USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 489 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 66 SER OG : rot -68:sc= 1.82 USER MOD Set 1.2: A 96 TYR OH : rot 22:sc= -0.0326 USER MOD Set 2.1: A 62 TYR OH : rot -118:sc= 0.499 USER MOD Set 2.2: A 63 HIS : no HD1:sc= -0.61 K(o=-0.3,f=-4.3!) USER MOD Set 2.3: A 86 ASN : amide:sc= -0.191 K(o=-0.3,f=-2.5!) USER MOD Set 3.1: A 42 LYS NZ :NH3+ -168:sc= 1.68 (180deg=0.189) USER MOD Set 3.2: A 56 SER OG : rot -170:sc= 1.01 USER MOD Set 3.3: A 58 THR OG1 : rot 102:sc= 0.413 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 21:sc= 0.534 USER MOD Single : A 60 THR OG1 : rot -38:sc= 0.33 USER MOD Single : A 64 TYR OH : rot 30:sc= 0 USER MOD Single : A 67 THR OG1 : rot 34:sc= 0.0876 USER MOD Single : A 69 LYS NZ :NH3+ -155:sc= 2.12 (180deg=1.09) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ 133:sc= -0.065 (180deg=-0.398) USER MOD Single : A 81 HIS : no HD1:sc= -0.0648 X(o=-0.065,f=-0.033) USER MOD Single : A 82 ASN : amide:sc= -1.57! C(o=-1.6!,f=-9.1!) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 THR OG1 : rot 78:sc= 0.624 USER MOD Single : A 90 THR OG1 : rot 180:sc= 0.0292 USER MOD Single : A 98 TYR OH : rot -120:sc= 0.391 USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N PHE A 39 -16.675 0.932 -6.584 1.00 61.33 N ATOM 75 CA PHE A 39 -16.102 0.852 -5.237 1.00 21.13 C ATOM 76 C PHE A 39 -14.718 0.182 -5.268 1.00 62.24 C ATOM 77 O PHE A 39 -14.598 -1.038 -5.149 1.00 30.51 O ATOM 78 CB PHE A 39 -17.045 0.102 -4.287 1.00 43.53 C ATOM 79 CG PHE A 39 -18.304 0.867 -3.957 1.00 43.02 C ATOM 80 CD1 PHE A 39 -19.386 0.863 -4.825 1.00 3.45 C ATOM 81 CD2 PHE A 39 -18.399 1.591 -2.777 1.00 13.15 C ATOM 82 CE1 PHE A 39 -20.537 1.564 -4.521 1.00 52.34 C ATOM 83 CE2 PHE A 39 -19.548 2.293 -2.470 1.00 65.30 C ATOM 84 CZ PHE A 39 -20.618 2.280 -3.342 1.00 11.00 C ATOM 0 HA PHE A 39 -15.979 1.868 -4.863 1.00 21.13 H new ATOM 0 HB2 PHE A 39 -17.317 -0.852 -4.737 1.00 43.53 H new ATOM 0 HB3 PHE A 39 -16.513 -0.122 -3.362 1.00 43.53 H new ATOM 0 HD1 PHE A 39 -19.328 0.306 -5.748 1.00 3.45 H new ATOM 0 HD2 PHE A 39 -17.565 1.606 -2.091 1.00 13.15 H new ATOM 0 HE1 PHE A 39 -21.373 1.552 -5.205 1.00 52.34 H new ATOM 0 HE2 PHE A 39 -19.609 2.852 -1.548 1.00 65.30 H new ATOM 0 HZ PHE A 39 -21.517 2.829 -3.103 1.00 11.00 H new ATOM 94 N THR A 40 -13.681 0.994 -5.458 1.00 74.33 N ATOM 95 CA THR A 40 -12.306 0.495 -5.579 1.00 40.52 C ATOM 96 C THR A 40 -11.367 1.119 -4.541 1.00 51.21 C ATOM 97 O THR A 40 -11.560 2.256 -4.101 1.00 53.24 O ATOM 98 CB THR A 40 -11.727 0.768 -6.989 1.00 64.11 C ATOM 99 OG1 THR A 40 -11.850 2.164 -7.314 1.00 51.45 O ATOM 100 CG2 THR A 40 -12.441 -0.068 -8.050 1.00 42.15 C ATOM 0 H THR A 40 -13.764 2.008 -5.532 1.00 74.33 H new ATOM 0 HA THR A 40 -12.364 -0.579 -5.404 1.00 40.52 H new ATOM 0 HB THR A 40 -10.674 0.487 -6.978 1.00 64.11 H new ATOM 0 HG1 THR A 40 -11.479 2.326 -8.207 1.00 51.45 H new ATOM 0 HG21 THR A 40 -12.013 0.145 -9.030 1.00 42.15 H new ATOM 0 HG22 THR A 40 -12.318 -1.127 -7.823 1.00 42.15 H new ATOM 0 HG23 THR A 40 -13.502 0.181 -8.056 1.00 42.15 H new ATOM 108 N VAL A 41 -10.349 0.354 -4.153 1.00 60.21 N ATOM 109 CA VAL A 41 -9.331 0.820 -3.210 1.00 12.05 C ATOM 110 C VAL A 41 -7.948 0.905 -3.876 1.00 10.00 C ATOM 111 O VAL A 41 -7.420 -0.093 -4.371 1.00 22.31 O ATOM 112 CB VAL A 41 -9.242 -0.115 -1.977 1.00 13.45 C ATOM 113 CG1 VAL A 41 -8.100 0.309 -1.051 1.00 23.24 C ATOM 114 CG2 VAL A 41 -10.575 -0.149 -1.226 1.00 1.04 C ATOM 0 H VAL A 41 -10.205 -0.601 -4.480 1.00 60.21 H new ATOM 0 HA VAL A 41 -9.632 1.816 -2.886 1.00 12.05 H new ATOM 0 HB VAL A 41 -9.028 -1.124 -2.330 1.00 13.45 H new ATOM 0 HG11 VAL A 41 -8.058 -0.363 -0.193 1.00 23.24 H new ATOM 0 HG12 VAL A 41 -7.156 0.264 -1.594 1.00 23.24 H new ATOM 0 HG13 VAL A 41 -8.271 1.328 -0.705 1.00 23.24 H new ATOM 0 HG21 VAL A 41 -10.490 -0.811 -0.364 1.00 1.04 H new ATOM 0 HG22 VAL A 41 -10.828 0.856 -0.888 1.00 1.04 H new ATOM 0 HG23 VAL A 41 -11.358 -0.516 -1.890 1.00 1.04 H new ATOM 124 N LYS A 42 -7.372 2.100 -3.892 1.00 73.13 N ATOM 125 CA LYS A 42 -6.014 2.300 -4.402 1.00 12.31 C ATOM 126 C LYS A 42 -4.978 1.920 -3.340 1.00 35.12 C ATOM 127 O LYS A 42 -5.050 2.359 -2.199 1.00 1.12 O ATOM 128 CB LYS A 42 -5.810 3.767 -4.838 1.00 42.45 C ATOM 129 CG LYS A 42 -4.343 4.210 -4.913 1.00 1.31 C ATOM 130 CD LYS A 42 -3.536 3.406 -5.933 1.00 31.03 C ATOM 131 CE LYS A 42 -3.896 3.772 -7.363 1.00 65.43 C ATOM 132 NZ LYS A 42 -3.434 2.748 -8.338 1.00 1.45 N ATOM 0 H LYS A 42 -7.823 2.951 -3.557 1.00 73.13 H new ATOM 0 HA LYS A 42 -5.878 1.654 -5.269 1.00 12.31 H new ATOM 0 HB2 LYS A 42 -6.270 3.909 -5.816 1.00 42.45 H new ATOM 0 HB3 LYS A 42 -6.337 4.417 -4.140 1.00 42.45 H new ATOM 0 HG2 LYS A 42 -4.300 5.267 -5.174 1.00 1.31 H new ATOM 0 HG3 LYS A 42 -3.885 4.105 -3.929 1.00 1.31 H new ATOM 0 HD2 LYS A 42 -2.472 3.580 -5.771 1.00 31.03 H new ATOM 0 HD3 LYS A 42 -3.712 2.342 -5.776 1.00 31.03 H new ATOM 0 HE2 LYS A 42 -4.977 3.888 -7.445 1.00 65.43 H new ATOM 0 HE3 LYS A 42 -3.452 4.736 -7.613 1.00 65.43 H new ATOM 0 HZ1 LYS A 42 -3.515 3.126 -9.303 1.00 1.45 H new ATOM 0 HZ2 LYS A 42 -2.441 2.506 -8.143 1.00 1.45 H new ATOM 0 HZ3 LYS A 42 -4.022 1.895 -8.250 1.00 1.45 H new ATOM 146 N VAL A 43 -4.016 1.101 -3.724 1.00 11.04 N ATOM 147 CA VAL A 43 -2.916 0.749 -2.833 1.00 52.33 C ATOM 148 C VAL A 43 -1.606 1.350 -3.350 1.00 23.13 C ATOM 149 O VAL A 43 -1.102 0.956 -4.405 1.00 65.43 O ATOM 150 CB VAL A 43 -2.761 -0.787 -2.692 1.00 3.24 C ATOM 151 CG1 VAL A 43 -1.690 -1.125 -1.660 1.00 44.05 C ATOM 152 CG2 VAL A 43 -4.093 -1.433 -2.319 1.00 3.12 C ATOM 0 H VAL A 43 -3.970 0.665 -4.645 1.00 11.04 H new ATOM 0 HA VAL A 43 -3.147 1.158 -1.850 1.00 52.33 H new ATOM 0 HB VAL A 43 -2.447 -1.189 -3.655 1.00 3.24 H new ATOM 0 HG11 VAL A 43 -1.596 -2.208 -1.575 1.00 44.05 H new ATOM 0 HG12 VAL A 43 -0.736 -0.701 -1.973 1.00 44.05 H new ATOM 0 HG13 VAL A 43 -1.972 -0.708 -0.693 1.00 44.05 H new ATOM 0 HG21 VAL A 43 -3.961 -2.511 -2.225 1.00 3.12 H new ATOM 0 HG22 VAL A 43 -4.441 -1.026 -1.370 1.00 3.12 H new ATOM 0 HG23 VAL A 43 -4.829 -1.224 -3.095 1.00 3.12 H new ATOM 162 N GLU A 44 -1.056 2.308 -2.613 1.00 32.20 N ATOM 163 CA GLU A 44 0.170 2.984 -3.033 1.00 23.05 C ATOM 164 C GLU A 44 1.360 2.557 -2.164 1.00 21.24 C ATOM 165 O GLU A 44 1.209 2.236 -0.984 1.00 72.34 O ATOM 166 CB GLU A 44 -0.001 4.506 -2.976 1.00 12.41 C ATOM 167 CG GLU A 44 -1.156 5.049 -3.822 1.00 61.40 C ATOM 168 CD GLU A 44 -1.147 6.571 -3.899 1.00 32.30 C ATOM 169 OE1 GLU A 44 -1.642 7.223 -2.958 1.00 2.43 O ATOM 170 OE2 GLU A 44 -0.624 7.121 -4.891 1.00 22.14 O ATOM 0 H GLU A 44 -1.436 2.635 -1.725 1.00 32.20 H new ATOM 0 HA GLU A 44 0.372 2.692 -4.064 1.00 23.05 H new ATOM 0 HB2 GLU A 44 -0.157 4.802 -1.939 1.00 12.41 H new ATOM 0 HB3 GLU A 44 0.926 4.975 -3.306 1.00 12.41 H new ATOM 0 HG2 GLU A 44 -1.093 4.636 -4.829 1.00 61.40 H new ATOM 0 HG3 GLU A 44 -2.103 4.714 -3.399 1.00 61.40 H new ATOM 177 N TYR A 45 