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 46 THR OG1 : rot 110:sc= 1.58 USER MOD Set 1.2: A 61 LYS NZ :NH3+ -140:sc= 1.89 (180deg=-0.13) USER MOD Set 2.1: A 39 LYS NZ :NH3+ -136:sc= 0.807 (180deg=0.194) USER MOD Set 2.2: A 88 TYR OH : rot 180:sc= 0.317 USER MOD Single : A 25 MET CE :methyl -113:sc= -1.41 (180deg=-1.88) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 164:sc= 0.467 (180deg=0.37) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 42 THR OG1 : rot -105:sc= 0.681 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 118:sc= -0.0453 USER MOD Single : A 49 MET CE :methyl -135:sc= -2.73 (180deg=-3.85!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0408) USER MOD Single : A 65 LYS NZ :NH3+ -175:sc= 0.53 (180deg=0.512) USER MOD Single : A 73 THR OG1 : rot -134:sc= 0.187 USER MOD Single : A 84 THR OG1 : rot 180:sc=-0.00394 USER MOD Single : A 89 LYS NZ :NH3+ 153:sc= 1.37 (180deg=-0.00243) USER MOD Single : A 90 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ -136:sc= -0.81 (180deg=-3.05!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 0.322 3.099 8.030 1.00 62.24 N ATOM 2 CA ALA A 22 0.156 2.416 6.738 1.00 63.05 C ATOM 3 C ALA A 22 -1.300 1.933 6.594 1.00 25.13 C ATOM 4 O ALA A 22 -1.700 0.947 7.216 1.00 3.43 O ATOM 5 CB ALA A 22 1.163 1.261 6.630 1.00 34.41 C ATOM 0 HA ALA A 22 0.359 3.105 5.918 1.00 63.05 H new ATOM 0 HB1 ALA A 22 1.037 0.757 5.672 1.00 34.41 H new ATOM 0 HB2 ALA A 22 2.177 1.654 6.703 1.00 34.41 H new ATOM 0 HB3 ALA A 22 0.990 0.551 7.439 1.00 34.41 H new ATOM 13 N GLU A 23 -2.085 2.677 5.801 1.00 41.34 N ATOM 14 CA GLU A 23 -3.515 2.419 5.570 1.00 53.31 C ATOM 15 C GLU A 23 -3.694 1.477 4.374 1.00 1.45 C ATOM 16 O GLU A 23 -3.264 1.803 3.267 1.00 70.53 O ATOM 17 CB GLU A 23 -4.243 3.765 5.294 1.00 11.41 C ATOM 18 CG GLU A 23 -4.155 4.788 6.439 1.00 30.10 C ATOM 19 CD GLU A 23 -4.870 4.317 7.718 1.00 41.44 C ATOM 20 OE1 GLU A 23 -6.115 4.213 7.702 1.00 52.24 O ATOM 21 OE2 GLU A 23 -4.199 4.037 8.735 1.00 30.23 O ATOM 0 H GLU A 23 -1.738 3.490 5.293 1.00 41.34 H new ATOM 0 HA GLU A 23 -3.943 1.948 6.455 1.00 53.31 H new ATOM 0 HB2 GLU A 23 -3.823 4.212 4.393 1.00 11.41 H new ATOM 0 HB3 GLU A 23 -5.293 3.559 5.088 1.00 11.41 H new ATOM 0 HG2 GLU A 23 -3.107 4.983 6.665 1.00 30.10 H new ATOM 0 HG3 GLU A 23 -4.591 5.731 6.111 1.00 30.10 H new ATOM 28 N ILE A 24 -4.321 0.314 4.604 1.00 51.42 N ATOM 29 CA ILE A 24 -4.631 -0.638 3.530 1.00 21.22 C ATOM 30 C ILE A 24 -5.774 -0.085 2.663 1.00 2.13 C ATOM 31 O ILE A 24 -6.900 0.096 3.142 1.00 54.14 O ATOM 32 CB ILE A 24 -5.012 -2.068 4.088 1.00 43.02 C ATOM 33 CG1 ILE A 24 -3.804 -2.701 4.843 1.00 24.54 C ATOM 34 CG2 ILE A 24 -5.506 -3.010 2.959 1.00 70.54 C ATOM 35 CD1 ILE A 24 -2.552 -2.856 4.001 1.00 54.04 C ATOM 0 H ILE A 24 -4.624 0.010 5.529 1.00 51.42 H new ATOM 0 HA ILE A 24 -3.732 -0.759 2.925 1.00 21.22 H new ATOM 0 HB ILE A 24 -5.835 -1.939 4.791 1.00 43.02 H new ATOM 0 HG12 ILE A 24 -3.570 -2.084 5.711 1.00 24.54 H new ATOM 0 HG13 ILE A 24 -4.099 -3.681 5.218 1.00 24.54 H new ATOM 0 HG21 ILE A 24 -5.758 -3.983 3.381 1.00 70.54 H new ATOM 0 HG22 ILE A 24 -6.389 -2.580 2.486 1.00 70.54 H new ATOM 0 HG23 ILE A 24 -4.718 -3.131 2.215 1.00 70.54 H new ATOM 0 HD11 ILE A 24 -1.762 -3.304 4.603 1.00 54.04 H new ATOM 0 HD12 ILE A 24 -2.765 -3.499 3.147 1.00 54.04 H new ATOM 0 HD13 ILE A 24 -2.228 -1.877 3.647 1.00 54.04 H new ATOM 47 N MET A 25 -5.444 0.226 1.402 1.00 43.14 N ATOM 48 CA MET A 25 -6.409 0.645 0.379 1.00 4.11 C ATOM 49 C MET A 25 -6.134 -0.166 -0.885 1.00 32.24 C ATOM 50 O MET A 25 -5.005 -0.185 -1.368 1.00 71.05 O ATOM 51 CB MET A 25 -6.277 2.166 0.078 1.00 3.21 C ATOM 52 CG MET A 25 -6.581 3.086 1.270 1.00 62.53 C ATOM 53 SD MET A 25 -6.396 4.840 0.880 1.00 10.11 S ATOM 54 CE MET A 25 -7.585 5.040 -0.446 1.00 51.52 C ATOM 0 H MET A 25 -4.484 0.193 1.060 1.00 43.14 H new ATOM 0 HA MET A 25 -7.424 0.468 0.736 1.00 4.11 H new ATOM 0 HB2 MET A 25 -5.263 2.367 -0.269 1.00 3.21 H new ATOM 0 HB3 MET A 25 -6.951 2.420 -0.740 1.00 3.21 H new ATOM 0 HG2 MET A 25 -7.599 2.902 1.612 1.00 62.53 H new ATOM 0 HG3 MET A 25 -5.916 2.832 2.096 1.00 62.53 H new ATOM 0 HE1 MET A 25 -7.060 5.258 -1.376 1.00 51.52 H new ATOM 0 HE2 MET A 25 -8.160 4.121 -0.561 1.00 51.52 H new ATOM 0 HE3 MET A 25 -8.259 5.863 -0.209 1.00 51.52 H new ATOM 64 N LYS A 26 -7.149 -0.868 -1.400 1.00 12.54 N ATOM 65 CA LYS A 26 -7.039 -1.575 -2.688 1.00 75.22 C ATOM 66 C LYS A 26 -6.989 -0.561 -3.840 1.00 23.25 C ATOM 67 O LYS A 26 -7.394 0.584 -3.667 1.00 34.42 O ATOM 68 CB LYS A 26 -8.209 -2.572 -2.864 1.00 13.11 C ATOM 69 CG LYS A 26 -8.245 -3.685 -1.794 1.00 31.54 C ATOM 70 CD LYS A 26 -9.421 -4.663 -1.980 1.00 43.13 C ATOM 71 CE LYS A 26 -9.414 -5.801 -0.947 1.00 11.00 C ATOM 72 NZ LYS A 26 -10.590 -6.688 -1.111 1.00 44.33 N ATOM 0 H LYS A 26 -8.058 -0.964 -0.947 1.00 12.54 H new ATOM 0 HA LYS A 26 -6.113 -2.150 -2.700 1.00 75.22 H new ATOM 0 HB2 LYS A 26 -9.150 -2.022 -2.835 1.00 13.11 H new ATOM 0 HB3 LYS A 26 -8.138 -3.031 -3.850 1.00 13.11 H new ATOM 0 HG2 LYS A 26 -7.308 -4.242 -1.826 1.00 31.54 H new ATOM 0 HG3 LYS A 26 -8.312 -3.229 -0.806 1.00 31.54 H new ATOM 0 HD2 LYS A 26 -10.360 -4.115 -1.904 1.00 43.13 H new ATOM 0 HD3 LYS A 26 -9.380 -5.088 -2.983 1.00 43.13 H new ATOM 0 HE2 LYS A 26 -8.499 -6.384 -1.052 1.00 11.00 H new ATOM 0 HE3 LYS A 26 -9.411 -5.381 0.059 1.00 11.00 H new ATOM 0 HZ1 LYS A 26 -10.556 -7.445 -0.399 1.00 44.33 H new ATOM 0 HZ2 LYS A 26 -11.462 -6.135 -0.986 1.00 44.33 H new ATOM 0 HZ3 LYS A 26 -10.579 -7.107 -2.063 1.00 44.33 H new ATOM 86 N LYS A 27 -6.486 -1.002 -5.005 1.00 53.04 N ATOM 87 CA LYS A 27 -6.256 -0.133 -6.179 1.00 72.15 C ATOM 88 C LYS A 27 -7.561 0.576 -6.614 1.00 74.11 C ATOM 89 O LYS A 27 -7.564 1.787 -6.875 1.00 33.35 O ATOM 90 CB LYS A 27 -5.671 -0.983 -7.332 1.00 71.30 C ATOM 91 CG LYS A 27 -5.253 -0.188 -8.592 1.00 50.51 C ATOM 92 CD LYS A 27 -4.163 0.884 -8.313 1.00 10.41 C ATOM 93 CE LYS A 27 -3.590 1.517 -9.595 1.00 75.54 C ATOM 94 NZ LYS A 27 -4.646 2.120 -10.450 1.00 25.44 N ATOM 0 H LYS A 27 -6.225 -1.975 -5.163 1.00 53.04 H new ATOM 0 HA LYS A 27 -5.543 0.647 -5.912 1.00 72.15 H new ATOM 0 HB2 LYS A 27 -4.801 -1.523 -6.958 1.00 71.30 H new ATOM 0 HB3 LYS A 27 -6.410 -1.730 -7.622 1.00 71.30 H new ATOM 0 HG2 LYS A 27 -4.883 -0.884 -9.345 1.00 50.51 H new ATOM 0 HG3 LYS A 27 -6.132 0.300 -9.013 1.00 50.51 H new ATOM 0 HD2 LYS A 27 -4.587 1.669 -7.687 1.00 10.41 H new ATOM 0 HD3 LYS A 27 -3.351 0.428 -7.747 1.00 10.41 H new ATOM 0 HE2 LYS A 27 -2.863 2.283 -9.325 1.00 75.54 H new ATOM 0 HE3 LYS A 27 -3.055 0.757 -10.165 1.00 75.54 H new ATOM 0 HZ1 LYS A 27 -4.208 2.757 -11.145 