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 63 HIS : no HD1:sc= -1.77 K(o=-3.2,f=-3.9!) USER MOD Set 1.2: A 86 ASN : amide:sc= -1.4 K(o=-3.2,f=-8.7!) USER MOD Set 2.1: A 45 TYR OH : rot 19:sc= 0.945 USER MOD Set 2.2: A 66 SER OG : rot 70:sc= -1.74 USER MOD Set 3.1: A 42 LYS NZ :NH3+ -177:sc= -2.82! (180deg=-3.71!) USER MOD Set 3.2: A 58 THR OG1 : rot 180:sc= 0.317 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -22:sc= 0.199 USER MOD Single : A 62 TYR OH : rot 180:sc=-0.00267 USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 37:sc= 0.194 USER MOD Single : A 69 LYS NZ :NH3+ -121:sc= 0.526! (180deg=-1.09!) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ -171:sc=-0.00992 (180deg=-0.167) USER MOD Single : A 81 HIS : no HD1:sc= -0.0383 X(o=-0.038,f=0) USER MOD Single : A 82 ASN : amide:sc= 0.117 X(o=0.12,f=-0.038) USER MOD Single : A 84 THR OG1 : rot 32:sc= 0.207 USER MOD Single : A 88 THR OG1 : rot 180:sc= 0 USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 96 TYR OH : rot 180:sc= -0.0811 USER MOD Single : A 98 TYR OH : rot -60:sc= -0.376 USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N PHE A 39 -16.348 1.683 -6.812 1.00 0.51 N ATOM 75 CA PHE A 39 -15.809 1.290 -5.504 1.00 44.12 C ATOM 76 C PHE A 39 -14.583 0.369 -5.637 1.00 22.54 C ATOM 77 O PHE A 39 -14.704 -0.853 -5.738 1.00 20.03 O ATOM 78 CB PHE A 39 -16.903 0.621 -4.655 1.00 44.42 C ATOM 79 CG PHE A 39 -17.952 1.586 -4.148 1.00 25.25 C ATOM 80 CD1 PHE A 39 -18.823 2.223 -5.024 1.00 1.34 C ATOM 81 CD2 PHE A 39 -18.060 1.862 -2.791 1.00 60.21 C ATOM 82 CE1 PHE A 39 -19.778 3.107 -4.557 1.00 0.42 C ATOM 83 CE2 PHE A 39 -19.014 2.745 -2.320 1.00 52.44 C ATOM 84 CZ PHE A 39 -19.871 3.371 -3.204 1.00 24.33 C ATOM 0 HA PHE A 39 -15.475 2.197 -5.000 1.00 44.12 H new ATOM 0 HB2 PHE A 39 -17.390 -0.152 -5.249 1.00 44.42 H new ATOM 0 HB3 PHE A 39 -16.437 0.124 -3.804 1.00 44.42 H new ATOM 0 HD1 PHE A 39 -18.753 2.025 -6.083 1.00 1.34 H new ATOM 0 HD2 PHE A 39 -17.390 1.380 -2.094 1.00 60.21 H new ATOM 0 HE1 PHE A 39 -20.451 3.591 -5.249 1.00 0.42 H new ATOM 0 HE2 PHE A 39 -19.089 2.945 -1.261 1.00 52.44 H new ATOM 0 HZ PHE A 39 -20.613 4.066 -2.838 1.00 24.33 H new ATOM 94 N THR A 40 -13.406 0.992 -5.662 1.00 61.10 N ATOM 95 CA THR A 40 -12.125 0.287 -5.767 1.00 62.21 C ATOM 96 C THR A 40 -11.148 0.765 -4.683 1.00 41.44 C ATOM 97 O THR A 40 -11.375 