2.551 2.562 -2.754 1.00 14.15 N ATOM 178 CA TYR A 45 3.762 2.134 -2.055 1.00 50.21 C ATOM 179 C TYR A 45 4.787 3.266 -2.059 1.00 65.10 C ATOM 180 O TYR A 45 5.435 3.527 -3.076 1.00 33.42 O ATOM 181 CB TYR A 45 4.327 0.874 -2.723 1.00 10.42 C ATOM 182 CG TYR A 45 3.306 -0.250 -2.824 1.00 20.14 C ATOM 183 CD1 TYR A 45 2.409 -0.306 -3.888 1.00 40.23 C ATOM 184 CD2 TYR A 45 3.223 -1.238 -1.847 1.00 31.21 C ATOM 185 CE1 TYR A 45 1.463 -1.310 -3.974 1.00 74.54 C ATOM 186 CE2 TYR A 45 2.282 -2.249 -1.930 1.00 73.24 C ATOM 187 CZ TYR A 45 1.404 -2.278 -2.994 1.00 42.22 C ATOM 188 OH TYR A 45 0.462 -3.280 -3.079 1.00 31.03 O ATOM 0 H TYR A 45 2.706 2.858 -3.718 1.00 14.15 H new ATOM 0 HA TYR A 45 3.523 1.894 -1.019 1.00 50.21 H new ATOM 0 HB2 TYR A 45 4.682 1.127 -3.722 1.00 10.42 H new ATOM 0 HB3 TYR A 45 5.190 0.524 -2.157 1.00 10.42 H new ATOM 0 HD1 TYR A 45 2.453 0.448 -4.660 1.00 40.23 H new ATOM 0 HD2 TYR A 45 3.905 -1.215 -1.010 1.00 31.21 H new ATOM 0 HE1 TYR A 45 0.773 -1.336 -4.805 1.00 74.54 H new ATOM 0 HE2 TYR A 45 2.235 -3.011 -1.166 1.00 73.24 H new ATOM 0 HH TYR A 45 0.160 -3.367 -4.007 1.00 31.03 H new ATOM 198 N VAL A 46 4.922 3.941 -0.922 1.00 54.33 N ATOM 199 CA VAL A 46 5.710 5.172 -0.840 1.00 33.21 C ATOM 200 C VAL A 46 6.870 5.049 0.164 1.00 62.24 C ATOM 201 O VAL A 46 6.854 4.193 1.051 1.00 73.33 O ATOM 202 CB VAL A 46 4.809 6.377 -0.451 1.00 2.41 C ATOM 203 CG1 VAL A 46 3.693 6.583 -1.482 1.00 70.43 C ATOM 204 CG2 VAL A 46 4.225 6.190 0.949 1.00 0.44 C ATOM 0 H VAL A 46 4.495 3.657 -0.040 1.00 54.33 H new ATOM 0 HA VAL A 46 6.136 5.342 -1.829 1.00 33.21 H new ATOM 0 HB VAL A 46 5.431 7.272 -0.443 1.00 2.41 H new ATOM 0 HG11 VAL A 46 3.077 7.432 -1.186 1.00 70.43 H new ATOM 0 HG12 VAL A 46 4.133 6.777 -2.460 1.00 70.43 H new ATOM 0 HG13 VAL A 46 3.075 5.687 -1.533 1.00 70.43 H new ATOM 0 HG21 VAL A 46 3.598 7.046 1.199 1.00 0.44 H new ATOM 0 HG22 VAL A 46 3.625 5.281 0.974 1.00 0.44 H new ATOM 0 HG23 VAL A 46 5.035 6.110 1.674 1.00 0.44 H new ATOM 214 N ASP A 47 7.877 5.904 0.009 1.00 20.21 N ATOM 215 CA ASP A 47 9.037 5.908 0.903 1.00 40.41 C ATOM 216 C ASP A 47 8.772 6.713 2.189 1.00 12.54 C ATOM 217 O ASP A 47 7.672 7.229 2.407 1.00 33.55 O ATOM 218 CB ASP A 47 10.269 6.464 0.170 1.00 52.21 C ATOM 219 CG ASP A 47 10.017 7.806 -0.502 1.00 73.45 C ATOM 220 OD1 ASP A 47 9.392 8.689 0.123 1.00 44.13 O ATOM 221 OD2 ASP A 47 10.463 7.989 -1.651 1.00 44.10 O ATOM 0 H ASP A 47 7.915 6.607 -0.730 1.00 20.21 H new ATOM 0 HA ASP A 47 9.228 4.876 1.198 1.00 40.41 H new ATOM 0 HB2 ASP A 47 11.088 6.570 0.881 1.00 52.21 H new ATOM 0 HB3 ASP A 47 10.591 5.744 -0.582 1.00 52.21 H new ATOM 226 N ALA A 48 9.793 6.819 3.035 1.00 42.33 N ATOM 227 CA ALA A 48 9.684 7.556 4.297 1.00 25.11 C ATOM 228 C ALA A 48 9.605 9.081 4.092 1.00 25.15 C ATOM 229 O ALA A 48 9.353 9.828 5.044 1.00 25.21 O ATOM 230 CB ALA A 48 10.851 7.200 5.212 1.00 4.12 C ATOM 0 H ALA A 48 10.710 6.403 2.871 1.00 42.33 H new ATOM 0 HA ALA A 48 8.747 7.255 4.766 1.00 25.11 H new ATOM 0 HB1 ALA A 48 10.762 7.752 6.147 1.00 4.12 H new ATOM 0 HB2 ALA A 48 10.837 6.130 5.420 1.00 4.12 H new ATOM 0 HB3 ALA A 48 11.789 7.463 4.724 1.00 4.12 H new ATOM 236 N ASP A 49 9.816 9.542 2.862 1.00 45.11 N ATOM 237 CA ASP A 49 9.702 10.968 2.542 1.00 44.35 C ATOM 238 C ASP A 49 8.263 11.318 2.121 1.00 54.51 C ATOM 239 O ASP A 49 7.809 12.453 2.285 1.00 15.41 O ATOM 240 CB ASP A 49 10.684 11.337 1.420 1.00 53.42 C ATOM 241 CG ASP A 49 12.120 10.947 1.743 1.00 61.31 C ATOM 242 OD1 ASP A 49 12.769 11.653 2.540 1.00 4.55 O ATOM 243 OD2 ASP A 49 12.615 9.940 1.189 1.00 3.35 O ATOM 0 H ASP A 49 10.067 8.952 2.069 1.00 45.11 H new ATOM 0 HA ASP A 49 9.949 11.542 3.435 1.00 44.35 H new ATOM 0 HB2 ASP A 49 10.377 10.844 0.498 1.00 53.42 H new ATOM 0 HB3 ASP A 49 10.636 12.411 1.239 1.00 53.42 H new ATOM 248 N GLY A 50 7.546 10.327 1.594 1.00 63.13 N ATOM 249 CA GLY A 50 6.163 10.526 1.171 1.00 53.32 C ATOM 250 C GLY A 50 5.984 10.467 -0.343 1.00 11.25 C ATOM 251 O GLY A 50 4.998 10.978 -0.880 1.00 32.25 O ATOM 0 H GLY A 50 7.900 9.381 1.450 1.00 63.13 H new ATOM 0 HA2 GLY A 50 5.535 9.765 1.635 1.00 53.32 H new ATOM 0 HA3 GLY A 50 5.814 11.493 1.534 1.00 53.32 H new ATOM 255 N ALA A 51 6.936 9.847 -1.031 1.00 75.44 N ATOM 256 CA ALA A 51 6.860 9.674 -2.489 1.00 53.41 C ATOM 257 C ALA A 51 6.827 8.195 -2.862 1.00 1.34 C ATOM 258 O ALA A 51 7.568 7.383 -2.315 1.00 32.40 O ATOM 259 CB ALA A 51 8.028 10.366 -3.183 1.00 24.55 C ATOM 0 H ALA A 51 7.775 9.452 -0.607 1.00 75.44 H new ATOM 0 HA ALA A 51 5.934 10.137 -2.829 1.00 53.41 H new ATOM 0 HB1 ALA A 51 7.948 10.223 -4.261 1.00 24.55 H new ATOM 0 HB2 ALA A 51 8.006 11.432 -2.956 1.00 24.55 H new ATOM 0 HB3 ALA A 51 8.966 9.939 -2.829 1.00 24.55 H new ATOM 265 N GLU A 52 5.951 7.853 -3.784 1.00 3.32 N ATOM 266 CA GLU A 52 5.789 6.470 -4.213 1.00 32.13 C ATOM 267 C GLU A 52 7.005 5.975 -5.001 1.00 20.41 C ATOM 268 O GLU A 52 7.549 6.675 -5.855 1.00 34.22 O ATOM 269 CB GLU A 52 4.518 6.316 -5.036 1.00 74.05 C ATOM 270 CG GLU A 52 4.487 7.186 -6.272 1.00 50.10 C ATOM 271 CD GLU A 52 4.069 8.627 -6.011 1.00 14.24 C ATOM 272 OE1 GLU A 52 2.848 8.903 -5.993 1.00 41.24 O ATOM 273 OE2 GLU A 52 4.951 9.492 -5.829 1.00 72.35 O ATOM 0 H GLU A 52 5.335 8.515 -4.256 1.00 3.32 H new ATOM 0 HA GLU A 52 5.706 5.853 -3.318 1.00 32.13 H new ATOM 0 HB2 GLU A 52 4.412 5.273 -5.334 1.00 74.05 H new ATOM 0 HB3 GLU A 52 3.659 6.558 -4.410 1.00 74.05 H new ATOM 0 HG2 GLU A 52 5.477 7.184 -6.729 1.00 50.10 H new ATOM 0 HG3 GLU A 52 3.801 6.746 -6.995 1.00 50.10 H new ATOM 280 N ILE A 53 7.420 4.755 -4.700 1.00 2.23 N ATOM 281 CA ILE A 53 8.646 4.184 -5.257 1.00 24.43 C ATOM 282 C ILE A 53 8.393 2.846 -5.967 1.00 32.33 C ATOM 283 O ILE A 53 9.298 2.271 -6.575 1.00 32.11 O ATOM 284 CB ILE A 53 9.679 3.971 -4.124 1.00 0.22 C ATOM 285 CG1 ILE A 53 8.987 3.292 -2.925 1.00 64.53 C ATOM 286 CG2 ILE A 53 10.315 5.299 -3.714 1.00 12.34 C ATOM 287 CD1 ILE A 53 9.872 3.090 -1.719 1.00 34.32 C ATOM 0 H ILE A 53 6.922 4.131 -4.065 1.00 2.23 H new ATOM 0 HA ILE A 53 9.028 4.888 -5.997 1.00 24.43 H new ATOM 0 HB ILE A 53 10.479 3.324 -4.483 1.00 0.22 H new ATOM 0 HG12 ILE A 53 8.127 3.893 -2.631 1.00 64.53 H new ATOM 0 HG13 ILE A 53 8.604 2.323 -3.245 1.00 64.53 H new ATOM 0 HG21 ILE A 53 11.038 5.126 -2.917 1.00 12.34 H new ATOM 0 HG22 ILE A 53 10.821 5.740 -4.573 1.00 12.34 H new ATOM 0 HG23 ILE A 53 9.540 5.979 -3.360 1.00 12.34 H new ATOM 0 HD11 ILE A 53 9.302 2.607 -0.926 1.00 34.32 H new ATOM 0 HD12 ILE A 53 10.720 2.461 -1.991 1.00 34.32 H new ATOM 0 HD13 ILE A 53 10.235 4.056 -1.368 1.00 34.32 H new ATOM 299 N ALA A 54 7.164 2.352 -5.886 1.00 41.42 N ATOM 300 CA ALA A 54 6.805 1.064 -6.491 1.00 14.23 C ATOM 301 C ALA A 54 5.445 1.149 -7.191 1.00 51.03 C ATOM 302 O ALA A 54 4.589 1.936 -6.787 1.00 13.44 O ATOM 303 CB ALA A 54 6.780 -0.030 -5.431 1.00 65.02 C ATOM 0 H ALA A 54 6.394 2.820 -5.408 1.00 41.42 H new ATOM 0 HA ALA A 54 7.561 0.818 -7.237 1.00 14.23 H new ATOM 