3.44 C ATOM 0 H ALA A 54 -1.631 -11.709 4.158 1.00 14.42 H new ATOM 0 HA ALA A 54 0.926 -10.643 3.478 1.00 21.45 H new ATOM 0 HB1 ALA A 54 -0.164 -10.171 1.320 1.00 3.44 H new ATOM 0 HB2 ALA A 54 -0.514 -11.825 1.877 1.00 3.44 H new ATOM 0 HB3 ALA A 54 -1.749 -10.554 2.032 1.00 3.44 H new ATOM 500 N ARG A 55 -1.575 -8.526 4.072 1.00 44.34 N ATOM 501 CA ARG A 55 -1.965 -7.138 4.397 1.00 11.52 C ATOM 502 C ARG A 55 -1.088 -6.556 5.505 1.00 71.11 C ATOM 503 O ARG A 55 -0.414 -5.572 5.276 1.00 42.44 O ATOM 504 CB ARG A 55 -3.440 -7.056 4.852 1.00 23.34 C ATOM 505 CG ARG A 55 -4.495 -7.235 3.745 1.00 31.31 C ATOM 506 CD ARG A 55 -5.908 -7.232 4.336 1.00 12.33 C ATOM 507 NE ARG A 55 -6.965 -7.370 3.331 1.00 10.52 N ATOM 508 CZ ARG A 55 -8.084 -6.631 3.304 1.00 64.12 C ATOM 509 NH1 ARG A 55 -8.305 -5.702 4.223 1.00 41.14 N ATOM 510 NH2 ARG A 55 -8.998 -6.871 2.390 1.00 74.23 N ATOM 0 H ARG A 55 -2.360 -9.177 4.089 1.00 44.34 H new ATOM 0 HA ARG A 55 -1.832 -6.560 3.483 1.00 11.52 H new ATOM 0 HB2 ARG A 55 -3.608 -7.817 5.614 1.00 23.34 H new ATOM 0 HB3 ARG A 55 -3.600 -6.088 5.327 1.00 23.34 H new ATOM 0 HG2 ARG A 55 -4.400 -6.433 3.013 1.00 31.31 H new ATOM 0 HG3 ARG A 55 -4.319 -8.172 3.216 1.00 31.31 H new ATOM 0 HD2 ARG A 55 -5.994 -8.047 5.055 1.00 12.33 H new ATOM 0 HD3 ARG A 55 -6.061 -6.304 4.886 1.00 12.33 H new ATOM 0 HE ARG A 55 -6.842 -8.075 2.604 1.00 10.52 H new ATOM 0 HH11 ARG A 55 -7.620 -5.542 4.962 1.00 41.14 H new ATOM 0 HH12 ARG A 55 -9.160 -5.147 4.191 1.00 41.14 H new ATOM 0 HH21 ARG A 55 -8.854 -7.615 1.708 1.00 74.23 H new ATOM 0 HH22 ARG A 55 -9.851 -6.313 2.363 1.00 74.23 H new ATOM 524 N GLU A 56 -1.085 -7.208 6.681 1.00 31.43 N ATOM 525 CA GLU A 56 -0.380 -6.708 7.880 1.00 22.33 C ATOM 526 C GLU A 56 1.140 -6.623 7.659 1.00 62.32 C ATOM 527 O GLU A 56 1.796 -5.757 8.235 1.00 71.03 O ATOM 528 CB GLU A 56 -0.688 -7.600 9.104 1.00 65.23 C ATOM 529 CG GLU A 56 -2.171 -7.609 9.519 1.00 0.34 C ATOM 530 CD GLU A 56 -2.443 -8.451 10.775 1.00 32.35 C ATOM 531 OE1 GLU A 56 -2.621 -9.677 10.650 1.00 64.14 O ATOM 532 OE2 GLU A 56 -2.460 -7.894 11.898 1.00 42.11 O ATOM 0 H GLU A 56 -1.569 -8.094 6.829 1.00 31.43 H new ATOM 0 HA GLU A 56 -0.746 -5.699 8.071 1.00 22.33 H new ATOM 0 HB2 GLU A 56 -0.378 -8.621 8.883 1.00 65.23 H new ATOM 0 HB3 GLU A 56 -0.088 -7.260 9.948 1.00 65.23 H new ATOM 0 HG2 GLU A 56 -2.498 -6.585 9.698 1.00 0.34 H new ATOM 0 HG3 GLU A 56 -2.770 -7.995 8.694 1.00 0.34 H new ATOM 539 N ASP A 57 1.681 -7.522 6.824 1.00 15.35 N ATOM 540 CA ASP A 57 3.113 -7.524 6.460 1.00 63.21 C ATOM 541 C ASP A 57 3.445 -6.298 5.573 1.00 23.12 C ATOM 542 O ASP A 57 4.470 -5.624 5.761 1.00 2.44 O ATOM 543 CB ASP A 57 3.454 -8.847 5.736 1.00 4.54 C ATOM 544 CG ASP A 57 4.899 -8.898 5.212 1.00 74.32 C ATOM 545 OD1 ASP A 57 5.841 -9.098 6.025 1.00 43.20 O ATOM 546 OD2 ASP A 57 5.101 -8.745 3.986 1.00 42.43 O ATOM 0 H ASP A 57 1.144 -8.267 6.381 1.00 15.35 H new ATOM 0 HA ASP A 57 3.720 -7.453 7.363 1.00 63.21 H new ATOM 0 HB2 ASP A 57 3.293 -9.680 6.421 1.00 4.54 H new ATOM 0 HB3 ASP A 57 2.767 -8.984 4.901 1.00 4.54 H new ATOM 551 N LEU A 58 2.544 -6.028 4.617 1.00 23.10 N ATOM 552 CA LEU A 58 2.649 -4.887 3.688 1.00 11.23 C ATOM 553 C LEU A 58 2.478 -3.542 4.438 1.00 31.23 C ATOM 554 O LEU A 58 3.212 -2.593 4.170 1.00 63.33 O ATOM 555 CB LEU A 58 1.611 -5.053 2.544 1.00 54.43 C ATOM 556 CG LEU A 58 1.834 -6.307 1.625 1.00 43.14 C ATOM 557 CD1 LEU A 58 0.607 -6.595 0.741 1.00 43.32 C ATOM 558 CD2 LEU A 58 3.109 -6.170 0.760 1.00 30.11 C ATOM 0 H LEU A 58 1.713 -6.599 4.463 1.00 23.10 H new ATOM 0 HA LEU A 58 3.645 -4.873 3.245 1.00 11.23 H new ATOM 0 HB2 LEU A 58 0.615 -5.115 2.983 1.00 54.43 H new ATOM 0 HB3 LEU A 58 1.630 -4.158 1.923 1.00 54.43 H new ATOM 0 HG LEU A 58 1.974 -7.158 2.292 1.00 43.14 H new ATOM 0 HD11 LEU A 58 0.803 -7.470 0.121 1.00 43.32 H new ATOM 0 HD12 LEU A 58 -0.260 -6.785 1.373 1.00 43.32 H new ATOM 0 HD13 LEU A 58 0.409 -5.734 0.102 1.00 43.32 H new ATOM 0 HD21 LEU A 58 3.225 -7.059 0.140 1.00 30.11 H new ATOM 0 HD22 LEU A 58 3.023 -5.291 0.122 1.00 30.11 H new ATOM 0 HD23 LEU A 58 3.979 -6.064 1.408 1.00 30.11 H new ATOM 570 N ILE A 59 1.511 -3.487 5.381 1.00 51.12 N ATOM 571 CA ILE A 59 1.325 -2.343 6.309 1.00 31.21 C ATOM 572 C ILE A 59 2.603 -2.108 7.133 1.00 23.24 C ATOM 573 O ILE A 59 3.074 -0.978 7.236 1.00 33.05 O ATOM 574 CB ILE A 59 0.120 -2.570 7.307 1.00 50.02 C ATOM 575 CG1 ILE A 59 -1.221 -2.772 6.551 1.00 43.40 C ATOM 576 CG2 ILE A 59 -0.012 -1.398 8.310 1.00 13.51 C ATOM 577 CD1 ILE A 59 -2.409 -3.131 7.443 1.00 64.14 C ATOM 0 H ILE A 59 0.834 -4.237 5.522 1.00 51.12 H new ATOM 0 HA ILE A 59 1.104 -1.473 5.690 1.00 31.21 H new ATOM 0 HB ILE A 59 0.341 -3.481 7.863 1.00 50.02 H new ATOM 0 HG12 ILE A 59 -1.456 -1.858 6.006 1.00 43.40 H new ATOM 0 HG13 ILE A 59 -1.089 -3.560 5.810 1.00 43.40 H new ATOM 0 HG21 ILE A 59 -0.850 -1.586 8.981 1.00 13.51 H new ATOM 0 HG22 ILE A 59 0.906 -1.311 8.891 1.00 13.51 H new ATOM 0 HG23 ILE A 59 -0.185 -0.470 7.765 1.00 13.51 H new ATOM 0 HD11 ILE A 59 -3.301 -3.253 6.829 1.00 64.14 H new ATOM 0 HD12 ILE A 59 -2.201 -4.063 7.969 1.00 64.14 H new ATOM 0 HD13 ILE A 59 -2.573 -2.334 8.168 1.00 64.14 H new ATOM 589 N LYS A 60 3.134 -3.209 7.705 1.00 41.24 N ATOM 590 CA LYS A 60 4.364 -3.215 8.531 1.00 20.11 C ATOM 591 C LYS A 60 5.507 -2.499 7.801 1.00 14.42 C ATOM 592 O LYS A 60 6.022 -1.475 8.275 1.00 73.34 O ATOM 593 CB LYS A 60 4.777 -4.686 8.817 1.00 1.51 C ATOM 594 CG LYS A 60 6.139 -4.889 9.543 1.00 12.43 C ATOM 595 CD LYS A 60 6.800 -6.254 9.210 1.00 14.13 C ATOM 596 CE LYS A 60 5.913 -7.462 9.562 1.00 10.10 C ATOM 597 NZ LYS A 60 6.531 -8.739 9.139 1.00 33.31 N ATOM 0 H LYS A 60 2.715 -4.134 7.606 1.00 41.24 H new ATOM 0 HA LYS A 60 4.165 -2.692 9.466 1.00 20.11 H new ATOM 0 HB2 LYS A 60 3.996 -5.150 9.419 1.00 1.51 H new ATOM 0 HB3 LYS A 60 4.811 -5.223 7.869 1.00 1.51 H new ATOM 0 HG2 LYS A 60 6.818 -4.084 9.263 1.00 12.43 H new ATOM 0 HG3 LYS A 60 5.986 -4.818 10.620 1.00 12.43 H new ATOM 0 HD2 LYS A 60 7.038 -6.285 8.147 1.00 14.13 H new ATOM 0 HD3 LYS A 60 7.743 -6.335 9.751 1.00 14.13 H new ATOM 0 HE2 LYS A 60 5.736 -7.482 10.637 1.00 10.10 H new ATOM 0 HE3 LYS A 60 4.941 -7.352 9.081 1.00 10.10 H new ATOM 0 HZ1 LYS