1.791 -4.033 1.00 10.01 O ATOM 98 CB THR A 40 -11.475 0.503 -7.158 1.00 22.23 C ATOM 99 OG1 THR A 40 -11.426 1.907 -7.468 1.00 64.53 O ATOM 100 CG2 THR A 40 -12.245 -0.237 -8.252 1.00 53.44 C ATOM 0 H THR A 40 -13.311 2.006 -5.610 1.00 61.10 H new ATOM 0 HA THR A 40 -12.332 -0.774 -5.631 1.00 62.21 H new ATOM 0 HB THR A 40 -10.462 0.101 -7.119 1.00 22.23 H new ATOM 0 HG1 THR A 40 -11.012 2.034 -8.347 1.00 64.53 H new ATOM 0 HG21 THR A 40 -11.764 -0.065 -9.215 1.00 53.44 H new ATOM 0 HG22 THR A 40 -12.250 -1.305 -8.034 1.00 53.44 H new ATOM 0 HG23 THR A 40 -13.270 0.131 -8.288 1.00 53.44 H new ATOM 108 N VAL A 41 -10.063 0.017 -4.487 1.00 41.23 N ATOM 109 CA VAL A 41 -9.063 0.355 -3.464 1.00 21.13 C ATOM 110 C VAL A 41 -7.657 0.541 -4.060 1.00 21.04 C ATOM 111 O VAL A 41 -7.025 -0.414 -4.506 1.00 1.33 O ATOM 112 CB VAL A 41 -9.007 -0.730 -2.358 1.00 21.32 C ATOM 113 CG1 VAL A 41 -7.899 -0.430 -1.345 1.00 24.23 C ATOM 114 CG2 VAL A 41 -10.358 -0.844 -1.657 1.00 2.13 C ATOM 0 H VAL A 41 -9.850 -0.826 -5.020 1.00 41.23 H new ATOM 0 HA VAL A 41 -9.379 1.304 -3.030 1.00 21.13 H new ATOM 0 HB VAL A 41 -8.777 -1.684 -2.832 1.00 21.32 H new ATOM 0 HG11 VAL A 41 -7.884 -1.208 -0.581 1.00 24.23 H new ATOM 0 HG12 VAL A 41 -6.936 -0.404 -1.856 1.00 24.23 H new ATOM 0 HG13 VAL A 41 -8.087 0.536 -0.876 1.00 24.23 H new ATOM 0 HG21 VAL A 41 -10.303 -1.610 -0.883 1.00 2.13 H new ATOM 0 HG22 VAL A 41 -10.614 0.113 -1.203 1.00 2.13 H new ATOM 0 HG23 VAL A 41 -11.123 -1.117 -2.384 1.00 2.13 H new ATOM 124 N LYS A 42 -7.178 1.777 -4.052 1.00 52.23 N ATOM 125 CA LYS A 42 -5.813 2.096 -4.481 1.00 75.21 C ATOM 126 C LYS A 42 -4.792 1.672 -3.411 1.00 71.44 C ATOM 127 O LYS A 42 -4.999 1.889 -2.225 1.00 61.41 O ATOM 128 CB LYS A 42 -5.709 3.611 -4.766 1.00 25.34 C ATOM 129 CG LYS A 42 -4.296 4.199 -4.683 1.00 23.34 C ATOM 130 CD LYS A 42 -3.349 3.665 -5.759 1.00 22.02 C ATOM 131 CE LYS A 42 -3.661 4.207 -7.154 1.00 64.11 C ATOM 132 NZ LYS A 42 -4.880 3.604 -7.754 1.00 33.32 N ATOM 0 H LYS A 42 -7.718 2.588 -3.750 1.00 52.23 H new ATOM 0 HA LYS A 42 -5.586 1.543 -5.393 1.00 75.21 H new ATOM 0 HB2 LYS A 42 -6.107 3.804 -5.762 1.00 25.34 H new ATOM 0 HB3 LYS A 42 -6.347 4.141 -4.059 1.00 25.34 H new ATOM 0 HG2 LYS A 42 -4.357 5.284 -4.770 1.00 23.34 H new ATOM 0 HG3 LYS A 42 -3.877 3.981 -3.701 1.00 23.34 H new ATOM 0 HD2 LYS A 42 -2.324 3.926 -5.495 1.00 