0 HB1 ALA A 54 6.512 -0.980 -5.894 1.00 65.02 H new ATOM 0 HB2 ALA A 54 7.765 -0.115 -4.973 1.00 65.02 H new ATOM 0 HB3 ALA A 54 6.045 0.221 -4.667 1.00 65.02 H new ATOM 309 N PRO A 55 5.232 0.353 -8.261 1.00 72.12 N ATOM 310 CA PRO A 55 3.939 0.309 -8.965 1.00 3.41 C ATOM 311 C PRO A 55 2.748 0.099 -8.024 1.00 32.11 C ATOM 312 O PRO A 55 2.737 -0.820 -7.193 1.00 72.03 O ATOM 313 CB PRO A 55 4.087 -0.883 -9.908 1.00 32.44 C ATOM 314 CG PRO A 55 5.553 -0.971 -10.170 1.00 64.30 C ATOM 315 CD PRO A 55 6.226 -0.545 -8.889 1.00 13.51 C ATOM 0 HA PRO A 55 3.729 1.252 -9.469 1.00 3.41 H new ATOM 0 HB2 PRO A 55 3.709 -1.799 -9.453 1.00 32.44 H new ATOM 0 HB3 PRO A 55 3.527 -0.731 -10.831 1.00 32.44 H new ATOM 0 HG2 PRO A 55 5.841 -1.986 -10.444 1.00 64.30 H new ATOM 0 HG3 PRO A 55 5.842 -0.323 -10.998 1.00 64.30 H new ATOM 0 HD2 PRO A 55 6.455 -1.399 -8.252 1.00 13.51 H new ATOM 0 HD3 PRO A 55 7.167 -0.030 -9.082 1.00 13.51 H new ATOM 323 N SER A 56 1.743 0.947 -8.175 1.00 62.45 N ATOM 324 CA SER A 56 0.583 0.943 -7.282 1.00 42.52 C ATOM 325 C SER A 56 -0.518 0.023 -7.804 1.00 4.44 C ATOM 326 O SER A 56 -0.586 -0.278 -8.997 1.00 64.25 O ATOM 327 CB SER A 56 0.024 2.361 -7.130 1.00 4.14 C ATOM 328 OG SER A 56 -0.674 2.769 -8.296 1.00 61.22 O ATOM 0 H SER A 56 1.703 1.653 -8.910 1.00 62.45 H new ATOM 0 HA SER A 56 0.917 0.573 -6.313 1.00 42.52 H new ATOM 0 HB2 SER A 56 -0.646 2.400 -6.271 1.00 4.14 H new ATOM 0 HB3 SER A 56 0.840 3.056 -6.930 1.00 4.14 H new ATOM 0 HG SER A 56 -0.882 3.725 -8.235 1.00 61.22 H new ATOM 334 N ASP A 57 -1.391 -0.406 -6.910 1.00 61.43 N ATOM 335 CA ASP A 57 -2.489 -1.302 -7.270 1.00 11.20 C ATOM 336 C ASP A 57 -3.848 -0.617 -7.103 1.00 0.41 C ATOM 337 O ASP A 57 -3.958 0.438 -6.476 1.00 72.31 O ATOM 338 CB ASP A 57 -2.429 -2.565 -6.408 1.00 55.35 C ATOM 339 CG ASP A 57 -1.206 -3.419 -6.709 1.00 42.02 C ATOM 340 OD1 ASP A 57 -1.219 -4.156 -7.717 1.00 22.41 O ATOM 341 OD2 ASP A 57 -0.221 -3.358 -5.944 1.00 42.35 O ATOM 0 H ASP A 57 -1.365 -0.150 -5.923 1.00 61.43 H new ATOM 0 HA ASP A 57 -2.377 -1.571 -8.320 1.00 11.20 H new ATOM 0 HB2 ASP A 57 -2.420 -2.282 -5.355 1.00 55.35 H new ATOM 0 HB3 ASP A 57 -3.330 -3.156 -6.572 1.00 55.35 H new ATOM 346 N THR A 58 -4.876 -1.219 -7.683 1.00 34.23 N ATOM 347 CA THR A 58 -6.255 -0.745 -7.523 1.00 74.13 C ATOM 348 C THR A 58 -7.208 -1.938 -7.413 1.00 72.45 C ATOM 349 O THR A 58 -7.515 -2.604 -8.405 1.00 71.31 O ATOM 350 CB THR A 58 -6.703 0.173 -8.689 1.00 22.14 C ATOM 351 OG1 THR A 58 -5.865 1.344 -8.752 1.00 75.41 O ATOM 352 CG2 THR A 58 -8.162 0.595 -8.521 1.00 42.53 C ATOM 0 H THR A 58 -4.786 -2.045 -8.275 1.00 34.23 H new ATOM 0 HA THR A 58 -6.288 -0.154 -6.608 1.00 74.13 H new ATOM 0 HB THR A 58 -6.607 -0.390 -9.617 1.00 22.14 H new ATOM 0 HG1 THR A 58 -5.210 1.239 -9.474 1.00 75.41 H new ATOM 0 HG21 THR A 58 -8.453 1.238 -9.351 1.00 42.53 H new ATOM 0 HG22 THR A 58 -8.798 -0.290 -8.508 1.00 42.53 H new ATOM 0 HG23 THR A 58 -8.278 1.138 -7.583 1.00 42.53 H new ATOM 360 N LEU A 59 -7.667 -2.206 -6.198 1.00 70.35 N ATOM 361 CA LEU A 59 -8.459 -3.402 -5.912 1.00 34.35 C ATOM 362 C LEU A 59 -9.971 -3.138 -6.004 1.00 63.41 C ATOM 363 O LEU A 59 -10.505 -2.268 -5.317 1.00 32.20 O ATOM 364 CB LEU A 59 -8.110 -3.927 -4.513 1.00 62.51 C ATOM 365 CG LEU A 59 -6.616 -4.240 -4.285 1.00 40.14 C ATOM 366 CD1 LEU A 59 -6.369 -4.720 -2.857 1.00 3.34 C ATOM 367 CD2 LEU A 59 -6.116 -5.275 -5.292 1.00 22.14 C ATOM 0 H LEU A 59 -7.505 -1.609 -5.387 1.00 70.35 H new ATOM 0 HA LEU A 59 -8.212 -4.147 -6.668 1.00 34.35 H new ATOM 0 HB2 LEU A 59 -8.427 -3.190 -3.776 1.00 62.51 H new ATOM 0 HB3 LEU A 59 -8.687 -4.833 -4.327 1.00 62.51 H new ATOM 0 HG LEU A 59 -6.056 -3.317 -4.436 1.00 40.14 H new ATOM 0 HD11 LEU A 59 -5.309 -4.934 -2.723 1.00 3.34 H new ATOM 0 HD12 LEU A 59 -6.674 -3.945 -2.155 1.00 3.34 H new ATOM 0 HD13 LEU A 59 -6.947 -5.625 -2.672 1.00 3.34 H new ATOM 0 HD21 LEU A 59 -5.061 -5.479 -5.111 1.00 22.14 H new ATOM 0 HD22 LEU A 59 -6.688 -6.196 -5.181 1.00 22.14 H new ATOM 0 HD23 LEU A 59 -6.242 -4.889 -6.304 1.00 22.14 H new ATOM 379 N THR A 60 -10.652 -3.887 -6.872 1.00 53.41 N ATOM 380 CA THR A 60 -12.125 -3.873 -6.929 1.00 21.22 C ATOM 381 C THR A 60 -12.706 -5.078 -6.175 1.00 3.12 C ATOM 382 O THR A 60 -13.921 -5.204 -6.005 1.00 71.35 O ATOM 383 CB THR A 60 -12.645 -3.880 -8.391 1.00 23.24 C ATOM 384 OG1 THR A 60 -14.078 -3.746 -8.419 1.00 53.25 O ATOM 385 CG2 THR A 60 -12.237 -5.160 -9.121 1.00 13.02 C ATOM 0 H THR A 60 -10.213 -4.513 -7.547 1.00 53.41 H new ATOM 0 HA THR A 60 -12.455 -2.950 -6.452 1.00 21.22 H new ATOM 0 HB THR A 60 -12.193 -3.030 -8.903 1.00 23.24 H new ATOM 0 HG1 THR A 60 -14.469 -4.254 -7.677 1.00 53.25 H new ATOM 0 HG21 THR A 60 -12.617 -5.133 -10.142 1.00 13.02 H new ATOM 0 HG22 THR A 60 -11.150 -5.237 -9.140 1.00 13.02 H new ATOM 0 HG23 THR A 60 -12.653 -6.023 -8.602 1.00 13.02 H new ATOM 393 N ASP A 61 -11.815 -5.964 -5.738 1.00 32.22 N ATOM 394 CA ASP A 61 -12.175 -7.137 -4.941 1.00 22.24 C ATOM 395 C ASP A 61 -12.783 -6.724 -3.590 1.00 31.43 C ATOM 396 O ASP A 61 -12.158 -5.984 -2.833 1.00 42.32 O ATOM 397 CB ASP A 61 -10.918 -7.980 -4.712 1.00 4.55 C ATOM 398 CG ASP A 61 -10.282 -8.426 -6.018 1.00 64.41 C ATOM 399 OD1 ASP A 61 -9.573 -7.613 -6.650 1.00 22.45 O ATOM 400 OD2 ASP A 61 -10.498 -9.586 -6.428 1.00 70.15 O ATOM 0 H ASP A 61 -10.816 -5.889 -5.927 1.00 32.22 H new ATOM 0 HA ASP A 61 -12.924 -7.716 -5.480 1.00 22.24 H new ATOM 0 HB2 ASP A 61 -10.195 -7.403 -4.136 1.00 4.55 H new ATOM 0 HB3 ASP A 61 -11.173 -8.856 -4.116 1.00 4.55 H new ATOM 405 N TYR A 62 -13.995 -7.213 -3.294 1.00 1.42 N ATOM 406 CA TYR A 62 -14.700 -6.866 -2.045 1.00 55.31 C ATOM 407 C TYR A 62 -13.769 -6.899 -0.821 1.00 35.00 C ATOM 408 O TYR A 62 -13.740 -5.963 -0.027 1.00 75.42 O ATOM 409 CB TYR A 62 -15.900 -7.798 -1.812 1.00 21.54 C ATOM 410 CG TYR A 62 -16.554 -7.597 -0.455 1.00 33.34 C ATOM 411 CD1 TYR A 62 -17.051 -6.349 -0.080 1.00 32.45 C ATOM 412 CD2 TYR A 62 -16.655 -8.643 0.460 1.00 74.12 C ATOM 413 CE1 TYR A 62 -17.625 -6.152 1.160 1.00 23.55 C ATOM 414 CE2 TYR A 62 -17.234 -8.451 1.700 1.00 73.11 C ATOM 415 CZ TYR A 62 -17.715 -7.205 2.046 1.00 32.44 C ATOM 416 OH TYR A 62 -18.285 -7.012 3.286 1.00 13.54 O ATOM 0 H TYR A 62 -14.511 -7.851 -3.901 1.00 1.42 H new ATOM 0 HA TYR A 62 -15.058 -5.844 -2.165 1.00 55.31 H new ATOM 0 HB2 TYR A 62 -16.640 -7.630 -2.594 1.00 21.54 H new ATOM 0 HB3 TYR A 62 -15.571 -8.833 -1.901 1.00 21.54 H new ATOM 0 HD1 TYR A 62 -16.986 -5.522 -0.772 1.00 32.45 H new ATOM 0 HD2 TYR A 62 -16.275 -9.619 0.196 1.00 74.12 H new ATOM 0 HE1 TYR A 62 -18.002 -5.178 1.435 1.00 23.55 H new ATOM 0 HE2 TYR A 62 -17.310 -9.273 2.396 1.00 73.11 H new ATOM 0 HH TYR A 62 -17.621 -7.194 3.983 1.00 13.54 H new ATOM 426 N HIS A 63 -13.023 -7.983 -0.651 1.00 71.43 N ATOM 427 CA HIS A 63 -11.995 -8.029 0.391 1.00 55.43 C ATOM 428 C HIS A 63 -10.653 -7.537 -0.149 1.00 44.42 C ATOM 429 O HIS A 63 -9.827 -8.323 -0.619 1.00 21.34 O ATOM 430 CB HIS