1.00 25.44 H new ATOM 0 HZ2 LYS A 27 -5.162 1.367 -10.948 1.00 25.44 H new ATOM 0 HZ3 LYS A 27 -5.308 2.658 -9.856 1.00 25.44 H new ATOM 108 N THR A 28 -8.664 -0.198 -6.609 1.00 34.12 N ATOM 109 CA THR A 28 -10.022 0.286 -6.932 1.00 33.23 C ATOM 110 C THR A 28 -10.436 1.478 -6.036 1.00 64.10 C ATOM 111 O THR A 28 -10.963 2.490 -6.517 1.00 13.54 O ATOM 112 CB THR A 28 -11.049 -0.882 -6.760 1.00 13.54 C ATOM 113 OG1 THR A 28 -10.635 -2.015 -7.544 1.00 55.22 O ATOM 114 CG2 THR A 28 -12.479 -0.485 -7.169 1.00 41.13 C ATOM 0 H THR A 28 -8.637 -1.191 -6.377 1.00 34.12 H new ATOM 0 HA THR A 28 -10.017 0.632 -7.966 1.00 33.23 H new ATOM 0 HB THR A 28 -11.066 -1.132 -5.699 1.00 13.54 H new ATOM 0 HG1 THR A 28 -11.280 -2.744 -7.432 1.00 55.22 H new ATOM 0 HG21 THR A 28 -13.147 -1.335 -7.028 1.00 41.13 H new ATOM 0 HG22 THR A 28 -12.816 0.348 -6.552 1.00 41.13 H new ATOM 0 HG23 THR A 28 -12.488 -0.186 -8.217 1.00 41.13 H new ATOM 122 N ASP A 29 -10.175 1.326 -4.724 1.00 44.45 N ATOM 123 CA ASP A 29 -10.476 2.349 -3.698 1.00 24.11 C ATOM 124 C ASP A 29 -9.513 3.526 -3.807 1.00 71.20 C ATOM 125 O ASP A 29 -9.887 4.678 -3.573 1.00 30.33 O ATOM 126 CB ASP A 29 -10.370 1.723 -2.286 1.00 14.30 C ATOM 127 CG ASP A 29 -11.355 0.571 -2.076 1.00 13.54 C ATOM 128 OD1 ASP A 29 -12.522 0.827 -1.707 1.00 51.13 O ATOM 129 OD2 ASP A 29 -10.975 -0.600 -2.305 1.00 32.12 O ATOM 0 H ASP A 29 -9.746 0.484 -4.341 1.00 44.45 H new ATOM 0 HA ASP A 29 -11.490 2.712 -3.863 1.00 24.11 H new ATOM 0 HB2 ASP A 29 -9.354 1.360 -2.129 1.00 14.30 H new ATOM 0 HB3 ASP A 29 -10.553 2.493 -1.537 1.00 14.30 H new ATOM 134 N PHE A 30 -8.271 3.210 -4.185 1.00 13.04 N ATOM 135 CA PHE A 30 -7.181 4.178 -4.239 1.00 14.24 C ATOM 136 C PHE A 30 -7.429 5.226 -5.336 1.00 53.44 C ATOM 137 O PHE A 30 -7.210 6.412 -5.095 1.00 32.41 O ATOM 138 CB PHE A 30 -5.828 3.459 -4.463 1.00 63.41 C ATOM 139 CG PHE A 30 -4.661 4.429 -4.596 1.00 31.31 C ATOM 140 CD1 PHE A 30 -4.293 5.235 -3.520 1.00 40.33 C ATOM 141 CD2 PHE A 30 -3.952 4.558 -5.792 1.00 20.05 C ATOM 142 CE1 PHE A 30 -3.271 6.140 -3.638 1.00 75.34 C ATOM 143 CE2 PHE A 30 -2.920 5.465 -5.903 1.00 75.34 C ATOM 144 CZ PHE A 30 -2.584 6.253 -4.823 1.00 41.02 C ATOM 0 H PHE A 30 -7.996 2.268 -4.463 1.00 13.04 H new ATOM 0 HA PHE A 30 -7.140 4.698 -3.282 1.00 14.24 H new ATOM 0 HB2 PHE A 30 -5.639 2.782 -3.630 1.00 63.41 H new ATOM 0 HB3 PHE A 30 -5.891 2.847 -5.363 1.00 63.41 H new ATOM 0 HD1 PHE A 30 -4.820 5.145 -2.582 1.00 40.33 H new ATOM 0 HD2 PHE A 30 -4.215 3.941 -6.639 1.00 20.05 H new ATOM 0 HE1 PHE A 30 -3.005 6.765 -2.799 1.00 75.34 H new ATOM 0 HE2 PHE A 30 -2.377 5.558 -6.832 1.00 75.34 H new ATOM 0 HZ PHE A 30 -1.776 6.964 -4.909 1.00 41.02 H new ATOM 154 N ASP A 31 -7.905 4.759 -6.517 1.00 52.01 N ATOM 155 CA ASP A 31 -8.154 5.623 -7.708 1.00 1.04 C ATOM 156 C ASP A 31 -8.943 6.903 -7.350 1.00 33.32 C ATOM 157 O ASP A 31 -8.584 8.004 -7.788 1.00 31.24 O ATOM 158 CB ASP A 31 -8.908 4.848 -8.825 1.00 21.02 C ATOM 159 CG ASP A 31 -8.138 3.643 -9.400 1.00 42.34 C ATOM 160 OD1 ASP A 31 -6.977 3.809 -9.830 1.00 31.13 O ATOM 161 OD2 ASP A 31 -8.701 2.529 -9.455 1.00 4.20 O ATOM 0 H ASP A 31 -8.128 3.776 -6.675 1.00 52.01 H new ATOM 0 HA ASP A 31 -7.172 5.919 -8.077 1.00 1.04 H new ATOM 0 HB2 ASP A 31 -9.860 4.498 -8.427 1.00 21.02 H new ATOM 0 HB3 ASP A 31 -9.136 5.538 -9.637 1.00 21.02 H new ATOM 166 N LYS A 32 -9.947 6.734 -6.468 1.00 42.23 N ATOM 167 CA LYS A 32 -10.869 7.809 -6.034 1.00 1.32 C ATOM 168 C LYS A 32 -10.101 9.050 -5.510 1.00 44.52 C ATOM 169 O LYS A 32 -10.521 10.190 -5.720 1.00 4.43 O ATOM 170 CB LYS A 32 -11.814 7.282 -4.916 1.00 63.33 C ATOM 171 CG LYS A 32 -12.480 5.913 -5.190 1.00 65.54 C ATOM 172 CD LYS A 32 -13.348 5.903 -6.463 1.00 64.33 C ATOM 173 CE LYS A 32 -13.940 4.511 -6.749 1.00 50.22 C ATOM 174 NZ LYS A 32 -14.746 4.487 -7.996 1.00 35.40 N ATOM 0 H LYS A 32 -10.146 5.835 -6.029 1.00 42.23 H new ATOM 0 HA LYS A 32 -11.451 8.110 -6.905 1.00 1.32 H new ATOM 0 HB2 LYS A 32 -11.245 7.209 -3.989 1.00 63.33 H new ATOM 0 HB3 LYS A 32 -12.599 8.020 -4.751 1.00 63.33 H new ATOM 0 HG2 LYS A 32 -11.706 5.151 -5.280 1.00 65.54 H new ATOM 0 HG3 LYS A 32 -13.098 5.639 -4.335 1.00 65.54 H new ATOM 0 HD2 LYS A 32 -14.157 6.625 -6.355 1.00 64.33 H new ATOM 0 HD3 LYS A 32 -12.746 6.223 -7.314 1.00 64.33 H new ATOM 0 HE2 LYS A 32 -13.132 3.784 -6.827 1.00 50.22 H new ATOM 0 HE3 LYS A 32 -14.564 4.205 -5.910 1.00 50.22 H new ATOM 0 HZ1 LYS A 32 -15.124 3.530 -8.147 1.00 35.40 H new ATOM 0 HZ2 LYS A 32 -15.534 5.161 -7.913 1.00 35.40 H new ATOM 0 HZ3 LYS A 32 -14.146 4.753 -8.802 1.00 35.40 H new ATOM 188 N VAL A 33 -8.960 8.793 -4.840 1.00 35.43 N ATOM 189 CA VAL A 33 -8.104 9.830 -4.222 1.00 24.21 C ATOM 190 C VAL A 33 -6.637 9.668 -4.677 1.00 45.04 C ATOM 191 O VAL A 33 -5.719 10.155 -4.004 1.00 1.04 O ATOM 192 CB VAL A 33 -8.189 9.755 -2.647 1.00 53.44 C ATOM 193 CG1 VAL A 33 -9.559 10.238 -2.123 1.00 35.14 C ATOM 194 CG2 VAL A 33 -7.887 8.321 -2.154 1.00 5.05 C ATOM 0 H VAL A 33 -8.601 7.847 -4.710 1.00 35.43 H new ATOM 0 HA VAL A 33 -8.467 10.805 -4.548 1.00 24.21 H new ATOM 0 HB VAL A 33 -7.432 10.428 -2.244 1.00 53.44 H new ATOM 0 HG11 VAL A 33 -9.577 10.171 -1.035 1.00 35.14 H new ATOM 0 HG12 VAL A 33 -9.720 11.273 -2.425 1.00 35.14 H new ATOM 0 HG13 VAL A 33 -10.349 9.612 -2.538 1.00 35.14 H new ATOM 0 HG21 VAL A 33 -7.950 8.289 -1.066 1.00 5.05 H new ATOM 0 HG22 VAL A 33 -8.614 7.629 -2.580 1.00 5.05 H new ATOM 0 HG23 VAL A 33 -6.884 8.032 -2.468 1.00 5.05 H new ATOM 204 N ALA A 34 -6.437 9.016 -5.846 1.00 50.11 N ATOM 205 CA ALA A 34 -5.087 8.657 -6.359 1.00 34.33 C ATOM 206 C ALA A 34 -4.163 9.886 -6.492 1.00 43.10 C ATOM 207 O ALA A 34 -2.997 9.861 -6.062 1.00 3.11 O ATOM 208 CB ALA A 34 -5.209 7.923 -7.707 1.00 20.41 C ATOM 0 H ALA A 34 -7.198 8.724 -6.459 1.00 50.11 H new ATOM 0 HA ALA A 34 -4.627 7.992 -5.628 1.00 34.33 H new ATOM 0 HB1 ALA A 34 -4.215 7.665 -8.072 1.00 20.41 H new ATOM 0 HB2 ALA A 34 -5.794 7.013 -7.574 1.00 20.41 H new ATOM 0 HB3 ALA A 34 -5.705 8.570 -8.430 1.00 20.41 H new ATOM 214 N SER A 35 -4.733 10.974 -7.035 1.00 0.32 N ATOM 215 CA SER A 35 -4.023 12.248 -7.267 1.00 62.45 C ATOM 216 C SER A 35 -3.510 12.887 -5.952 1.00 13.30 C ATOM 217 O SER A 35 -2.587 13.705 -5.976 1.00 24.10 O ATOM 218 CB SER A 35 -4.964 13.217 -8.019 1.00 35.14 C ATOM 219 OG SER A 35 -5.474 12.614 -9.204 1.00 51.32 O ATOM 0 H SER A 35 -5.709 10.997 -7.329 1.00 0.32 H new ATOM 0 HA SER A 35 -3.140 12.042 -7.872 1.00 62.45 H new ATOM 0 HB2 SER A 35 -5.790 13.506 -7.369 1.00 35.14 H new ATOM 0 HB3 SER A 35 -4.425 14.129 -8.274 1.00 35.14 H new ATOM 0 HG SER A 35 -6.068 13.244 -9.662 1.00 51.32 