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 62 TYR OH : rot 165:sc= 0.741 USER MOD Set 1.2: A 86 ASN : amide:sc= 1.31 K(o=2.1,f=-4.2!) USER MOD Set 2.1: A 45 TYR OH : rot -2:sc= 1.04 USER MOD Set 2.2: A 69 LYS NZ :NH3+ -110:sc= 1.75 (180deg=-0.638) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -145:sc= 0.48 (180deg=-0.918!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -34:sc= 0.287 USER MOD Single : A 63 HIS : no HD1:sc= -0.145 X(o=-0.14,f=-0.015) USER MOD Single : A 64 TYR OH : rot 150:sc= 0 USER MOD Single : A 66 SER OG : rot 85:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 TYR OH : rot -169:sc= 0.45 USER MOD Single : A 75 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0522) USER MOD Single : A 81 HIS : no HD1:sc= -0.0202 X(o=-0.02,f=-0.061) USER MOD Single : A 82 ASN : amide:sc= 0.137 K(o=0.14,f=-7.7!) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 THR OG1 : rot 75:sc= 0.115 USER MOD Single : A 90 THR OG1 : rot 180:sc= -0.0403 USER MOD Single : A 96 TYR OH : rot 180:sc= -0.15 USER MOD Single : A 98 TYR OH : rot 148:sc= 0.0607 USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N PHE A 39 -16.770 1.290 -6.269 1.00 30.52 N ATOM 75 CA PHE A 39 -16.059 0.916 -5.031 1.00 14.00 C ATOM 76 C PHE A 39 -14.761 0.133 -5.310 1.00 42.51 C ATOM 77 O PHE A 39 -14.783 -1.067 -5.590 1.00 44.44 O ATOM 78 CB PHE A 39 -16.978 0.082 -4.122 1.00 43.20 C ATOM 79 CG PHE A 39 -18.093 0.874 -3.487 1.00 11.05 C ATOM 80 CD1 PHE A 39 -19.223 1.217 -4.215 1.00 23.20 C ATOM 81 CD2 PHE A 39 -18.008 1.279 -2.162 1.00 62.34 C ATOM 82 CE1 PHE A 39 -20.242 1.945 -3.634 1.00 62.14 C ATOM 83 CE2 PHE A 39 -19.027 2.007 -1.578 1.00 74.34 C ATOM 84 CZ PHE A 39 -20.144 2.341 -2.314 1.00 71.40 C ATOM 0 HA PHE A 39 -15.783 1.844 -4.531 1.00 14.00 H new ATOM 0 HB2 PHE A 39 -17.410 -0.731 -4.706 1.00 43.20 H new ATOM 0 HB3 PHE A 39 -16.377 -0.375 -3.336 1.00 43.20 H new ATOM 0 HD1 PHE A 39 -19.306 0.911 -5.247 1.00 23.20 H new ATOM 0 HD2 PHE A 39 -17.135 1.022 -1.581 1.00 62.34 H new ATOM 0 HE1 PHE A 39 -21.117 2.205 -4.212 1.00 62.14 H new ATOM 0 HE2 PHE A 39 -18.949 2.314 -0.546 1.00 74.34 H new ATOM 0 HZ PHE A 39 -20.941 2.911 -1.860 1.00 71.40 H new ATOM 94 N THR A 40 -13.631 0.836 -5.230 1.00 15.05 N ATOM 95 CA THR A 40 -12.304 0.239 -5.436 1.00 41.42 C ATOM 96 C THR A 40 -11.292 0.774 -4.416 1.00 51.33 C ATOM 97 O THR A 40 -11.507 1.817 -3.790 1.00 42.14 O ATOM 98 CB THR A 40 -11.748 0.521 -6.857 1.00 50.42 C ATOM 99 OG1 THR A 40 -11.788 1.930 -7.137 1.00 70.15 O ATOM 100 CG2 THR A 40 -12.527 -0.240 -7.927 1.00 23.03 C ATOM 0 H THR A 40 -13.606 1.834 -5.021 1.00 15.05 H new ATOM 0 HA THR A 40 -12.436 -0.836 -5.309 1.00 41.42 H new ATOM 0 HB THR A 40 -10.715 0.175 -6.880 1.00 50.42 H new ATOM 0 HG1 THR A 40 -11.433 2.095 -8.035 1.00 70.15 H new ATOM 0 HG21 THR A 40 -12.109 -0.018 -8.909 1.00 23.03 H new ATOM 0 HG22 THR A 40 -12.456 -1.311 -7.736 1.00 23.03 H new ATOM 0 HG23 THR A 40 -13.573 0.064 -7.901 1.00 23.03 H new ATOM 108 N VAL A 41 -10.191 0.049 -4.249 1.00 23.42 N ATOM 109 CA VAL A 41 -9.115 0.460 -3.341 1.00 72.55 C ATOM 110 C VAL A 41 -7.777 0.567 -4.076 1.00 44.42 C ATOM 111 O VAL A 41 -7.341 -0.373 -4.733 1.00 45.10 O ATOM 112 CB VAL A 41 -8.956 -0.533 -2.166 1.00 63.52 C ATOM 113 CG1 VAL A 41 -7.773 -0.140 -1.271 1.00 20.20 C ATOM 114 CG2 VAL A 41 -10.249 -0.620 -1.360 1.00 22.03 C ATOM 0 H VAL A 41 -10.016 -0.832 -4.732 1.00 23.42 H new ATOM 0 HA VAL A 41 -9.395 1.439 -2.951 1.00 72.55 H new ATOM 0 HB VAL A 41 -8.746 -1.520 -2.579 1.00 63.52 H new ATOM 0 HG11 VAL A 41 -7.683 -0.854 -0.452 1.00 20.20 H new ATOM 0 HG12 VAL A 41 -6.855 -0.144 -1.859 1.00 20.20 H new ATOM 0 HG13 VAL A 41 -7.940 0.858 -0.865 1.00 20.20 H new ATOM 0 HG21 VAL A 41 -10.118 -1.323 -0.538 1.00 22.03 H new ATOM 0 HG22 VAL A 41 -10.496 0.364 -0.961 1.00 22.03 H new ATOM 0 HG23 VAL A 41 -11.058 -0.963 -2.005 1.00 22.03 H new ATOM 124 N LYS A 42 -7.123 1.713 -3.958 1.00 4.44 N ATOM 125 CA LYS A 42 -5.803 1.905 -4.556 1.00 62.53 C ATOM 126 C LYS A 42 -4.697 1.555 -3.556 1.00 73.43 C ATOM 127 O LYS A 42 -4.774 1.921 -2.388 1.00 64.30 O ATOM 128 CB LYS A 42 -5.621 3.355 -5.007 1.00 34.54 C ATOM 129 CG LYS A 42 -4.377 3.571 -5.871 1.00 74.20 C ATOM 130 CD LYS A 42 -3.715 4.918 -5.600 1.00 11.21 C ATOM 131 CE LYS A 42 -2.765 5.308 -6.723 1.00 64.11 C ATOM 132 NZ LYS A 42 -2.236 6.687 -6.555 1.00 15.31 N ATOM 0 H LYS A 42 -7.481 2.525 -3.455 1.00 4.44 H new ATOM 0 HA LYS A 42 -5.733 1.243 -5.419 1.00 62.53 H new ATOM 0 HB2 LYS A 42 -6.502 3.667 -5.568 1.00 34.54 H new ATOM 0 HB3 LYS A 42 -5.559 3.996 -4.128 1.00 34.54 H new ATOM 0 HG2 LYS A 42 -3.661 2.771 -5.681 1.00 74.20 H new ATOM 0 HG3 LYS A 42 -4.652 3.509 -6.924 1.00 74.20 H new ATOM 0 HD2 LYS A 42 -4.481 5.685 -5.487 1.00 11.21 H new ATOM 0 HD3 LYS A 42 -3.168 4.873 -4.658 1.00 11.21 H new ATOM 0 HE2 LYS A 42 -1.934 4.603 -6.756 1.00 64.11 H new ATOM 0 HE3 LYS A 42 -3.284 5.233 -7.679 1.00 64.11 H new ATOM 0 HZ1 LYS A 42 -2.121 7.131 -7.489 1.00 15.31 H new ATOM 0 HZ2 LYS A 42 -2.902 7.247 -5.985 1.00 15.31 H new ATOM 0 HZ3 LYS A 42 -1.315 6.649 -6.073 1.00 15.31 H new ATOM 146 N VAL A 43 -3.665 0.864 -4.015 1.00 14.32 N ATOM 147 CA VAL A 43 -2.524 0.531 -3.161 1.00 14.40 C ATOM 148 C VAL A 43 -1.242 1.223 -3.661 1.00 31.05 C ATOM 149 O VAL A 43 -0.743 0.921 -4.745 1.00 64.34 O ATOM 150 CB VAL A 43 -2.292 -1.001 -3.091 1.00 2.23 C ATOM 151 CG1 VAL A 43 -1.217 -1.336 -2.058 1.00 44.12 C ATOM 152 CG2 VAL A 43 -3.596 -1.736 -2.772 1.00 13.23 C ATOM 0 H VAL A 43 -3.589 0.521 -4.973 1.00 14.32 H new ATOM 0 HA VAL A 43 -2.759 0.892 -2.160 1.00 14.40 H new ATOM 0 HB VAL A 43 -1.945 -1.337 -4.068 1.00 2.23 H new ATOM 0 HG11 VAL A 43 -1.069 -2.415 -2.024 1.00 44.12 H new ATOM 0 HG12 VAL A 43 -0.282 -0.850 -2.336 1.00 44.12 H new ATOM 0 HG13 VAL A 43 -1.533 -0.982 -1.077 1.00 44.12 H new ATOM 0 HG21 VAL A 43 -3.408 -2.809 -2.728 1.00 13.23 H new ATOM 0 HG22 VAL A 43 -3.980 -1.395 -1.810 1.00 13.23 H new ATOM 0 HG23 VAL A 43 -4.331 -1.528 -3.550 1.00 13.23 H new ATOM 162 N GLU A 44 -0.727 2.164 -2.874 1.00 60.15 N ATOM 163 CA GLU A 44 0.530 2.857 -3.203 1.00 64.01 C ATOM 164 C GLU A 44 1.707 2.352 -2.357 1.00 74.00 C ATOM 165 O GLU A 44 1.529 1.858 -1.240 1.00 31.04 O ATOM 166 CB GLU A 44 0.372 4.367 -2.984 1.00 61.21 C ATOM 167 CG GLU A 44 -0.795 4.977 -3.741 1.00 30.20 C ATOM 168 CD GLU A 44 -0.859 6.489 -3.606 1.00 44.42 C ATOM 169 OE1 GLU A 44 -1.474 6.984 -2.641 1.00 11.44 O ATOM 170 OE2 GLU A 44 -0.311 7.188 -4.481 1.00 60.43 O ATOM 0 H GLU A 44 -1.157 2.469 -2.001 1.00 60.15 H new ATOM 0 HA GLU A 44 0.747 2.646 -4.250 1.00 64.01 H new ATOM 0 HB2 GLU A 44 0.242 4.559 -1.919 1.00 61.21 H new ATOM 0 HB3 GLU A 44 1.292 4.867 -3.288 1.00 61.21 H new ATOM 0 HG2 GLU A 44 -0.715 4.714 -4.796 1.00 30.20 H new ATOM 0 HG3 GLU A 44 -1.726 4.544 -3.374 1.00 30.20 H new ATOM 177 N TYR A 45 2.917 2.503 -2.893 1.00 53.42 N ATOM 178 CA TYR A 45 4.144 2.105 -2.191 1.00 24.11 C ATOM 179 