A 60 6.164 -9.514 9.728 1.00 33.31 H new ATOM 0 HZ2 LYS A 60 6.300 -8.923 8.142 1.00 33.31 H new ATOM 0 HZ3 LYS A 60 7.563 -8.679 9.250 1.00 33.31 H new ATOM 611 N LYS A 61 5.832 -3.024 6.611 1.00 41.55 N ATOM 612 CA LYS A 61 6.934 -2.524 5.782 1.00 42.42 C ATOM 613 C LYS A 61 6.655 -1.105 5.299 1.00 64.33 C ATOM 614 O LYS A 61 7.568 -0.298 5.244 1.00 42.24 O ATOM 615 CB LYS A 61 7.177 -3.503 4.612 1.00 33.30 C ATOM 616 CG LYS A 61 7.695 -4.878 5.084 1.00 21.23 C ATOM 617 CD LYS A 61 7.666 -5.948 3.987 1.00 53.43 C ATOM 618 CE LYS A 61 8.284 -7.270 4.462 1.00 4.11 C ATOM 619 NZ LYS A 61 7.973 -8.376 3.537 1.00 2.44 N ATOM 0 H LYS A 61 5.334 -3.812 6.196 1.00 41.55 H new ATOM 0 HA LYS A 61 7.845 -2.473 6.379 1.00 42.42 H new ATOM 0 HB2 LYS A 61 6.248 -3.640 4.059 1.00 33.30 H new ATOM 0 HB3 LYS A 61 7.898 -3.065 3.921 1.00 33.30 H new ATOM 0 HG2 LYS A 61 8.717 -4.768 5.447 1.00 21.23 H new ATOM 0 HG3 LYS A 61 7.092 -5.216 5.927 1.00 21.23 H new ATOM 0 HD2 LYS A 61 6.636 -6.120 3.675 1.00 53.43 H new ATOM 0 HD3 LYS A 61 8.208 -5.587 3.113 1.00 53.43 H new ATOM 0 HE2 LYS A 61 9.365 -7.158 4.546 1.00 4.11 H new ATOM 0 HE3 LYS A 61 7.910 -7.511 5.457 1.00 4.11 H new ATOM 0 HZ1 LYS A 61 8.539 -9.211 3.791 1.00 2.44 H new ATOM 0 HZ2 LYS A 61 6.962 -8.610 3.604 1.00 2.44 H new ATOM 0 HZ3 LYS A 61 8.198 -8.088 2.563 1.00 2.44 H new ATOM 633 N ALA A 62 5.385 -0.794 5.017 1.00 54.15 N ATOM 634 CA ALA A 62 4.976 0.569 4.646 1.00 73.30 C ATOM 635 C ALA A 62 5.318 1.575 5.764 1.00 21.24 C ATOM 636 O ALA A 62 5.853 2.636 5.487 1.00 4.43 O ATOM 637 CB ALA A 62 3.487 0.612 4.334 1.00 50.21 C ATOM 0 H ALA A 62 4.620 -1.468 5.038 1.00 54.15 H new ATOM 0 HA ALA A 62 5.530 0.854 3.752 1.00 73.30 H new ATOM 0 HB1 ALA A 62 3.202 1.628 4.061 1.00 50.21 H new ATOM 0 HB2 ALA A 62 3.269 -0.061 3.505 1.00 50.21 H new ATOM 0 HB3 ALA A 62 2.922 0.300 5.212 1.00 50.21 H new ATOM 643 N ASP A 63 5.035 1.195 7.033 1.00 11.32 N ATOM 644 CA ASP A 63 5.372 2.020 8.214 1.00 74.33 C ATOM 645 C ASP A 63 6.893 2.174 8.334 1.00 55.43 C ATOM 646 O ASP A 63 7.381 3.278 8.589 1.00 73.42 O ATOM 647 CB ASP A 63 4.768 1.434 9.530 1.00 32.23 C ATOM 648 CG ASP A 63 3.253 1.668 9.649 1.00 72.12 C ATOM 649 OD1 ASP A 63 2.842 2.781 10.045 1.00 33.54 O ATOM 650 OD2 ASP A 63 2.460 0.763 9.340 1.00 74.13 O ATOM 0 H ASP A 63 4.571 0.316 7.264 1.00 11.32 H new ATOM 0 HA ASP A 63 4.926 3.004 8.069 1.00 74.33 H new ATOM 0 HB2 ASP A 63 4.970 0.364 9.571 1.00 32.23 H new ATOM 0 HB3 ASP A 63 5.269 1.886 10.386 1.00 32.23 H new ATOM 655 N GLU A 64 7.639 1.072 8.096 1.00 72.45 N ATOM 656 CA GLU A 64 9.123 1.097 8.110 1.00 5.02 C ATOM 657 C GLU A 64 9.668 2.087 7.042 1.00 24.04 C ATOM 658 O GLU A 64 10.657 2.791 7.286 1.00 54.14 O ATOM 659 CB GLU A 64 9.702 -0.325 7.870 1.00 51.53 C ATOM 660 CG GLU A 64 9.146 -1.433 8.790 1.00 24.22 C ATOM 661 CD GLU A 64 9.400 -1.186 10.283 1.00 12.33 C ATOM 662 OE1 GLU A 64 8.575 -0.523 10.946 1.00 24.44 O ATOM 663 OE2 GLU A 64 10.431 -1.657 10.805 1.00 53.32 O ATOM 0 H GLU A 64 7.241 0.155 7.892 1.00 72.45 H new ATOM 0 HA GLU A 64 9.443 1.439 9.094 1.00 5.02 H new ATOM 0 HB2 GLU A 64 