H new ATOM 225 N GLU A 36 -4.100 12.481 -4.811 1.00 0.22 N ATOM 226 CA GLU A 36 -3.750 13.016 -3.484 1.00 32.13 C ATOM 227 C GLU A 36 -2.608 12.229 -2.813 1.00 15.03 C ATOM 228 O GLU A 36 -2.238 12.533 -1.672 1.00 73.41 O ATOM 229 CB GLU A 36 -5.006 13.012 -2.576 1.00 20.02 C ATOM 230 CG GLU A 36 -6.147 13.927 -3.062 1.00 4.14 C ATOM 231 CD GLU A 36 -5.711 15.398 -3.190 1.00 62.22 C ATOM 232 OE1 GLU A 36 -5.561 16.070 -2.144 1.00 31.33 O ATOM 233 OE2 GLU A 36 -5.493 15.884 -4.326 1.00 3.20 O ATOM 0 H GLU A 36 -4.833 11.772 -4.785 1.00 0.22 H new ATOM 0 HA GLU A 36 -3.393 14.036 -3.624 1.00 32.13 H new ATOM 0 HB2 GLU A 36 -5.382 11.992 -2.501 1.00 20.02 H new ATOM 0 HB3 GLU A 36 -4.714 13.318 -1.572 1.00 20.02 H new ATOM 0 HG2 GLU A 36 -6.506 13.573 -4.028 1.00 4.14 H new ATOM 0 HG3 GLU A 36 -6.984 13.859 -2.367 1.00 4.14 H new ATOM 240 N TYR A 37 -2.057 11.202 -3.499 1.00 52.25 N ATOM 241 CA TYR A 37 -0.937 10.391 -2.958 1.00 23.43 C ATOM 242 C TYR A 37 0.170 10.217 -4.016 1.00 11.41 C ATOM 243 O TYR A 37 -0.118 10.103 -5.208 1.00 24.14 O ATOM 244 CB TYR A 37 -1.458 9.024 -2.443 1.00 60.34 C ATOM 245 CG TYR A 37 -2.474 9.153 -1.294 1.00 40.21 C ATOM 246 CD1 TYR A 37 -2.050 9.331 0.019 1.00 22.10 C ATOM 247 CD2 TYR A 37 -3.851 9.146 -1.532 1.00 54.34 C ATOM 248 CE1 TYR A 37 -2.953 9.497 1.053 1.00 2.33 C ATOM 249 CE2 TYR A 37 -4.755 9.301 -0.503 1.00 72.51 C ATOM 250 CZ TYR A 37 -4.305 9.478 0.787 1.00 32.14 C ATOM 251 OH TYR A 37 -5.212 9.641 1.815 1.00 23.31 O ATOM 0 H TYR A 37 -2.368 10.914 -4.427 1.00 52.25 H new ATOM 0 HA TYR A 37 -0.499 10.919 -2.111 1.00 23.43 H new ATOM 0 HB2 TYR A 37 -1.921 8.485 -3.269 1.00 60.34 H new ATOM 0 HB3 TYR A 37 -0.612 8.425 -2.105 1.00 60.34 H new ATOM 0 HD1 TYR A 37 -0.992 9.340 0.236 1.00 22.10 H new ATOM 0 HD2 TYR A 37 -4.214 9.017 -2.541 1.00 54.34 H new ATOM 0 HE1 TYR A 37 -2.601 9.641 2.064 1.00 2.33 H new ATOM 0 HE2 TYR A 37 -5.815 9.284 -0.708 1.00 72.51 H new ATOM 0 HH TYR A 37 -6.123 9.603 1.456 1.00 23.31 H new ATOM 261 N THR A 38 1.442 10.195 -3.558 1.00 0.53 N ATOM 262 CA THR A 38 2.634 10.164 -4.433 1.00 1.54 C ATOM 263 C THR A 38 3.397 8.831 -4.272 1.00 22.31 C ATOM 264 O THR A 38 3.662 8.384 -3.148 1.00 14.53 O ATOM 265 CB THR A 38 3.575 11.395 -4.155 1.00 52.42 C ATOM 266 OG1 THR A 38 4.685 11.395 -5.068 1.00 14.41 O ATOM 267 CG2 THR A 38 4.103 11.453 -2.712 1.00 63.42 C ATOM 0 H THR A 38 1.671 10.198 -2.564 1.00 0.53 H new ATOM 0 HA THR A 38 2.295 10.235 -5.467 1.00 1.54 H new ATOM 0 HB THR A 38 2.958 12.281 -4.306 1.00 52.42 H new ATOM 0 HG1 THR A 38 5.260 12.167 -4.884 1.00 14.41 H new ATOM 0 HG21 THR A 38 4.744 12.327 -2.594 1.00 63.42 H new ATOM 0 HG22 THR A 38 3.264 11.523 -2.020 1.00 63.42 H new ATOM 0 HG23 THR A 38 4.676 10.551 -2.498 1.00 63.42 H new ATOM 275 N LYS A 39 3.708 8.191 -5.418 1.00 73.42 N ATOM 276 CA LYS A 39 4.328 6.850 -5.482 1.00 3.10 C ATOM 277 C LYS A 39 5.803 6.936 -5.099 1.00 35.33 C ATOM 278 O LYS A 39 6.599 7.498 -5.854 1.00 10.51 O ATOM 279 CB LYS A 39 4.192 6.280 -6.923 1.00 55.23 C ATOM 280 CG LYS A 39 4.462 4.760 -7.066 1.00 74.21 C ATOM 281 CD LYS A 39 4.537 4.309 -8.553 1.00 74.32 C ATOM 282 CE LYS A 39 4.163 2.832 -8.763 1.00 62.30 C ATOM 283 NZ LYS A 39 2.709 2.594 -8.540 1.00 20.02 N ATOM 0 H LYS A 39 3.533 8.596 -6.338 1.00 73.42 H new ATOM 0 HA LYS A 39 3.818 6.189 -4.781 1.00 3.10 H new ATOM 0 HB2 LYS A 39 3.185 6.488 -7.284 1.00 55.23 H new ATOM 0 HB3 LYS A 39 4.882 6.817 -7.574 1.00 55.23 H new ATOM 0 HG2 LYS A 39 5.398 4.511 -6.566 1.00 74.21 H new ATOM 0 HG3 LYS A 39 3.673 4.204 -6.560 1.00 74.21 H new ATOM 0 HD2 LYS A 39 3.870 4.933 -9.148 1.00 74.32 H new ATOM 0 HD3 LYS A 39 5.548 4.477 -8.925 1.00 74.32 H new ATOM 0 HE2 LYS A 39 4.430 2.530 -9.776 1.00 62.30 H new ATOM 0 HE3 LYS A 39 4.742 2.210 -8.081 1.00 62.30 H new ATOM 0 HZ1 LYS A 39 2.581 1.730 -7.975 1.00 20.02 H new ATOM 0 HZ2 LYS A 39 2.299 3.404 -8.032 1.00 20.02 H new ATOM 0 HZ3 LYS A 39 2.231 2.482 -9.457 1.00 20.02 H new ATOM 297 N ILE A 40 6.173 6.393 -3.932 1.00 20.13 N ATOM 298 CA ILE A 40 7.574 6.448 -3.456 1.00 51.33 C ATOM 299 C ILE A 40 8.312 5.126 -3.714 1.00 70.43 C ATOM 300 O ILE A 40 9.537 5.057 -3.568 1.00 42.45 O ATOM 301 CB ILE A 40 7.669 6.837 -1.939 1.00 3.40 C ATOM 302 CG1 ILE A 40 6.923 5.802 -1.035 1.00 50.44 C ATOM 303 CG2 ILE A 40 7.129 8.269 -1.726 1.00 30.04 C ATOM 304 CD1 ILE A 40 7.129 5.973 0.463 1.00 63.51 C ATOM 0 H ILE A 40 5.533 5.913 -3.300 1.00 20.13 H new ATOM 0 HA ILE A 40 8.063 7.233 -4.033 1.00 51.33 H new ATOM 0 HB ILE A 40 8.718 6.817 -1.642 1.00 3.40 H new ATOM 0 HG12 ILE A 40 5.856 5.864 -1.247 1.00 50.44 H new ATOM 0 HG13 ILE A 40 7.247 4.800 -1.317 1.00 50.44 H new ATOM 0 HG21 ILE A 40 7.199 8.531 -0.670 1.00 30.04 H new ATOM 0 HG22 ILE A 40 7.720 8.972 -2.314 1.00 30.04 H new ATOM 0 HG23 ILE A 40 6.087 8.316 -2.043 1.00 30.04 H new ATOM 0 HD11 ILE A 40 6.569 5.206 0.997 1.00 63.51 H new ATOM 0 HD12 ILE A 40 8.189 5.878 0.698 1.00 63.51 H new ATOM 0 HD13 ILE A 40 6.777 6.958 0.769 1.00 63.51 H new ATOM 316 N GLY A 41 7.556 4.089 -4.093 1.00 11.21 N ATOM 317 CA GLY A 41 8.111 2.770 -4.370 1.00 15.41 C ATOM 318 C GLY A 41 7.038 1.702 -4.418 1.00 30.41 C ATOM 319 O GLY A 41 5.828 2.001 -4.342 1.00 3.25 O ATOM 0 H GLY A 41 6.545 4.146 -4.215 1.00 11.21 H new ATOM 0 HA2 GLY A 41 8.643 2.793 -5.321 1.00 15.41 H new ATOM 0 HA3 GLY A 41 8.842 2.516 -3.602 1.00 15.41 H new ATOM 323 N THR A 42 7.477 0.452 -4.561 1.00 44.23 N ATOM 324 CA THR A 42 6.595 -0.719 -4.543 1.00 15.33 C ATOM 325 C THR A 42 7.228 -1.828 -3.689 1.00 42.12 C ATOM 326 O THR A 42 8.419 -2.132 -3.831 1.00 14.53 O ATOM 327 CB THR A 42 6.341 -1.238 -5.997 1.00 73.31 C ATOM 328 OG1 THR A 42 5.891 -0.147 -6.821 1.00 41.21 O ATOM 329 CG2 THR A 42 5.299 -2.376 -6.043 1.00 2.33 C ATOM 0 H THR A 42 8.461 0.220 -4.694 1.00 44.23 H new ATOM 0 HA THR A 42 5.637 -0.432 -4.109 1.00 15.33 H new ATOM 0 HB THR A 42 7.283 -1.640 -6.370 1.00 73.31 H new ATOM 0 HG1 THR A 42 4.927 -0.231 -6.977 1.00 41.21 H new ATOM 0 HG21 THR A 42 5.159 -2.700 -7.074 1.00 2.33 H new ATOM 0 HG22 THR A 42 5.650 -3.216 -5.443 1.00 2.33 H new ATOM 0 HG23 THR A 42 4.350 -2.017 -5.644 1.00 2.33 H new ATOM 337 N ILE A 43 6.418 -2.415 -2.799 1.00 53.25 N ATOM 338 CA ILE A 43 6.792 -3.589 -1.994 1.00 61.10 C ATOM 339 C ILE A 43 5.980 -4.812 -2.459 1.00 42.43 C ATOM 340 O ILE A 43 5.063 -4.699 -3.281 1.00 61.41 O ATOM 341 CB ILE A 43 6.577 -3.342 -0.445 1.00 52.03 C ATOM 342 CG1 ILE A 43 5.077 -3.041 -0.127 1.00 52.05 C ATOM 343 CG2 ILE A 43 7.505 -2.210 0.071 1.00 32.01 C ATOM 344 CD1 ILE A 43 4.746 -2.849 1.346 1.00 41.21 C ATOM 0 H ILE A 43 5.471 -2.085 -2.614 1.00 53.25 H new ATOM 0 HA