22.02 H new ATOM 0 HD3 LYS A 42 -3.406 2.577 -5.777 1.00 22.02 H new ATOM 0 HE2 LYS A 42 -3.788 5.288 -7.097 1.00 64.11 H new ATOM 0 HE3 LYS A 42 -2.810 4.020 -7.809 1.00 64.11 H new ATOM 0 HZ1 LYS A 42 -5.011 3.972 -8.718 1.00 33.32 H new ATOM 0 HZ2 LYS A 42 -4.774 2.570 -7.790 1.00 33.32 H new ATOM 0 HZ3 LYS A 42 -5.709 3.847 -7.175 1.00 33.32 H new ATOM 146 N VAL A 43 -3.703 1.048 -3.834 1.00 1.52 N ATOM 147 CA VAL A 43 -2.624 0.674 -2.917 1.00 62.24 C ATOM 148 C VAL A 43 -1.311 1.361 -3.317 1.00 41.24 C ATOM 149 O VAL A 43 -0.764 1.101 -4.389 1.00 61.42 O ATOM 150 CB VAL A 43 -2.404 -0.858 -2.882 1.00 53.51 C ATOM 151 CG1 VAL A 43 -1.361 -1.221 -1.826 1.00 41.10 C ATOM 152 CG2 VAL A 43 -3.722 -1.593 -2.632 1.00 31.14 C ATOM 0 H VAL A 43 -3.538 0.787 -4.806 1.00 1.52 H new ATOM 0 HA VAL A 43 -2.924 1.004 -1.922 1.00 62.24 H new ATOM 0 HB VAL A 43 -2.028 -1.175 -3.855 1.00 53.51 H new ATOM 0 HG11 VAL A 43 -1.217 -2.301 -1.813 1.00 41.10 H new ATOM 0 HG12 VAL A 43 -0.416 -0.732 -2.064 1.00 41.10 H new ATOM 0 HG13 VAL A 43 -1.704 -0.889 -0.846 1.00 41.10 H new ATOM 0 HG21 VAL A 43 -3.541 -2.668 -2.612 1.00 31.14 H new ATOM 0 HG22 VAL A 43 -4.139 -1.277 -1.676 1.00 31.14 H new ATOM 0 HG23 VAL A 43 -4.426 -1.359 -3.430 1.00 31.14 H new ATOM 162 N GLU A 44 -0.808 2.235 -2.451 1.00 53.21 N ATOM 163 CA GLU A 44 0.421 2.984 -2.729 1.00 23.44 C ATOM 164 C GLU A 44 1.612 2.435 -1.937 1.00 0.21 C ATOM 165 O GLU A 44 1.496 2.103 -0.755 1.00 41.14 O ATOM 166 CB GLU A 44 0.236 4.472 -2.395 1.00 53.42 C ATOM 167 CG GLU A 44 -0.699 5.219 -3.340 1.00 62.45 C ATOM 168 CD GLU A 44 -0.841 6.693 -2.983 1.00 65.32 C ATOM 169 OE1 GLU A 44 0.177 7.327 -2.616 1.00 32.10 O ATOM 170 OE2 GLU A 44 -1.964 7.228 -3.088 1.00 71.45 O ATOM 0 H GLU A 44 -1.231 2.445 -1.547 1.00 53.21 H new ATOM 0 HA GLU A 44 0.630 2.870 -3.793 1.00 23.44 H new ATOM 0 HB2 GLU A 44 -0.149 4.558 -1.379 1.00 53.42 H new ATOM 0 HB3 GLU A 44 1.211 4.959 -2.409 1.00 53.42 H new ATOM 0 HG2 GLU A 44 -0.325 5.131 -4.360 1.00 62.45 H new ATOM 0 HG3 GLU A 44 -1.682 4.748 -3.320 1.00 62.45 H new ATOM 177 N TYR A 45 2.755 2.345 -2.602 1.00 11.54 N ATOM 178 CA TYR A 45 4.001 1.918 -1.967 1.00 12.32 C ATOM 179 C TYR A 45 4.984 3.088 -1.965 1.00 33.24 C ATOM 180 O TYR A 45 5.661 3.355 -2.961 1.00 2.21 O ATOM 181 CB TYR A 45 4.574 0.702 -2.703 1.00 72.32 C ATOM 182 CG TYR A 45 3.580 -0.443 -2.782 