C TYR A 45 5.106 3.294 -2.121 1.00 73.12 C ATOM 180 O TYR A 45 5.740 3.655 -3.115 1.00 0.01 O ATOM 181 CB TYR A 45 4.815 0.922 -2.906 1.00 11.45 C ATOM 182 CG TYR A 45 3.927 -0.301 -3.035 1.00 2.34 C ATOM 183 CD1 TYR A 45 3.877 -1.259 -2.028 1.00 4.23 C ATOM 184 CD2 TYR A 45 3.143 -0.500 -4.168 1.00 54.41 C ATOM 185 CE1 TYR A 45 3.075 -2.379 -2.147 1.00 40.31 C ATOM 186 CE2 TYR A 45 2.340 -1.617 -4.294 1.00 2.21 C ATOM 187 CZ TYR A 45 2.308 -2.554 -3.281 1.00 34.53 C ATOM 188 OH TYR A 45 1.519 -3.676 -3.411 1.00 3.21 O ATOM 0 H TYR A 45 3.078 2.901 -3.818 1.00 53.42 H new ATOM 0 HA TYR A 45 3.885 1.792 -1.179 1.00 24.11 H new ATOM 0 HB2 TYR A 45 5.126 1.240 -3.901 1.00 11.45 H new ATOM 0 HB3 TYR A 45 5.719 0.647 -2.363 1.00 11.45 H new ATOM 0 HD1 TYR A 45 4.475 -1.126 -1.138 1.00 4.23 H new ATOM 0 HD2 TYR A 45 3.163 0.232 -4.962 1.00 54.41 H new ATOM 0 HE1 TYR A 45 3.049 -3.114 -1.356 1.00 40.31 H new ATOM 0 HE2 TYR A 45 1.740 -1.756 -5.181 1.00 2.21 H new ATOM 0 HH TYR A 45 1.644 -4.256 -2.631 1.00 3.21 H new ATOM 198 N VAL A 46 5.210 3.913 -0.950 1.00 63.32 N ATOM 199 CA VAL A 46 5.937 5.181 -0.815 1.00 11.44 C ATOM 200 C VAL A 46 7.068 5.115 0.227 1.00 23.03 C ATOM 201 O VAL A 46 7.032 4.311 1.157 1.00 54.34 O ATOM 202 CB VAL A 46 4.964 6.334 -0.436 1.00 71.32 C ATOM 203 CG1 VAL A 46 3.862 6.490 -1.490 1.00 4.03 C ATOM 204 CG2 VAL A 46 4.354 6.103 0.946 1.00 21.10 C ATOM 0 H VAL A 46 4.804 3.564 -0.082 1.00 63.32 H new ATOM 0 HA VAL A 46 6.390 5.375 -1.787 1.00 11.44 H new ATOM 0 HB VAL A 46 5.540 7.259 -0.405 1.00 71.32 H new ATOM 0 HG11 VAL A 46 3.195 7.302 -1.202 1.00 4.03 H new ATOM 0 HG12 VAL A 46 4.312 6.716 -2.457 1.00 4.03 H new ATOM 0 HG13 VAL A 46 3.294 5.563 -1.562 1.00 4.03 H new ATOM 0 HG21 VAL A 46 3.678 6.923 1.187 1.00 21.10 H new ATOM 0 HG22 VAL A 46 3.800 5.164 0.947 1.00 21.10 H new ATOM 0 HG23 VAL A 46 5.148 6.057 1.691 1.00 21.10 H new ATOM 214 N ASP A 47 8.078 5.963 0.045 1.00 53.32 N ATOM 215 CA ASP A 47 9.122 6.162 1.053 1.00 10.21 C ATOM 216 C ASP A 47 8.521 6.960 2.230 1.00 22.14 C ATOM 217 O ASP A 47 7.463 7.580 2.091 1.00 1.01 O ATOM 218 CB ASP A 47 10.305 6.923 0.417 1.00 21.11 C ATOM 219 CG ASP A 47 11.613 6.868 1.210 1.00 40.32 C ATOM 220 OD1 ASP A 47 11.589 6.988 2.447 1.00 12.02 O ATOM 221 OD2 ASP A 47 12.685 6.735 0.580 1.00 21.13 O ATOM 0 H ASP A 47 8.197 6.528 -0.796 1.00 53.32 H new ATOM 0 HA ASP A 47 9.490 5.205 1.423 1.00 10.21 H new ATOM 0 HB2 ASP A 47 10.484 6.518 -0.579 1.00 21.11 H new ATOM 0 HB3 ASP A 47 10.019 7.967 0.289 1.00 21.11 H new ATOM 226 N ALA A 48 9.193 6.962 3.368 1.00 20.44 N ATOM 227 CA ALA A 48 8.707 7.666 4.565 1.00 11.41 C ATOM 228 C ALA A 48 8.605 9.198 4.377 1.00 55.14 C ATOM 229 O ALA A 48 8.245 9.921 5.311 1.00 54.35 O ATOM 230 CB ALA A 48 9.598 7.338 5.753 1.00 2.20 C ATOM 0 H ALA A 48 10.084 6.483 3.499 1.00 20.44 H new ATOM 0 HA ALA A 48 7.692 7.313 4.749 1.00 11.41 H new ATOM 0 HB1 ALA A 48 9.234 7.862 6.637 1.00 2.20 H new ATOM 0 HB2 ALA A 48 9.580 6.263 5.935 1.00 2.20 H new ATOM 0 HB3 ALA A 48 10.619 7.653 5.540 1.00 2.20 H new ATOM 236 N ASP A 49 8.922 9.691 3.178 1.00 0.22 N ATOM 237 CA ASP A 49 8.744 11.110 2.845 1.00 1.44 C ATOM 238 C ASP A 49 7.310 11.373 2.361 1.00 25.31 C ATOM 239 O ASP A 49 6.811 12.500 2.416 1.00 3.30 O ATOM 240 CB ASP A 49 9.727 11.538 1.747 1.00 61.23 C ATOM 241 CG ASP A 49 11.173 11.255 2.109 1.00 40.20 C ATOM 242 OD1 ASP A 49 11.720 11.947 2.993 1.00 53.02 O ATOM 243 OD2 ASP A 49 11.772 10.347 1.508 1.00 2.43 O ATOM 0 H ASP A 49 9.305 9.128 2.418 1.00 0.22 H new ATOM 0 HA ASP A 49 8.937 11.690 3.748 1.00 1.44 H new ATOM 0 HB2 ASP A 49 9.480 11.017 0.822 1.00 61.23 H new ATOM 0 HB3 ASP A 49 9.608 12.604 1.554 1.00 61.23 H new ATOM 248 N GLY A 50 6.656 10.315 1.889 1.00 63.33 N ATOM 249 CA GLY A 50 5.324 10.435 1.312 1.00 10.21 C ATOM 250 C GLY A 50 5.332 10.321 -0.209 1.00 34.25 C ATOM 251 O GLY A 50 4.277 10.333 -0.847 1.00 50.00 O ATOM 0 H GLY A 50 7.029 9.365 1.896 1.00 63.33 H new ATOM 0 HA2 GLY A 50 4.681 9.659 1.728 1.00 10.21 H new ATOM 0 HA3 GLY A 50 4.893 11.394 1.599 1.00 10.21 H new ATOM 255 N ALA A 51 6.526 10.217 -0.789 1.00 11.01 N ATOM 256 CA ALA A 51 6.687 10.064 -2.241 1.00 41.23 C ATOM 257 C ALA A 51 6.791 8.584 -2.625 1.00 53.52 C ATOM 258 O ALA A 51 7.521 7.822 -1.990 1.00 21.24 O ATOM 259 CB ALA A 51 7.924 10.825 -2.709 1.00 13.34 C ATOM 0 H ALA A 51 7.406 10.236 -0.274 1.00 11.01 H new ATOM 0 HA ALA A 51 5.808 10.479 -2.734 1.00 41.23 H new ATOM 0 HB1 ALA A 51 8.037 10.707 -3.787 1.00 13.34 H new ATOM 0 HB2 ALA A 51 7.813 11.882 -2.469 1.00 13.34 H new ATOM 0 HB3 ALA A 51 8.806 10.430 -2.206 1.00 13.34 H new ATOM 265 N GLU A 52 6.066 8.177 -3.665 1.00 45.44 N ATOM 266 CA GLU A 52 6.010 6.763 -4.050 1.00 33.11 C ATOM 267 C GLU A 52 7.264 6.323 -4.819 1.00 51.10 C ATOM 268 O GLU A 52 7.794 7.040 -5.671 1.00 34.24 O ATOM 269 CB GLU A 52 4.737 6.467 -4.855 1.00 1.13 C ATOM 270 CG GLU A 52 4.717 7.142 -6.202 1.00 73.24 C ATOM 271 CD GLU A 52 3.380 7.037 -6.918 1.00 22.40 C ATOM 272 OE1 GLU A 52 3.052 5.950 -7.433 1.00 4.34 O ATOM 273 OE2 GLU A 52 2.649 8.054 -6.978 1.00 15.13 O ATOM 0 H GLU A 52 5.512 8.799 -4.254 1.00 45.44 H new ATOM 0 HA GLU A 52 5.979 6.179 -3.130 1.00 33.11 H new ATOM 0 HB2 GLU A 52 4.645 5.390 -4.994 1.00 1.13 H new ATOM 0 HB3 GLU A 52 3.868 6.790 -4.281 1.00 1.13 H new ATOM 0 HG2 GLU A 52 4.969 8.195 -6.075 1.00 73.24 H new ATOM 0 HG3 GLU A 52 5.491 6.702 -6.831 1.00 73.24 H new ATOM 280 N ILE A 53 7.727 5.128 -4.499 1.00 53.02 N ATOM 281 CA ILE A 53 8.970 4.582 -5.047 1.00 30.32 C ATOM 282 C ILE A 53 8.696 3.425 -6.013 1.00 12.00 C ATOM 283 O ILE A 53 9.619 2.853 -6.594 1.00 62.52 O ATOM 284 CB ILE A 53 9.859 4.068 -3.893 1.00 63.42 C ATOM 285 CG1 ILE A 53 9.058 3.061 -3.047 1.00 2.14 C ATOM 286 CG2 ILE A 53 10.361 5.232 -3.036 1.00 13.33 C ATOM 287 CD1 ILE A 53 9.783 2.561 -1.823 1.00 11.34 C ATOM 0 H ILE A 53 7.254 4.501 -3.849 1.00 53.02 H new ATOM 0 HA ILE A 53 9.474 5.379 -5.594 1.00 30.32 H new ATOM 0 HB ILE A 53 10.734 3.567 -4.306 1.00 63.42 H new ATOM 0 HG12 ILE A 53 8.124 3.528 -2.736 1.00 2.14 H new ATOM 0 HG13 ILE A 53 8.795 2.208 -3.672 1.00 2.14 H new ATOM 0 HG21 ILE A 53 10.985 4.847 -2.229 1.00 13.33 H new ATOM 0 HG22 ILE A 53 10.946 5.913 -3.654 1.00 13.33 H new ATOM 0 HG23 ILE A 53 9.510 5.766 -2.613 1.00 13.33 H new ATOM 0 HD11 ILE A 53 9.147 1.857 -1.286 1.00 11.34 H new ATOM 0 HD12 ILE A 53 10.704 2.062 -2.124 1.00 11.34 H new ATOM 0 HD13 ILE A 53 10.023 3.402 -1.173 1.00 11.34 H new ATOM 299 N ALA A 54 7.422 3.103 -6.199 1.00 22.11 N ATOM 300 CA ALA A 54 7.036 1.915 -6.963 1.00 22.05 C ATOM 301 C ALA A 54 5.644 2.080 -7.588 1.00 41.05 C ATOM 302 O ALA A 54 4.799 2.791 -7.039 1.00 11.33 O ATOM 303 CB ALA A 54 7.077 0.682 -6.056 1.00 71.04 C ATOM 0 H ALA A 54 6.638 3.644 -5.834 1.00 22.11 H new ATOM 0 HA ALA A 54 7.747 1.784 -7.778 1.00 22.05 H new ATOM 0 HB1 ALA A 54 6.789 -0.200 -6.628 1.00 71.04 H new ATOM 0 HB2 ALA A 54 8.087 0.549 -5.668 1.00 