ILE A 43 7.856 -3.774 -2.144 1.00 61.10 H new ATOM 0 HB ILE A 43 6.847 -4.256 0.083 1.00 52.03 H new ATOM 0 HG12 ILE A 43 4.782 -2.142 -0.668 1.00 52.05 H new ATOM 0 HG13 ILE A 43 4.470 -3.859 -0.514 1.00 52.05 H new ATOM 0 HG21 ILE A 43 7.338 -2.060 1.138 1.00 32.01 H new ATOM 0 HG22 ILE A 43 8.546 -2.487 -0.098 1.00 32.01 H new ATOM 0 HG23 ILE A 43 7.284 -1.286 -0.464 1.00 32.01 H new ATOM 0 HD11 ILE A 43 3.681 -2.646 1.456 1.00 41.21 H new ATOM 0 HD12 ILE A 43 5.001 -3.754 1.897 1.00 41.21 H new ATOM 0 HD13 ILE A 43 5.318 -2.010 1.741 1.00 41.21 H new ATOM 356 N SER A 44 6.349 -5.983 -1.943 1.00 20.52 N ATOM 357 CA SER A 44 5.673 -7.251 -2.239 1.00 1.34 C ATOM 358 C SER A 44 5.502 -8.049 -0.942 1.00 51.14 C ATOM 359 O SER A 44 6.029 -7.664 0.110 1.00 44.10 O ATOM 360 CB SER A 44 6.489 -8.036 -3.289 1.00 71.34 C ATOM 361 OG SER A 44 6.661 -7.285 -4.485 1.00 34.52 O ATOM 0 H SER A 44 7.134 -6.082 -1.300 1.00 20.52 H new ATOM 0 HA SER A 44 4.683 -7.065 -2.654 1.00 1.34 H new ATOM 0 HB2 SER A 44 7.465 -8.292 -2.876 1.00 71.34 H new ATOM 0 HB3 SER A 44 5.983 -8.974 -3.517 1.00 71.34 H new ATOM 0 HG SER A 44 7.183 -7.809 -5.128 1.00 34.52 H new ATOM 367 N THR A 45 4.741 -9.141 -1.012 1.00 22.23 N ATOM 368 CA THR A 45 4.482 -9.999 0.146 1.00 15.43 C ATOM 369 C THR A 45 5.636 -10.994 0.353 1.00 23.33 C ATOM 370 O THR A 45 6.336 -11.351 -0.599 1.00 21.22 O ATOM 371 CB THR A 45 3.136 -10.757 -0.028 1.00 3.42 C ATOM 372 OG1 THR A 45 3.169 -11.513 -1.238 1.00 74.31 O ATOM 373 CG2 THR A 45 1.936 -9.803 -0.064 1.00 4.33 C ATOM 0 H THR A 45 4.288 -9.456 -1.870 1.00 22.23 H new ATOM 0 HA THR A 45 4.411 -9.367 1.031 1.00 15.43 H new ATOM 0 HB THR A 45 3.015 -11.415 0.833 1.00 3.42 H new ATOM 0 HG1 THR A 45 3.082 -12.467 -1.030 1.00 74.31 H new ATOM 0 HG21 THR A 45 1.018 -10.378 -0.187 1.00 4.33 H new ATOM 0 HG22 THR A 45 1.890 -9.241 0.869 1.00 4.33 H new ATOM 0 HG23 THR A 45 2.046 -9.112 -0.899 1.00 4.33 H new ATOM 381 N THR A 46 5.833 -11.442 1.602 1.00 61.11 N ATOM 382 CA THR A 46 6.884 -12.428 1.950 1.00 53.22 C ATOM 383 C THR A 46 6.501 -13.879 1.500 1.00 33.45 C ATOM 384 O THR A 46 7.238 -14.840 1.736 1.00 11.53 O ATOM 385 CB THR A 46 7.182 -12.343 3.486 1.00 24.23 C ATOM 386 OG1 THR A 46 7.432 -10.973 3.822 1.00 15.40 O ATOM 387 CG2 THR A 46 8.406 -13.165 3.932 1.00 43.31 C ATOM 0 H THR A 46 5.275 -11.137 2.400 1.00 61.11 H new ATOM 0 HA THR A 46 7.794 -12.181 1.403 1.00 53.22 H new ATOM 0 HB THR A 46 6.311 -12.755 3.996 1.00 24.23 H new ATOM 0 HG1 THR A 46 6.685 -10.625 4.352 1.00 15.40 H new ATOM 0 HG21 THR A 46 8.546 -13.055 5.007 1.00 43.31 H new ATOM 0 HG22 THR A 46 8.245 -14.216 3.693 1.00 43.31 H new ATOM 0 HG23 THR A 46 9.294 -12.807 3.412 1.00 43.31 H new ATOM 395 N GLY A 47 5.352 -14.019 0.812 1.00 71.24 N ATOM 396 CA GLY A 47 4.955 -15.290 0.207 1.00 14.43 C ATOM 397 C GLY A 47 3.546 -15.250 -0.353 1.00 1.12 C ATOM 398 O GLY A 47 2.898 -14.197 -0.351 1.00 64.03 O ATOM 0 H GLY A 47 4.685 -13.261 0.665 1.00 71.24 H new ATOM 0 HA2 GLY A 47 5.653 -15.543 -0.591 1.00 14.43 H new ATOM 0 HA3 GLY A 47 5.024 -16.081 0.953 1.00 14.43 H new ATOM 402 N GLU A 48 3.071 -16.407 -0.836 1.00 3.52 N ATOM 403 CA GLU A 48 1.684 -16.589 -1.279 1.00 62.12 C ATOM 404 C GLU A 48 0.801 -16.810 -0.036 1.00 61.33 C ATOM 405 O GLU A 48 0.439 -17.943 0.312 1.00 23.25 O ATOM 406 CB GLU A 48 1.601 -17.771 -2.281 1.00 4.55 C ATOM 407 CG GLU A 48 2.542 -17.635 -3.502 1.00 70.42 C ATOM 408 CD GLU A 48 2.349 -18.739 -4.552 1.00 32.55 C ATOM 409 OE1 GLU A 48 1.423 -18.632 -5.380 1.00 15.33 O ATOM 410 OE2 GLU A 48 3.119 -19.725 -4.555 1.00 24.43 O ATOM 0 H GLU A 48 3.643 -17.247 -0.930 1.00 3.52 H new ATOM 0 HA GLU A 48 1.323 -15.704 -1.803 1.00 62.12 H new ATOM 0 HB2 GLU A 48 1.838 -18.696 -1.755 1.00 4.55 H new ATOM 0 HB3 GLU A 48 0.574 -17.860 -2.636 1.00 4.55 H new ATOM 0 HG2 GLU A 48 2.377 -16.665 -3.972 1.00 70.42 H new ATOM 0 HG3 GLU A 48 3.576 -17.650 -3.157 1.00 70.42 H new ATOM 417 N MET A 49 0.527 -15.695 0.661 1.00 31.11 N ATOM 418 CA MET A 49 -0.114 -15.688 1.987 1.00 54.15 C ATOM 419 C MET A 49 -1.549 -15.166 1.880 1.00 54.23 C ATOM 420 O MET A 49 -1.857 -14.374 0.975 1.00 75.33 O ATOM 421 CB MET A 49 0.724 -14.806 2.957 1.00 72.34 C ATOM 422 CG MET A 49 2.214 -15.196 3.031 1.00 12.42 C ATOM 423 SD MET A 49 3.232 -14.075 4.020 1.00 51.42 S ATOM 424 CE MET A 49 2.891 -12.484 3.281 1.00 63.21 C ATOM 0 H MET A 49 0.747 -14.761 0.315 1.00 31.11 H new ATOM 0 HA MET A 49 -0.155 -16.705 2.377 1.00 54.15 H new ATOM 0 HB2 MET A 49 0.647 -13.765 2.643 1.00 72.34 H new ATOM 0 HB3 MET A 49 0.292 -14.871 3.956 1.00 72.34 H new ATOM 0 HG2 MET A 49 2.294 -16.201 3.446 1.00 12.42 H new ATOM 0 HG3 MET A 49 2.617 -15.236 2.019 1.00 12.42 H new ATOM 0 HE1 MET A 49 3.825 -11.939 3.144 1.00 63.21 H new ATOM 0 HE2 MET A 49 2.409 -12.628 2.314 1.00 63.21 H new ATOM 0 HE3 MET A 49 2.231 -11.913 3.934 1.00 63.21 H new ATOM 434 N SER A 50 -2.413 -15.622 2.810 1.00 11.23 N ATOM 435 CA SER A 50 -3.846 -15.254 2.869 1.00 53.32 C ATOM 436 C SER A 50 -4.003 -13.715 2.920 1.00 61.11 C ATOM 437 O SER A 50 -3.174 -13.072 3.560 1.00 3.12 O ATOM 438 CB SER A 50 -4.493 -15.908 4.113 1.00 43.30 C ATOM 439 OG SER A 50 -4.265 -17.307 4.138 1.00 3.45 O ATOM 0 H SER A 50 -2.133 -16.264 3.551 1.00 11.23 H new ATOM 0 HA SER A 50 -4.350 -15.617 1.973 1.00 53.32 H new ATOM 0 HB2 SER A 50 -4.086 -15.455 5.017 1.00 43.30 H new ATOM 0 HB3 SER A 50 -5.565 -15.712 4.113 1.00 43.30 H new ATOM 0 HG SER A 50 -4.684 -17.692 4.936 1.00 3.45 H new ATOM 445 N PRO A 51 -5.061 -13.108 2.265 1.00 44.33 N ATOM 446 CA PRO A 51 -5.165 -11.636 2.047 1.00 42.41 C ATOM 447 C PRO A 51 -4.881 -10.795 3.305 1.00 35.52 C ATOM 448 O PRO A 51 -4.081 -9.876 3.244 1.00 52.11 O ATOM 449 CB PRO A 51 -6.622 -11.444 1.562 1.00 45.12 C ATOM 450 CG PRO A 51 -6.974 -12.739 0.911 1.00 14.24 C ATOM 451 CD PRO A 51 -6.249 -13.807 1.708 1.00 34.11 C ATOM 0 HA PRO A 51 -4.414 -11.290 1.337 1.00 42.41 H new ATOM 0 HB2 PRO A 51 -7.291 -11.223 2.394 1.00 45.12 H new ATOM 0 HB3 PRO A 51 -6.700 -10.613 0.861 1.00 45.12 H new ATOM 0 HG2 PRO A 51 -8.051 -12.904 0.924 1.00 14.24 H new ATOM 0 HG3 PRO A 51 -6.662 -12.750 -0.133 1.00 14.24 H new ATOM 0 HD2 PRO A 51 -6.881 -14.210 2.500 1.00 34.11 H new ATOM 0 HD3 PRO A 51 -5.957 -14.645 1.076 1.00 34.11 H new ATOM 459 N LEU A 52 -5.504 -11.159 4.442 1.00 25.13 N ATOM 460 CA LEU A 52 -5.325 -10.446 5.727 1.00 32.14 C ATOM 461 C LEU A 52 -3.873 -10.559 6.234 1.00 32.24 C ATOM 462 O LEU A 52 -3.272 -9.553 6.598 1.00 64.15 O ATOM 463 CB LEU A 52 -6.311 -10.979 6.792 1.00 44.30 C ATOM 464 CG LEU A 52 -6.259 -10.281 8.191 1.00 11.40 C ATOM 465 CD1 LEU A 52 -6.588 -8.772 8.104 1.00 