1.00 11.54 C ATOM 183 CD1 TYR A 45 2.627 -0.491 -3.795 1.00 33.23 C ATOM 184 CD2 TYR A 45 3.575 -1.456 -1.834 1.00 34.03 C ATOM 185 CE1 TYR A 45 1.702 -1.512 -3.855 1.00 72.00 C ATOM 186 CE2 TYR A 45 2.656 -2.485 -1.892 1.00 50.32 C ATOM 187 CZ TYR A 45 1.719 -2.509 -2.904 1.00 32.20 C ATOM 188 OH TYR A 45 0.797 -3.530 -2.962 1.00 21.43 O ATOM 0 H TYR A 45 2.848 2.564 -3.594 1.00 11.54 H new ATOM 0 HA TYR A 45 3.815 1.620 -0.935 1.00 12.32 H new ATOM 0 HB2 TYR A 45 4.868 0.995 -3.711 1.00 72.32 H new ATOM 0 HB3 TYR A 45 5.476 0.363 -2.193 1.00 72.32 H new ATOM 0 HD1 TYR A 45 2.612 0.284 -4.547 1.00 33.23 H new ATOM 0 HD2 TYR A 45 4.303 -1.439 -1.036 1.00 34.03 H new ATOM 0 HE1 TYR A 45 0.966 -1.530 -4.645 1.00 72.00 H new ATOM 0 HE2 TYR A 45 2.671 -3.268 -1.148 1.00 50.32 H new ATOM 0 HH TYR A 45 0.411 -3.572 -3.862 1.00 21.43 H new ATOM 198 N VAL A 46 5.035 3.802 -0.849 1.00 23.24 N ATOM 199 CA VAL A 46 5.678 5.115 -0.804 1.00 30.30 C ATOM 200 C VAL A 46 6.841 5.190 0.196 1.00 35.52 C ATOM 201 O VAL A 46 6.931 4.411 1.148 1.00 35.03 O ATOM 202 CB VAL A 46 4.641 6.216 -0.447 1.00 15.03 C ATOM 203 CG1 VAL A 46 3.517 6.270 -1.482 1.00 33.14 C ATOM 204 CG2 VAL A 46 4.071 5.994 0.954 1.00 43.21 C ATOM 0 H VAL A 46 4.639 3.497 0.040 1.00 23.24 H new ATOM 0 HA VAL A 46 6.088 5.280 -1.801 1.00 30.30 H new ATOM 0 HB VAL A 46 5.158 7.176 -0.458 1.00 15.03 H new ATOM 0 HG11 VAL A 46 2.806 7.049 -1.207 1.00 33.14 H new ATOM 0 HG12 VAL A 46 3.936 6.492 -2.463 1.00 33.14 H new ATOM 0 HG13 VAL A 46 3.006 5.308 -1.515 1.00 33.14 H new ATOM 0 HG21 VAL A 46 3.348 6.777 1.181 1.00 43.21 H new ATOM 0 HG22 VAL A 46 3.579 5.022 0.997 1.00 43.21 H new ATOM 0 HG23 VAL A 46 4.879 6.024 1.685 1.00 43.21 H new ATOM 214 N ASP A 47 7.738 6.137 -0.056 1.00 54.14 N ATOM 215 CA ASP A 47 8.803 6.491 0.879 1.00 55.34 C ATOM 216 C ASP A 47 8.229 7.329 2.050 1.00 23.41 C ATOM 217 O ASP A 47 7.071 7.757 2.008 1.00 71.01 O ATOM 218 CB ASP A 47 9.894 7.254 0.108 1.00 32.33 C ATOM 219 CG ASP A 47 10.950 7.879 0.999 1.00 3.11 C ATOM 220 OD1 ASP A 47 11.932 7.198 1.344 1.00 23.34 O ATOM 221 OD2 ASP A 47 10.794 9.064 1.358 1.00 71.14 O ATOM 0 H ASP A 47 7.748 6.683 -0.917 1.00 54.14 H new ATOM 0 HA ASP A 47 9.244 5.594 1.315 1.00 55.34 H new ATOM 0 HB2 ASP A 47 10.379 6.570 -0.589 1.00 32.33 H new ATOM 0 HB3 ASP A 47 9.425 8.037 -0.488 1.00 32.33 H new ATOM 226 N ALA A 