9.510 -0.606 6.835 1.00 51.53 H new ATOM 0 HB3 GLU A 64 10.784 -0.283 7.994 1.00 51.53 H new ATOM 0 HG2 GLU A 64 8.073 -1.525 8.624 1.00 24.22 H new ATOM 0 HG3 GLU A 64 9.595 -2.385 8.508 1.00 24.22 H new ATOM 670 N LYS A 65 8.993 2.137 5.876 1.00 74.21 N ATOM 671 CA LYS A 65 9.329 3.072 4.774 1.00 73.31 C ATOM 672 C LYS A 65 8.609 4.436 4.944 1.00 3.22 C ATOM 673 O LYS A 65 8.766 5.326 4.099 1.00 2.00 O ATOM 674 CB LYS A 65 8.980 2.452 3.376 1.00 14.02 C ATOM 675 CG LYS A 65 9.997 1.415 2.817 1.00 65.13 C ATOM 676 CD LYS A 65 10.027 0.076 3.592 1.00 34.24 C ATOM 677 CE LYS A 65 10.994 -0.955 2.987 1.00 22.32 C ATOM 678 NZ LYS A 65 12.411 -0.525 3.079 1.00 40.32 N ATOM 0 H LYS A 65 8.199 1.532 5.668 1.00 74.21 H new ATOM 0 HA LYS A 65 10.404 3.244 4.820 1.00 73.31 H new ATOM 0 HB2 LYS A 65 8.004 1.972 3.447 1.00 14.02 H new ATOM 0 HB3 LYS A 65 8.885 3.263 2.654 1.00 14.02 H new ATOM 0 HG2 LYS A 65 9.756 1.213 1.773 1.00 65.13 H new ATOM 0 HG3 LYS A 65 10.994 1.855 2.835 1.00 65.13 H new ATOM 0 HD2 LYS A 65 10.313 0.269 4.626 1.00 34.24 H new ATOM 0 HD3 LYS A 65 9.022 -0.347 3.613 1.00 34.24 H new ATOM 0 HE2 LYS A 65 10.873 -1.908 3.501 1.00 22.32 H new ATOM 0 HE3 LYS A 65 10.735 -1.122 1.941 1.00 22.32 H new ATOM 0 HZ1 LYS A 65 13.023 -1.253 2.658 1.00 40.32 H new ATOM 0 HZ2 LYS A 65 12.536 0.371 2.566 1.00 40.32 H new ATOM 0 HZ3 LYS A 65 12.669 -0.391 4.078 1.00 40.32 H new ATOM 692 N GLY A 66 7.806 4.572 6.019 1.00 21.12 N ATOM 693 CA GLY A 66 7.130 5.835 6.344 1.00 4.51 C ATOM 694 C GLY A 66 5.839 6.094 5.554 1.00 74.13 C ATOM 695 O GLY A 66 5.196 7.121 5.771 1.00 44.23 O ATOM 0 H GLY A 66 7.612 3.817 6.676 1.00 21.12 H new ATOM 0 HA2 GLY A 66 6.896 5.843 7.409 1.00 4.51 H new ATOM 0 HA3 GLY A 66 7.821 6.658 6.164 1.00 4.51 H new ATOM 699 N ALA A 67 5.469 5.168 4.648 1.00 74.03 N ATOM 700 CA ALA A 67 4.257 5.272 3.805 1.00 71.44 C ATOM 701 C ALA A 67 2.960 5.337 4.629 1.00 44.51 C ATOM 702 O ALA A 67 2.840 4.714 5.690 1.00 2.13 O ATOM 703 CB ALA A 67 4.197 4.102 2.823 1.00 73.30 C ATOM 0 H ALA A 67 6.007 4.318 4.478 1.00 74.03 H new ATOM 0 HA ALA A 67 4.332 6.211 3.257 1.00 71.44 H new ATOM 0 HB1 ALA A 67 3.301 4.189 2.208 1.00 73.30 H new ATOM 0 HB2 ALA A 67 5.079 4.118 2.183 1.00 73.30 H new ATOM 0 HB3 ALA A 67 4.167 3.164 3.377 1.00 73.30 H new ATOM 709 N ASP A 68 1.992 6.106 4.117 1.00 74.41 N ATOM 710 CA ASP A 68 0.682 6.291 4.757 1.00 14.33 C ATOM 711 C ASP A 68 -0.329 5.302 4.158 1.00 31.24 C ATOM 712 O ASP A 68 -1.186 4.763 4.869 1.00 32.32 O ATOM 713 CB ASP A 68 0.194 7.751 4.554 1.00 51.44 C ATOM 714 CG ASP A 68 1.196 8.807 5.062 1.00 40.33 C ATOM 715 OD1 ASP A 68 1.691 8.684 6.202 1.00 2.01 O ATOM 716 OD2 ASP A 68 1.506 9.760 4.324 1.00 72.32 O ATOM 0 H ASP A 68 2.095 6.621 3.242 1.00 74.41 H new ATOM 0 HA ASP A 68 0.773 6.100 5.826 1.00 14.33 H new ATOM 0 HB2 ASP A 68 0.006 7.919 3.494 1.00 51.44 H new ATOM 0 HB3 ASP A 68 -0.756 7.884 5.071 1.00 51.44 H new ATOM 721 N VAL A 69 -0.213 5.054 2.835 1.00 25.22 N ATOM 722 CA VAL A 69 -1.168 4.205 2.090 1.00 34.32 C ATOM 723 C VAL A 69 -0.470 2.965 1.504 1.00 24.34 C ATOM 724 O VAL A 69 0.655 3.055 