71.04 H new ATOM 0 HB3 ALA A 54 6.384 0.818 -5.226 1.00 71.04 H new ATOM 309 N PRO A 55 5.397 1.439 -8.756 1.00 34.43 N ATOM 310 CA PRO A 55 4.077 1.468 -9.424 1.00 31.21 C ATOM 311 C PRO A 55 2.904 1.147 -8.481 1.00 55.45 C ATOM 312 O PRO A 55 3.031 0.342 -7.555 1.00 22.41 O ATOM 313 CB PRO A 55 4.210 0.387 -10.504 1.00 31.42 C ATOM 314 CG PRO A 55 5.667 0.367 -10.829 1.00 44.31 C ATOM 315 CD PRO A 55 6.385 0.657 -9.534 1.00 13.22 C ATOM 0 HA PRO A 55 3.846 2.462 -9.808 1.00 31.21 H new ATOM 0 HB2 PRO A 55 3.870 -0.583 -10.140 1.00 31.42 H new ATOM 0 HB3 PRO A 55 3.610 0.626 -11.382 1.00 31.42 H new ATOM 0 HG2 PRO A 55 5.964 -0.601 -11.232 1.00 44.31 H new ATOM 0 HG3 PRO A 55 5.909 1.114 -11.585 1.00 44.31 H new ATOM 0 HD2 PRO A 55 6.667 -0.261 -9.017 1.00 13.22 H new ATOM 0 HD3 PRO A 55 7.302 1.222 -9.702 1.00 13.22 H new ATOM 323 N SER A 56 1.759 1.779 -8.735 1.00 50.11 N ATOM 324 CA SER A 56 0.582 1.647 -7.868 1.00 11.45 C ATOM 325 C SER A 56 -0.390 0.568 -8.367 1.00 51.44 C ATOM 326 O SER A 56 -0.457 0.277 -9.561 1.00 14.44 O ATOM 327 CB SER A 56 -0.156 2.986 -7.785 1.00 55.24 C ATOM 328 OG SER A 56 -0.620 3.404 -9.066 1.00 53.23 O ATOM 0 H SER A 56 1.618 2.392 -9.538 1.00 50.11 H new ATOM 0 HA SER A 56 0.940 1.348 -6.883 1.00 11.45 H new ATOM 0 HB2 SER A 56 -1.001 2.896 -7.102 1.00 55.24 H new ATOM 0 HB3 SER A 56 0.509 3.745 -7.372 1.00 55.24 H new ATOM 0 HG SER A 56 -1.088 4.261 -8.981 1.00 53.23 H new ATOM 334 N ASP A 57 -1.157 0.005 -7.441 1.00 60.31 N ATOM 335 CA ASP A 57 -2.154 -1.029 -7.754 1.00 52.10 C ATOM 336 C ASP A 57 -3.576 -0.556 -7.418 1.00 12.13 C ATOM 337 O ASP A 57 -3.764 0.467 -6.759 1.00 61.40 O ATOM 338 CB ASP A 57 -1.840 -2.315 -6.981 1.00 43.33 C ATOM 339 CG ASP A 57 -0.581 -2.999 -7.481 1.00 50.31 C ATOM 340 OD1 ASP A 57 -0.684 -3.829 -8.411 1.00 3.32 O ATOM 341 OD2 ASP A 57 0.510 -2.721 -6.950 1.00 22.32 O ATOM 0 H ASP A 57 -1.111 0.247 -6.451 1.00 60.31 H new ATOM 0 HA ASP A 57 -2.105 -1.226 -8.825 1.00 52.10 H new ATOM 0 HB2 ASP A 57 -1.727 -2.081 -5.923 1.00 43.33 H new ATOM 0 HB3 ASP A 57 -2.682 -3.002 -7.067 1.00 43.33 H new ATOM 346 N THR A 58 -4.578 -1.291 -7.892 1.00 55.22 N ATOM 347 CA THR A 58 -5.980 -0.974 -7.584 1.00 62.32 C ATOM 348 C THR A 58 -6.818 -2.248 -7.408 1.00 74.10 C ATOM 349 O THR A 58 -7.155 -2.926 -8.378 1.00 14.51 O ATOM 350 CB THR A 58 -6.623 -0.082 -8.676 1.00 34.45 C ATOM 351 OG1 THR A 58 -5.854 1.123 -8.842 1.00 52.41 O ATOM 352 CG2 THR A 58 -8.066 0.280 -8.319 1.00 31.23 C ATOM 0 H THR A 58 -4.452 -2.108 -8.489 1.00 55.22 H new ATOM 0 HA THR A 58 -5.972 -0.422 -6.644 1.00 62.32 H new ATOM 0 HB THR A 58 -6.630 -0.647 -9.608 1.00 34.45 H new ATOM 0 HG1 THR A 58 -6.265 1.681 -9.535 1.00 52.41 H new ATOM 0 HG21 THR A 58 -8.489 0.906 -9.105 1.00 31.23 H new ATOM 0 HG22 THR A 58 -8.657 -0.631 -8.224 1.00 31.23 H new ATOM 0 HG23 THR A 58 -8.082 0.823 -7.374 1.00 31.23 H new ATOM 360 N LEU A 59 -7.139 -2.569 -6.159 1.00 31.31 N ATOM 361 CA LEU A 59 -7.952 -3.743 -5.833 1.00 11.01 C ATOM 362 C LEU A 59 -9.454 -3.443 -5.972 1.00 62.31 C ATOM 363 O LEU A 59 -9.991 -2.573 -5.284 1.00 24.25 O ATOM 364 CB LEU A 59 -7.647 -4.213 -4.402 1.00 30.24 C ATOM 365 CG LEU A 59 -6.176 -4.568 -4.122 1.00 10.41 C ATOM 366 CD1 LEU A 59 -5.985 -4.953 -2.659 1.00 32.53 C ATOM 367 CD2 LEU A 59 -5.704 -5.690 -5.046 1.00 13.21 C ATOM 0 H LEU A 59 -6.846 -2.028 -5.345 1.00 31.31 H new ATOM 0 HA LEU A 59 -7.697 -4.533 -6.540 1.00 11.01 H new ATOM 0 HB2 LEU A 59 -7.952 -3.430 -3.708 1.00 30.24 H new ATOM 0 HB3 LEU A 59 -8.261 -5.087 -4.186 1.00 30.24 H new ATOM 0 HG LEU A 59 -5.568 -3.686 -4.324 1.00 10.41 H new ATOM 0 HD11 LEU A 59 -4.938 -5.200 -2.482 1.00 32.53 H new ATOM 0 HD12 LEU A 59 -6.273 -4.117 -2.022 1.00 32.53 H new ATOM 0 HD13 LEU A 59 -6.607 -5.817 -2.426 1.00 32.53 H new ATOM 0 HD21 LEU A 59 -4.662 -5.925 -4.830 1.00 13.21 H new ATOM 0 HD22 LEU A 59 -6.317 -6.577 -4.884 1.00 13.21 H new ATOM 0 HD23 LEU A 59 -5.797 -5.370 -6.084 1.00 13.21 H new ATOM 379 N THR A 60 -10.123 -4.161 -6.872 1.00 15.44 N ATOM 380 CA THR A 60 -11.577 -4.020 -7.060 1.00 74.01 C ATOM 381 C THR A 60 -12.335 -5.061 -6.223 1.00 21.15 C ATOM 382 O THR A 60 -13.563 -5.029 -6.117 1.00 23.11 O ATOM 383 CB THR A 60 -11.972 -4.177 -8.551 1.00 44.43 C ATOM 384 OG1 THR A 60 -13.366 -3.876 -8.735 1.00 4.22 O ATOM 385 CG2 THR A 60 -11.685 -5.591 -9.054 1.00 72.44 C ATOM 0 H THR A 60 -9.686 -4.849 -7.486 1.00 15.44 H new ATOM 0 HA THR A 60 -11.851 -3.018 -6.729 1.00 74.01 H new ATOM 0 HB THR A 60 -11.370 -3.475 -9.127 1.00 44.43 H new ATOM 0 HG1 THR A 60 -13.869 -4.158 -7.942 1.00 4.22 H new ATOM 0 HG21 THR A 60 -11.973 -5.670 -10.102 1.00 72.44 H new ATOM 0 HG22 THR A 60 -10.621 -5.804 -8.953 1.00 72.44 H new ATOM 0 HG23 THR A 60 -12.257 -6.309 -8.466 1.00 72.44 H new ATOM 393 N ASP A 61 -11.579 -5.985 -5.637 1.00 61.41 N ATOM 394 CA ASP A 61 -12.126 -7.063 -4.809 1.00 25.24 C ATOM 395 C ASP A 61 -12.811 -6.523 -3.544 1.00 72.10 C ATOM 396 O ASP A 61 -12.280 -5.636 -2.879 1.00 73.01 O ATOM 397 CB ASP A 61 -10.992 -8.011 -4.412 1.00 33.20 C ATOM 398 CG ASP A 61 -10.242 -8.530 -5.622 1.00 31.24 C ATOM 399 OD1 ASP A 61 -9.410 -7.781 -6.176 1.00 42.45 O ATOM 400 OD2 ASP A 61 -10.485 -9.682 -6.034 1.00 72.51 O ATOM 0 H ASP A 61 -10.563 -6.010 -5.722 1.00 61.41 H new ATOM 0 HA ASP A 61 -12.880 -7.591 -5.393 1.00 25.24 H new ATOM 0 HB2 ASP A 61 -10.299 -7.491 -3.750 1.00 33.20 H new ATOM 0 HB3 ASP A 61 -11.400 -8.851 -3.850 1.00 33.20 H new ATOM 405 N TYR A 62 -13.986 -7.071 -3.214 1.00 23.14 N ATOM 406 CA TYR A 62 -14.704 -6.677 -1.995 1.00 35.02 C ATOM 407 C TYR A 62 -13.806 -6.823 -0.757 1.00 54.44 C ATOM 408 O TYR A 62 -13.751 -5.937 0.087 1.00 3.11 O ATOM 409 CB TYR A 62 -15.988 -7.503 -1.815 1.00 54.12 C ATOM 410 CG TYR A 62 -16.718 -7.210 -0.513 1.00 45.35 C ATOM 411 CD1 TYR A 62 -17.415 -6.019 -0.333 1.00 71.31 C ATOM 412 CD2 TYR A 62 -16.693 -8.120 0.537 1.00 44.15 C ATOM 413 CE1 TYR A 62 -18.066 -5.749 0.857 1.00 41.14 C ATOM 414 CE2 TYR A 62 -17.343 -7.855 1.727 1.00 12.11 C ATOM 415 CZ TYR A 62 -18.027 -6.669 1.884 1.00 33.03 C ATOM 416 OH TYR A 62 -18.669 -6.401 3.072 1.00 61.20 O ATOM 0 H TYR A 62 -14.458 -7.784 -3.770 1.00 23.14 H new ATOM 0 HA TYR A 62 -14.981 -5.628 -2.103 1.00 35.02 H new ATOM 0 HB2 TYR A 62 -16.659 -7.305 -2.651 1.00 54.12 H new ATOM 0 HB3 TYR A 62 -15.737 -8.563 -1.852 1.00 54.12 H new ATOM 0 HD1 TYR A 62 -17.448 -5.295 -1.134 1.00 71.31 H new ATOM 0 HD2 TYR A 62 -16.156 -9.050 0.421 1.00 44.15 H new ATOM 0 HE1 TYR A 62 -18.603 -4.821 0.982 1.00 41.14 H new ATOM 0 HE2 TYR A 62 -17.315 -8.575 2.532 1.00 12.11 H new ATOM 0 HH TYR A 62 -18.749 -7.226 3.594 1.00 61.20 H new ATOM 426 N HIS A 63 -13.119 -7.953 -0.643 1.00 55.31 N ATOM 427 CA HIS A 63 -12.110 -8.124 0.402 1.00 73.34 C ATOM 428 C HIS A 63 -10.740 -7.660 -0.087 1.00 24.50 C ATOM 429 O HIS A 63 -9.926 -8.462 -0.553 1.00 11.00 O ATOM 430 CB HIS A 63 -12.038 -9.579 0.881 1.00 5.04 C ATOM 431 CG HIS A 63 -13.082 -9.922 