71.31 C ATOM 466 CD2 LEU A 52 -7.179 -10.998 9.198 1.00 64.43 C ATOM 0 H LEU A 52 -6.143 -11.952 4.499 1.00 25.13 H new ATOM 0 HA LEU A 52 -5.539 -9.392 5.552 1.00 32.14 H new ATOM 0 HB2 LEU A 52 -7.323 -10.885 6.399 1.00 44.30 H new ATOM 0 HB3 LEU A 52 -6.121 -12.043 6.933 1.00 44.30 H new ATOM 0 HG LEU A 52 -5.234 -10.359 8.552 1.00 11.40 H new ATOM 0 HD11 LEU A 52 -6.539 -8.331 9.100 1.00 71.31 H new ATOM 0 HD12 LEU A 52 -5.866 -8.279 7.453 1.00 71.31 H new ATOM 0 HD13 LEU A 52 -7.591 -8.641 7.698 1.00 71.31 H new ATOM 0 HD21 LEU A 52 -7.125 -10.494 10.163 1.00 64.43 H new ATOM 0 HD22 LEU A 52 -8.206 -10.975 8.833 1.00 64.43 H new ATOM 0 HD23 LEU A 52 -6.858 -12.033 9.311 1.00 64.43 H new ATOM 478 N ASP A 53 -3.313 -11.784 6.218 1.00 4.32 N ATOM 479 CA ASP A 53 -1.911 -12.039 6.647 1.00 73.15 C ATOM 480 C ASP A 53 -0.915 -11.239 5.770 1.00 73.31 C ATOM 481 O ASP A 53 0.098 -10.724 6.261 1.00 71.34 O ATOM 482 CB ASP A 53 -1.595 -13.556 6.566 1.00 64.41 C ATOM 483 CG ASP A 53 -0.204 -13.922 7.137 1.00 43.33 C ATOM 484 OD1 ASP A 53 -0.089 -14.121 8.368 1.00 12.03 O ATOM 485 OD2 ASP A 53 0.774 -14.032 6.366 1.00 33.04 O ATOM 0 H ASP A 53 -3.808 -12.622 5.912 1.00 4.32 H new ATOM 0 HA ASP A 53 -1.802 -11.708 7.680 1.00 73.15 H new ATOM 0 HB2 ASP A 53 -2.361 -14.109 7.110 1.00 64.41 H new ATOM 0 HB3 ASP A 53 -1.649 -13.876 5.526 1.00 64.41 H new ATOM 490 N ALA A 54 -1.262 -11.133 4.477 1.00 64.21 N ATOM 491 CA ALA A 54 -0.499 -10.387 3.471 1.00 25.41 C ATOM 492 C ALA A 54 -0.608 -8.874 3.739 1.00 53.12 C ATOM 493 O ALA A 54 0.378 -8.157 3.631 1.00 64.35 O ATOM 494 CB ALA A 54 -1.003 -10.746 2.057 1.00 31.42 C ATOM 0 H ALA A 54 -2.099 -11.574 4.097 1.00 64.21 H new ATOM 0 HA ALA A 54 0.553 -10.663 3.535 1.00 25.41 H new ATOM 0 HB1 ALA A 54 -0.432 -10.188 1.315 1.00 31.42 H new ATOM 0 HB2 ALA A 54 -0.875 -11.815 1.886 1.00 31.42 H new ATOM 0 HB3 ALA A 54 -2.059 -10.489 1.971 1.00 31.42 H new ATOM 500 N ARG A 55 -1.816 -8.419 4.137 1.00 53.12 N ATOM 501 CA ARG A 55 -2.085 -7.002 4.471 1.00 2.33 C ATOM 502 C ARG A 55 -1.196 -6.553 5.636 1.00 21.12 C ATOM 503 O ARG A 55 -0.550 -5.532 5.528 1.00 65.43 O ATOM 504 CB ARG A 55 -3.581 -6.780 4.828 1.00 24.53 C ATOM 505 CG ARG A 55 -4.550 -6.885 3.629 1.00 44.44 C ATOM 506 CD ARG A 55 -6.013 -7.091 4.063 1.00 62.02 C ATOM 507 NE ARG A 55 -6.558 -5.928 4.794 1.00 23.32 N ATOM 508 CZ ARG A 55 -7.737 -5.340 4.553 1.00 3.32 C ATOM 509 NH1 ARG A 55 -8.544 -5.783 3.588 1.00 63.23 N ATOM 510 NH2 ARG A 55 -8.114 -4.303 5.274 1.00 74.52 N ATOM 0 H ARG A 55 -2.632 -9.023 4.236 1.00 53.12 H new ATOM 0 HA ARG A 55 -1.854 -6.402 3.591 1.00 2.33 H new ATOM 0 HB2 ARG A 55 -3.874 -7.512 5.581 1.00 24.53 H new ATOM 0 HB3 ARG A 55 -3.691 -5.795 5.282 1.00 24.53 H new ATOM 0 HG2 ARG A 55 -4.478 -5.978 3.028 1.00 44.44 H new ATOM 0 HG3 ARG A 55 -4.244 -7.715 2.992 1.00 44.44 H new ATOM 0 HD2 ARG A 55 -6.626 -7.282 3.182 1.00 62.02 H new ATOM 0 HD3 ARG A 55 -6.079 -7.976 4.695 1.00 62.02 H new ATOM 0 HE ARG A 55 -5.988 -5.540 5.546 1.00 23.32 H new ATOM 0 HH11 ARG A 55 -8.267 -6.583 3.019 1.00 63.23 H new ATOM 0 HH12 ARG A 55 -9.438 -5.322 3.419 1.00 63.23 H new ATOM 0 HH21 ARG A 55 -7.508 -3.949 6.014 1.00 74.52 H new ATOM 0 HH22 ARG A 55 -9.012 -3.854 5.092 1.00 74.52 H new ATOM 524 N GLU A 56 -1.149 -7.373 6.712 1.00 22.12 N ATOM 525 CA GLU A 56 -0.342 -7.099 7.938 1.00 34.54 C ATOM 526 C GLU A 56 1.157 -6.977 7.598 1.00 35.42 C ATOM 527 O GLU A 56 1.870 -6.126 8.142 1.00 72.05 O ATOM 528 CB GLU A 56 -0.538 -8.235 8.992 1.00 54.34 C ATOM 529 CG GLU A 56 -2.000 -8.578 9.328 1.00 64.21 C ATOM 530 CD GLU A 56 -2.811 -7.377 9.836 1.00 11.02 C ATOM 531 OE1 GLU A 56 -2.640 -6.996 11.016 1.00 5.22 O ATOM 532 OE2 GLU A 56 -3.613 -6.798 9.065 1.00 52.33 O ATOM 0 H GLU A 56 -1.670 -8.249 6.760 1.00 22.12 H new ATOM 0 HA GLU A 56 -0.690 -6.154 8.355 1.00 34.54 H new ATOM 0 HB2 GLU A 56 -0.046 -9.136 8.626 1.00 54.34 H new ATOM 0 HB3 GLU A 56 -0.030 -7.946 9.912 1.00 54.34 H new ATOM 0 HG2 GLU A 56 -2.483 -8.982 8.439 1.00 64.21 H new ATOM 0 HG3 GLU A 56 -2.016 -9.363 10.084 1.00 64.21 H new ATOM 539 N ASP A 57 1.593 -7.852 6.676 1.00 64.34 N ATOM 540 CA ASP A 57 2.974 -7.892 6.149 1.00 1.24 C ATOM 541 C ASP A 57 3.315 -6.571 5.427 1.00 44.21 C ATOM 542 O ASP A 57 4.340 -5.928 5.698 1.00 30.51 O ATOM 543 CB ASP A 57 3.105 -9.107 5.184 1.00 32.41 C ATOM 544 CG ASP A 57 4.496 -9.260 4.557 1.00 35.03 C ATOM 545 OD1 ASP A 57 5.446 -9.577 5.296 1.00 75.15 O ATOM 546 OD2 ASP A 57 4.647 -9.080 3.326 1.00 31.10 O ATOM 0 H ASP A 57 0.988 -8.564 6.267 1.00 64.34 H new ATOM 0 HA ASP A 57 3.681 -8.007 6.971 1.00 1.24 H new ATOM 0 HB2 ASP A 57 2.862 -10.019 5.730 1.00 32.41 H new ATOM 0 HB3 ASP A 57 2.368 -9.006 4.387 1.00 32.41 H new ATOM 551 N LEU A 58 2.392 -6.167 4.542 1.00 35.13 N ATOM 552 CA LEU A 58 2.505 -4.943 3.734 1.00 54.34 C ATOM 553 C LEU A 58 2.349 -3.667 4.604 1.00 1.32 C ATOM 554 O LEU A 58 2.913 -2.625 4.269 1.00 52.52 O ATOM 555 CB LEU A 58 1.455 -4.994 2.596 1.00 55.12 C ATOM 556 CG LEU A 58 1.631 -6.175 1.584 1.00 5.25 C ATOM 557 CD1 LEU A 58 0.400 -6.340 0.671 1.00 12.04 C ATOM 558 CD2 LEU A 58 2.926 -6.034 0.757 1.00 11.23 C ATOM 0 H LEU A 58 1.534 -6.689 4.365 1.00 35.13 H new ATOM 0 HA LEU A 58 3.502 -4.893 3.296 1.00 54.34 H new ATOM 0 HB2 LEU A 58 0.462 -5.062 3.041 1.00 55.12 H new ATOM 0 HB3 LEU A 58 1.493 -4.055 2.045 1.00 55.12 H new ATOM 0 HG LEU A 58 1.719 -7.085 2.177 1.00 5.25 H new ATOM 0 HD11 LEU A 58 0.565 -7.170 -0.015 1.00 12.04 H new ATOM 0 HD12 LEU A 58 -0.481 -6.542 1.281 1.00 12.04 H new ATOM 0 HD13 LEU A 58 0.244 -5.424 0.101 1.00 12.04 H new ATOM 0 HD21 LEU A 58 3.010 -6.874 0.067 1.00 11.23 H new ATOM 0 HD22 LEU A 58 2.898 -5.102 0.193 1.00 11.23 H new ATOM 0 HD23 LEU A 58 3.786 -6.027 1.426 1.00 11.23 H new ATOM 570 N ILE A 59 1.595 -3.769 5.730 1.00 31.42 N ATOM 571 CA ILE A 59 1.480 -2.674 6.725 1.00 3.13 C ATOM 572 C ILE A 59 2.833 -2.479 7.403 1.00 73.45 C ATOM 573 O ILE A 59 3.312 -1.365 7.491 1.00 22.31 O ATOM 574 CB ILE A 59 0.385 -2.931 7.846 1.00 24.53 C ATOM 575 CG1 ILE A 59 -1.043 -3.010 7.243 1.00 44.44 C ATOM 576 CG2 ILE A 59 0.429 -1.838 8.953 1.00 1.13 C ATOM 577 CD1 ILE A 59 -2.138 -3.403 8.227 1.00 70.13 C ATOM 0 H ILE A 59 1.057 -4.602 5.970 1.00 31.42 H new ATOM 0 HA ILE A 59 1.165 -1.788 6.174 1.00 3.13 H new ATOM 0 HB ILE A 59 0.624 -3.893 8.299 1.00 24.53 H new ATOM 0 HG12 ILE A 59 -1.293 -2.040 6.813 1.00 44.44 H new ATOM 0 HG13 ILE A 59 -1.036 -3.730 6.424 1.00 44.44 H new ATOM 0 HG21 ILE A 59 -0.335 -2.048 9.702 1.00 1.13 H new ATOM 0 HG22 ILE A 59 1.411 -1.838 9.426 1.00 1.13 H new ATOM 0 HG23 ILE A 59 0.241 -0.861 8.507 1.00 1.13 H new ATOM 0 