0.997 1.00 15.24 O ATOM 725 CB VAL A 69 -1.884 5.042 0.956 1.00 12.24 C ATOM 726 CG1 VAL A 69 -2.671 4.155 -0.040 1.00 22.53 C ATOM 727 CG2 VAL A 69 -2.810 6.109 1.577 1.00 21.12 C ATOM 0 H VAL A 69 0.538 5.433 2.258 1.00 25.22 H new ATOM 0 HA VAL A 69 -1.928 3.855 2.789 1.00 34.32 H new ATOM 0 HB VAL A 69 -1.098 5.535 0.384 1.00 12.24 H new ATOM 0 HG11 VAL A 69 -3.141 4.785 -0.795 1.00 22.53 H new ATOM 0 HG12 VAL A 69 -1.988 3.457 -0.524 1.00 22.53 H new ATOM 0 HG13 VAL A 69 -3.439 3.598 0.497 1.00 22.53 H new ATOM 0 HG21 VAL A 69 -3.295 6.676 0.783 1.00 21.12 H new ATOM 0 HG22 VAL A 69 -3.568 5.621 2.189 1.00 21.12 H new ATOM 0 HG23 VAL A 69 -2.222 6.784 2.198 1.00 21.12 H new ATOM 737 N VAL A 70 -1.158 1.812 1.620 1.00 33.22 N ATOM 738 CA VAL A 70 -0.748 0.526 1.035 1.00 12.42 C ATOM 739 C VAL A 70 -1.862 0.069 0.076 1.00 0.12 C ATOM 740 O VAL A 70 -2.926 -0.350 0.527 1.00 44.22 O ATOM 741 CB VAL A 70 -0.545 -0.589 2.139 1.00 43.40 C ATOM 742 CG1 VAL A 70 0.118 -1.853 1.550 1.00 34.21 C ATOM 743 CG2 VAL A 70 0.241 -0.056 3.348 1.00 73.42 C ATOM 0 H VAL A 70 -2.035 1.751 2.136 1.00 33.22 H new ATOM 0 HA VAL A 70 0.203 0.665 0.521 1.00 12.42 H new ATOM 0 HB VAL A 70 -1.535 -0.873 2.496 1.00 43.40 H new ATOM 0 HG11 VAL A 70 0.242 -2.598 2.336 1.00 34.21 H new ATOM 0 HG12 VAL A 70 -0.513 -2.260 0.760 1.00 34.21 H new ATOM 0 HG13 VAL A 70 1.093 -1.594 1.138 1.00 34.21 H new ATOM 0 HG21 VAL A 70 0.360 -0.851 4.084 1.00 73.42 H new ATOM 0 HG22 VAL A 70 1.223 0.286 3.021 1.00 73.42 H new ATOM 0 HG23 VAL A 70 -0.302 0.776 3.797 1.00 73.42 H new ATOM 753 N VAL A 71 -1.613 0.148 -1.231 1.00 54.33 N ATOM 754 CA VAL A 71 -2.596 -0.218 -2.266 1.00 44.55 C ATOM 755 C VAL A 71 -2.323 -1.631 -2.755 1.00 53.11 C ATOM 756 O VAL A 71 -1.295 -1.873 -3.399 1.00 73.14 O ATOM 757 CB VAL A 71 -2.565 0.798 -3.459 1.00 45.30 C ATOM 758 CG1 VAL A 71 -3.436 0.339 -4.658 1.00 53.53 C ATOM 759 CG2 VAL A 71 -3.001 2.182 -2.955 1.00 54.42 C ATOM 0 H VAL A 71 -0.722 0.468 -1.609 1.00 54.33 H new ATOM 0 HA VAL A 71 -3.593 -0.180 -1.828 1.00 44.55 H new ATOM 0 HB VAL A 71 -1.542 0.849 -3.833 1.00 45.30 H new ATOM 0 HG11 VAL A 71 -3.377 1.080 -5.455 1.00 53.53 H new ATOM 0 HG12 VAL A 71 -3.071 -0.620 -5.027 1.00 53.53 H new ATOM 0 HG13 VAL A 71 -4.472 0.234 -4.336 1.00 53.53 H new ATOM 0 HG21 VAL A 71 -2.981 2.893 -3.781 1.00 54.42 H new ATOM 0 HG22 VAL A 71 -4.012 2.121 -2.553 1.00 54.42 H new ATOM 0 HG23 VAL A 71 -2.319 2.516 -2.173 1.00 54.42 H new ATOM 769 N LEU A 72 -3.258 -2.556 -2.438 1.00 11.25 N ATOM 770 CA LEU A 72 -3.115 -3.981 -2.777 1.00 73.22 C ATOM 771 C LEU A 72 -3.199 -4.197 -4.286 1.00 52.10 C ATOM 772 O LEU A 72 -4.267 -4.065 -4.901 1.00 40.45 O ATOM 773 CB LEU A 72 -4.157 -4.858 -2.025 1.00 33.11 C ATOM 774 CG LEU A 72 -4.028 -4.863 -0.464 1.00 74.44 C ATOM 775 CD1 LEU A 72 -4.997 -5.873 0.185 1.00 50.12 C ATOM 776 CD2 LEU A 72 -2.572 -5.134 -0.012 1.00 25.21 C ATOM 0 H LEU A 72 -4.123 -2.334 -1.945 1.00 11.25 H new ATOM 0 HA LEU A 72 -2.126 -4.298 -2.446 1.00 73.22 H new ATOM 0 HB2 LEU A 72 -5.156 -4.512 -2.289 1.00 33.11 H new ATOM 0 HB3 LEU A 72 -4.070 -5.884 -2.383 