1.890 1.00 70.15 C ATOM 432 ND1 HIS A 63 -13.721 -11.139 1.934 1.00 75.22 N ATOM 433 CD2 HIS A 63 -13.574 -9.205 2.927 1.00 42.32 C ATOM 434 CE1 HIS A 63 -14.562 -11.157 2.943 1.00 72.21 C ATOM 435 NE2 HIS A 63 -14.493 -9.997 3.563 1.00 31.11 N ATOM 0 H HIS A 63 -13.238 -8.760 -1.255 1.00 55.31 H new ATOM 0 HA HIS A 63 -12.408 -7.505 1.248 1.00 73.34 H new ATOM 0 HB2 HIS A 63 -12.141 -10.242 0.022 1.00 5.04 H new ATOM 0 HB3 HIS A 63 -11.053 -9.764 1.310 1.00 5.04 H new ATOM 0 HD2 HIS A 63 -13.295 -8.198 3.201 1.00 42.32 H new ATOM 0 HE1 HIS A 63 -15.202 -11.983 3.218 1.00 72.21 H new ATOM 0 HE2 HIS A 63 -15.036 -9.731 4.384 1.00 31.11 H new ATOM 444 N TYR A 64 -10.496 -6.359 0.000 1.00 72.32 N ATOM 445 CA TYR A 64 -9.215 -5.809 -0.411 1.00 4.02 C ATOM 446 C TYR A 64 -8.125 -6.164 0.613 1.00 54.21 C ATOM 447 O TYR A 64 -7.921 -5.480 1.616 1.00 70.20 O ATOM 448 CB TYR A 64 -9.306 -4.287 -0.648 1.00 3.15 C ATOM 449 CG TYR A 64 -9.550 -3.441 0.595 1.00 11.14 C ATOM 450 CD1 TYR A 64 -10.783 -3.433 1.235 1.00 41.21 C ATOM 451 CD2 TYR A 64 -8.541 -2.637 1.116 1.00 12.34 C ATOM 452 CE1 TYR A 64 -11.002 -2.651 2.355 1.00 42.23 C ATOM 453 CE2 TYR A 64 -8.756 -1.852 2.232 1.00 60.11 C ATOM 454 CZ TYR A 64 -9.986 -1.862 2.849 1.00 63.31 C ATOM 455 OH TYR A 64 -10.201 -1.080 3.964 1.00 52.01 O ATOM 0 H TYR A 64 -11.164 -5.671 0.349 1.00 72.32 H new ATOM 0 HA TYR A 64 -8.938 -6.261 -1.364 1.00 4.02 H new ATOM 0 HB2 TYR A 64 -8.380 -3.954 -1.116 1.00 3.15 H new ATOM 0 HB3 TYR A 64 -10.109 -4.096 -1.359 1.00 3.15 H new ATOM 0 HD1 TYR A 64 -11.584 -4.048 0.852 1.00 41.21 H new ATOM 0 HD2 TYR A 64 -7.572 -2.627 0.639 1.00 12.34 H new ATOM 0 HE1 TYR A 64 -11.967 -2.659 2.841 1.00 42.23 H new ATOM 0 HE2 TYR A 64 -7.961 -1.232 2.619 1.00 60.11 H new ATOM 0 HH TYR A 64 -9.361 -0.976 4.458 1.00 52.01 H new ATOM 465 N VAL A 65 -7.465 -7.285 0.373 1.00 5.13 N ATOM 466 CA VAL A 65 -6.365 -7.730 1.221 1.00 60.02 C ATOM 467 C VAL A 65 -5.031 -7.472 0.504 1.00 34.02 C ATOM 468 O VAL A 65 -4.694 -8.145 -0.472 1.00 53.42 O ATOM 469 CB VAL A 65 -6.519 -9.240 1.562 1.00 54.25 C ATOM 470 CG1 VAL A 65 -5.383 -9.721 2.467 1.00 50.35 C ATOM 471 CG2 VAL A 65 -7.891 -9.512 2.202 1.00 10.01 C ATOM 0 H VAL A 65 -7.672 -7.909 -0.407 1.00 5.13 H new ATOM 0 HA VAL A 65 -6.382 -7.169 2.155 1.00 60.02 H new ATOM 0 HB VAL A 65 -6.459 -9.806 0.632 1.00 54.25 H new ATOM 0 HG11 VAL A 65 -5.518 -10.780 2.688 1.00 50.35 H new ATOM 0 HG12 VAL A 65 -4.428 -9.574 1.962 1.00 50.35 H new ATOM 0 HG13 VAL A 65 -5.393 -9.152 3.397 1.00 50.35 H new ATOM 0 HG21 VAL A 65 -7.980 -10.573 2.434 1.00 10.01 H new ATOM 0 HG22 VAL A 65 -7.986 -8.931 3.119 1.00 10.01 H new ATOM 0 HG23 VAL A 65 -8.680 -9.225 1.507 1.00 10.01 H new ATOM 481 N SER A 66 -4.282 -6.486 0.993 1.00 11.01 N ATOM 482 CA SER A 66 -3.071 -6.010 0.305 1.00 0.24 C ATOM 483 C SER A 66 -1.796 -6.694 0.817 1.00 22.34 C ATOM 484 O SER A 66 -1.762 -7.239 1.921 1.00 54.34 O ATOM 485 CB SER A 66 -2.938 -4.489 0.468 1.00 60.51 C ATOM 486 OG SER A 66 -4.088 -3.815 -0.018 1.00 11.35 O ATOM 0 H SER A 66 -4.488 -5.997 1.864 1.00 11.01 H new ATOM 0 HA SER A 66 -3.181 -6.267 -0.748 1.00 0.24 H new ATOM 0 HB2 SER A 66 -2.789 -4.246 1.520 1.00 60.51 H new ATOM 0 HB3 SER A 66 -2.056 -4.140 -0.068 1.00 60.51 H new ATOM 0 HG SER A 66 -4.772 -3.788 0.683 1.00 11.35 H new ATOM 492 N THR A 67 -0.747 -6.660 -0.007 1.00 54.31 N ATOM 493 CA THR A 67 0.558 -7.242 0.343 1.00 43.02 C ATOM 494 C THR A 67 1.717 -6.292 -0.010 1.00 53.02 C ATOM 495 O THR A 67 1.731 -5.691 -1.091 1.00 15.42 O ATOM 496 CB THR A 67 0.792 -8.596 -0.378 1.00 42.05 C ATOM 497 OG1 THR A 67 0.496 -8.471 -1.781 1.00 53.35 O ATOM 498 CG2 THR A 67 -0.061 -9.708 0.231 1.00 4.03 C ATOM 0 H THR A 67 -0.774 -6.231 -0.932 1.00 54.31 H new ATOM 0 HA THR A 67 0.539 -7.404 1.421 1.00 43.02 H new ATOM 0 HB THR A 67 1.841 -8.862 -0.250 1.00 42.05 H new ATOM 0 HG1 THR A 67 0.649 -9.331 -2.225 1.00 53.35 H new ATOM 0 HG21 THR A 67 0.128 -10.642 -0.298 1.00 4.03 H new ATOM 0 HG22 THR A 67 0.196 -9.828 1.283 1.00 4.03 H new ATOM 0 HG23 THR A 67 -1.116 -9.448 0.142 1.00 4.03 H new ATOM 506 N PRO A 68 2.708 -6.141 0.900 1.00 10.14 N ATOM 507 CA PRO A 68 3.897 -5.302 0.652 1.00 24.24 C ATOM 508 C PRO A 68 4.854 -5.914 -0.387 1.00 61.03 C ATOM 509 O PRO A 68 5.379 -7.013 -0.197 1.00 20.31 O ATOM 510 CB PRO A 68 4.569 -5.232 2.033 1.00 30.04 C ATOM 511 CG PRO A 68 4.146 -6.486 2.719 1.00 24.44 C ATOM 512 CD PRO A 68 2.746 -6.765 2.242 1.00 30.33 C ATOM 0 HA PRO A 68 3.629 -4.330 0.239 1.00 24.24 H new ATOM 0 HB2 PRO A 68 5.654 -5.175 1.944 1.00 30.04 H new ATOM 0 HB3 PRO A 68 4.248 -4.349 2.586 1.00 30.04 H new ATOM 0 HG2 PRO A 68 4.814 -7.311 2.472 1.00 24.44 H new ATOM 0 HG3 PRO A 68 4.173 -6.367 3.802 1.00 24.44 H new ATOM 0 HD2 PRO A 68 2.544 -7.835 2.193 1.00 30.33 H new ATOM 0 HD3 PRO A 68 2.001 -6.330 2.908 1.00 30.33 H new ATOM 520 N LYS A 69 5.089 -5.190 -1.479 1.00 33.34 N ATOM 521 CA LYS A 69 5.983 -5.657 -2.543 1.00 11.44 C ATOM 522 C LYS A 69 7.451 -5.651 -2.111 1.00 42.34 C ATOM 523 O LYS A 69 7.870 -4.868 -1.255 1.00 62.43 O ATOM 524 CB LYS A 69 5.810 -4.801 -3.803 1.00 43.11 C ATOM 525 CG LYS A 69 4.553 -5.121 -4.605 1.00 32.10 C ATOM 526 CD LYS A 69 4.420 -4.206 -5.820 1.00 70.23 C ATOM 527 CE LYS A 69 3.289 -4.637 -6.743 1.00 51.23 C ATOM 528 NZ LYS A 69 1.966 -4.663 -6.059 1.00 23.41 N ATOM 0 H LYS A 69 4.673 -4.275 -1.653 1.00 33.34 H new ATOM 0 HA LYS A 69 5.706 -6.688 -2.761 1.00 11.44 H new ATOM 0 HB2 LYS A 69 5.787 -3.750 -3.515 1.00 43.11 H new ATOM 0 HB3 LYS A 69 6.681 -4.936 -4.444 1.00 43.11 H new ATOM 0 HG2 LYS A 69 4.583 -6.160 -4.932 1.00 32.10 H new ATOM 0 HG3 LYS A 69 3.675 -5.012 -3.968 1.00 32.10 H new ATOM 0 HD2 LYS A 69 4.244 -3.184 -5.485 1.00 70.23 H new ATOM 0 HD3 LYS A 69 5.358 -4.203 -6.375 1.00 70.23 H new ATOM 0 HE2 LYS A 69 3.240 -3.957 -7.593 1.00 51.23 H new ATOM 0 HE3 LYS A 69 3.508 -5.628 -7.140 1.00 51.23 H new ATOM 0 HZ1 LYS A 69 1.653 -5.648 -5.946 1.00 23.41 H new ATOM 0 HZ2 LYS A 69 2.050 -4.217 -5.123 1.00 23.41 H new ATOM 0 HZ3 LYS A 69 1.270 -4.142 -6.629 1.00 23.41 H new ATOM 542 N ASP A 70 8.220 -6.544 -2.713 1.00 44.11 N ATOM 543 CA ASP A 70 9.643 -6.661 -2.427 1.00 1.03 C ATOM 544 C ASP A 70 10.447 -5.633 -3.240 1.00 61.12 C ATOM 545 O ASP A 70 10.866 -5.900 -4.371 1.00 2.25 O ATOM 546 CB ASP A 70 10.114 -8.083 -2.733 1.00 13.14 C ATOM 547 CG ASP A 70 9.326 -9.134 -1.970 1.00 61.40 C ATOM 548 OD1 ASP A 70 8.297 -9.614 -2.494 1.00 13.15 O ATOM 549 OD2 ASP A 70 9.733 -9.495 -0.843 1.00 45.51 O ATOM 0 H ASP A 70 7.879 -7.206 -3.410 1.00 44.11 H new ATOM 0 HA ASP A 70 9.810 -6.454 -1.370 1.00 1.03 H new ATOM 0 HB2 ASP A 70 10.022 -8.270 -3.803 1.00 13.14 H new ATOM 0 HB3 ASP A 70 11.171 -8.174 -2.483 1.00 13.14 H new ATOM 554 N ILE A 71 10.625 -4.446 -2.670 1.00 22.13 N ATOM 555 CA ILE A 71 11.347 -3.362 -3.344 1.00 12.24 C ATOM 556 C ILE A 71 12.862 -3.456 -3.078 1.00 51.14 C ATOM 557 O ILE A 71 13.302 -3.337 -1.932 1.00 3.42 O