HD11 ILE A 59 -3.098 -3.431 7.711 1.00 70.13 H new ATOM 0 HD12 ILE A 59 -1.920 -4.388 8.640 1.00 70.13 H new ATOM 0 HD13 ILE A 59 -2.181 -2.672 9.034 1.00 70.13 H new ATOM 589 N LYS A 60 3.430 -3.592 7.867 1.00 64.02 N ATOM 590 CA LYS A 60 4.724 -3.579 8.576 1.00 42.50 C ATOM 591 C LYS A 60 5.824 -2.951 7.696 1.00 40.42 C ATOM 592 O LYS A 60 6.545 -2.047 8.140 1.00 41.43 O ATOM 593 CB LYS A 60 5.109 -5.025 9.000 1.00 65.53 C ATOM 594 CG LYS A 60 6.462 -5.146 9.744 1.00 71.13 C ATOM 595 CD LYS A 60 6.729 -6.567 10.300 1.00 62.11 C ATOM 596 CE LYS A 60 8.103 -6.691 10.993 1.00 62.13 C ATOM 597 NZ LYS A 60 8.248 -5.750 12.138 1.00 24.41 N ATOM 0 H LYS A 60 3.030 -4.524 7.762 1.00 64.02 H new ATOM 0 HA LYS A 60 4.627 -2.967 9.473 1.00 42.50 H new ATOM 0 HB2 LYS A 60 4.322 -5.422 9.640 1.00 65.53 H new ATOM 0 HB3 LYS A 60 5.143 -5.653 8.110 1.00 65.53 H new ATOM 0 HG2 LYS A 60 7.269 -4.872 9.064 1.00 71.13 H new ATOM 0 HG3 LYS A 60 6.482 -4.431 10.567 1.00 71.13 H new ATOM 0 HD2 LYS A 60 5.944 -6.827 11.010 1.00 62.11 H new ATOM 0 HD3 LYS A 60 6.672 -7.288 9.484 1.00 62.11 H new ATOM 0 HE2 LYS A 60 8.237 -7.713 11.347 1.00 62.13 H new ATOM 0 HE3 LYS A 60 8.892 -6.499 10.266 1.00 62.13 H new ATOM 0 HZ1 LYS A 60 9.143 -5.940 12.633 1.00 24.41 H new ATOM 0 HZ2 LYS A 60 8.248 -4.772 11.785 1.00 24.41 H new ATOM 0 HZ3 LYS A 60 7.454 -5.880 12.797 1.00 24.41 H new ATOM 611 N LYS A 61 5.906 -3.417 6.438 1.00 42.10 N ATOM 612 CA LYS A 61 6.900 -2.925 5.464 1.00 4.30 C ATOM 613 C LYS A 61 6.681 -1.433 5.131 1.00 1.35 C ATOM 614 O LYS A 61 7.609 -0.627 5.266 1.00 21.01 O ATOM 615 CB LYS A 61 6.857 -3.803 4.188 1.00 13.22 C ATOM 616 CG LYS A 61 7.331 -5.256 4.416 1.00 64.12 C ATOM 617 CD LYS A 61 7.115 -6.174 3.189 1.00 64.10 C ATOM 618 CE LYS A 61 7.687 -7.586 3.422 1.00 62.41 C ATOM 619 NZ LYS A 61 7.373 -8.519 2.309 1.00 24.52 N ATOM 0 H LYS A 61 5.290 -4.141 6.068 1.00 42.10 H new ATOM 0 HA LYS A 61 7.891 -3.003 5.910 1.00 4.30 H new ATOM 0 HB2 LYS A 61 5.837 -3.819 3.803 1.00 13.22 H new ATOM 0 HB3 LYS A 61 7.480 -3.343 3.421 1.00 13.22 H new ATOM 0 HG2 LYS A 61 8.390 -5.248 4.672 1.00 64.12 H new ATOM 0 HG3 LYS A 61 6.799 -5.674 5.271 1.00 64.12 H new ATOM 0 HD2 LYS A 61 6.049 -6.245 2.971 1.00 64.10 H new ATOM 0 HD3 LYS A 61 7.590 -5.729 2.314 1.00 64.10 H new ATOM 0 HE2 LYS A 61 8.768 -7.521 3.543 1.00 62.41 H new ATOM 0 HE3 LYS A 61 7.286 -7.988 4.352 1.00 62.41 H new ATOM 0 HZ1 LYS A 61 7.134 -9.454 2.697 1.00 24.52 H new ATOM 0 HZ2 LYS A 61 6.565 -8.153 1.766 1.00 24.52 H new ATOM 0 HZ3 LYS A 61 8.200 -8.604 1.684 1.00 24.52 H new ATOM 633 N ALA A 62 5.443 -1.073 4.752 1.00 60.21 N ATOM 634 CA ALA A 62 5.100 0.313 4.359 1.00 71.44 C ATOM 635 C ALA A 62 5.261 1.300 5.527 1.00 71.24 C ATOM 636 O ALA A 62 5.723 2.418 5.330 1.00 4.41 O ATOM 637 CB ALA A 62 3.677 0.379 3.801 1.00 31.15 C ATOM 0 H ALA A 62 4.657 -1.722 4.708 1.00 60.21 H new ATOM 0 HA ALA A 62 5.801 0.609 3.579 1.00 71.44 H new ATOM 0 HB1 ALA A 62 3.444 1.406 3.518 1.00 31.15 H new ATOM 0 HB2 ALA A 62 3.599 -0.265 2.925 1.00 31.15 H new ATOM 0 HB3 ALA A 62 2.972 0.044 4.562 1.00 31.15 H new ATOM 643 N ASP A 63 4.898 0.859 6.741 1.00 54.42 N ATOM 644 CA ASP A 63 4.987 1.689 7.965 1.00 30.42 C ATOM 645 C ASP A 63 6.456 1.930 8.330 1.00 23.32 C ATOM 646 O ASP A 63 6.825 3.043 8.725 1.00 64.12 O ATOM 647 CB ASP A 63 4.241 1.024 9.150 1.00 14.34 C ATOM 648 CG ASP A 63 4.350 1.813 10.471 1.00 21.14 C ATOM 649 OD1 ASP A 63 3.607 2.801 10.656 1.00 44.54 O ATOM 650 OD2 ASP A 63 5.171 1.438 11.338 1.00 13.34 O ATOM 0 H ASP A 63 4.535 -0.079 6.908 1.00 54.42 H new ATOM 0 HA ASP A 63 4.507 2.646 7.762 1.00 30.42 H new ATOM 0 HB2 ASP A 63 3.189 0.913 8.889 1.00 14.34 H new ATOM 0 HB3 ASP A 63 4.639 0.021 9.302 1.00 14.34 H new ATOM 655 N GLU A 64 7.286 0.878 8.172 1.00 2.20 N ATOM 656 CA GLU A 64 8.751 0.979 8.346 1.00 41.55 C ATOM 657 C GLU A 64 9.318 2.030 7.361 1.00 44.14 C ATOM 658 O GLU A 64 10.143 2.868 7.736 1.00 22.44 O ATOM 659 CB GLU A 64 9.409 -0.424 8.143 1.00 11.34 C ATOM 660 CG GLU A 64 10.830 -0.630 8.739 1.00 21.21 C ATOM 661 CD GLU A 64 11.966 0.094 7.987 1.00 40.53 C ATOM 662 OE1 GLU A 64 12.354 -0.374 6.896 1.00 13.14 O ATOM 663 OE2 GLU A 64 12.482 1.122 8.486 1.00 3.24 O ATOM 0 H GLU A 64 6.964 -0.057 7.923 1.00 2.20 H new ATOM 0 HA GLU A 64 8.984 1.308 9.359 1.00 41.55 H new ATOM 0 HB2 GLU A 64 8.748 -1.174 8.577 1.00 11.34 H new ATOM 0 HB3 GLU A 64 9.458 -0.623 7.073 1.00 11.34 H new ATOM 0 HG2 GLU A 64 10.826 -0.289 9.774 1.00 21.21 H new ATOM 0 HG3 GLU A 64 11.049 -1.698 8.756 1.00 21.21 H new ATOM 670 N LYS A 65 8.818 2.003 6.105 1.00 1.14 N ATOM 671 CA LYS A 65 9.218 2.981 5.064 1.00 54.01 C ATOM 672 C LYS A 65 8.471 4.337 5.235 1.00 33.45 C ATOM 673 O LYS A 65 8.717 5.280 4.478 1.00 1.42 O ATOM 674 CB LYS A 65 8.977 2.393 3.641 1.00 74.41 C ATOM 675 CG LYS A 65 9.585 0.984 3.392 1.00 40.12 C ATOM 676 CD LYS A 65 11.081 0.875 3.781 1.00 61.41 C ATOM 677 CE LYS A 65 11.666 -0.526 3.501 1.00 52.55 C ATOM 678 NZ LYS A 65 13.060 -0.667 4.002 1.00 25.24 N ATOM 0 H LYS A 65 8.136 1.315 5.786 1.00 1.14 H new ATOM 0 HA LYS A 65 10.284 3.177 5.184 1.00 54.01 H new ATOM 0 HB2 LYS A 65 7.903 2.343 3.464 1.00 74.41 H new ATOM 0 HB3 LYS A 65 9.390 3.084 2.906 1.00 74.41 H new ATOM 0 HG2 LYS A 65 9.016 0.247 3.959 1.00 40.12 H new ATOM 0 HG3 LYS A 65 9.473 0.731 2.338 1.00 40.12 H new ATOM 0 HD2 LYS A 65 11.652 1.620 3.227 1.00 61.41 H new ATOM 0 HD3 LYS A 65 11.195 1.108 4.840 1.00 61.41 H new ATOM 0 HE2 LYS A 65 11.035 -1.281 3.971 1.00 52.55 H new ATOM 0 HE3 LYS A 65 11.647 -0.717 2.428 1.00 52.55 H new ATOM 0 HZ1 LYS A 65 13.439 -1.592 3.717 1.00 25.24 H new ATOM 0 HZ2 LYS A 65 13.651 0.088 3.600 1.00 25.24 H new ATOM 0 HZ3 LYS A 65 13.065 -0.595 5.040 1.00 25.24 H new ATOM 692 N GLY A 66 7.551 4.418 6.229 1.00 2.32 N ATOM 693 CA GLY A 66 6.834 5.663 6.553 1.00 64.45 C ATOM 694 C GLY A 66 5.692 6.015 5.594 1.00 45.21 C ATOM 695 O GLY A 66 5.097 7.086 5.720 1.00 35.43 O ATOM 0 H GLY A 66 7.292 3.627 6.819 1.00 2.32 H new ATOM 0 HA2 GLY A 66 6.430 5.581 7.562 1.00 64.45 H new ATOM 0 HA3 GLY A 66 7.549 6.486 6.562 1.00 64.45 H new ATOM 699 N ALA A 67 5.381 5.112 4.648 1.00 41.34 N ATOM 700 CA ALA A 67 4.317 5.315 3.641 1.00 70.12 C ATOM 701 C ALA A 67 2.919 5.415 4.288 1.00 1.11 C ATOM 702 O ALA A 67 2.577 4.620 5.169 1.00 44.41 O ATOM 703 CB ALA A 67 4.343 4.185 2.609 1.00 52.21 C ATOM 0 H ALA A 67 5.861 4.216 4.557 1.00 41.34 H new ATOM 0 HA ALA A 67 4.515 6.264 3.143 1.00 70.12 H new ATOM 0 HB1 ALA A 67 3.555 4.346 1.873 1.00 52.21 H new ATOM 0 HB2 ALA A 67 5.311 4.172 2.107 1.00 52.21 H new ATOM 0 HB3 ALA A 67 4.182 3.231 3.110 1.00 52.21 H new ATOM 