48 9.040 7.581 3.079 1.00 74.42 N ATOM 227 CA ALA A 48 8.574 8.257 4.305 1.00 73.40 C ATOM 228 C ALA A 48 8.082 9.707 4.085 1.00 62.33 C ATOM 229 O ALA A 48 7.595 10.344 5.023 1.00 42.14 O ATOM 230 CB ALA A 48 9.672 8.223 5.364 1.00 63.24 C ATOM 0 H ALA A 48 10.028 7.328 3.093 1.00 74.42 H new ATOM 0 HA ALA A 48 7.700 7.701 4.645 1.00 73.40 H new ATOM 0 HB1 ALA A 48 9.322 8.724 6.267 1.00 63.24 H new ATOM 0 HB2 ALA A 48 9.921 7.188 5.596 1.00 63.24 H new ATOM 0 HB3 ALA A 48 10.558 8.733 4.986 1.00 63.24 H new ATOM 236 N ASP A 49 8.200 10.232 2.865 1.00 22.11 N ATOM 237 CA ASP A 49 7.658 11.565 2.547 1.00 10.43 C ATOM 238 C ASP A 49 6.232 11.474 1.983 1.00 14.41 C ATOM 239 O ASP A 49 5.537 12.484 1.852 1.00 14.35 O ATOM 240 CB ASP A 49 8.561 12.295 1.547 1.00 22.53 C ATOM 241 CG ASP A 49 9.913 12.660 2.134 1.00 31.20 C ATOM 242 OD1 ASP A 49 9.962 13.080 3.310 1.00 22.42 O ATOM 243 OD2 ASP A 49 10.929 12.541 1.422 1.00 42.53 O ATOM 0 H ASP A 49 8.660 9.765 2.084 1.00 22.11 H new ATOM 0 HA ASP A 49 7.625 12.130 3.479 1.00 10.43 H new ATOM 0 HB2 ASP A 49 8.709 11.665 0.670 1.00 22.53 H new ATOM 0 HB3 ASP A 49 8.061 13.202 1.207 1.00 22.53 H new ATOM 248 N GLY A 50 5.804 10.258 1.661 1.00 12.20 N ATOM 249 CA GLY A 50 4.498 10.048 1.051 1.00 23.40 C ATOM 250 C GLY A 50 4.573 9.893 -0.467 1.00 71.03 C ATOM 251 O GLY A 50 3.574 9.597 -1.126 1.00 10.30 O ATOM 0 H GLY A 50 6.342 9.405 1.812 1.00 12.20 H new ATOM 0 HA2 GLY A 50 4.040 9.157 1.481 1.00 23.40 H new ATOM 0 HA3 GLY A 50 3.849 10.889 1.294 1.00 23.40 H new ATOM 255 N ALA A 51 5.766 10.082 -1.019 1.00 0.33 N ATOM 256 CA ALA A 51 5.990 9.937 -2.462 1.00 1.41 C ATOM 257 C ALA A 51 6.272 8.478 -2.820 1.00 2.11 C ATOM 258 O ALA A 51 7.111 7.832 -2.188 1.00 33.40 O ATOM 259 CB ALA A 51 7.144 10.826 -2.908 1.00 62.43 C ATOM 0 H ALA A 51 6.600 10.337 -0.490 1.00 0.33 H new ATOM 0 HA ALA A 51 5.086 10.249 -2.985 1.00 1.41 H new ATOM 0 HB1 ALA A 51 7.300 10.709 -3.980 1.00 62.43 H new ATOM 0 HB2 ALA A 51 6.908 11.867 -2.687 1.00 62.43 H new ATOM 0 HB3 ALA A 51 8.051 10.539 -2.376 1.00 62.43 H new ATOM 265 N GLU A 52 5.571 7.955 -3.823 1.00 53.40 N ATOM 266 CA GLU A 52 5.724 6.549 -4.209 1.00 11.12 C ATOM 267 C GLU A 52 7.154 6.209 -4.624 1.00 1.34 C ATOM 268 O GLU A 52 7.949 7.076 -4.986 1.00 30.25 O ATOM 269 CB GLU A 52 4.746 6.169 -5.333 1.00 73.42 C ATOM 270 CG GLU A 52 4.825 7.045 -6.581 