ATOM 558 CB ILE A 71 10.821 -1.977 -2.879 1.00 24.03 C ATOM 559 CG1 ILE A 71 9.292 -1.902 -3.057 1.00 71.45 C ATOM 560 CG2 ILE A 71 11.512 -0.851 -3.654 1.00 14.43 C ATOM 561 CD1 ILE A 71 8.673 -0.613 -2.551 1.00 0.32 C ATOM 0 H ILE A 71 10.280 -4.205 -1.741 1.00 22.13 H new ATOM 0 HA ILE A 71 11.172 -3.467 -4.415 1.00 12.24 H new ATOM 0 HB ILE A 71 11.053 -1.853 -1.821 1.00 24.03 H new ATOM 0 HG12 ILE A 71 9.054 -2.016 -4.115 1.00 71.45 H new ATOM 0 HG13 ILE A 71 8.834 -2.742 -2.535 1.00 71.45 H new ATOM 0 HG21 ILE A 71 11.130 0.112 -3.314 1.00 14.43 H new ATOM 0 HG22 ILE A 71 12.587 -0.897 -3.481 1.00 14.43 H new ATOM 0 HG23 ILE A 71 11.311 -0.966 -4.719 1.00 14.43 H new ATOM 0 HD11 ILE A 71 7.595 -0.639 -2.713 1.00 0.32 H new ATOM 0 HD12 ILE A 71 8.878 -0.505 -1.486 1.00 0.32 H new ATOM 0 HD13 ILE A 71 9.101 0.232 -3.090 1.00 0.32 H new ATOM 573 N PRO A 72 13.684 -3.669 -4.130 1.00 60.24 N ATOM 574 CA PRO A 72 15.144 -3.830 -3.980 1.00 23.25 C ATOM 575 C PRO A 72 15.837 -2.564 -3.435 1.00 54.12 C ATOM 576 O PRO A 72 15.972 -1.563 -4.139 1.00 54.23 O ATOM 577 CB PRO A 72 15.622 -4.143 -5.410 1.00 51.12 C ATOM 578 CG PRO A 72 14.552 -3.600 -6.300 1.00 45.25 C ATOM 579 CD PRO A 72 13.262 -3.768 -5.544 1.00 33.03 C ATOM 0 HA PRO A 72 15.389 -4.607 -3.256 1.00 23.25 H new ATOM 0 HB2 PRO A 72 16.584 -3.674 -5.617 1.00 51.12 H new ATOM 0 HB3 PRO A 72 15.752 -5.215 -5.557 1.00 51.12 H new ATOM 0 HG2 PRO A 72 14.734 -2.551 -6.534 1.00 45.25 H new ATOM 0 HG3 PRO A 72 14.522 -4.138 -7.248 1.00 45.25 H new ATOM 0 HD2 PRO A 72 12.539 -2.994 -5.804 1.00 33.03 H new ATOM 0 HD3 PRO A 72 12.792 -4.728 -5.758 1.00 33.03 H new ATOM 587 N GLY A 73 16.278 -2.622 -2.175 1.00 51.23 N ATOM 588 CA GLY A 73 16.940 -1.478 -1.549 1.00 12.03 C ATOM 589 C GLY A 73 16.051 -0.739 -0.552 1.00 64.51 C ATOM 590 O GLY A 73 16.476 0.239 0.063 1.00 70.05 O ATOM 0 H GLY A 73 16.189 -3.442 -1.575 1.00 51.23 H new ATOM 0 HA2 GLY A 73 17.839 -1.822 -1.038 1.00 12.03 H new ATOM 0 HA3 GLY A 73 17.260 -0.783 -2.325 1.00 12.03 H new ATOM 594 N TYR A 74 14.810 -1.198 -0.396 1.00 34.44 N ATOM 595 CA TYR A 74 13.867 -0.584 0.548 1.00 43.43 C ATOM 596 C TYR A 74 13.354 -1.579 1.604 1.00 43.50 C ATOM 597 O TYR A 74 13.269 -2.784 1.368 1.00 63.15 O ATOM 598 CB TYR A 74 12.692 0.048 -0.212 1.00 3.25 C ATOM 599 CG TYR A 74 12.976 1.466 -0.665 1.00 44.11 C ATOM 600 CD1 TYR A 74 13.792 1.727 -1.761 1.00 73.22 C ATOM 601 CD2 TYR A 74 12.448 2.548 0.027 1.00 45.25 C ATOM 602 CE1 TYR A 74 14.067 3.024 -2.152 1.00 42.45 C ATOM 603 CE2 TYR A 74 12.711 3.842 -0.363 1.00 24.54 C ATOM 604 CZ TYR A 74 13.523 4.077 -1.449 1.00 75.01 C ATOM 605 OH TYR A 74 13.789 5.373 -1.829 1.00 5.45 O ATOM 0 H TYR A 74 14.431 -1.993 -0.910 1.00 34.44 H new ATOM 0 HA TYR A 74 14.410 0.193 1.085 1.00 43.43 H new ATOM 0 HB2 TYR A 74 12.457 -0.565 -1.082 1.00 3.25 H new ATOM 0 HB3 TYR A 74 11.809 0.046 0.428 1.00 3.25 H new ATOM 0 HD1 TYR A 74 14.217 0.903 -2.315 1.00 73.22 H new ATOM 0 HD2 TYR A 74 11.819 2.371 0.887 1.00 45.25 H new ATOM 0 HE1 TYR A 74 14.704 3.211 -3.003 1.00 42.45 H new ATOM 0 HE2 TYR A 74 12.281 4.670 0.182 1.00 24.54 H new ATOM 0 HH TYR A 74 13.477 5.989 -1.133 1.00 5.45 H new ATOM 615 N LYS A 75 13.026 -1.039 2.774 1.00 1.45 N ATOM 616 CA LYS A 75 12.542 -1.819 3.919 1.00 24.42 C ATOM 617 C LYS A 75 11.124 -1.382 4.310 1.00 1.44 C ATOM 618 O LYS A 75 10.867 -0.188 4.448 1.00 14.11 O ATOM 619 CB LYS A 75 13.486 -1.595 5.111 1.00 44.22 C ATOM 620 CG LYS A 75 13.008 -2.218 6.419 1.00 74.30 C ATOM 621 CD LYS A 75 13.880 -1.793 7.601 1.00 61.12 C ATOM 622 CE LYS A 75 15.261 -2.436 7.563 1.00 73.01 C ATOM 623 NZ LYS A 75 15.206 -3.888 7.880 1.00 53.42 N ATOM 0 H LYS A 75 13.088 -0.038 2.960 1.00 1.45 H new ATOM 0 HA LYS A 75 12.520 -2.874 3.645 1.00 24.42 H new ATOM 0 HB2 LYS A 75 14.466 -2.004 4.865 1.00 44.22 H new ATOM 0 HB3 LYS A 75 13.616 -0.523 5.259 1.00 44.22 H new ATOM 0 HG2 LYS A 75 11.975 -1.925 6.605 1.00 74.30 H new ATOM 0 HG3 LYS A 75 13.020 -3.304 6.330 1.00 74.30 H new ATOM 0 HD2 LYS A 75 13.987 -0.708 7.599 1.00 61.12 H new ATOM 0 HD3 LYS A 75 13.382 -2.063 8.532 1.00 61.12 H new ATOM 0 HE2 LYS A 75 15.699 -2.297 6.575 1.00 73.01 H new ATOM 0 HE3 LYS A 75 15.915 -1.933 8.276 1.00 73.01 H new ATOM 0 HZ1 LYS A 75 16.173 -4.263 7.960 1.00 53.42 H new ATOM 0 HZ2 LYS A 75 14.704 -4.028 8.780 1.00 53.42 H new ATOM 0 HZ3 LYS A 75 14.702 -4.390 7.121 1.00 53.42 H new ATOM 637 N LEU A 76 10.205 -2.331 4.492 1.00 55.13 N ATOM 638 CA LEU A 76 8.853 -1.993 4.943 1.00 54.42 C ATOM 639 C LEU A 76 8.876 -1.460 6.383 1.00 51.14 C ATOM 640 O LEU A 76 9.110 -2.208 7.336 1.00 1.22 O ATOM 641 CB LEU A 76 7.924 -3.211 4.848 1.00 41.24 C ATOM 642 CG LEU A 76 6.483 -2.974 5.331 1.00 44.23 C ATOM 643 CD1 LEU A 76 5.767 -1.970 4.432 1.00 74.40 C ATOM 644 CD2 LEU A 76 5.718 -4.291 5.399 1.00 61.13 C ATOM 0 H LEU A 76 10.367 -3.326 4.337 1.00 55.13 H new ATOM 0 HA LEU A 76 8.469 -1.211 4.288 1.00 54.42 H new ATOM 0 HB2 LEU A 76 7.892 -3.544 3.811 1.00 41.24 H new ATOM 0 HB3 LEU A 76 8.357 -4.024 5.431 1.00 41.24 H new ATOM 0 HG LEU A 76 6.523 -2.553 6.336 1.00 44.23 H new ATOM 0 HD11 LEU A 76 4.750 -1.819 4.793 1.00 74.40 H new ATOM 0 HD12 LEU A 76 6.303 -1.021 4.448 1.00 74.40 H new ATOM 0 HD13 LEU A 76 5.736 -2.352 3.412 1.00 74.40 H new ATOM 0 HD21 LEU A 76 4.701 -4.104 5.743 1.00 61.13 H new ATOM 0 HD22 LEU A 76 5.689 -4.746 4.409 1.00 61.13 H new ATOM 0 HD23 LEU A 76 6.217 -4.966 6.094 1.00 61.13 H new ATOM 656 N ARG A 77 8.645 -0.160 6.535 1.00 0.33 N ATOM 657 CA ARG A 77 8.633 0.476 7.853 1.00 33.20 C ATOM 658 C ARG A 77 7.432 0.007 8.679 1.00 24.54 C ATOM 659 O ARG A 77 7.580 -0.417 9.827 1.00 21.11 O ATOM 660 CB ARG A 77 8.599 2.007 7.708 1.00 20.24 C ATOM 661 CG ARG A 77 8.380 2.744 9.029 1.00 52.03 C ATOM 662 CD ARG A 77 8.336 4.257 8.846 1.00 13.14 C ATOM 663 NE ARG A 77 7.811 4.927 10.037 1.00 25.40 N ATOM 664 CZ ARG A 77 8.036 6.176 10.345 1.00 4.34 C ATOM 665 NH1 ARG A 77 8.815 6.907 9.618 1.00 63.30 N ATOM 666 NH2 ARG A 77 7.503 6.682 11.407 1.00 42.35 N ATOM 0 H ARG A 77 8.463 0.478 5.760 1.00 0.33 H new ATOM 0 HA ARG A 77 9.545 0.185 8.374 1.00 33.20 H new ATOM 0 HB2 ARG A 77 9.537 2.342 7.266 1.00 20.24 H new ATOM 0 HB3 ARG A 77 7.804 2.280 7.014 1.00 20.24 H new ATOM 0 HG2 ARG A 77 7.447 2.407 9.480 1.00 52.03 H new ATOM 0 HG3 ARG A 77 9.180 2.487 9.723 1.00 52.03 H new ATOM 0 HD2 ARG A 77 9.338 4.628 8.631 1.00 13.14 H new ATOM 0 HD3 ARG A 77 7.714 4.502 7.985 1.00 13.14 H new ATOM 0 HE ARG A 77 7.229 4.380 10.671 1.00 25.40 H new ATOM 0 HH11 ARG A 77 9.263 6.510 8.792 1.00 63.30 H new ATOM 0 HH12 ARG A 77 8.982 7.881 9.870 1.00 63.30 H new ATOM 0 HH21 ARG A 77 6.908 6.106 12.003 1.00 42.35 H new ATOM 0 HH22 ARG A 77 7.677 7.657 11.650 1.00 42.35 H new ATOM 680 N GLU A 78 6.244 0.086 8.086 1.00 64.30 N ATOM 681 CA GLU A 78 5.007 -0.284 8.778 1.00 23.24 C ATOM 682 C GLU A 78 3.844 -0.484 7.794 1.00 64.11 C ATOM 683 O GLU A 78 3.884 -0.013 6.653 1.00 14.05 O ATOM 