1.00 33.11 H new ATOM 0 HG LEU A 72 -4.305 -3.866 -0.121 1.00 74.44 H new ATOM 0 HD11 LEU A 72 -4.878 -5.847 1.268 1.00 50.12 H new ATOM 0 HD12 LEU A 72 -6.023 -5.611 -0.073 1.00 50.12 H new ATOM 0 HD13 LEU A 72 -4.776 -6.876 -0.181 1.00 50.12 H new ATOM 0 HD21 LEU A 72 -2.522 -5.130 1.077 1.00 25.21 H new ATOM 0 HD22 LEU A 72 -2.250 -6.106 -0.386 1.00 25.21 H new ATOM 0 HD23 LEU A 72 -1.918 -4.357 -0.408 1.00 25.21 H new ATOM 788 N THR A 73 -2.032 -4.475 -4.868 1.00 53.41 N ATOM 789 CA THR A 73 -1.882 -4.822 -6.282 1.00 32.24 C ATOM 790 C THR A 73 -2.074 -6.343 -6.479 1.00 53.52 C ATOM 791 O THR A 73 -2.392 -6.800 -7.580 1.00 54.31 O ATOM 792 CB THR A 73 -0.457 -4.401 -6.785 1.00 30.23 C ATOM 793 OG1 THR A 73 -0.020 -3.237 -6.070 1.00 31.45 O ATOM 794 CG2 THR A 73 -0.437 -4.110 -8.296 1.00 44.21 C ATOM 0 H THR A 73 -1.147 -4.465 -4.360 1.00 53.41 H new ATOM 0 HA THR A 73 -2.640 -4.290 -6.858 1.00 32.24 H new ATOM 0 HB THR A 73 0.217 -5.237 -6.599 1.00 30.23 H new ATOM 0 HG1 THR A 73 0.269 -2.551 -6.707 1.00 31.45 H new ATOM 0 HG21 THR A 73 0.570 -3.823 -8.598 1.00 44.21 H new ATOM 0 HG22 THR A 73 -0.739 -5.003 -8.843 1.00 44.21 H new ATOM 0 HG23 THR A 73 -1.128 -3.297 -8.519 1.00 44.21 H new ATOM 939 N GLY A 83 1.226 -11.694 -3.964 1.00 43.45 N ATOM 940 CA GLY A 83 1.351 -10.701 -2.897 1.00 71.35 C ATOM 941 C GLY A 83 2.236 -9.526 -3.304 1.00 34.44 C ATOM 942 O GLY A 83 3.460 -9.665 -3.407 1.00 62.41 O ATOM 0 HA2 GLY A 83 0.361 -10.332 -2.628 1.00 71.35 H new ATOM 0 HA3 GLY A 83 1.766 -11.176 -2.008 1.00 71.35 H new ATOM 946 N THR A 84 1.603 -8.372 -3.558 1.00 3.32 N ATOM 947 CA THR A 84 2.259 -7.126 -3.993 1.00 65.31 C ATOM 948 C THR A 84 1.358 -5.941 -3.596 1.00 22.24 C ATOM 949 O THR A 84 0.125 -6.081 -3.563 1.00 22.52 O ATOM 950 CB THR A 84 2.503 -7.108 -5.554 1.00 72.53 C ATOM 951 OG1 THR A 84 3.227 -8.276 -5.947 1.00 5.34 O ATOM 952 CG2 THR A 84 3.293 -5.879 -6.031 1.00 34.14 C ATOM 0 H THR A 84 0.592 -8.275 -3.465 1.00 3.32 H new ATOM 0 HA THR A 84 3.233 -7.054 -3.509 1.00 65.31 H new ATOM 0 HB THR A 84 1.515 -7.075 -6.013 1.00 72.53 H new ATOM 0 HG1 THR A 84 3.374 -8.259 -6.916 1.00 5.34 H new ATOM 0 HG21 THR A 84 3.426 -5.929 -7.112 1.00 34.14 H new ATOM 0 HG22 THR A 84 2.745 -4.972 -5.774 1.00 34.14 H new ATOM 0 HG23 THR A 84 4.269 -5.863 -5.546 1.00 34.14 H new ATOM 960 N ALA A 85 1.972 -4.789 -3.311 1.00 42.33 N ATOM 961 CA ALA A 85 1.261 -3.562 -2.956 1.00 34.54 C ATOM 962 C ALA A 85 2.150 -2.346 -3.216 1.00 64.05 C ATOM 963 O ALA A 85 3.339 -2.363 -2.890 1.00 73.32 O ATOM 964 CB ALA A 85 0.818 -3.600 -1.488 1.00 3.15 C ATOM 0 H ALA A 85 2.986 -4.683 -3.321 1.00 42.33 H new ATOM 0 HA ALA A 85 0.370 -3.484 -3.578 1.00 34.54 H new ATOM 0 HB1 ALA A 85 0.291 -2.678 -1.243 1.00 3.15 H new ATOM 0 HB2 ALA A 85 0.155 -4.450 -1.330 1.00 3.15 H new ATOM 0 HB3 ALA A 85 1.693 -3.699 -0.846 1.00 3.15 H new ATOM 970 N ASP A 86 1.573 -1.295 -3.807 1.00 23.45 N ATOM 971 CA ASP A 86 2.284 -0.024 -4.028 1.00 13.34 C ATOM 972 C ASP A 86 2.126 0.856 -2.779 1.00 52.13 C ATOM 973 O ASP A 86 1.013 1.018 -2.267 1.00 21.25 O ATOM 974 CB ASP A 86 1.745 0.735 -5.264 1.00 