1.00 0.34 C ATOM 271 CD GLU A 52 6.121 6.916 -7.371 1.00 32.33 C ATOM 272 OE1 GLU A 52 6.444 5.794 -7.811 1.00 21.33 O ATOM 273 OE2 GLU A 52 6.815 7.940 -7.561 1.00 12.04 O ATOM 0 H GLU A 52 4.895 8.477 -4.381 1.00 53.40 H new ATOM 0 HA GLU A 52 5.489 5.962 -3.321 1.00 11.12 H new ATOM 0 HB2 GLU A 52 4.932 5.134 -5.621 1.00 73.42 H new ATOM 0 HB3 GLU A 52 3.730 6.213 -4.940 1.00 73.42 H new ATOM 0 HG2 GLU A 52 3.990 6.796 -7.236 1.00 0.34 H new ATOM 0 HG3 GLU A 52 4.698 8.086 -6.285 1.00 0.34 H new ATOM 280 N ILE A 53 7.473 4.937 -4.542 1.00 40.03 N ATOM 281 CA ILE A 53 8.759 4.426 -5.000 1.00 44.24 C ATOM 282 C ILE A 53 8.572 3.173 -5.861 1.00 2.13 C ATOM 283 O ILE A 53 9.541 2.585 -6.352 1.00 71.33 O ATOM 284 CB ILE A 53 9.663 4.077 -3.799 1.00 62.53 C ATOM 285 CG1 ILE A 53 8.886 3.170 -2.828 1.00 34.21 C ATOM 286 CG2 ILE A 53 10.160 5.345 -3.103 1.00 40.43 C ATOM 287 CD1 ILE A 53 9.648 2.789 -1.587 1.00 70.43 C ATOM 0 H ILE A 53 6.854 4.223 -4.158 1.00 40.03 H new ATOM 0 HA ILE A 53 9.230 5.207 -5.597 1.00 44.24 H new ATOM 0 HB ILE A 53 10.544 3.541 -4.153 1.00 62.53 H new ATOM 0 HG12 ILE A 53 7.967 3.677 -2.534 1.00 34.21 H new ATOM 0 HG13 ILE A 53 8.595 2.261 -3.354 1.00 34.21 H new ATOM 0 HG21 ILE A 53 10.795 5.072 -2.260 1.00 40.43 H new ATOM 0 HG22 ILE A 53 10.732 5.947 -3.809 1.00 40.43 H new ATOM 0 HG23 ILE A 53 9.307 5.921 -2.743 1.00 40.43 H new ATOM 0 HD11 ILE A 53 9.026 2.150 -0.960 1.00 70.43 H new ATOM 0 HD12 ILE A 53 10.554 2.252 -1.867 1.00 70.43 H new ATOM 0 HD13 ILE A 53 9.916 3.689 -1.034 1.00 70.43 H new ATOM 299 N ALA A 54 7.315 2.783 -6.053 1.00 22.12 N ATOM 300 CA ALA A 54 6.994 1.492 -6.663 1.00 74.44 C ATOM 301 C ALA A 54 5.555 1.469 -7.211 1.00 74.22 C ATOM 302 O ALA A 54 4.673 2.142 -6.669 1.00 44.13 O ATOM 303 CB ALA A 54 7.194 0.374 -5.640 1.00 50.34 C ATOM 0 H ALA A 54 6.501 3.341 -5.796 1.00 22.12 H new ATOM 0 HA ALA A 54 7.668 1.335 -7.505 1.00 74.44 H new ATOM 0 HB1 ALA A 54 6.954 -0.586 -6.098 1.00 50.34 H new ATOM 0 HB2 ALA A 54 8.232 0.367 -5.306 1.00 50.34 H new ATOM 0 HB3 ALA A 54 6.539 0.542 -4.785 1.00 50.34 H new ATOM 309 N PRO A 55 5.304 0.692 -8.291 1.00 43.31 N ATOM 310 CA PRO A 55 3.975 0.584 -8.921 1.00 12.33 C ATOM 311 C PRO A 55 2.814 0.458 -7.927 1.00 14.43 C ATOM 312 O PRO A 55 2.758 -0.472 -7.109 1.00 40.13 O ATOM 313 CB PRO A 55 4.099 -0.682 -9.761 1.00 21.22 C ATOM 314 CG