684 CB GLU A 78 4.650 0.790 9.814 1.00 61.13 C ATOM 685 CG GLU A 78 4.505 2.190 9.230 1.00 60.22 C ATOM 686 CD GLU A 78 4.385 3.252 10.310 1.00 12.14 C ATOM 687 OE1 GLU A 78 5.416 3.617 10.915 1.00 10.14 O ATOM 688 OE2 GLU A 78 3.256 3.706 10.587 1.00 20.43 O ATOM 0 H GLU A 78 6.109 0.403 7.126 1.00 64.30 H new ATOM 0 HA GLU A 78 5.175 -1.235 9.284 1.00 23.24 H new ATOM 0 HB2 GLU A 78 3.716 0.513 10.303 1.00 61.13 H new ATOM 0 HB3 GLU A 78 5.420 0.807 10.585 1.00 61.13 H new ATOM 0 HG2 GLU A 78 5.367 2.410 8.600 1.00 60.22 H new ATOM 0 HG3 GLU A 78 3.624 2.225 8.589 1.00 60.22 H new ATOM 695 N ILE A 79 2.814 -1.191 8.246 1.00 74.13 N ATOM 696 CA ILE A 79 1.640 -1.480 7.421 1.00 40.11 C ATOM 697 C ILE A 79 0.457 -0.551 7.767 1.00 42.43 C ATOM 698 O ILE A 79 0.107 -0.390 8.939 1.00 65.41 O ATOM 699 CB ILE A 79 1.213 -2.962 7.590 1.00 12.23 C ATOM 700 CG1 ILE A 79 2.320 -3.899 7.077 1.00 43.52 C ATOM 701 CG2 ILE A 79 -0.102 -3.243 6.871 1.00 71.52 C ATOM 702 CD1 ILE A 79 1.994 -5.372 7.221 1.00 42.23 C ATOM 0 H ILE A 79 2.766 -1.579 9.188 1.00 74.13 H new ATOM 0 HA ILE A 79 1.917 -1.300 6.382 1.00 40.11 H new ATOM 0 HB ILE A 79 1.059 -3.150 8.653 1.00 12.23 H new ATOM 0 HG12 ILE A 79 2.510 -3.680 6.026 1.00 43.52 H new ATOM 0 HG13 ILE A 79 3.242 -3.686 7.618 1.00 43.52 H new ATOM 0 HG21 ILE A 79 -0.375 -4.289 7.008 1.00 71.52 H new ATOM 0 HG22 ILE A 79 -0.885 -2.607 7.283 1.00 71.52 H new ATOM 0 HG23 ILE A 79 0.013 -3.034 5.807 1.00 71.52 H new ATOM 0 HD11 ILE A 79 2.823 -5.967 6.837 1.00 42.23 H new ATOM 0 HD12 ILE A 79 1.834 -5.608 8.273 1.00 42.23 H new ATOM 0 HD13 ILE A 79 1.090 -5.602 6.656 1.00 42.23 H new ATOM 714 N PRO A 80 -0.171 0.080 6.749 1.00 23.53 N ATOM 715 CA PRO A 80 -1.322 0.982 6.956 1.00 75.23 C ATOM 716 C PRO A 80 -2.527 0.297 7.635 1.00 32.52 C ATOM 717 O PRO A 80 -2.816 -0.878 7.395 1.00 15.14 O ATOM 718 CB PRO A 80 -1.682 1.439 5.529 1.00 61.30 C ATOM 719 CG PRO A 80 -1.055 0.428 4.628 1.00 0.32 C ATOM 720 CD PRO A 80 0.200 -0.008 5.327 1.00 3.33 C ATOM 0 HA PRO A 80 -1.069 1.799 7.631 1.00 75.23 H new ATOM 0 HB2 PRO A 80 -2.762 1.477 5.388 1.00 61.30 H new ATOM 0 HB3 PRO A 80 -1.299 2.439 5.327 1.00 61.30 H new ATOM 0 HG2 PRO A 80 -1.724 -0.416 4.459 1.00 0.32 H new ATOM 0 HG3 PRO A 80 -0.831 0.858 3.651 1.00 0.32 H new ATOM 0 HD2 PRO A 80 0.488 -1.021 5.046 1.00 3.33 H new ATOM 0 HD3 PRO A 80 1.042 0.641 5.088 1.00 3.33 H new ATOM 728 N HIS A 81 -3.244 1.062 8.465 1.00 75.42 N ATOM 729 CA HIS A 81 -4.380 0.541 9.248 1.00 74.44 C ATOM 730 C HIS A 81 -5.519 -0.021 8.367 1.00 22.33 C ATOM 731 O HIS A 81 -6.441 -0.662 8.871 1.00 40.43 O ATOM 732 CB HIS A 81 -4.935 1.648 10.162 1.00 3.54 C ATOM 733 CG HIS A 81 -5.447 2.851 9.420 1.00 4.12 C ATOM 734 ND1 HIS A 81 -4.703 3.996 9.234 1.00 13.51 N ATOM 735 CD2 HIS A 81 -6.640 3.085 8.815 1.00 21.32 C ATOM 736 CE1 HIS A 81 -5.405 4.872 8.546 1.00 52.34 C ATOM 737 NE2 HIS A 81 -6.583 4.348 8.280 1.00 54.12 N ATOM 0 H HIS A 81 -3.059 2.054 8.616 1.00 75.42 H new ATOM 0 HA HIS A 81 -3.997 -0.289 9.842 1.00 74.44 H new ATOM 0 HB2 HIS A 81 -5.743 1.235 10.767 1.00 3.54 H new ATOM 0 HB3 HIS A 81 -4.151 1.964 10.850 1.00 3.54 H new ATOM 0 HD2 HIS A 81 -7.477 2.405 8.764 1.00 21.32 H new ATOM 0 HE1 HIS A 81 -5.071 5.855 8.250 1.00 52.34 H new ATOM 0 HE2 HIS A 81 -7.332 4.806 7.761 1.00 54.12 H new ATOM 746 N ASN A 82 -5.463 0.234 7.062 1.00 54.32 N ATOM 747 CA ASN A 82 -6.506 -0.224 6.132 1.00 22.45 C ATOM 748 C ASN A 82 -5.948 -1.206 5.088 1.00 32.24 C ATOM 749 O ASN A 82 -6.515 -1.364 4.015 1.00 75.14 O ATOM 750 CB ASN A 82 -7.142 0.985 5.428 1.00 42.33 C ATOM 751 CG ASN A 82 -6.122 1.825 4.673 1.00 63.11 C ATOM 752 OD1 ASN A 82 -4.964 1.923 5.070 1.00 30.23 O ATOM 753 ND2 ASN A 82 -6.537 2.435 3.580 1.00 11.42 N ATOM 0 H ASN A 82 -4.707 0.756 6.619 1.00 54.32 H new ATOM 0 HA ASN A 82 -7.263 -0.752 6.712 1.00 22.45 H new ATOM 0 HB2 ASN A 82 -7.906 0.636 4.733 1.00 42.33 H new ATOM 0 HB3 ASN A 82 -7.645 1.608 6.167 1.00 42.33 H new ATOM 0 HD21 ASN A 82 -5.890 3.008 3.039 1.00 11.42 H new ATOM 0 HD22 ASN A 82 -7.505 2.334 3.276 1.00 11.42 H new ATOM 760 N ALA A 83 -4.850 -1.881 5.416 1.00 24.41 N ATOM 761 CA ALA A 83 -4.204 -2.806 4.473 1.00 22.42 C ATOM 762 C ALA A 83 -5.086 -4.018 4.133 1.00 64.11 C ATOM 763 O ALA A 83 -4.993 -4.575 3.034 1.00 75.50 O ATOM 764 CB ALA A 83 -2.867 -3.271 5.030 1.00 51.55 C ATOM 0 H ALA A 83 -4.386 -1.810 6.322 1.00 24.41 H new ATOM 0 HA ALA A 83 -4.046 -2.257 3.545 1.00 22.42 H new ATOM 0 HB1 ALA A 83 -2.397 -3.956 4.324 1.00 51.55 H new ATOM 0 HB2 ALA A 83 -2.218 -2.409 5.186 1.00 51.55 H new ATOM 0 HB3 ALA A 83 -3.026 -3.782 5.979 1.00 51.55 H new ATOM 770 N THR A 84 -5.930 -4.435 5.077 1.00 32.42 N ATOM 771 CA THR A 84 -6.799 -5.607 4.878 1.00 23.03 C ATOM 772 C THR A 84 -8.214 -5.359 5.426 1.00 61.41 C ATOM 773 O THR A 84 -8.377 -4.847 6.534 1.00 34.45 O ATOM 774 CB THR A 84 -6.223 -6.879 5.558 1.00 23.32 C ATOM 775 OG1 THR A 84 -6.185 -6.714 6.987 1.00 21.40 O ATOM 776 CG2 THR A 84 -4.818 -7.199 5.050 1.00 1.23 C ATOM 0 H THR A 84 -6.034 -3.984 5.986 1.00 32.42 H new ATOM 0 HA THR A 84 -6.846 -5.767 3.801 1.00 23.03 H new ATOM 0 HB THR A 84 -6.882 -7.709 5.303 1.00 23.32 H new ATOM 0 HG1 THR A 84 -5.821 -7.525 7.400 1.00 21.40 H new ATOM 0 HG21 THR A 84 -4.447 -8.095 5.547 1.00 1.23 H new ATOM 0 HG22 THR A 84 -4.850 -7.368 3.974 1.00 1.23 H new ATOM 0 HG23 THR A 84 -4.154 -6.362 5.266 1.00 1.23 H new ATOM 784 N GLY A 85 -9.230 -5.715 4.639 1.00 25.42 N ATOM 785 CA GLY A 85 -10.615 -5.596 5.093 1.00 21.31 C ATOM 786 C GLY A 85 -11.632 -5.716 3.960 1.00 4.33 C ATOM 787 O GLY A 85 -11.312 -6.198 2.871 1.00 21.00 O ATOM 0 H GLY A 85 -9.122 -6.084 3.694 1.00 25.42 H new ATOM 0 HA2 GLY A 85 -10.815 -6.369 5.835 1.00 21.31 H new ATOM 0 HA3 GLY A 85 -10.746 -4.635 5.590 1.00 21.31 H new ATOM 791 N ASN A 86 -12.867 -5.296 4.222 1.00 3.34 N ATOM 792 CA ASN A 86 -13.922 -5.283 3.202 1.00 21.41 C ATOM 793 C ASN A 86 -14.210 -3.854 2.722 1.00 53.00 C ATOM 794 O ASN A 86 -14.246 -2.917 3.522 1.00 73.13 O ATOM 795 CB ASN A 86 -15.204 -5.927 3.752 1.00 10.21 C ATOM 796 CG ASN A 86 -15.728 -5.252 5.009 1.00 73.10 C ATOM 797 OD1 ASN A 86 -14.969 -4.714 5.807 1.00 71.31 O ATOM 798 ND2 ASN A 86 -17.031 -5.277 5.196 1.00 2.12 N ATOM 0 H ASN A 86 -13.167 -4.958 5.136 1.00 3.34 H new ATOM 0 HA ASN A 86 -13.572 -5.863 2.348 1.00 21.41 H new ATOM 0 HB2 ASN A 86 -15.976 -5.896 2.983 1.00 10.21 H new ATOM 0 HB3 ASN A 86 -15.010 -6.978 3.967 1.00 10.21 H new ATOM 0 HD21 ASN A 86 -17.436 -4.840 6.024 1.00 2.12 H new ATOM 0 HD22 ASN A 86 -17.636 -5.733 4.513 1.00 2.12 H new ATOM 805 N ILE A 87 -14.403 -3.683 1.415 1.00 63.20 N ATOM 806 CA ILE A 87 -14.705 -2.367 0.851 1.00 74.14 C ATOM 807 C ILE A 87 -16.072 -1.870 1.335 1.00 75.42 C ATOM 808 O ILE A 87 -17.118 -2.205 0.772 1.00 53.55 O ATOM 809 CB ILE A 87 -14.678 -2.373 -0.703 1.00 53.25 C ATOM 810 CG1 ILE A 87 -13.301 -2.825 -1.221 1.00 74.40 C ATOM 811 CG2 ILE A 87 -15.028 -0.988 -1.250 1.00 