13.34 C ATOM 975 CG ASP A 86 1.892 -0.028 -6.585 1.00 72.21 C ATOM 976 OD1 ASP A 86 0.970 -0.776 -6.947 1.00 21.42 O ATOM 977 OD2 ASP A 86 2.914 0.137 -7.283 1.00 22.44 O ATOM 0 H ASP A 86 0.610 -1.296 -4.144 1.00 23.45 H new ATOM 0 HA ASP A 86 3.334 -0.250 -4.213 1.00 13.34 H new ATOM 0 HB2 ASP A 86 0.691 0.963 -5.105 1.00 13.34 H new ATOM 0 HB3 ASP A 86 2.268 1.688 -5.348 1.00 13.34 H new ATOM 982 N ILE A 87 3.237 1.432 -2.299 1.00 64.03 N ATOM 983 CA ILE A 87 3.242 2.280 -1.094 1.00 64.53 C ATOM 984 C ILE A 87 3.311 3.773 -1.472 1.00 42.12 C ATOM 985 O ILE A 87 4.097 4.190 -2.349 1.00 52.34 O ATOM 986 CB ILE A 87 4.396 1.882 -0.095 1.00 34.10 C ATOM 987 CG1 ILE A 87 5.787 1.804 -0.808 1.00 71.45 C ATOM 988 CG2 ILE A 87 4.058 0.548 0.613 1.00 74.52 C ATOM 989 CD1 ILE A 87 6.970 1.492 0.100 1.00 32.44 C ATOM 0 H ILE A 87 4.155 1.325 -2.731 1.00 64.03 H new ATOM 0 HA ILE A 87 2.301 2.109 -0.571 1.00 64.53 H new ATOM 0 HB ILE A 87 4.469 2.668 0.657 1.00 34.10 H new ATOM 0 HG12 ILE A 87 5.736 1.041 -1.585 1.00 71.45 H new ATOM 0 HG13 ILE A 87 5.974 2.755 -1.307 1.00 71.45 H new ATOM 0 HG21 ILE A 87 4.863 0.286 1.299 1.00 74.52 H new ATOM 0 HG22 ILE A 87 3.128 0.657 1.170 1.00 74.52 H new ATOM 0 HG23 ILE A 87 3.945 -0.240 -0.131 1.00 74.52 H new ATOM 0 HD11 ILE A 87 7.885 1.461 -0.492 1.00 32.44 H new ATOM 0 HD12 ILE A 87 7.058 2.266 0.862 1.00 32.44 H new ATOM 0 HD13 ILE A 87 6.815 0.526 0.580 1.00 32.44 H new ATOM 1001 N TYR A 88 2.466 4.567 -0.784 1.00 40.13 N ATOM 1002 CA TYR A 88 2.206 5.979 -1.112 1.00 41.42 C ATOM 1003 C TYR A 88 2.308 6.868 0.130 1.00 74.23 C ATOM 1004 O TYR A 88 2.016 6.432 1.257 1.00 20.23 O ATOM 1005 CB TYR A 88 0.791 6.149 -1.733 1.00 45.32 C ATOM 1006 CG TYR A 88 0.598 5.418 -3.069 1.00 5.15 C ATOM 1007 CD1 TYR A 88 0.933 6.020 -4.279 1.00 51.00 C ATOM 1008 CD2 TYR A 88 0.085 4.128 -3.114 1.00 4.32 C ATOM 1009 CE1 TYR A 88 0.771 5.358 -5.481 1.00 63.22 C ATOM 1010 CE2 TYR A 88 -0.078 3.470 -4.315 1.00 22.13 C ATOM 1011 CZ TYR A 88 0.261 4.086 -5.493 1.00 40.14 C ATOM 1012 OH TYR A 88 0.093 3.425 -6.687 1.00 44.41 O ATOM 0 H TYR A 88 1.939 4.239 0.025 1.00 40.13 H new ATOM 0 HA TYR A 88 2.964 6.284 -1.833 1.00 41.42 H new ATOM 0 HB2 TYR A 88 0.049 5.786 -1.022 1.00 45.32 H new ATOM 0 HB3 TYR A 88 0.597 7.211 -1.882 1.00 45.32 H new ATOM 0 HD1 TYR A 88 1.328 7.025 -4.278 1.00 51.00 H new ATOM 0 HD2 TYR A 88 -0.190 3.633 -2.195 1.00 4.32 H new ATOM 0 HE1 TYR A 88 1.045 5.841 -6.407 1.00 63.22 H new ATOM 0 HE2 TYR A 88 -0.474 2.465 -4.328 1.00 22.13 H new ATOM 0 HH TYR A 88 -0.278 2.534 -6.518 1.00 44.41 H new ATOM 1022 N LYS A 89 2.674 8.130 -0.123 1.00 51.20 N ATOM 1023 CA LYS A 89 2.711 9.213 0.868 1.00 62.13 C ATOM 1024 C LYS A 89 1.634 10.244 0.528 1.00 21.15 C ATOM 1025 O LYS A 89 1.377 10.501 -0.646 1.00 0.43 O ATOM 1026 CB LYS A 89 4.106 9.902 0.863 1.00 3.23 C ATOM 1027 CG LYS A 89 5.224 9.109 1.566 1.00 30.34 C ATOM 1028 CD LYS A 89 4.919 8.815 3.050 1.00 31.40 C ATOM 1029 CE LYS A 89 4.796 10.083 3.907 1.00 11.13 C ATOM 1030 NZ LYS A 89 4.422 9.767 5.299 1.00 25.04 N ATOM 0 H LYS A 89 2.962 8.436 -1.053 1.00 51.20 H new ATOM 