A 63 -11.855 -9.435 0.989 1.00 53.12 C ATOM 431 CG HIS A 63 -12.845 -9.714 2.076 1.00 2.20 C ATOM 432 ND1 HIS A 63 -13.431 -10.944 2.275 1.00 2.05 N ATOM 433 CD2 HIS A 63 -13.326 -8.911 3.055 1.00 71.54 C ATOM 434 CE1 HIS A 63 -14.227 -10.888 3.322 1.00 25.11 C ATOM 435 NE2 HIS A 63 -14.181 -9.668 3.812 1.00 62.31 N ATOM 0 H HIS A 63 -13.105 -8.832 -1.210 1.00 71.43 H new ATOM 0 HA HIS A 63 -12.312 -7.361 1.192 1.00 55.43 H new ATOM 0 HB2 HIS A 63 -11.977 -10.174 0.197 1.00 53.12 H new ATOM 0 HB3 HIS A 63 -10.847 -9.556 1.385 1.00 53.12 H new ATOM 0 HD2 HIS A 63 -13.082 -7.870 3.210 1.00 71.54 H new ATOM 0 HE1 HIS A 63 -14.817 -11.704 3.712 1.00 25.11 H new ATOM 0 HE2 HIS A 63 -14.699 -9.338 4.626 1.00 62.31 H new ATOM 444 N TYR A 64 -10.454 -6.224 -0.100 1.00 23.31 N ATOM 445 CA TYR A 64 -9.213 -5.630 -0.579 1.00 64.10 C ATOM 446 C TYR A 64 -8.048 -5.987 0.361 1.00 22.23 C ATOM 447 O TYR A 64 -7.781 -5.311 1.354 1.00 55.23 O ATOM 448 CB TYR A 64 -9.362 -4.104 -0.764 1.00 32.13 C ATOM 449 CG TYR A 64 -9.541 -3.296 0.515 1.00 40.12 C ATOM 450 CD1 TYR A 64 -10.754 -3.278 1.192 1.00 70.15 C ATOM 451 CD2 TYR A 64 -8.494 -2.540 1.037 1.00 53.04 C ATOM 452 CE1 TYR A 64 -10.917 -2.534 2.345 1.00 23.32 C ATOM 453 CE2 TYR A 64 -8.652 -1.795 2.188 1.00 2.22 C ATOM 454 CZ TYR A 64 -9.864 -1.797 2.839 1.00 14.33 C ATOM 455 OH TYR A 64 -10.025 -1.051 3.988 1.00 0.31 O ATOM 0 H TYR A 64 -11.132 -5.555 0.264 1.00 23.31 H new ATOM 0 HA TYR A 64 -8.984 -6.047 -1.560 1.00 64.10 H new ATOM 0 HB2 TYR A 64 -8.480 -3.732 -1.286 1.00 32.13 H new ATOM 0 HB3 TYR A 64 -10.218 -3.917 -1.412 1.00 32.13 H new ATOM 0 HD1 TYR A 64 -11.583 -3.855 0.811 1.00 70.15 H new ATOM 0 HD2 TYR A 64 -7.540 -2.537 0.531 1.00 53.04 H new ATOM 0 HE1 TYR A 64 -11.868 -2.531 2.857 1.00 23.32 H new ATOM 0 HE2 TYR A 64 -7.829 -1.214 2.576 1.00 2.22 H new ATOM 0 HH TYR A 64 -10.689 -1.480 4.566 1.00 0.31 H new ATOM 465 N VAL A 65 -7.390 -7.099 0.064 1.00 0.42 N ATOM 466 CA VAL A 65 -6.257 -7.562 0.861 1.00 55.23 C ATOM 467 C VAL A 65 -4.937 -7.307 0.118 1.00 72.31 C ATOM 468 O VAL A 65 -4.645 -7.949 -0.894 1.00 44.33 O ATOM 469 CB VAL A 65 -6.405 -9.072 1.196 1.00 33.15 C ATOM 470 CG1 VAL A 65 -5.213 -9.580 2.009 1.00 44.02 C ATOM 471 CG2 VAL A 65 -7.722 -9.327 1.942 1.00 15.32 C ATOM 0 H VAL A 65 -7.621 -7.701 -0.726 1.00 0.42 H new ATOM 0 HA VAL A 65 -6.244 -7.001 1.795 1.00 55.23 H new ATOM 0 HB VAL A 65 -6.424 -9.626 0.258 1.00 33.15 H new ATOM 0 HG11 VAL A 65 -5.347 -10.640 2.227 1.00 44.02 H new ATOM 0 HG12 VAL A 65 -4.296 -9.440 1.436 1.00 44.02 H new ATOM 0 HG13 VAL A 65 -5.146 -9.023 2.943 1.00 44.02 H new ATOM 0 HG21 VAL A 65 -7.811 -10.389 2.170 1.00 15.32 H new ATOM 0 HG22 VAL A 65 -7.731 -8.755 2.870 1.00 15.32 H new ATOM 0 HG23 VAL A 65 -8.560 -9.018 1.317 1.00 15.32 H new ATOM 481 N SER A 66 -4.148 -6.363 0.626 1.00 45.55 N ATOM 482 CA SER A 66 -2.896 -5.952 -0.028 1.00 13.25 C ATOM 483 C SER A 66 -1.685 -6.723 0.516 1.00 61.01 C ATOM 484 O SER A 66 -1.761 -7.379 1.555 1.00 35.24 O ATOM 485 CB SER A 66 -2.678 -4.445 0.153 1.00 60.51 C ATOM 486 OG SER A 66 -2.632 -4.094 1.526 1.00 12.41 O ATOM 0 H SER A 66 -4.350 -5.863 1.492 1.00 45.55 H new ATOM 0 HA SER A 66 -2.988 -6.185 -1.089 1.00 13.25 H new ATOM 0 HB2 SER A 66 -1.748 -4.149 -0.332 1.00 60.51 H new ATOM 0 HB3 SER A 66 -3.482 -3.897 -0.338 1.00 60.51 H new ATOM 0 HG SER A 66 -3.518 -4.218 1.925 1.00 12.41 H new ATOM 492 N THR A 67 -0.565 -6.638 -0.202 1.00 73.22 N ATOM 493 CA THR A 67 0.668 -7.349 0.176 1.00 3.53 C ATOM 494 C THR A 67 1.902 -6.440 0.063 1.00 33.41 C ATOM 495 O THR A 67 2.072 -5.740 -0.938 1.00 74.02 O ATOM 496 CB THR A 67 0.905 -8.594 -0.718 1.00 73.01 C ATOM 497 OG1 THR A 67 0.968 -8.205 -2.100 1.00 31.22 O ATOM 498 CG2 THR A 67 -0.194 -9.638 -0.531 1.00 24.33 C ATOM 0 H THR A 67 -0.481 -6.082 -1.053 1.00 73.22 H new ATOM 0 HA THR A 67 0.533 -7.659 1.212 1.00 3.53 H new ATOM 0 HB THR A 67 1.853 -9.040 -0.417 1.00 73.01 H new ATOM 0 HG1 THR A 67 1.381 -7.319 -2.172 1.00 31.22 H new ATOM 0 HG21 THR A 67 0.006 -10.496 -1.173 1.00 24.33 H new ATOM 0 HG22 THR A 67 -0.216 -9.961 0.510 1.00 24.33 H new ATOM 0 HG23 THR A 67 -1.158 -9.203 -0.796 1.00 24.33 H new ATOM 506 N PRO A 68 2.792 -6.448 1.080 1.00 45.31 N ATOM 507 CA PRO A 68 4.023 -5.634 1.061 1.00 72.24 C ATOM 508 C PRO A 68 5.005 -6.071 -0.040 1.00 13.11 C ATOM 509 O PRO A 68 5.378 -7.247 -0.136 1.00 41.42 O ATOM 510 CB PRO A 68 4.626 -5.862 2.459 1.00 1.35 C ATOM 511 CG PRO A 68 4.056 -7.163 2.915 1.00 72.01 C ATOM 512 CD PRO A 68 2.674 -7.240 2.321 1.00 75.40 C ATOM 0 HA PRO A 68 3.814 -4.587 0.842 1.00 72.24 H new ATOM 0 HB2 PRO A 68 5.715 -5.900 2.418 1.00 1.35 H new ATOM 0 HB3 PRO A 68 4.361 -5.054 3.140 1.00 1.35 H new ATOM 0 HG2 PRO A 68 4.672 -7.998 2.580 1.00 72.01 H new ATOM 0 HG3 PRO A 68 4.017 -7.212 4.003 1.00 72.01 H new ATOM 0 HD2 PRO A 68 2.382 -8.270 2.115 1.00 75.40 H new ATOM 0 HD3 PRO A 68 1.924 -6.824 2.993 1.00 75.40 H new ATOM 520 N LYS A 69 5.420 -5.119 -0.874 1.00 43.20 N ATOM 521 CA LYS A 69 6.351 -5.398 -1.975 1.00 30.30 C ATOM 522 C LYS A 69 7.795 -5.081 -1.563 1.00 32.41 C ATOM 523 O LYS A 69 8.147 -3.922 -1.346 1.00 74.14 O ATOM 524 CB LYS A 69 5.966 -4.587 -3.223 1.00 60.34 C ATOM 525 CG LYS A 69 4.560 -4.890 -3.741 1.00 51.10 C ATOM 526 CD LYS A 69 4.208 -4.061 -4.980 1.00 10.10 C ATOM 527 CE LYS A 69 2.798 -4.371 -5.479 1.00 20.31 C ATOM 528 NZ LYS A 69 2.408 -3.538 -6.654 1.00 61.11 N ATOM 0 H LYS A 69 5.127 -4.144 -0.811 1.00 43.20 H new ATOM 0 HA LYS A 69 6.286 -6.460 -2.212 1.00 30.30 H new ATOM 0 HB2 LYS A 69 6.038 -3.524 -2.992 1.00 60.34 H new ATOM 0 HB3 LYS A 69 6.687 -4.790 -4.015 1.00 60.34 H new ATOM 0 HG2 LYS A 69 4.484 -5.950 -3.982 1.00 51.10 H new ATOM 0 HG3 LYS A 69 3.834 -4.689 -2.953 1.00 51.10 H new ATOM 0 HD2 LYS A 69 4.286 -3.000 -4.743 1.00 10.10 H new ATOM 0 HD3 LYS A 69 4.928 -4.265 -5.772 1.00 10.10 H new ATOM 0 HE2 LYS A 69 2.736 -5.425 -5.749 1.00 20.31 H new ATOM 0 HE3 LYS A 69 2.086 -4.207 -4.670 1.00 20.31 H new ATOM 0 HZ1 LYS A 69 1.372 -3.459 -6.695 1.00 61.11 H new ATOM 0 HZ2 LYS A 69 2.825 -2.590 -6.561 1.00 61.11 H new ATOM 0 HZ3 LYS A 69 2.755 -3.984 -7.527 1.00 61.11 H new ATOM 542 N ASP A 70 8.622 -6.117 -1.452 1.00 61.35 N ATOM 543 CA ASP A 70 10.023 -5.951 -1.060 1.00 14.25 C ATOM 544 C ASP A 70 10.829 -5.267 -2.183 1.00 0.55 C ATOM 545 O ASP A 70 11.202 -5.897 -3.180 1.00 13.44 O ATOM 546 CB ASP A 70 10.618 -7.316 -0.704 1.00 42.42 C ATOM 547 CG ASP A 70 11.996 -7.208 -0.074 1.00 22.51 C ATOM 548 OD1 ASP A 70 12.091 -6.733 1.076 1.00 75.01 O ATOM 549 OD2 ASP A 70 12.988 -7.613 -0.719 1.00 41.43 O ATOM 0 H ASP A 70 8.348 -7.083 -1.628 1.00 61.35 H new ATOM 0 HA ASP A 70 10.075 -5.306 -0.183 1.00 14.25 H new ATOM 0 HB2 ASP A 70 9.948 -7.832 -0.016 1.00 42.42 H new ATOM 0 HB3 ASP A 70 10.682 -7.926 -1.605 1.00 42.42 H new ATOM 554 N ILE A 71 11.067 -3.967 -2.016 1.00 73.41 N ATOM 555 CA ILE A 71 11.702 -3.138 -3.047 1.00 52.14 C ATOM 556 C ILE A 71 13.237 -3.136 -2.921 1.00 34.33 C ATOM 557 O ILE A 71 13.779 -2.867 -1.850 1.00 11.31 O ATOM 558 CB ILE A 71 11.191 -1.676 -2.951 1.00 20.45 C ATOM 559 CG1 ILE A 71 9.655 -1.644 -3.017 1.00 2.21 C ATOM 560 CG2 ILE A 71 11.801 -0.807 -4.057 1.00 74.33 C ATOM 561 CD1 ILE A 71 9.059 -0.284 -2.737 1.00 32.54 C ATOM 0 H ILE A 71 10.827 -3.457 -1.166 1.00 73.41 H new ATOM 0 HA ILE A 71 11.435 -3.569 -4.012 1.00 52.14 H new ATOM 0 HB ILE A 71 11.506 -1.265 -1.992 1.00 20.45 H new ATOM 0 HG12 ILE A 71 9.337 -1.973 -4.006 1.00 2.21 H new ATOM 0 HG13 ILE A 71 9.255 -2.360 -2.299 1.00 2.21 H new ATOM 0 HG21 ILE A 71 11.426 0.213 -3.967 1.00 74.33 H new ATOM 0 HG22 ILE A 71 12.887 -0.805 -3.961 1.00 74.33 H new ATOM 0 HG23 ILE A 71 11.524 -1.210 -5.031 1.00 74.33 H new ATOM 0 HD11 ILE A 71 7.973 -0.342 -2.802 1.00 32.54 H new ATOM 0 HD12 ILE A 71 9.346 0.040 -1.736 1.00 32.54 H new ATOM 0 HD13 ILE A 71 9.428 0.433 -3.470 1.00 32.54 H new ATOM 573 N PRO A 72 13.967 -3.423 -4.020 1.00 71.42 N ATOM 574 CA PRO A 72 15.436 -3.335 -4.027 1.00 45.03 C ATOM 575 C PRO A 72 15.924 -1.909 -3.703 1.00 61.33 C ATOM 576 O PRO A 72 15.843 -1.007 -4.537 1.00 74.41 O ATOM 577 CB PRO A 72 15.824 -3.747 -5.462 1.00 4.34 C ATOM 578 CG PRO A 72 14.576 -3.578 -6.265 1.00 11.42 C ATOM 579 CD PRO A 72 13.437 -3.860 -5.322 1.00 54.32 C ATOM 0 HA PRO A 72 15.893 -3.970 -3.268 1.00 45.03 H new ATOM 0 HB2 PRO A 72 16.629 -3.122 -5.848 1.00 4.34 H new ATOM 0 HB3 PRO A 72 16.177 -4.778 -5.495 1.00 4.34 H new ATOM 0 HG2 PRO A 72 14.506 -2.569 -6.671 1.00 11.42 H new ATOM 0 HG3 PRO A 72 14.561 -4.264 -7.112 1.00 11.42 H new ATOM 0 HD2 PRO A 72 12.539 -3.307 -5.598 1.00 54.32 H new ATOM 0 HD3 PRO A 72 13.171 -4.917 -5.315 1.00 54.32 H new ATOM 587 N GLY A 73 16.400 -1.712 -2.471 1.00 41.05 N ATOM 588 CA GLY A 73 16.835 -0.387 -2.024 1.00 1.04 C ATOM 589 C GLY A 73 15.903 0.235 -0.981 1.00 31.13 C ATOM 590 O GLY A 73 16.236 1.251 -0.371 1.00 61.23 O ATOM 0 H GLY A 73 16.494 -2.447 -1.770 1.00 41.05 H new ATOM 0 HA2 GLY A 73 17.838 -0.464 -1.605 1.00 1.04 H new ATOM 0 HA3 GLY A 73 16.899 0.277 -2.886 1.00 1.04 H new ATOM 594 N TYR A 74 14.729 -0.367 -0.781 1.00 3.25 N ATOM 595 CA TYR A 74 13.774 0.093 0.242 1.00 5.52 C ATOM 596 C TYR A 74 13.242 -1.059 1.107 1.00 32.44 C ATOM 597 O TYR A 74 12.944 -2.144 0.614 1.00 43.34 O ATOM 598 CB TYR A 74 12.605 0.835 -0.408 1.00 53.41 C ATOM 599 CG TYR A 74 12.940 2.259 -0.787 1.00 64.22 C ATOM 600 CD1 TYR A 74 12.798 3.287 0.137 1.00 32.14 C ATOM 601 CD2 TYR A 74 13.397 2.580 -2.058 1.00 5.00 C ATOM 602 CE1 TYR A 74 13.096 4.589 -0.193 1.00 22.12 C ATOM 603 CE2 TYR A 74 13.698 3.882 -2.397 1.00 15.12 C ATOM 604 CZ TYR A 74 13.546 4.885 -1.462 1.00 25.12 C ATOM 605 OH TYR A 74 13.838 6.189 -1.799 1.00 63.12 O ATOM 0 H TYR A 74 14.412 -1.177 -1.313 1.00 3.25 H new ATOM 0 HA TYR A 74 14.319 0.773 0.897 1.00 5.52 H new ATOM 0 HB2 TYR A 74 12.290 0.293 -1.300 1.00 53.41 H new ATOM 0 HB3 TYR A 74 11.758 0.838 0.279 1.00 53.41 H new ATOM 0 HD1 TYR A 74 12.447 3.060 1.133 1.00 32.14 H new ATOM 0 HD2 TYR A 74 13.519 1.798 -2.793 1.00 5.00 H new ATOM 0 HE1 TYR A 74 12.978 5.375 0.538 1.00 22.12 H new ATOM 0 HE2 TYR A 74 14.051 4.116 -3.390 1.00 15.12 H new ATOM 0 HH TYR A 74 14.144 6.226 -2.729 1.00 63.12 H new ATOM 615 N LYS A 75 13.110 -0.792 2.404 1.00 31.22 N ATOM 616 CA LYS A 75 12.661 -1.798 3.375 1.00 53.43 C ATOM 617 C LYS A 75 11.341 -1.369 4.034 1.00 34.33 C ATOM 618 O LYS A 75 11.189 -0.214 4.429 1.00 30.04 O ATOM 619 CB LYS A 75 13.747 -1.983 4.444 1.00 65.22 C ATOM 620 CG LYS A 75 13.697 -3.322 5.173 1.00 1.04 C ATOM 621 CD LYS A 75 14.908 -3.500 6.084 1.00 11.13 C ATOM 622 CE LYS A 75 14.984 -4.899 6.679 1.00 64.21 C ATOM 623 NZ LYS A 75 15.079 -5.953 5.631 1.00 51.20 N ATOM 0 H LYS A 75 13.309 0.121 2.814 1.00 31.22 H new ATOM 0 HA LYS A 75 12.489 -2.741 2.856 1.00 53.43 H new ATOM 0 HB2 LYS A 75 14.724 -1.877 3.973 1.00 65.22 H new ATOM 0 HB3 LYS A 75 13.658 -1.181 5.177 1.00 65.22 H new ATOM 0 HG2 LYS A 75 12.783 -3.384 5.763 1.00 1.04 H new ATOM 0 HG3 LYS A 75 13.663 -4.134 4.446 1.00 1.04 H new ATOM 0 HD2 LYS A 75 15.818 -3.298 5.518 1.00 11.13 H new ATOM 0 HD3 LYS A 75 14.864 -2.767 6.890 1.00 11.13 H new ATOM 0 HE2 LYS A 75 15.850 -4.965 7.338 1.00 64.21 H new ATOM 0 HE3 LYS A 75 14.102 -5.079 7.293 1.00 64.21 H new ATOM 0 HZ1 LYS A 75 15.835 -6.623 5.880 1.00 51.20 H new ATOM 0 HZ2 LYS A 75 14.174 -6.461 5.567 1.00 51.20 H new ATOM 0 HZ3 LYS A 75 15.295 -5.512 4.714 1.00 51.20 H new ATOM 637 N LEU A 76 10.392 -2.293 4.156 1.00 43.25 N ATOM 638 CA LEU A 76 9.081 -1.981 4.740 1.00 23.12 C ATOM 639 C LEU A 76 9.197 -1.464 6.186 1.00 1.11 C ATOM 640 O LEU A 76 9.730 -2.145 7.061 1.00 54.52 O ATOM 641 CB LEU A 76 8.180 -3.223 4.707 1.00 60.01 C ATOM 642 CG LEU A 76 6.758 -3.011 5.256 1.00 1.11 C ATOM 643 CD1 LEU A 76 5.977 -2.024 4.387 1.00 1.45 C ATOM 644 CD2 LEU A 76 6.021 -4.344 5.365 1.00 40.13 C ATOM 0 H LEU A 76 10.501 -3.263 3.860 1.00 43.25 H new ATOM 0 HA LEU A 76 8.640 -1.187 4.138 1.00 23.12 H new ATOM 0 HB2 LEU A 76 8.107 -3.573 3.677 1.00 60.01 H new ATOM 0 HB3 LEU A 76 8.660 -4.016 5.280 1.00 60.01 H new ATOM 0 HG LEU A 76 6.839 -2.583 6.255 1.00 1.11 H new ATOM 0 HD11 LEU A 76 4.976 -1.892 4.797 1.00 1.45 H new ATOM 0 HD12 LEU A 76 6.493 -1.064 4.373 1.00 1.45 H new ATOM 0 HD13 LEU A 76 5.905 -2.412 3.371 1.00 1.45 H new ATOM 0 HD21 LEU A 76 5.017 -4.174 5.755 1.00 40.13 H new ATOM 0 HD22 LEU A 76 5.954 -4.804 4.379 1.00 40.13 H new ATOM 0 HD23 LEU A 76 6.565 -5.006 6.039 1.00 40.13 H new ATOM 656 N ARG A 77 8.695 -0.252 6.421 1.00 50.21 N ATOM 657 CA ARG A 77 8.641 0.323 7.771 1.00 21.33 C ATOM 658 C ARG A 77 7.449 -0.229 8.564 1.00 1.54 C ATOM 659 O ARG A 77 7.609 -0.801 9.645 1.00 73.21 O ATOM 660 CB ARG A 77 8.537 1.859 7.704 1.00 24.31 C ATOM 661 CG ARG A 77 8.212 2.513 9.049 1.00 41.21 C ATOM 662 CD ARG A 77 8.055 4.029 8.936 1.00 60.30 C ATOM 663 NE ARG A 77 9.318 4.698 8.631 1.00 34.10 N ATOM 664 CZ ARG A 77 9.554 5.965 8.859 1.00 5.14 C ATOM 665 NH1 ARG A 77 8.637 6.732 9.361 1.00 21.44 N ATOM 666 NH2 ARG A 77 10.712 6.459 8.574 1.00 64.42 N ATOM 0 H ARG A 77 8.318 0.355 5.693 1.00 50.21 H new ATOM 0 HA ARG A 77 9.563 0.043 8.280 1.00 21.33 H new ATOM 0 HB2 ARG A 77 9.479 2.262 7.332 1.00 24.31 H new ATOM 0 HB3 ARG A 77 7.767 2.131 6.982 1.00 24.31 H new ATOM 0 HG2 ARG A 77 7.292 2.084 9.446 1.00 41.21 H new ATOM 0 HG3 ARG A 77 9.004 2.284 9.762 1.00 41.21 H new ATOM 0 HD2 ARG A 77 7.328 4.259 8.158 1.00 60.30 H new ATOM 0 HD3 ARG A 77 7.656 4.421 9.871 1.00 60.30 H new ATOM 0 HE ARG A 77 10.064 4.141 8.213 1.00 34.10 H new ATOM 0 HH11 ARG A 77 7.718 6.350 9.583 1.00 21.44 H new ATOM 0 HH12 ARG A 77 8.835 7.718 9.534 1.00 21.44 H new ATOM 0 HH21 ARG A 77 11.436 5.863 8.174 1.00 64.42 H new ATOM 0 HH22 ARG A 77 10.903 7.446 8.749 1.00 64.42 H new ATOM 680 N GLU A 78 6.249 -0.043 8.024 1.00 44.22 N ATOM 681 CA GLU A 78 5.026 -0.411 8.733 1.00 61.03 C ATOM 682 C GLU A 78 3.865 -0.697 7.770 1.00 34.52 C ATOM 683 O GLU