15.00 C ATOM 812 CD1 ILE A 87 -13.155 -2.761 -2.731 1.00 43.14 C ATOM 0 H ILE A 87 -14.356 -4.436 0.728 1.00 63.20 H new ATOM 0 HA ILE A 87 -13.925 -1.691 1.200 1.00 74.14 H new ATOM 0 HB ILE A 87 -15.426 -3.083 -1.056 1.00 53.25 H new ATOM 0 HG12 ILE A 87 -12.531 -2.202 -0.766 1.00 74.40 H new ATOM 0 HG13 ILE A 87 -13.119 -3.848 -0.892 1.00 74.40 H new ATOM 0 HG21 ILE A 87 -15.004 -1.010 -2.340 1.00 15.00 H new ATOM 0 HG22 ILE A 87 -16.026 -0.706 -0.914 1.00 15.00 H new ATOM 0 HG23 ILE A 87 -14.303 -0.259 -0.886 1.00 15.00 H new ATOM 0 HD11 ILE A 87 -12.157 -3.096 -3.015 1.00 43.14 H new ATOM 0 HD12 ILE A 87 -13.900 -3.406 -3.196 1.00 43.14 H new ATOM 0 HD13 ILE A 87 -13.303 -1.735 -3.068 1.00 43.14 H new ATOM 824 N THR A 88 -16.051 -1.084 2.401 1.00 62.33 N ATOM 825 CA THR A 88 -17.273 -0.511 2.970 1.00 74.52 C ATOM 826 C THR A 88 -17.483 0.922 2.472 1.00 42.13 C ATOM 827 O THR A 88 -18.603 1.432 2.449 1.00 41.34 O ATOM 828 CB THR A 88 -17.216 -0.521 4.515 1.00 44.32 C ATOM 829 OG1 THR A 88 -16.103 0.265 4.971 1.00 21.04 O ATOM 830 CG2 THR A 88 -17.077 -1.949 5.047 1.00 14.42 C ATOM 0 H THR A 88 -15.198 -0.824 2.896 1.00 62.33 H new ATOM 0 HA THR A 88 -18.112 -1.126 2.644 1.00 74.52 H new ATOM 0 HB THR A 88 -18.146 -0.095 4.890 1.00 44.32 H new ATOM 0 HG1 THR A 88 -16.309 1.217 4.864 1.00 21.04 H new ATOM 0 HG21 THR A 88 -17.039 -1.929 6.136 1.00 14.42 H new ATOM 0 HG22 THR A 88 -17.933 -2.542 4.724 1.00 14.42 H new ATOM 0 HG23 THR A 88 -16.160 -2.394 4.660 1.00 14.42 H new ATOM 838 N ASP A 89 -16.389 1.560 2.071 1.00 40.31 N ATOM 839 CA ASP A 89 -16.426 2.896 1.473 1.00 15.41 C ATOM 840 C ASP A 89 -15.658 2.905 0.142 1.00 75.23 C ATOM 841 O ASP A 89 -14.790 2.064 -0.086 1.00 43.04 O ATOM 842 CB ASP A 89 -15.828 3.930 2.436 1.00 24.14 C ATOM 843 CG ASP A 89 -16.641 4.071 3.711 1.00 63.22 C ATOM 844 OD1 ASP A 89 -17.636 4.827 3.702 1.00 2.21 O ATOM 845 OD2 ASP A 89 -16.287 3.428 4.728 1.00 30.12 O ATOM 0 H ASP A 89 -15.450 1.169 2.150 1.00 40.31 H new ATOM 0 HA ASP A 89 -17.466 3.160 1.280 1.00 15.41 H new ATOM 0 HB2 ASP A 89 -14.808 3.640 2.689 1.00 24.14 H new ATOM 0 HB3 ASP A 89 -15.770 4.897 1.936 1.00 24.14 H new ATOM 850 N THR A 90 -15.981 3.850 -0.737 1.00 71.33 N ATOM 851 CA THR A 90 -15.305 3.954 -2.042 1.00 4.13 C ATOM 852 C THR A 90 -14.120 4.929 -1.982 1.00 33.43 C ATOM 853 O THR A 90 -14.050 5.788 -1.095 1.00 23.13 O ATOM 854 CB THR A 90 -16.279 4.400 -3.166 1.00 61.25 C ATOM 855 OG1 THR A 90 -15.607 4.399 -4.435 1.00 64.13 O ATOM 856 CG2 THR A 90 -16.849 5.787 -2.893 1.00 33.24 C ATOM 0 H THR A 90 -16.701 4.554 -0.578 1.00 71.33 H new ATOM 0 HA THR A 90 -14.936 2.956 -2.278 1.00 4.13 H new ATOM 0 HB THR A 90 -17.104 3.688 -3.188 1.00 61.25 H new ATOM 0 HG1 THR A 90 -16.231 4.680 -5.136 1.00 64.13 H new ATOM 0 HG21 THR A 90 -17.526 6.067 -3.700 1.00 33.24 H new ATOM 0 HG22 THR A 90 -17.393 5.777 -1.949 1.00 33.24 H new ATOM 0 HG23 THR A 90 -16.035 6.510 -2.835 1.00 33.24 H new ATOM 864 N GLY A 91 -13.189 4.790 -2.924 1.00 52.32 N ATOM 865 CA GLY A 91 -12.012 5.656 -2.961 1.00 11.30 C ATOM 866 C GLY A 91 -11.063 5.455 -1.779 1.00 53.10 C ATOM 867 O GLY A 91 -10.544 6.426 -1.220 1.00 2.12 O ATOM 0 H GLY A 91 -13.226 4.092 -3.667 1.00 52.32 H new ATOM 0 HA2 GLY A 91 -11.467 5.474 -3.888 1.00 11.30 H new ATOM 0 HA3 GLY A 91 -12.338 6.696 -2.981 1.00 11.30 H new ATOM 871 N ILE A 92 -10.831 4.199 -1.401 1.00 33.12 N ATOM 872 CA ILE A 92 -9.921 3.875 -0.294 1.00 22.13 C ATOM 873 C ILE A 92 -8.475 3.736 -0.801 1.00 25.15 C ATOM 874 O ILE A 92 -8.239 3.186 -1.876 1.00 31.32 O ATOM 875 CB ILE A 92 -10.354 2.562 0.417 1.00 14.41 C ATOM 876 CG1 ILE A 92 -11.765 2.713 1.017 1.00 32.13 C ATOM 877 CG2 ILE A 92 -9.352 2.164 1.500 1.00 61.31 C ATOM 878 CD1 ILE A 92 -12.275 1.466 1.720 1.00 5.43 C ATOM 0 H ILE A 92 -11.259 3.386 -1.843 1.00 33.12 H new ATOM 0 HA ILE A 92 -9.969 4.694 0.423 1.00 22.13 H new ATOM 0 HB ILE A 92 -10.375 1.768 -0.329 1.00 14.41 H new ATOM 0 HG12 ILE A 92 -11.760 3.541 1.726 1.00 32.13 H new ATOM 0 HG13 ILE A 92 -12.461 2.979 0.221 1.00 32.13 H new ATOM 0 HG21 ILE A 92 -9.682 1.242 1.980 1.00 61.31 H new ATOM 0 HG22 ILE A 92 -8.372 2.008 1.049 1.00 61.31 H new ATOM 0 HG23 ILE A 92 -9.287 2.957 2.245 1.00 61.31 H new ATOM 0 HD11 ILE A 92 -13.274 1.653 2.115 1.00 5.43 H new ATOM 0 HD12 ILE A 92 -12.314 0.639 1.011 1.00 5.43 H new ATOM 0 HD13 ILE A 92 -11.603 1.210 2.539 1.00 5.43 H new ATOM 890 N ILE A 93 -7.507 4.240 -0.031 1.00 44.35 N ATOM 891 CA ILE A 93 -6.095 4.186 -0.435 1.00 63.10 C ATOM 892 C ILE A 93 -5.221 3.473 0.610 1.00 52.11 C ATOM 893 O ILE A 93 -4.995 3.987 1.709 1.00 43.14 O ATOM 894 CB ILE A 93 -5.518 5.604 -0.697 1.00 63.01 C ATOM 895 CG1 ILE A 93 -6.344 6.325 -1.780 1.00 4.10 C ATOM 896 CG2 ILE A 93 -4.041 5.520 -1.104 1.00 52.32 C ATOM 897 CD1 ILE A 93 -5.854 7.723 -2.106 1.00 72.24 C ATOM 0 H ILE A 93 -7.671 4.688 0.871 1.00 44.35 H new ATOM 0 HA ILE A 93 -6.070 3.613 -1.362 1.00 63.10 H new ATOM 0 HB ILE A 93 -5.582 6.181 0.226 1.00 63.01 H new ATOM 0 HG12 ILE A 93 -6.331 5.726 -2.690 1.00 4.10 H new ATOM 0 HG13 ILE A 93 -7.382 6.383 -1.451 1.00 4.10 H new ATOM 0 HG21 ILE A 93 -3.655 6.524 -1.283 1.00 52.32 H new ATOM 0 HG22 ILE A 93 -3.469 5.049 -0.304 1.00 52.32 H new ATOM 0 HG23 ILE A 93 -3.948 4.928 -2.014 1.00 52.32 H new ATOM 0 HD11 ILE A 93 -6.489 8.161 -2.877 1.00 72.24 H new ATOM 0 HD12 ILE A 93 -5.894 8.341 -1.209 1.00 72.24 H new ATOM 0 HD13 ILE A 93 -4.827 7.674 -2.467 1.00 72.24 H new ATOM 909 N VAL A 94 -4.746 2.285 0.258 1.00 1.12 N ATOM 910 CA VAL A 94 -3.781 1.547 1.075 1.00 12.30 C ATOM 911 C VAL A 94 -2.347 1.940 0.680 1.00 42.21 C ATOM 912 O VAL A 94 -1.868 1.585 -0.394 1.00 62.01 O ATOM 913 CB VAL A 94 -3.956 0.016 0.906 1.00 54.22 C ATOM 914 CG1 VAL A 94 -2.938 -0.748 1.746 1.00 2.22 C ATOM 915 CG2 VAL A 94 -5.378 -0.401 1.272 1.00 61.02 C ATOM 0 H VAL A 94 -5.016 1.803 -0.600 1.00 1.12 H new ATOM 0 HA VAL A 94 -3.962 1.805 2.119 1.00 12.30 H new ATOM 0 HB VAL A 94 -3.780 -0.232 -0.141 1.00 54.22 H new ATOM 0 HG11 VAL A 94 -3.084 -1.819 1.608 1.00 2.22 H new ATOM 0 HG12 VAL A 94 -1.930 -0.476 1.433 1.00 2.22 H new ATOM 0 HG13 VAL A 94 -3.072 -0.496 2.798 1.00 2.22 H new ATOM 0 HG21 VAL A 94 -5.484 -1.479 1.148 1.00 61.02 H new ATOM 0 HG22 VAL A 94 -5.580 -0.133 2.309 1.00 61.02 H new ATOM 0 HG23 VAL A 94 -6.086 0.111 0.621 1.00 61.02 H new ATOM 925 N ARG A 95 -1.667 2.681 1.545 1.00 52.31 N ATOM 926 CA ARG A 95 -0.339 3.212 1.222 1.00 35.21 C ATOM 927 C ARG A 95 0.731 2.665 2.180 1.00 40.42 C ATOM 928 O ARG A 95 0.749 3.004 3.363 1.00 14.31 O ATOM 929 CB ARG A 95 -0.367 4.747 1.271 1.00 21.22 C ATOM 930 CG ARG A 95 0.895 5.406 0.732 1.00 62.34 C ATOM 931 CD ARG A 95 0.827 6.929 0.816 1.00 53.11 C ATOM 932 NE ARG A 95 -0.135 7.496 -0.131 1.00 22.35 N ATOM 933 CZ ARG A 95 -0.598 8.713 -0.065 1.00 64.21 C ATOM 934 NH1 ARG A 95 -0.290 9.486 0.923 1.00 51.12 N ATOM 935 NH2 ARG A 95 -1.393 9.154 -0.982 1.00 60.23 N ATOM 0 H ARG A 95 -2.007 2.930 