0 HA LYS A 89 2.527 8.796 1.858 1.00 62.13 H new ATOM 0 HB2 LYS A 89 4.403 10.081 -0.170 1.00 3.23 H new ATOM 0 HB3 LYS A 89 4.015 10.877 1.342 1.00 3.23 H new ATOM 0 HG2 LYS A 89 5.379 8.167 1.040 1.00 30.34 H new ATOM 0 HG3 LYS A 89 6.156 9.669 1.497 1.00 30.34 H new ATOM 0 HD2 LYS A 89 3.991 8.248 3.118 1.00 31.40 H new ATOM 0 HD3 LYS A 89 5.709 8.184 3.458 1.00 31.40 H new ATOM 0 HE2 LYS A 89 5.744 10.621 3.898 1.00 11.13 H new ATOM 0 HE3 LYS A 89 4.049 10.746 3.471 1.00 11.13 H new ATOM 0 HZ1 LYS A 89 3.431 10.038 5.462 1.00 25.04 H new ATOM 0 HZ2 LYS A 89 4.533 8.746 5.465 1.00 25.04 H new ATOM 0 HZ3 LYS A 89 5.037 10.293 5.952 1.00 25.04 H new ATOM 1044 N LYS A 90 1.018 10.831 1.557 1.00 14.24 N ATOM 1045 CA LYS A 90 -0.034 11.836 1.387 1.00 44.02 C ATOM 1046 C LYS A 90 0.589 13.196 1.034 1.00 3.34 C ATOM 1047 O LYS A 90 1.397 13.730 1.787 1.00 14.04 O ATOM 1048 CB LYS A 90 -0.896 11.925 2.675 1.00 12.04 C ATOM 1049 CG LYS A 90 -2.206 12.725 2.500 1.00 43.03 C ATOM 1050 CD LYS A 90 -3.132 12.642 3.731 1.00 64.11 C ATOM 1051 CE LYS A 90 -4.439 13.438 3.537 1.00 75.33 C ATOM 1052 NZ LYS A 90 -5.389 13.243 4.656 1.00 73.42 N ATOM 0 H LYS A 90 1.235 10.623 2.532 1.00 14.24 H new ATOM 0 HA LYS A 90 -0.686 11.542 0.565 1.00 44.02 H new ATOM 0 HB2 LYS A 90 -1.140 10.916 3.007 1.00 12.04 H new ATOM 0 HB3 LYS A 90 -0.304 12.386 3.465 1.00 12.04 H new ATOM 0 HG2 LYS A 90 -1.964 13.770 2.304 1.00 43.03 H new ATOM 0 HG3 LYS A 90 -2.739 12.352 1.625 1.00 43.03 H new ATOM 0 HD2 LYS A 90 -3.372 11.598 3.932 1.00 64.11 H new ATOM 0 HD3 LYS A 90 -2.604 13.022 4.606 1.00 64.11 H new ATOM 0 HE2 LYS A 90 -4.205 14.498 3.443 1.00 75.33 H new ATOM 0 HE3 LYS A 90 -4.913 13.132 2.604 1.00 75.33 H new ATOM 0 HZ1 LYS A 90 -6.251 13.797 4.480 1.00 73.42 H new ATOM 0 HZ2 LYS A 90 -5.635 12.235 4.731 1.00 73.42 H new ATOM 0 HZ3 LYS A 90 -4.949 13.559 5.544 1.00 73.42 H new ATOM 1066 N LYS A 91 0.234 13.720 -0.141 1.00 45.12 N ATOM 1067 CA LYS A 91 0.721 15.015 -0.638 1.00 71.41 C ATOM 1068 C LYS A 91 0.015 16.167 0.100 1.00 63.44 C ATOM 1069 O LYS A 91 -1.188 16.085 0.353 1.00 44.51 O ATOM 1070 CB LYS A 91 0.461 15.111 -2.160 1.00 11.22 C ATOM 1071 CG LYS A 91 1.179 14.021 -2.987 1.00 0.44 C ATOM 1072 CD LYS A 91 0.704 13.954 -4.457 1.00 72.11 C ATOM 1073 CE LYS A 91 0.987 15.229 -5.265 1.00 13.14 C ATOM 1074 NZ LYS A 91 0.474 15.110 -6.650 1.00 30.22 N ATOM 0 H LYS A 91 -0.407 13.254 -0.784 1.00 45.12 H new ATOM 0 HA LYS A 91 1.792 15.094 -0.452 1.00 71.41 H new ATOM 0 HB2 LYS A 91 -0.612 15.043 -2.341 1.00 11.22 H new ATOM 0 HB3 LYS A 91 0.782 16.091 -2.513 1.00 11.22 H new ATOM 0 HG2 LYS A 91 2.253 14.209 -2.968 1.00 0.44 H new ATOM 0 HG3 LYS A 91 1.017 13.052 -2.516 1.00 0.44 H new ATOM 0 HD2 LYS A 91 1.190 13.111 -4.947 1.00 72.11 H new ATOM 0 HD3 LYS A 91 -0.368 13.757 -4.473 1.00 72.11 H new ATOM 0 HE2 LYS A 91 0.522 16.084 -4.774 1.00 13.14 H new ATOM 0 HE3 LYS A 91 2.060 15.418 -5.287 1.00 13.14 H new ATOM 0 HZ1 LYS A 91 0.493 16.043 -7.109 1.00 30.22 H new ATOM 0 HZ2 LYS A 91 1.071 14.449 -7.186 1.00 30.22 H new ATOM 0 HZ3 LYS A 91 -0.503 14.755 -6.629 1.00 30.22 H new