709 N ASP A 68 2.121 6.388 3.817 1.00 13.41 N ATOM 710 CA ASP A 68 0.770 6.655 4.341 1.00 42.12 C ATOM 711 C ASP A 68 -0.233 5.610 3.841 1.00 44.44 C ATOM 712 O ASP A 68 -1.086 5.157 4.608 1.00 55.22 O ATOM 713 CB ASP A 68 0.290 8.070 3.933 1.00 54.41 C ATOM 714 CG ASP A 68 1.069 9.197 4.628 1.00 55.41 C ATOM 715 OD1 ASP A 68 2.137 9.594 4.127 1.00 23.04 O ATOM 716 OD2 ASP A 68 0.622 9.692 5.681 1.00 72.41 O ATOM 0 H ASP A 68 2.395 7.014 3.060 1.00 13.41 H new ATOM 0 HA ASP A 68 0.825 6.597 5.428 1.00 42.12 H new ATOM 0 HB2 ASP A 68 0.387 8.182 2.853 1.00 54.41 H new ATOM 0 HB3 ASP A 68 -0.769 8.170 4.170 1.00 54.41 H new ATOM 721 N VAL A 69 -0.141 5.240 2.544 1.00 3.11 N ATOM 722 CA VAL A 69 -1.105 4.309 1.904 1.00 24.54 C ATOM 723 C VAL A 69 -0.383 3.122 1.234 1.00 50.13 C ATOM 724 O VAL A 69 0.646 3.288 0.560 1.00 22.23 O ATOM 725 CB VAL A 69 -2.037 5.065 0.864 1.00 14.04 C ATOM 726 CG1 VAL A 69 -2.858 4.093 -0.033 1.00 52.01 C ATOM 727 CG2 VAL A 69 -2.989 6.046 1.603 1.00 10.10 C ATOM 0 H VAL A 69 0.592 5.571 1.917 1.00 3.11 H new ATOM 0 HA VAL A 69 -1.741 3.909 2.694 1.00 24.54 H new ATOM 0 HB VAL A 69 -1.377 5.625 0.202 1.00 14.04 H new ATOM 0 HG11 VAL A 69 -3.475 4.668 -0.723 1.00 52.01 H new ATOM 0 HG12 VAL A 69 -2.177 3.458 -0.599 1.00 52.01 H new ATOM 0 HG13 VAL A 69 -3.497 3.472 0.594 1.00 52.01 H new ATOM 0 HG21 VAL A 69 -3.621 6.556 0.876 1.00 10.10 H new ATOM 0 HG22 VAL A 69 -3.615 5.489 2.301 1.00 10.10 H new ATOM 0 HG23 VAL A 69 -2.400 6.781 2.151 1.00 10.10 H new ATOM 737 N VAL A 70 -0.957 1.929 1.465 1.00 44.42 N ATOM 738 CA VAL A 70 -0.527 0.652 0.889 1.00 64.14 C ATOM 739 C VAL A 70 -1.569 0.244 -0.167 1.00 35.33 C ATOM 740 O VAL A 70 -2.699 -0.127 0.183 1.00 12.55 O ATOM 741 CB VAL A 70 -0.447 -0.470 1.998 1.00 60.44 C ATOM 742 CG1 VAL A 70 0.305 -1.714 1.486 1.00 3.51 C ATOM 743 CG2 VAL A 70 0.159 0.065 3.313 1.00 52.51 C ATOM 0 H VAL A 70 -1.763 1.828 2.082 1.00 44.42 H new ATOM 0 HA VAL A 70 0.464 0.764 0.449 1.00 64.14 H new ATOM 0 HB VAL A 70 -1.468 -0.777 2.222 1.00 60.44 H new ATOM 0 HG11 VAL A 70 0.342 -2.467 2.274 1.00 3.51 H new ATOM 0 HG12 VAL A 70 -0.214 -2.122 0.619 1.00 3.51 H new ATOM 0 HG13 VAL A 70 1.320 -1.435 1.203 1.00 3.51 H new ATOM 0 HG21 VAL A 70 0.196 -0.738 4.049 1.00 52.51 H new ATOM 0 HG22 VAL A 70 1.168 0.433 3.126 1.00 52.51 H new ATOM 0 HG23 VAL A 70 -0.459 0.878 3.694 1.00 52.51 H new ATOM 753 N VAL A 71 -1.187 0.328 -1.447 1.00 21.04 N ATOM 754 CA VAL A 71 -2.103 0.130 -2.580 1.00 54.40 C ATOM 755 C VAL A 71 -2.073 -1.333 -3.040 1.00 60.33 C ATOM 756 O VAL A 71 -1.119 -1.755 -3.711 1.00 3.43 O ATOM 757 CB VAL A 71 -1.746 1.097 -3.771 1.00 71.54 C ATOM 758 CG1 VAL A 71 -2.707 0.915 -4.969 1.00 30.44 C ATOM 759 CG2 VAL A 71 -1.736 2.561 -3.285 1.00 22.14 C ATOM 0 H VAL A 71 -0.229 0.536 -1.729 1.00 21.04 H new ATOM 0 HA VAL A 71 -3.113 0.369 -2.248 1.00 54.40 H new ATOM 0 HB VAL A 71 -0.747 0.839 -4.123 1.00 71.54 H new ATOM 0 HG11 VAL A 71 -2.426 1.601 -5.768 1.00 30.44 H new ATOM 0 HG12 VAL A 71 -2.645 -0.111 -5.332 1.00 30.44 H new ATOM 0 HG13 VAL A 71 -3.728 1.127 -4.652 1.00 30.44 H new ATOM 0 HG21 VAL A 71 -1.488 3.219 -4.118 1.00 22.14 H new ATOM 0 HG22 VAL A 71 -2.720 2.822 -2.897 1.00 22.14 H new ATOM 0 HG23 VAL A 71 -0.993 2.678 -2.496 1.00 22.14 H new ATOM 769 N LEU A 72 -3.122 -2.103 -2.659 1.00 21.53 N ATOM 770 CA LEU A 72 -3.243 -3.529 -3.018 1.00 12.41 C ATOM 771 C LEU A 72 -3.583 -3.675 -4.508 1.00 72.00 C ATOM 772 O LEU A 72 -4.752 -3.579 -4.914 1.00 65.24 O ATOM 773 CB LEU A 72 -4.311 -4.278 -2.163 1.00 20.24 C ATOM 774 CG LEU A 72 -4.156 -4.208 -0.612 1.00 54.43 C ATOM 775 CD1 LEU A 72 -5.157 -5.160 0.079 1.00 52.34 C ATOM 776 CD2 LEU A 72 -2.706 -4.491 -0.156 1.00 30.14 C ATOM 0 H LEU A 72 -3.899 -1.752 -2.099 1.00 21.53 H new ATOM 0 HA LEU A 72 -2.277 -3.988 -2.808 1.00 12.41 H new ATOM 0 HB2 LEU A 72 -5.292 -3.881 -2.423 1.00 20.24 H new ATOM 0 HB3 LEU A 72 -4.304 -5.328 -2.457 1.00 20.24 H new ATOM 0 HG LEU A 72 -4.386 -3.187 -0.308 1.00 54.43 H new ATOM 0 HD11 LEU A 72 -5.033 -5.096 1.160 1.00 52.34 H new ATOM 0 HD12 LEU A 72 -6.174 -4.873 -0.187 1.00 52.34 H new ATOM 0 HD13 LEU A 72 -4.971 -6.183 -0.248 1.00 52.34 H new ATOM 0 HD21 LEU A 72 -2.648 -4.431 0.931 1.00 30.14 H new ATOM 0 HD22 LEU A 72 -2.411 -5.489 -0.481 1.00 30.14 H new ATOM 0 HD23 LEU A 72 -2.036 -3.753 -0.596 1.00 30.14 H new ATOM 788 N THR A 73 -2.532 -3.846 -5.313 1.00 61.00 N ATOM 789 CA THR A 73 -2.645 -4.219 -6.730 1.00 23.51 C ATOM 790 C THR A 73 -2.640 -5.762 -6.879 1.00 62.11 C ATOM 791 O THR A 73 -3.044 -6.305 -7.912 1.00 71.13 O ATOM 792 CB THR A 73 -1.479 -3.571 -7.546 1.00 31.03 C ATOM 793 OG1 THR A 73 -0.213 -3.895 -6.934 1.00 24.53 O ATOM 794 CG2 THR A 73 -1.639 -2.038 -7.628 1.00 3.13 C ATOM 0 H THR A 73 -1.569 -3.729 -4.999 1.00 61.00 H new ATOM 0 HA THR A 73 -3.589 -3.845 -7.126 1.00 23.51 H new ATOM 0 HB THR A 73 -1.511 -3.973 -8.559 1.00 31.03 H new ATOM 0 HG1 THR A 73 0.338 -3.087 -6.875 1.00 24.53 H new ATOM 0 HG21 THR A 73 -0.813 -1.616 -8.201 1.00 3.13 H new ATOM 0 HG22 THR A 73 -2.582 -1.796 -8.118 1.00 3.13 H new ATOM 0 HG23 THR A 73 -1.635 -1.617 -6.622 1.00 3.13 H new ATOM 939 N GLY A 83 1.536 -11.574 -4.702 1.00 30.11 N ATOM 940 CA GLY A 83 1.360 -10.520 -3.698 1.00 5.02 C ATOM 941 C GLY A 83 2.232 -9.297 -3.969 1.00 72.30 C ATOM 942 O GLY A 83 3.464 -9.410 -4.018 1.00 43.20 O ATOM 0 HA2 GLY A 83 0.313 -10.217 -3.675 1.00 5.02 H new ATOM 0 HA3 GLY A 83 1.598 -10.920 -2.712 1.00 5.02 H new ATOM 946 N THR A 84 1.588 -8.129 -4.149 1.00 13.42 N ATOM 947 CA THR A 84 2.264 -6.854 -4.455 1.00 43.33 C ATOM 948 C THR A 84 1.406 -5.688 -3.936 1.00 21.24 C ATOM 949 O THR A 84 0.170 -5.736 -4.021 1.00 22.21 O ATOM 950 CB THR A 84 2.499 -6.669 -6.004 1.00 30.22 C ATOM 951 OG1 THR A 84 3.116 -7.842 -6.543 1.00 4.12 O ATOM 952 CG2 THR A 84 3.396 -5.462 -6.312 1.00 33.24 C ATOM 0 H THR A 84 0.574 -8.043 -4.086 1.00 13.42 H new ATOM 0 HA THR A 84 3.237 -6.867 -3.965 1.00 43.33 H new ATOM 0 HB THR A 84 1.523 -6.499 -6.459 1.00 30.22 H new ATOM 0 HG1 THR A 84 3.259 -7.724 -7.505 1.00 4.12 H new ATOM 0 HG21 THR A 84 3.530 -5.374 -7.390 1.00 33.24 H new ATOM 0 HG22 THR A 84 2.929 -4.555 -5.929 1.00 33.24 H new ATOM 0 HG23 THR A 84 4.367 -5.599 -5.836 1.00 33.24 H new ATOM 960 N ALA A 85 2.069 -4.649 -3.410 1.00 52.22 N ATOM 961 CA ALA A 85 1.415 -3.409 -2.976 1.00 13.44 C ATOM 962 C ALA A 85 2.350 -2.215 -3.196 1.00 22.41 C ATOM 963 O ALA A 85 3.523 -2.261 -2.828 1.00 72.22 O ATOM 964 CB ALA A 85 0.992 -3.508 -1.508 1.00 10.20 C ATOM 0 H ALA A 85 3.080 -4.646 -3.273 1.00 52.22 H new ATOM 0 HA ALA A 85 0.517 -3.259 -3.575 1.00 13.44 H new ATOM 0 HB1 ALA A 85 0.509 -2.579 -1.205 1.00 10.20 H new ATOM 0 HB2 ALA A 85 0.294 -4.336 -1.385 1.00 10.20 H new ATOM 0 HB3 ALA A 85 1.871 -3.679 -0.887 1.00 10.20 H new ATOM 970 N ASP A 86 1.825 -1.152 -3.804 1.00 54.01 N ATOM 971 CA ASP A 86 2.601 0.065 -4.110 1.00 24.54 C ATOM 972 C ASP A 86 2.487 1.049 -2.948 1.00 42.50 C ATOM 973 O ASP A 86 1.382 1.353 -2.495 1.00 1.33 O ATOM 974 CB ASP A 86 2.090 0.699 -5.423 1.00 43.01 C ATOM 975 CG ASP A 86 2.191 -0.251 -6.628 1.00 73.52 C ATOM 976 OD1 ASP A 86 1.391 -1.201 -6.717 1.00 73.01 O ATOM 977 OD2 ASP A 86 3.060 -0.051 -7.503 1.00 62.24 O ATOM 0 H ASP A 86 0.850 -1.103 -4.101 1.00 54.01 H new ATOM 0 HA ASP A 86 3.651 -0.194 -4.244 1.00 24.54 H new ATOM 0 HB2 ASP A 86 1.051 1.003 -5.293 1.00 43.01 H new ATOM 0 HB3 ASP A 86 2.663 1.603 -5.631 1.00 43.01 H new ATOM 982 N ILE A 87 3.632 1.548 -2.454 1.00 0.32 N ATOM 983 CA ILE A 87 3.653 2.414 -1.261 1.00 25.23 C ATOM 984 C ILE A 87 3.638 3.908 -1.661 1.00 24.00 C ATOM 985 O ILE A 87 4.380 4.358 -2.562 1.00 52.20 O ATOM 986 CB ILE A 87 4.857 2.057 -0.302 1.00 23.33 C ATOM 987 CG1 ILE A 87 6.240 2.141 -1.017 1.00 42.43 C ATOM 988 CG2 ILE A 87 4.652 0.654 0.314 1.00 45.13 C ATOM 989 CD1 ILE A 87 7.455 1.851 -0.134 1.00 13.34 C ATOM 0 H ILE A 87 4.551 1.369 -2.859 1.00 0.32 H new ATOM 0 HA ILE A 87 2.742 2.226 -0.692 1.00 25.23 H new ATOM 0 HB ILE A 87 4.866 2.804 0.492 1.00 23.33 H new ATOM 0 HG12 ILE A 87 6.242 1.438 -1.850 1.00 42.43 H new ATOM 0 HG13 ILE A 87 6.350 3.139 -1.441 1.00 42.43 H new ATOM 0 HG21 ILE A 87 5.488 0.420 0.973 1.00 45.13 H new ATOM 0 HG22 ILE A 87 3.724 0.640 0.886 1.00 45.13 H new ATOM 0 HG23 ILE A 87 4.598 -0.089 -0.482 1.00 45.13 H new ATOM 0 HD11 ILE A 87 8.365 1.936 -0.728 1.00 13.34 H new ATOM 0 HD12 ILE A 87 7.488 2.568 0.686 1.00 13.34 H new ATOM 0 HD13 ILE A 87 7.378 0.842 0.270 1.00 13.34 H new ATOM 1001 N TYR A 88 2.759 4.671 -0.976 1.00 34.45 N ATOM 1002 CA TYR A 88 2.444 6.074 -1.307 1.00 54.30 C ATOM 1003 C TYR A 88 2.485 6.962 -0.052 1.00 32.14 C ATOM 1004 O TYR A 88 2.204 6.506 1.064 1.00 64.21 O ATOM 1005 CB TYR A 88 1.038 6.184 -1.978 1.00 21.25 C ATOM 1006 CG TYR A 88 0.979 5.778 -3.464 1.00 64.11 C ATOM 1007 CD1 TYR A 88 1.128 4.459 -3.877 1.00 12.13 C ATOM 1008 CD2 TYR A 88 0.760 6.732 -4.457 1.00 4.13 C ATOM 1009 CE1 TYR A 88 1.062 4.112 -5.213 1.00 42.43 C ATOM 1010 CE2 TYR A 88 0.693 6.393 -5.792 1.00 62.24 C ATOM 1011 CZ TYR A 88 0.842 5.083 -6.165 1.00 14.35 C ATOM 1012 OH TYR A 88 0.795 4.745 -7.499 1.00 63.13 O ATOM 0 H TYR A 88 2.243 4.324 -0.168 1.00 34.45 H new ATOM 0 HA TYR A 88 3.202 6.422 -2.008 1.00 54.30 H new ATOM 0 HB2 TYR A 88 0.339 5.560 -1.421 1.00 21.25 H new ATOM 0 HB3 TYR A 88 0.690 7.213 -1.886 1.00 21.25 H new ATOM 0 HD1 TYR A 88 1.299 3.690 -3.139 1.00 12.13 H new ATOM 0 HD2 TYR A 88 0.639 7.767 -4.172 1.00 4.13 H new ATOM 0 HE1 TYR A 88 1.183 3.081 -5.510 1.00 42.43 H new ATOM 0 HE2 TYR A 88 0.524 7.155 -6.539 1.00 62.24 H new ATOM 0 HH TYR A 88 0.630 5.549 -8.035 1.00 63.13 H new ATOM 1022 N LYS A 89 2.795 8.251 -0.276 1.00 1.12 N ATOM 1023 CA LYS A 89 2.812 9.299 0.766 1.00 14.31 C ATOM 1024 C LYS A 89 1.674 10.294 0.514 1.00 72.32 C ATOM 1025 O LYS A 89 1.334 10.563 -0.639 1.00 73.52 O ATOM 1026 CB LYS A 89 4.174 10.048 0.752 1.00 64.04 C ATOM 1027 CG LYS A 89 5.371 9.219 1.259 1.00 51.14 C ATOM 1028 CD LYS A 89 5.262 8.847 2.752 1.00 54.04 C ATOM 1029 CE LYS A 89 5.292 10.075 3.674 1.00 72.42 C ATOM 1030 NZ LYS A 89 5.028 9.710 5.082 1.00 34.33 N ATOM 0 H LYS A 89 3.045 8.602 -1.200 1.00 1.12 H new ATOM 0 HA LYS A 89 2.676 8.831 1.741 1.00 14.31 H new ATOM 0 HB2 LYS A 89 4.382 10.376 -0.266 1.00 64.04 H new ATOM 0 HB3 LYS A 89 4.086 10.945 1.364 1.00 64.04 H new ATOM 0 HG2 LYS A 89 5.449 8.306 0.668 1.00 51.14 H new ATOM 0 HG3 LYS A 89 6.290 9.783 1.098 1.00 51.14 H new ATOM 0 HD2 LYS A 89 4.336 8.296 2.918 1.00 54.04 H new ATOM 0 HD3 LYS A 89 6.082 8.179 3.016 1.00 54.04 H new ATOM 0 HE2 LYS A 89 6.265 10.561 3.601 1.00 72.42 H new ATOM 0 HE3 LYS A 89 4.548 10.799 3.340 1.00 72.42 H new ATOM 0 HZ1 LYS A 89 5.483 10.402 5.711 1.00 34.33 H new ATOM 0 HZ2 LYS A 89 4.002 9.708 5.254 1.00 34.33 H new ATOM 0 HZ3 LYS A 89 5.413 8.763 5.273 1.00 34.33 H new ATOM 1044 N LYS A 90 1.094 10.843 1.595 1.00 54.32 N ATOM 1045 CA LYS A 90 -0.026 11.794 1.511 1.00 60.31 C ATOM 1046 C LYS A 90 0.485 13.182 1.087 1.00 21.15 C ATOM 1047 O LYS A 90 1.330 13.774 1.763 1.00 72.40 O ATOM 1048 CB LYS A 90 -0.773 11.865 2.867 1.00 42.10 C ATOM 1049 CG LYS A 90 -2.071 12.703 2.849 1.00 30.51 C ATOM 1050 CD LYS A 90 -2.768 12.730 4.227 1.00 52.23 C ATOM 1051 CE LYS A 90 -4.029 13.603 4.255 1.00 53.11 C ATOM 1052 NZ LYS A 90 -4.703 13.534 5.579 1.00 23.53 N ATOM 0 H LYS A 90 1.389 10.640 2.550 1.00 54.32 H new ATOM 0 HA LYS A 90 -0.730 11.446 0.755 1.00 60.31 H new ATOM 0 HB2 LYS A 90 -1.016 10.851 3.185 1.00 42.10 H new ATOM 0 HB3 LYS A 90 -0.099 12.281 3.616 1.00 42.10 H new ATOM 0 HG2 LYS A 90 -1.839 13.723 2.541 1.00 30.51 H new ATOM 0 HG3 LYS A 90 -2.755 12.294 2.106 1.00 30.51 H new ATOM 0 HD2 LYS A 90 -3.034 11.712 4.512 1.00 52.23 H new ATOM 0 HD3 LYS A 90 -2.065 13.097 4.975 1.00 52.23 H new ATOM 0 HE2 LYS A 90 -3.764 14.637 4.033 1.00 53.11 H new ATOM 0 HE3 LYS A 90 -4.718 13.276 3.476 1.00 53.11 H new ATOM 0 HZ1 LYS A 90 -5.552 14.134 5.568 1.00 23.53 H new ATOM 0 HZ2 LYS A 90 -4.977 12.551 5.778 1.00 23.53 H new ATOM 0 HZ3 LYS A 90 -4.052 13.869 6.318 1.00 23.53 H new ATOM 1066 N LYS A 91 -0.020 13.668 -0.057 1.00 73.22 N ATOM 1067 CA LYS A 91 0.381 14.949 -0.648 1.00 53.41 C ATOM 1068 C LYS A 91 -0.315 16.127 0.053 1.00 20.41 C ATOM 1069 O LYS A 91 -1.526 16.331 -0.099 1.00 62.15 O ATOM 1070 CB LYS A 91 0.051 14.959 -2.164 1.00 32.42 C ATOM 1071 CG LYS A 91 0.884 13.989 -3.027 1.00 33.10 C ATOM 1072 CD LYS A 91 0.424 13.921 -4.514 1.00 23.41 C ATOM 1073 CE LYS A 91 0.640 15.224 -5.322 1.00 12.32 C ATOM 1074 NZ LYS A 91 -0.270 16.332 -4.924 1.00 30.41 N ATOM 0 H LYS A 91 -0.727 13.175 -0.603 1.00 73.22 H new ATOM 0 HA LYS A 91 1.456 15.064 -0.513 1.00 53.41 H new ATOM 0 HB2 LYS A 91 -1.004 14.717 -2.291 1.00 32.42 H new ATOM 0 HB3 LYS A 91 0.194 15.971 -2.543 1.00 32.42 H new ATOM 0 HG2 LYS A 91 1.930 14.293 -2.993 1.00 33.10 H new ATOM 0 HG3 LYS A 91 0.828 12.991 -2.593 1.00 33.10 H new ATOM 0 HD2 LYS A 91 0.960 13.111 -5.008 1.00 23.41 H new ATOM 0 HD3 LYS A 91 -0.635 13.665 -4.540 1.00 23.41 H new ATOM 0 HE2 LYS A 91 1.672 15.551 -5.198 1.00 12.32 H new ATOM 0 HE3 LYS A 91 0.498 15.012 -6.382 1.00 12.32 H new ATOM 0 HZ1 LYS A 91 -0.642 16.799 -5.776 1.00 30.41 H new ATOM 0 HZ2 LYS A 91 -1.060 15.949 -4.366 1.00 30.41 H new ATOM 0 HZ3 LYS A 91 0.255 17.024 -4.352 1.00 30.41 H new