2.474 1.00 52.31 H new ATOM 0 HA ARG A 95 -0.077 2.888 0.215 1.00 35.21 H new ATOM 0 HB2 ARG A 95 -1.224 5.103 0.699 1.00 21.22 H new ATOM 0 HB3 ARG A 95 -0.519 5.065 2.303 1.00 21.22 H new ATOM 0 HG2 ARG A 95 1.758 5.050 1.295 1.00 62.34 H new ATOM 0 HG3 ARG A 95 1.045 5.107 -0.305 1.00 62.34 H new ATOM 0 HD2 ARG A 95 0.552 7.223 1.829 1.00 53.11 H new ATOM 0 HD3 ARG A 95 1.815 7.346 0.620 1.00 53.11 H new ATOM 0 HE ARG A 95 -0.464 6.901 -0.891 1.00 22.35 H new ATOM 0 HH11 ARG A 95 0.323 9.146 1.664 1.00 51.12 H new ATOM 0 HH12 ARG A 95 -0.659 10.436 0.962 1.00 51.12 H new ATOM 0 HH21 ARG A 95 -1.660 8.550 -1.759 1.00 60.23 H new ATOM 0 HH22 ARG A 95 -1.754 10.106 -0.929 1.00 60.23 H new ATOM 949 N TYR A 96 1.612 1.810 1.662 1.00 45.41 N ATOM 950 CA TYR A 96 2.693 1.221 2.462 1.00 34.52 C ATOM 951 C TYR A 96 3.893 2.170 2.582 1.00 30.21 C ATOM 952 O TYR A 96 4.283 2.824 1.611 1.00 50.51 O ATOM 953 CB TYR A 96 3.138 -0.115 1.852 1.00 5.42 C ATOM 954 CG TYR A 96 2.140 -1.240 2.053 1.00 23.53 C ATOM 955 CD1 TYR A 96 1.000 -1.340 1.263 1.00 34.52 C ATOM 956 CD2 TYR A 96 2.339 -2.202 3.037 1.00 42.15 C ATOM 957 CE1 TYR A 96 0.091 -2.361 1.451 1.00 70.33 C ATOM 958 CE2 TYR A 96 1.434 -3.226 3.228 1.00 0.33 C ATOM 959 CZ TYR A 96 0.314 -3.301 2.433 1.00 71.21 C ATOM 960 OH TYR A 96 -0.588 -4.321 2.621 1.00 73.33 O ATOM 0 H TYR A 96 1.601 1.507 0.688 1.00 45.41 H new ATOM 0 HA TYR A 96 2.303 1.048 3.465 1.00 34.52 H new ATOM 0 HB2 TYR A 96 3.307 0.022 0.784 1.00 5.42 H new ATOM 0 HB3 TYR A 96 4.092 -0.405 2.292 1.00 5.42 H new ATOM 0 HD1 TYR A 96 0.823 -0.607 0.490 1.00 34.52 H new ATOM 0 HD2 TYR A 96 3.217 -2.147 3.663 1.00 42.15 H new ATOM 0 HE1 TYR A 96 -0.791 -2.423 0.831 1.00 70.33 H new ATOM 0 HE2 TYR A 96 1.604 -3.965 3.997 1.00 0.33 H new ATOM 0 HH TYR A 96 -0.282 -4.898 3.352 1.00 73.33 H new ATOM 970 N ILE A 97 4.472 2.227 3.781 1.00 52.41 N ATOM 971 CA ILE A 97 5.612 3.102 4.066 1.00 70.22 C ATOM 972 C ILE A 97 6.929 2.305 4.090 1.00 23.31 C ATOM 973 O ILE A 97 7.059 1.328 4.830 1.00 42.04 O ATOM 974 CB ILE A 97 5.435 3.813 5.434 1.00 30.43 C ATOM 975 CG1 ILE A 97 4.057 4.496 5.520 1.00 20.25 C ATOM 976 CG2 ILE A 97 6.554 4.829 5.662 1.00 44.35 C ATOM 977 CD1 ILE A 97 3.837 5.582 4.485 1.00 34.02 C ATOM 0 H ILE A 97 4.167 1.671 4.580 1.00 52.41 H new ATOM 0 HA ILE A 97 5.654 3.846 3.270 1.00 70.22 H new ATOM 0 HB ILE A 97 5.491 3.059 6.219 1.00 30.43 H new ATOM 0 HG12 ILE A 97 3.281 3.739 5.407 1.00 20.25 H new ATOM 0 HG13 ILE A 97 3.939 4.927 6.514 1.00 20.25 H new ATOM 0 HG21 ILE A 97 6.412 5.317 6.626 1.00 44.35 H new ATOM 0 HG22 ILE A 97 7.517 4.318 5.652 1.00 44.35 H new ATOM 0 HG23 ILE A 97 6.532 5.578 4.870 1.00 44.35 H new ATOM 0 HD11 ILE A 97 2.844 6.012 4.614 1.00 34.02 H new ATOM 0 HD12 ILE A 97 4.589 6.361 4.610 1.00 34.02 H new ATOM 0 HD13 ILE A 97 3.920 5.155 3.486 1.00 34.02 H new ATOM 989 N TYR A 98 7.901 2.727 3.280 1.00 3.43 N ATOM 990 CA TYR A 98 9.219 2.078 3.235 1.00 3.03 C ATOM 991 C TYR A 98 10.351 3.052 3.593 1.00 31.05 C ATOM 992 O TYR A 98 10.202 4.273 3.523 1.00 10.12 O ATOM 993 CB TYR A 98 9.499 1.491 1.841 1.00 24.21 C ATOM 994 CG TYR A 98 8.545 0.392 1.395 1.00 24.01 C ATOM 995 CD1 TYR A 98 7.258 0.687 0.954 1.00 21.11 C ATOM 996 CD2 TYR A 98 8.945 -0.943 1.399 1.00 0.45 C ATOM 997 CE1 TYR A 98 6.399 -0.315 0.538 1.00 45.24 C ATOM 998 CE2 TYR A 98 8.093 -1.947 0.981 1.00 55.24 C ATOM 999 CZ TYR A 98 6.824 -1.629 0.549 1.00 32.55 C ATOM 1000 OH TYR A 98 5.976 -2.631 0.131 1.00 12.21 O ATOM 0 H TYR A 98 7.803 3.518 2.643 1.00 3.43 H new ATOM 0 HA TYR A 98 9.193 1.278 3.975 1.00 3.03 H new ATOM 0 HB2 TYR A 98 9.463 2.299 1.111 1.00 24.21 H new ATOM 0 HB3 TYR A 98 10.514 1.095 1.829 1.00 24.21 H new ATOM 0 HD1 TYR A 98 6.925 1.714 0.936 1.00 21.11 H new ATOM 0 HD2 TYR A 98 9.939 -1.197 1.735 1.00 0.45 H new ATOM 0 HE1 TYR A 98 5.401 -0.071 0.206 1.00 45.24 H new ATOM 0 HE2 TYR A 98 8.420 -2.976 0.993 1.00 55.24 H new ATOM 0 HH TYR A 98 6.498 -3.352 -0.279 1.00 12.21 H new ATOM 1010 N ASP A 99 11.483 2.481 3.984 1.00 4.33 N ATOM 1011 CA ASP A 99 12.713 3.233 4.222 1.00 23.02 C ATOM 1012 C ASP A 99 13.819 2.757 3.268 1.00 41.22 C ATOM 1013 O ASP A 99 13.997 1.551 3.087 1.00 64.31 O ATOM 1014 CB ASP A 99 13.177 3.025 5.664 1.00 52.22 C ATOM 1015 CG ASP A 99 12.242 3.644 6.686 1.00 14.24 C ATOM 1016 OD1 ASP A 99 12.067 4.877 6.664 1.00 53.42 O ATOM 1017 OD2 ASP A 99 11.719 2.908 7.547 1.00 43.24 O ATOM 0 H ASP A 99 11.576 1.478 4.146 1.00 4.33 H new ATOM 0 HA ASP A 99 12.513 4.290 4.047 1.00 23.02 H new ATOM 0 HB2 ASP A 99 13.264 1.956 5.861 1.00 52.22 H new ATOM 0 HB3 ASP A 99 14.172 3.453 5.784 1.00 52.22 H new ATOM 1022 N LYS A 100 14.555 3.678 2.648 1.00 10.11 N ATOM 1023 CA LYS A 100 15.682 3.277 1.799 1.00 43.32 C ATOM 1024 C LYS A 100 16.829 2.751 2.673 1.00 11.02 C ATOM 1025 O LYS A 100 17.401 3.488 3.481 1.00 42.31 O ATOM 1026 CB LYS A 100 16.161 4.436 0.914 1.00 63.04 C ATOM 1027 CG LYS A 100 17.081 3.989 -0.222 1.00 43.10 C ATOM 1028 CD LYS A 100 17.501 5.151 -1.120 1.00 64.41 C ATOM 1029 CE LYS A 100 18.424 4.689 -2.247 1.00 51.30 C ATOM 1030 NZ LYS A 100 18.888 5.817 -3.100 1.00 33.35 N ATOM 0 H LYS A 100 14.400 4.684 2.712 1.00 10.11 H new ATOM 0 HA LYS A 100 15.344 2.481 1.135 1.00 43.32 H new ATOM 0 HB2 LYS A 100 15.294 4.944 0.492 1.00 63.04 H new ATOM 0 HB3 LYS A 100 16.686 5.163 1.533 1.00 63.04 H new ATOM 0 HG2 LYS A 100 17.970 3.517 0.198 1.00 43.10 H new ATOM 0 HG3 LYS A 100 16.573 3.234 -0.822 1.00 43.10 H new ATOM 0 HD2 LYS A 100 16.614 5.621 -1.545 1.00 64.41 H new ATOM 0 HD3 LYS A 100 18.008 5.908 -0.522 1.00 64.41 H new ATOM 0 HE2 LYS A 100 19.289 4.181 -1.820 1.00 51.30 H new ATOM 0 HE3 LYS A 100 17.900 3.961 -2.866 1.00 51.30 H new ATOM 0 HZ1 LYS A 100 19.511 5.453 -3.849 1.00 33.35 H new ATOM 0 HZ2 LYS A 100 18.066 6.287 -3.531 1.00 33.35 H new ATOM 0 HZ3 LYS A 100 19.412 6.501 -2.517 1.00 33.35 H new ATOM 1044 N ILE A 101 17.149 1.472 2.515 1.00 3.22 N ATOM 1045 CA ILE A 101 18.098 0.794 3.401 1.00 0.43 C ATOM 1046 C ILE A 101 19.530 1.325 3.224 1.00 54.11 C ATOM 1047 O ILE A 101 20.206 1.017 2.241 1.00 43.43 O ATOM 1048 CB ILE A 101 18.084 -0.740 3.166 1.00 54.32 C ATOM 1049 CG1 ILE A 101 16.641 -1.279 3.199 1.00 72.32 C ATOM 1050 CG2 ILE A 101 18.937 -1.452 4.213 1.00 5.12 C ATOM 1051 CD1 ILE A 101 16.536 -2.773 2.968 1.00 44.30 C ATOM 0 H ILE A 101 16.765 0.878 1.780 1.00 3.22 H new ATOM 0 HA ILE A 101 17.777 1.005 4.421 1.00 0.43 H new ATOM 0 HB ILE A 101 18.507 -0.938 2.181 1.00 54.32 H new ATOM 0 HG12 ILE A 101 16.196 -1.039 4.165 1.00 72.32 H new ATOM 0 HG13 ILE A 101 16.053 -0.762 2.440 1.00 72.32 H new ATOM 0 HG21 ILE A 101 18.914 -2.527 4.031 1.00 5.12 H new ATOM 0 HG22 ILE A 101 19.965 -1.095 4.149 1.00 5.12 H new ATOM 0 HG23 ILE A 101 18.542 -1.244 5.207 1.00 5.12 H new ATOM 0 HD11 ILE A 101 15.489 -3.074 3.006 1.00 44.30 H new ATOM 0 HD12 ILE A 101 16.949 -3.020 1.990 1.00 44.30 H new ATOM 0 HD13 ILE A 101 17.094 -3.301 3.741 1.00 44.30 H new