A 78 3.807 -0.161 6.661 1.00 0.42 O ATOM 684 CB GLU A 78 4.644 0.714 9.705 1.00 33.34 C ATOM 685 CG GLU A 78 3.319 0.495 10.425 1.00 64.54 C ATOM 686 CD GLU A 78 3.018 1.573 11.453 1.00 35.41 C ATOM 687 OE1 GLU A 78 2.743 2.724 11.056 1.00 35.21 O ATOM 688 OE2 GLU A 78 3.048 1.276 12.665 1.00 44.11 O ATOM 0 H GLU A 78 6.096 0.360 7.099 1.00 44.22 H new ATOM 0 HA GLU A 78 5.219 -1.331 9.285 1.00 61.03 H new ATOM 0 HB2 GLU A 78 5.435 0.821 10.448 1.00 33.34 H new ATOM 0 HB3 GLU A 78 4.594 1.653 9.154 1.00 33.34 H new ATOM 0 HG2 GLU A 78 2.513 0.465 9.691 1.00 64.54 H new ATOM 0 HG3 GLU A 78 3.336 -0.476 10.919 1.00 64.54 H new ATOM 695 N ILE A 79 2.947 -1.547 8.219 1.00 42.25 N ATOM 696 CA ILE A 79 1.745 -1.895 7.455 1.00 65.22 C ATOM 697 C ILE A 79 0.519 -1.122 7.988 1.00 63.22 C ATOM 698 O ILE A 79 0.183 -1.218 9.169 1.00 20.00 O ATOM 699 CB ILE A 79 1.471 -3.420 7.525 1.00 4.44 C ATOM 700 CG1 ILE A 79 2.640 -4.196 6.894 1.00 61.44 C ATOM 701 CG2 ILE A 79 0.147 -3.779 6.841 1.00 31.04 C ATOM 702 CD1 ILE A 79 2.473 -5.700 6.930 1.00 73.25 C ATOM 0 H ILE A 79 3.012 -2.016 9.122 1.00 42.25 H new ATOM 0 HA ILE A 79 1.917 -1.615 6.416 1.00 65.22 H new ATOM 0 HB ILE A 79 1.386 -3.705 8.574 1.00 4.44 H new ATOM 0 HG12 ILE A 79 2.756 -3.879 5.858 1.00 61.44 H new ATOM 0 HG13 ILE A 79 3.561 -3.931 7.413 1.00 61.44 H new ATOM 0 HG21 ILE A 79 -0.017 -4.855 6.907 1.00 31.04 H new ATOM 0 HG22 ILE A 79 -0.672 -3.256 7.336 1.00 31.04 H new ATOM 0 HG23 ILE A 79 0.186 -3.482 5.793 1.00 31.04 H new ATOM 0 HD11 ILE A 79 3.338 -6.173 6.466 1.00 73.25 H new ATOM 0 HD12 ILE A 79 2.389 -6.032 7.965 1.00 73.25 H new ATOM 0 HD13 ILE A 79 1.571 -5.979 6.385 1.00 73.25 H new ATOM 714 N PRO A 80 -0.165 -0.342 7.126 1.00 52.44 N ATOM 715 CA PRO A 80 -1.338 0.465 7.534 1.00 72.44 C ATOM 716 C PRO A 80 -2.518 -0.375 8.073 1.00 42.04 C ATOM 717 O PRO A 80 -2.717 -1.530 7.683 1.00 41.45 O ATOM 718 CB PRO A 80 -1.734 1.196 6.238 1.00 62.52 C ATOM 719 CG PRO A 80 -1.136 0.378 5.142 1.00 70.42 C ATOM 720 CD PRO A 80 0.148 -0.171 5.697 1.00 45.04 C ATOM 0 HA PRO A 80 -1.091 1.127 8.364 1.00 72.44 H new ATOM 0 HB2 PRO A 80 -2.817 1.262 6.136 1.00 62.52 H new ATOM 0 HB3 PRO A 80 -1.350 2.216 6.226 1.00 62.52 H new ATOM 0 HG2 PRO A 80 -1.808 -0.426 4.842 1.00 70.42 H new ATOM 0 HG3 PRO A 80 -0.951 0.986 4.256 1.00 70.42 H new ATOM 0 HD2 PRO A 80 0.422 -1.115 5.226 1.00 45.04 H new ATOM 0 HD3 PRO A 80 0.981 0.515 5.544 1.00 45.04 H new ATOM 728 N HIS A 81 -3.315 0.229 8.961 1.00 71.24 N ATOM 729 CA HIS A 81 -4.449 -0.463 9.601 1.00 64.53 C ATOM 730 C HIS A 81 -5.541 -0.870 8.590 1.00 21.21 C ATOM 731 O HIS A 81 -6.395 -1.702 8.890 1.00 5.33 O ATOM 732 CB HIS A 81 -5.059 0.417 10.704 1.00 23.43 C ATOM 733 CG HIS A 81 -5.595 1.734 10.214 1.00 42.15 C ATOM 734 ND1 HIS A 81 -4.904 2.921 10.333 1.00 63.23 N ATOM 735 CD2 HIS A 81 -6.768 2.049 9.608 1.00 54.31 C ATOM 736 CE1 HIS A 81 -5.621 3.902 9.825 1.00 23.14 C ATOM 737 NE2 HIS A 81 -6.751 3.402 9.380 1.00 73.01 N ATOM 0 H HIS A 81 -3.199 1.198 9.256 1.00 71.24 H new ATOM 0 HA HIS A 81 -4.054 -1.379 10.039 1.00 64.53 H new ATOM 0 HB2 HIS A 81 -5.866 -0.133 11.188 1.00 23.43 H new ATOM 0 HB3 HIS A 81 -4.301 0.606 11.464 1.00 23.43 H new ATOM 0 HD2 HIS A 81 -7.564 1.365 9.354 1.00 54.31 H new ATOM 0 HE1 HIS A 81 -5.329 4.941 9.782 1.00 23.14 H new ATOM 0 HE2 HIS A 81 -7.498 3.935 8.935 1.00 73.01 H new ATOM 746 N ASN A 82 -5.513 -0.277 7.399 1.00 30.35 N ATOM 747 CA ASN A 82 -6.508 -0.574 6.357 1.00 52.51 C ATOM 748 C ASN A 82 -5.925 -1.468 5.247 1.00 25.12 C ATOM 749 O ASN A 82 -6.476 -1.543 4.153 1.00 1.30 O ATOM 750 CB ASN A 82 -7.038 0.733 5.750 1.00 72.23 C ATOM 751 CG ASN A 82 -5.940 1.575 5.120 1.00 41.25 C ATOM 752 OD1 ASN A 82 -4.797 1.557 5.562 1.00 20.20 O ATOM 753 ND2 ASN A 82 -6.270 2.315 4.078 1.00 2.51 N ATOM 0 H ASN A 82 -4.814 0.413 7.126 1.00 30.35 H new ATOM 0 HA ASN A 82 -7.327 -1.119 6.827 1.00 52.51 H new ATOM 0 HB2 ASN A 82 -7.789 0.500 4.996 1.00 72.23 H new ATOM 0 HB3 ASN A 82 -7.535 1.314 6.527 1.00 72.23 H new ATOM 0 HD21 ASN A 82 -5.565 2.892 3.619 1.00 2.51 H new ATOM 0 HD22 ASN A 82 -7.230 2.310 3.732 1.00 2.51 H new ATOM 760 N ALA A 83 -4.824 -2.154 5.538 1.00 23.51 N ATOM 761 CA ALA A 83 -4.169 -3.027 4.553 1.00 2.22 C ATOM 762 C ALA A 83 -5.062 -4.212 4.137 1.00 72.52 C ATOM 763 O ALA A 83 -4.945 -4.732 3.023 1.00 44.32 O ATOM 764 CB ALA A 83 -2.842 -3.531 5.107 1.00 54.31 C ATOM 0 H ALA A 83 -4.362 -2.126 6.447 1.00 23.51 H new ATOM 0 HA ALA A 83 -3.988 -2.433 3.657 1.00 2.22 H new ATOM 0 HB1 ALA A 83 -2.363 -4.177 4.372 1.00 54.31 H new ATOM 0 HB2 ALA A 83 -2.192 -2.683 5.323 1.00 54.31 H new ATOM 0 HB3 ALA A 83 -3.021 -4.094 6.023 1.00 54.31 H new ATOM 770 N THR A 84 -5.943 -4.637 5.042 1.00 51.23 N ATOM 771 CA THR A 84 -6.879 -5.742 4.772 1.00 64.40 C ATOM 772 C THR A 84 -8.279 -5.408 5.300 1.00 21.45 C ATOM 773 O THR A 84 -8.420 -4.924 6.423 1.00 61.54 O ATOM 774 CB THR A 84 -6.420 -7.071 5.434 1.00 51.21 C ATOM 775 OG1 THR A 84 -6.434 -6.948 6.867 1.00 62.02 O ATOM 776 CG2 THR A 84 -5.020 -7.468 4.977 1.00 70.02 C ATOM 0 H THR A 84 -6.033 -4.234 5.975 1.00 51.23 H new ATOM 0 HA THR A 84 -6.899 -5.870 3.690 1.00 64.40 H new ATOM 0 HB THR A 84 -7.120 -7.848 5.125 1.00 51.21 H new ATOM 0 HG1 THR A 84 -6.144 -7.793 7.271 1.00 62.02 H new ATOM 0 HG21 THR A 84 -4.731 -8.402 5.459 1.00 70.02 H new ATOM 0 HG22 THR A 84 -5.015 -7.602 3.895 1.00 70.02 H new ATOM 0 HG23 THR A 84 -4.313 -6.685 5.249 1.00 70.02 H new ATOM 784 N GLY A 85 -9.313 -5.653 4.496 1.00 75.44 N ATOM 785 CA GLY A 85 -10.676 -5.415 4.966 1.00 33.13 C ATOM 786 C GLY A 85 -11.741 -5.489 3.876 1.00 32.44 C ATOM 787 O GLY A 85 -11.519 -6.048 2.802 1.00 63.03 O ATOM 0 H GLY A 85 -9.238 -6.006 3.542 1.00 75.44 H new ATOM 0 HA2 GLY A 85 -10.913 -6.146 5.739 1.00 33.13 H new ATOM 0 HA3 GLY A 85 -10.720 -4.431 5.433 1.00 33.13 H new ATOM 791 N ASN A 86 -12.908 -4.922 4.171 1.00 23.43 N ATOM 792 CA ASN A 86 -14.045 -4.918 3.246 1.00 41.41 C ATOM 793 C ASN A 86 -14.182 -3.563 2.531 1.00 60.34 C ATOM 794 O ASN A 86 -14.166 -2.511 3.179 1.00 70.35 O ATOM 795 CB ASN A 86 -15.337 -5.205 4.023 1.00 75.12 C ATOM 796 CG ASN A 86 -15.275 -6.499 4.810 1.00 24.44 C ATOM 797 OD1 ASN A 86 -15.685 -7.550 4.335 1.00 61.03 O ATOM 798 ND2 ASN A 86 -14.752 -6.437 6.017 1.00 33.50 N ATOM 0 H ASN A 86 -13.095 -4.452 5.057 1.00 23.43 H new ATOM 0 HA ASN A 86 -13.872 -5.689 2.496 1.00 41.41 H new ATOM 0 HB2 ASN A 86 -15.536 -4.379 4.706 1.00 75.12 H new ATOM 0 HB3 ASN A 86 -16.173 -5.250 3.325 1.00 75.12 H new ATOM 0 HD21 ASN A 86 -14.679 -7.281 6.585 1.00 33.50 H new ATOM 0 HD22 ASN A 86 -14.420 -5.545 6.384 1.00 33.50 H new ATOM 805 N ILE A 87 -14.312 -3.584 1.206 1.00 3.41 N ATOM 806 CA ILE A 87 -14.584 -2.359 0.451 1.00 52.03 C ATOM 807 C ILE A 87 -16.002 -1.867 0.743 1.00 43.44 C ATOM 808 O ILE A 87 -16.976 -2.323 0.140 1.00 54.21 O ATOM 809 CB ILE A 87 -14.415 -2.544 -1.079 1.00 1.20 C ATOM 810 CG1 ILE A 87 -12.972 -2.941 -1.420 1.00 13.41 C ATOM 811 CG2 ILE A 87 -14.807 -1.264 -1.820 1.00 70.15 C ATOM 812 CD1 ILE A 87 -12.689 -3.015 -2.907 1.00 25.12 C ATOM 0 H ILE A 87 -14.235 -4.426 0.636 1.00 3.41 H new ATOM 0 HA ILE A 87 -13.849 -1.623 0.777 1.00 52.03 H new ATOM 0 HB ILE A 87 -15.077 -3.347 -1.402 1.00 1.20 H new ATOM 0 HG12 ILE A 87 -12.291 -2.221 -0.966 1.00 13.41 H new ATOM 0 HG13 ILE A 87 -12.757 -3.910 -0.971 1.00 13.41 H new ATOM 0 HG21 ILE A 87 -14.682 -1.412 -2.893 1.00 70.15 H new ATOM 0 HG22 ILE A 87 -15.848 -1.024 -1.606 1.00 70.15 H new ATOM 0 HG23 ILE A 87 -14.170 -0.443 -1.490 1.00 70.15 H new ATOM 0 HD11 ILE A 87 -11.649 -3.301 -3.066 1.00 25.12 H new ATOM 0 HD12 ILE A 87 -13.344 -3.756 -3.365 1.00 25.12 H new ATOM 0 HD13 ILE A 87 -12.870 -2.041 -3.361 1.00 25.12 H new ATOM 824 N THR A 88 -16.109 -0.956 1.695 1.00 10.02 N ATOM 825 CA THR A 88 -17.405 -0.404 2.101 1.00 20.42 C ATOM 826 C THR A 88 -17.689 0.914 1.373 1.00 10.25 C ATOM 827 O THR A 88 -18.840 1.243 1.077 1.00 53.14 O ATOM 828 CB THR A 88 -17.449 -0.180 3.629 1.00 2.22 C ATOM 829 OG1 THR A 88 -16.473 0.807 4.010 1.00 53.33 O ATOM 830 CG2 THR A 88 -17.173 -1.490 4.375 1.00 21.41 C ATOM 0 H THR A 88 -15.313 -0.577 2.208 1.00 10.02 H new ATOM 0 HA THR A 88 -18.175 -1.126 1.829 1.00 20.42 H new ATOM 0 HB THR A 88 -18.445 0.173 3.896 1.00 2.22 H new ATOM 0 HG1 THR A 88 -16.814 1.702 3.801 1.00 53.33 H new ATOM 0 HG21 THR A 88 -17.208 -1.311 5.450 1.00 21.41 H new ATOM 0 HG22 THR A 88 -17.928 -2.228 4.105 1.00 21.41 H new ATOM 0 HG23 THR A 88 -16.186 -1.863 4.102 1.00 21.41 H new ATOM 838 N ASP A 89 -16.624 1.661 1.087 1.00 32.13 N ATOM 839 CA ASP A 89 -16.708 2.918 0.334 1.00 3.33 C ATOM 840 C ASP A 89 -15.626 2.953 -0.757 1.00 20.12 C ATOM 841 O ASP A 89 -14.663 2.185 -0.709 1.00 65.42 O ATOM 842 CB ASP A 89 -16.541 4.117 1.277 1.00 4.32 C ATOM 843 CG ASP A 89 -17.604 4.152 2.362 1.00 71.11 C ATOM 844 OD1 ASP A 89 -17.388 3.548 3.434 1.00 31.41 O ATOM 845 OD2 ASP A 89 -18.667 4.772 2.145 1.00 61.33 O ATOM 0 H ASP A 89 -15.676 1.414 1.370 1.00 32.13 H new ATOM 0 HA ASP A 89 -17.689 2.977 -0.137 1.00 3.33 H new ATOM 0 HB2 ASP A 89 -15.555 4.078 1.739 1.00 4.32 H new ATOM 0 HB3 ASP A 89 -16.585 5.040 0.699 1.00 4.32 H new ATOM 850 N THR A 90 -15.778 3.839 -1.738 1.00 71.15 N ATOM 851 CA THR A 90 -14.800 3.942 -2.833 1.00 12.35 C ATOM 852 C THR A 90 -13.806 5.085 -2.596 1.00 12.13 C ATOM 853 O THR A 90 -14.073 6.009 -1.826 1.00 75.11 O ATOM 854 CB THR A 90 -15.481 4.137 -4.213 1.00 2.42 C ATOM 855 OG1 THR A 90 -14.498 4.114 -5.260 1.00 24.05 O ATOM 856 CG2 THR A 90 -16.264 5.442 -4.277 1.00 42.54 C ATOM 0 H THR A 90 -16.558 4.493 -1.803 1.00 71.15 H new ATOM 0 HA THR A 90 -14.262 2.994 -2.844 1.00 12.35 H new ATOM 0 HB THR A 90 -16.182 3.314 -4.350 1.00 2.42 H new ATOM 0 HG1 THR A 90 -14.940 4.236 -6.126 1.00 24.05 H new ATOM 0 HG21 THR A 90 -16.726 5.541 -5.259 1.00 42.54 H new ATOM 0 HG22 THR A 90 -17.039 5.439 -3.510 1.00 42.54 H new ATOM 0 HG23 THR A 90 -15.588 6.280 -4.107 1.00 42.54 H new ATOM 864 N GLY A 91 -12.653 5.009 -3.255 1.00 51.41 N ATOM 865 CA GLY A 91 -11.625 6.035 -3.111 1.00 22.43 C ATOM 866 C GLY A 91 -10.741 5.847 -1.878 1.00 1.42 C ATOM 867 O GLY A 91 -10.023 6.765 -1.474 1.00 54.12 O ATOM 0 H GLY A 91 -12.408 4.251 -3.892 1.00 51.41 H new ATOM 0 HA2 GLY A 91 -10.997 6.035 -4.002 1.00 22.43 H new ATOM 0 HA3 GLY A 91 -12.104 7.013 -3.059 1.00 22.43 H new ATOM 871 N ILE A 92 -10.801 4.663 -1.269 1.00 2.00 N ATOM 872 CA ILE A 92 -9.929 4.329 -0.136 1.00 72.40 C ATOM 873 C ILE A 92 -8.494 4.067 -0.619 1.00 23.15 C ATOM 874 O ILE A 92 -8.293 3.441 -1.660 1.00 53.20 O ATOM 875 CB ILE A 92 -10.441 3.076 0.625 1.00 35.11 C ATOM 876 CG1 ILE A 92 -11.879 3.304 1.129 1.00 54.35 C ATOM 877 CG2 ILE A 92 -9.505 2.727 1.789 1.00 52.05 C ATOM 878 CD1 ILE A 92 -12.510 2.081 1.769 1.00 72.33 C ATOM 0 H ILE A 92 -11.443 3.918 -1.539 1.00 2.00 H new ATOM 0 HA ILE A 92 -9.941 5.182 0.542 1.00 72.40 H new ATOM 0 HB ILE A 92 -10.449 2.233 -0.066 1.00 35.11 H new ATOM 0 HG12 ILE A 92 -11.874 4.119 1.853 1.00 54.35 H new ATOM 0 HG13 ILE A 92 -12.500 3.625 0.292 1.00 54.35 H new ATOM 0 HG21 ILE A 92 -9.883 1.846 2.308 1.00 52.05 H new ATOM 0 HG22 ILE A 92 -8.506 2.521 1.404 1.00 52.05 H new ATOM 0 HG23 ILE A 92 -9.460 3.566 2.483 1.00 52.05 H new ATOM 0 HD11 ILE A 92 -13.521 2.323 2.097 1.00 72.33 H new ATOM 0 HD12 ILE A 92 -12.549 1.269 1.042 1.00 72.33 H new ATOM 0 HD13 ILE A 92 -11.914 1.771 2.627 1.00 72.33 H new ATOM 890 N ILE A 93 -7.501 4.550 0.124 1.00 54.12 N ATOM 891 CA ILE A 93 -6.099 4.349 -0.261 1.00 41.21 C ATOM 892 C ILE A 93 -5.277 3.681 0.854 1.00 1.31 C ATOM 893 O ILE A 93 -5.262 4.130 2.002 1.00 24.12 O ATOM 894 CB ILE A 93 -5.430 5.680 -0.688 1.00 65.14 C ATOM 895 CG1 ILE A 93 -6.170 6.267 -1.906 1.00 54.51 C ATOM 896 CG2 ILE A 93 -3.945 5.471 -0.999 1.00 1.31 C ATOM 897 CD1 ILE A 93 -5.480 7.454 -2.543 1.00 63.34 C ATOM 0 H ILE A 93 -7.634 5.078 0.987 1.00 54.12 H new ATOM 0 HA ILE A 93 -6.112 3.674 -1.117 1.00 41.21 H new ATOM 0 HB ILE A 93 -5.497 6.388 0.138 1.00 65.14 H new ATOM 0 HG12 ILE A 93 -6.288 5.485 -2.656 1.00 54.51 H new ATOM 0 HG13 ILE A 93 -7.172 6.567 -1.598 1.00 54.51 H new ATOM 0 HG21 ILE A 93 -3.498 6.420 -1.296 1.00 1.31 H new ATOM 0 HG22 ILE A 93 -3.437 5.093 -0.112 1.00 1.31 H new ATOM 0 HG23 ILE A 93 -3.841 4.751 -1.811 1.00 1.31 H new ATOM 0 HD11 ILE A 93 -6.068 7.804 -3.392 1.00 63.34 H new ATOM 0 HD12 ILE A 93 -5.386 8.256 -1.811 1.00 63.34 H new ATOM 0 HD13 ILE A 93 -4.489 7.158 -2.886 1.00 63.34 H new ATOM 909 N VAL A 94 -4.604 2.590 0.495 1.00 41.35 N ATOM 910 CA VAL A 94 -3.715 1.865 1.402 1.00 54.13 C ATOM 911 C VAL A 94 -2.246 2.152 1.054 1.00 63.23 C ATOM 912 O VAL A 94 -1.750 1.715 0.017 1.00 13.21 O ATOM 913 CB VAL A 94 -3.973 0.339 1.320 1.00 61.11 C ATOM 914 CG1 VAL A 94 -3.084 -0.423 2.300 1.00 63.01 C ATOM 915 CG2 VAL A 94 -5.451 0.028 1.565 1.00 53.04 C ATOM 0 H VAL A 94 -4.660 2.181 -0.438 1.00 41.35 H new ATOM 0 HA VAL A 94 -3.920 2.206 2.417 1.00 54.13 H new ATOM 0 HB VAL A 94 -3.717 0.007 0.314 1.00 61.11 H new ATOM 0 HG11 VAL A 94 -3.287 -1.491 2.220 1.00 63.01 H new ATOM 0 HG12 VAL A 94 -2.037 -0.234 2.064 1.00 63.01 H new ATOM 0 HG13 VAL A 94 -3.293 -0.089 3.316 1.00 63.01 H new ATOM 0 HG21 VAL A 94 -5.611 -1.048 1.503 1.00 53.04 H new ATOM 0 HG22 VAL A 94 -5.738 0.381 2.555 1.00 53.04 H new ATOM 0 HG23 VAL A 94 -6.058 0.529 0.811 1.00 53.04 H new ATOM 925 N ARG A 95 -1.560 2.902 1.911 1.00 13.34 N ATOM 926 CA ARG A 95 -0.161 3.283 1.649 1.00 4.44 C ATOM 927 C ARG A 95 0.840 2.513 2.520 1.00 53.40 C ATOM 928 O ARG A 95 0.864 2.655 3.741 1.00 11.41 O ATOM 929 CB ARG A 95 0.040 4.801 1.825 1.00 35.21 C ATOM 930 CG ARG A 95 -0.158 5.584 0.533 1.00 14.04 C ATOM 931 CD ARG A 95 -0.041 7.091 0.733 1.00 33.14 C ATOM 932 NE ARG A 95 -0.359 7.815 -0.493 1.00 23.51 N ATOM 933 CZ ARG A 95 -0.010 9.045 -0.748 1.00 31.53 C ATOM 934 NH1 ARG A 95 0.675 9.733 0.113 1.00 2.51 N ATOM 935 NH2 ARG A 95 -0.350 9.582 -1.871 1.00 21.21 N ATOM 0 H ARG A 95 -1.939 3.259 2.788 1.00 13.34 H new ATOM 0 HA ARG A 95 0.040 3.012 0.612 1.00 4.44 H new ATOM 0 HB2 ARG A 95 -0.658 5.169 2.577 1.00 35.21 H new ATOM 0 HB3 ARG A 95 1.045 4.987 2.205 1.00 35.21 H new ATOM 0 HG2 ARG A 95 0.581 5.261 -0.200 1.00 14.04 H new ATOM 0 HG3 ARG A 95 -1.139 5.352 0.119 1.00 14.04 H new ATOM 0 HD2 ARG A 95 -0.714 7.408 1.530 1.00 33.14 H new ATOM 0 HD3 ARG A 95 0.971 7.340 1.053 1.00 33.14 H new ATOM 0 HE ARG A 95 -0.896 7.321 -1.206 1.00 23.51 H new ATOM 0 HH11 ARG A 95 0.947 9.312 1.002 1.00 2.51 H new ATOM 0 HH12 ARG A 95 0.942 10.694 -0.099 1.00 2.51 H new ATOM 0 HH21 ARG A 95 -0.888 9.045 -2.551 1.00 21.21 H new ATOM 0 HH22 ARG A 95 -0.081 10.544 -2.079 1.00 21.21 H new ATOM 949 N TYR A 96 1.665 1.698 1.869 1.00 15.34 N ATOM 950 CA TYR A 96 2.781 1.027 2.534 1.00 2.32 C ATOM 951 C TYR A 96 4.018 1.930 2.543 1.00 53.23 C ATOM 952 O TYR A 96 4.457 2.416 1.499 1.00 45.03 O ATOM 953 CB TYR A 96 3.100 -0.306 1.840 1.00 11.40 C ATOM 954 CG TYR A 96 2.142 -1.423 2.203 1.00 64.02 C ATOM 955 CD1 TYR A 96 0.792 -1.344 1.876 1.00 43.33 C ATOM 956 CD2 TYR A 96 2.585 -2.550 2.887 1.00 13.30 C ATOM 957 CE1 TYR A 96 -0.085 -2.354 2.219 1.00 40.42 C ATOM 958 CE2 TYR A 96 1.713 -3.563 3.234 1.00 41.00 C ATOM 959 CZ TYR A 96 0.381 -3.463 2.897 1.00 3.30 C ATOM 960 OH TYR A 96 -0.489 -4.469 3.248 1.00 22.35 O ATOM 0 H TYR A 96 1.582 1.484 0.875 1.00 15.34 H new ATOM 0 HA TYR A 96 2.493 0.820 3.565 1.00 2.32 H new ATOM 0 HB2 TYR A 96 3.080 -0.158 0.760 1.00 11.40 H new ATOM 0 HB3 TYR A 96 4.114 -0.609 2.101 1.00 11.40 H new ATOM 0 HD1 TYR A 96 0.424 -0.478 1.345 1.00 43.33 H new ATOM 0 HD2 TYR A 96 3.629 -2.634 3.151 1.00 13.30 H new ATOM 0 HE1 TYR A 96 -1.130 -2.277 1.958 1.00 40.42 H new ATOM 0 HE2 TYR A 96 2.074 -4.430 3.767 1.00 41.00 H new ATOM 0 HH TYR A 96 -1.284 -4.429 2.676 1.00 22.35 H new ATOM 970 N ILE A 97 4.569 2.154 3.734 1.00 60.42 N ATOM 971 CA ILE A 97 5.707 3.061 3.910 1.00 42.55 C ATOM 972 C ILE A 97 7.031 2.280 3.959 1.00 2.23 C ATOM 973 O ILE A 97 7.169 1.335 4.741 1.00 23.13 O ATOM 974 CB ILE A 97 5.550 3.882 5.220 1.00 55.05 C ATOM 975 CG1 ILE A 97 4.106 4.413 5.360 1.00 25.05 C ATOM 976 CG2 ILE A 97 6.561 5.030 5.265 1.00 21.21 C ATOM 977 CD1 ILE A 97 3.651 5.306 4.220 1.00 42.20 C ATOM 0 H ILE A 97 4.245 1.718 4.598 1.00 60.42 H new ATOM 0 HA ILE A 97 5.726 3.738 3.056 1.00 42.55 H new ATOM 0 HB ILE A 97 5.752 3.222 6.064 1.00 55.05 H new ATOM 0 HG12 ILE A 97 3.426 3.564 5.434 1.00 25.05 H new ATOM 0 HG13 ILE A 97 4.025 4.968 6.294 1.00 25.05 H new ATOM 0 HG21 ILE A 97 6.433 5.591 6.191 1.00 21.21 H new ATOM 0 HG22 ILE A 97 7.572 4.626 5.222 1.00 21.21 H new ATOM 0 HG23 ILE A 97 6.399 5.691 4.414 1.00 21.21 H new ATOM 0 HD11 ILE A 97 2.627 5.633 4.400 1.00 42.20 H new ATOM 0 HD12 ILE A 97 4.304 6.176 4.157 1.00 42.20 H new ATOM 0 HD13 ILE A 97 3.695 4.751 3.283 1.00 42.20 H new ATOM 989 N TYR A 98 8.005 2.673 3.134 1.00 15.52 N ATOM 990 CA TYR A 98 9.302 1.985 3.087 1.00 10.35 C ATOM 991 C TYR A 98 10.453 2.916 3.477 1.00 2.23 C ATOM 992 O TYR A 98 10.567 4.032 2.973 1.00 62.52 O ATOM 993 CB TYR A 98 9.567 1.422 1.684 1.00 51.14 C ATOM 994 CG TYR A 98 8.535 0.416 1.203 1.00 25.41 C ATOM 995 CD1 TYR A 98 7.389 0.830 0.534 1.00 61.34 C ATOM 996 CD2 TYR A 98 8.716 -0.947 1.411 1.00 54.45 C ATOM 997 CE1 TYR A 98 6.454 -0.082 0.089 1.00 4.35 C ATOM 998 CE2 TYR A 98 7.785 -1.866 0.966 1.00 3.42 C ATOM 999 CZ TYR A 98 6.655 -1.428 0.308 1.00 53.32 C ATOM 1000 OH TYR A 98 5.729 -2.340 -0.148 1.00 65.43 O ATOM 0 H TYR A 98 7.923 3.461 2.491 1.00 15.52 H new ATOM 0 HA TYR A 98 9.254 1.169 3.808 1.00 10.35 H new ATOM 0 HB2 TYR A 98 9.607 2.250 0.976 1.00 51.14 H new ATOM 0 HB3 TYR A 98 10.549 0.948 1.676 1.00 51.14 H new ATOM 0 HD1 TYR A 98 7.228 1.884 0.360 1.00 61.34 H new ATOM 0 HD2 TYR A 98 9.598 -1.293 1.929 1.00 54.45 H new ATOM 0 HE1 TYR A 98 5.569 0.257 -0.428 1.00 4.35 H new ATOM 0 HE2 TYR A 98 7.941 -2.922 1.133 1.00 3.42 H new ATOM 0 HH TYR A 98 5.370 -2.848 0.609 1.00 65.43 H new ATOM 1010 N ASP A 99 11.302 2.445 4.380 1.00 60.05 N ATOM 1011 CA ASP A 99 12.521 3.161 4.740 1.00 71.33 C ATOM 1012 C ASP A 99 13.612 2.955 3.680 1.00 65.20 C ATOM 1013 O ASP A 99 13.780 1.858 3.140 1.00 15.00 O ATOM 1014 CB ASP A 99 13.024 2.702 6.111 1.00 24.52 C ATOM 1015 CG ASP A 99 12.128 3.166 7.245 1.00 33.14 C ATOM 1016 OD1 ASP A 99 11.813 4.369 7.303 1.00 44.23 O ATOM 1017 OD2 ASP A 99 11.746 2.332 8.092 1.00 55.01 O ATOM 0 H ASP A 99 11.169 1.566 4.880 1.00 60.05 H new ATOM 0 HA ASP A 99 12.287 4.224 4.788 1.00 71.33 H new ATOM 0 HB2 ASP A 99 13.088 1.614 6.125 1.00 24.52 H new ATOM 0 HB3 ASP A 99 14.033 3.083 6.270 1.00 24.52 H new ATOM 1022 N LYS A 100 14.350 4.016 3.385 1.00 24.10 N ATOM 1023 CA LYS A 100 15.379 3.983 2.352 1.00 64.24 C ATOM 1024 C LYS A 100 16.644 3.251 2.826 1.00 42.20 C ATOM 1025 O LYS A 100 17.337 3.703 3.738 1.00 13.01 O ATOM 1026 CB LYS A 100 15.695 5.417 1.932 1.00 33.23 C ATOM 1027 CG LYS A 100 16.642 5.530 0.750 1.00 63.55 C ATOM 1028 CD LYS A 100 16.744 6.971 0.267 1.00 10.01 C ATOM 1029 CE LYS A 100 17.026 7.938 1.414 1.00 42.14 C ATOM 1030 NZ LYS A 100 17.043 9.354 0.963 1.00 42.34 N ATOM 0 H LYS A 100 14.255 4.919 3.851 1.00 24.10 H new ATOM 0 HA LYS A 100 15.004 3.423 1.495 1.00 64.24 H new ATOM 0 HB2 LYS A 100 14.762 5.924 1.685 1.00 33.23 H new ATOM 0 HB3 LYS A 100 16.129 5.944 2.782 1.00 33.23 H new ATOM 0 HG2 LYS A 100 17.630 5.168 1.035 1.00 63.55 H new ATOM 0 HG3 LYS A 100 16.292 4.894 -0.063 1.00 63.55 H new ATOM 0 HD2 LYS A 100 17.537 7.049 -0.477 1.00 10.01 H new ATOM 0 HD3 LYS A 100 15.815 7.255 -0.227 1.00 10.01 H new ATOM 0 HE2 LYS A 100 16.267 7.814 2.187 1.00 42.14 H new ATOM 0 HE3 LYS A 100 17.986 7.691 1.867 1.00 42.14 H new ATOM 0 HZ1 LYS A 100 17.238 9.974 1.775 1.00 42.34 H new ATOM 0 HZ2 LYS A 100 17.784 9.481 0.244 1.00 42.34 H new ATOM 0 HZ3 LYS A 100 16.119 9.599 0.554 1.00 42.34 H new ATOM 1044 N ILE A 101 16.939 2.117 2.191 1.00 12.20 N ATOM 1045 CA ILE A 101 18.101 1.306 2.554 1.00 45.32 C ATOM 1046 C ILE A 101 19.391 1.927 2.007 1.00 20.22 C ATOM 1047 O ILE A 101 19.679 1.854 0.812 1.00 33.01 O ATOM 1048 CB ILE A 101 17.978 -0.151 2.027 1.00 44.11 C ATOM 1049 CG1 ILE A 101 16.727 -0.841 2.598 1.00 44.44 C ATOM 1050 CG2 ILE A 101 19.232 -0.958 2.368 1.00 30.11 C ATOM 1051 CD1 ILE A 101 16.514 -2.245 2.065 1.00 3.22 C ATOM 0 H ILE A 101 16.388 1.738 1.421 1.00 12.20 H new ATOM 0 HA ILE A 101 18.138 1.280 3.643 1.00 45.32 H new ATOM 0 HB ILE A 101 17.878 -0.106 0.942 1.00 44.11 H new ATOM 0 HG12 ILE A 101 16.808 -0.882 3.684 1.00 44.44 H new ATOM 0 HG13 ILE A 101 15.850 -0.236 2.366 1.00 44.44 H new ATOM 0 HG21 ILE A 101 19.124 -1.975 1.990 1.00 30.11 H new ATOM 0 HG22 ILE A 101 20.102 -0.490 1.908 1.00 30.11 H new ATOM 0 HG23 ILE A 101 19.364 -0.985 3.450 1.00 30.11 H new ATOM 0 HD11 ILE A 101 15.615 -2.671 2.510 1.00 3.22 H new ATOM 0 HD12 ILE A 101 16.401 -2.210 0.981 1.00 3.22 H new ATOM 0 HD13 ILE A 101 17.373 -2.865 2.320 1.00 3.22 H new