PRO A 55 5.530 -0.697 -10.172 1.00 62.24 C ATOM 315 CD PRO A 55 6.302 -0.133 -9.003 1.00 44.32 C ATOM 0 HA PRO A 55 3.733 1.485 -9.484 1.00 12.33 H new ATOM 0 HB2 PRO A 55 3.839 -1.571 -9.186 1.00 21.22 H new ATOM 0 HB3 PRO A 55 3.435 -0.655 -10.625 1.00 21.22 H new ATOM 0 HG2 PRO A 55 5.859 -1.710 -10.405 1.00 62.24 H new ATOM 0 HG3 PRO A 55 5.685 -0.097 -11.069 1.00 62.24 H new ATOM 0 HD2 PRO A 55 6.697 -0.924 -8.365 1.00 44.32 H new ATOM 0 HD3 PRO A 55 7.152 0.464 -9.334 1.00 44.32 H new ATOM 323 N SER A 56 1.880 1.390 -8.031 1.00 12.35 N ATOM 324 CA SER A 56 0.733 1.465 -7.122 1.00 34.11 C ATOM 325 C SER A 56 -0.473 0.706 -7.689 1.00 32.31 C ATOM 326 O SER A 56 -0.877 0.927 -8.831 1.00 12.30 O ATOM 327 CB SER A 56 0.367 2.929 -6.875 1.00 41.02 C ATOM 328 OG SER A 56 1.436 3.629 -6.252 1.00 33.24 O ATOM 0 H SER A 56 1.890 2.118 -8.745 1.00 12.35 H new ATOM 0 HA SER A 56 1.010 0.996 -6.178 1.00 34.11 H new ATOM 0 HB2 SER A 56 0.118 3.409 -7.821 1.00 41.02 H new ATOM 0 HB3 SER A 56 -0.522 2.983 -6.246 1.00 41.02 H new ATOM 0 HG SER A 56 1.175 4.563 -6.107 1.00 33.24 H new ATOM 334 N ASP A 57 -1.056 -0.171 -6.876 1.00 43.24 N ATOM 335 CA ASP A 57 -2.123 -1.071 -7.329 1.00 41.01 C ATOM 336 C ASP A 57 -3.525 -0.459 -7.186 1.00 22.20 C ATOM 337 O ASP A 57 -3.712 0.580 -6.555 1.00 70.02 O ATOM 338 CB ASP A 57 -2.070 -2.386 -6.547 1.00 54.03 C ATOM 339 CG ASP A 57 -0.726 -3.085 -6.677 1.00 24.12 C ATOM 340 OD1 ASP A 57 -0.300 -3.375 -7.815 1.00 41.14 O ATOM 341 OD2 ASP A 57 -0.083 -3.351 -5.643 1.00 22.00 O ATOM 0 H ASP A 57 -0.808 -0.281 -5.893 1.00 43.24 H new ATOM 0 HA ASP A 57 -1.948 -1.248 -8.390 1.00 41.01 H new ATOM 0 HB2 ASP A 57 -2.273 -2.188 -5.495 1.00 54.03 H new ATOM 0 HB3 ASP A 57 -2.857 -3.050 -6.904 1.00 54.03 H new ATOM 346 N THR A 58 -4.499 -1.111 -7.811 1.00 2.23 N ATOM 347 CA THR A 58 -5.914 -0.763 -7.649 1.00 14.14 C ATOM 348 C THR A 58 -6.770 -2.037 -7.589 1.00 24.12 C ATOM 349 O THR A 58 -7.010 -2.687 -8.606 1.00 14.44 O ATOM 350 CB THR A 58 -6.428 0.143 -8.796 1.00 64.21 C ATOM 351 OG1 THR A 58 -5.649 1.351 -8.864 1.00 43.34 O ATOM 352 CG2 THR A 58 -7.899 0.499 -8.598 1.00 52.44 C ATOM 0 H THR A 58 -4.335 -1.894 -8.444 1.00 2.23 H new ATOM 0 HA THR A 58 -6.002 -0.208 -6.715 1.00 14.14 H new ATOM 0 HB THR A 58 -6.325 -0.411 -9.729 1.00 64.21 H new ATOM 0 HG1 THR A 58 -5.982 1.914 -9.593 1.00 43.34 H new ATOM 0 HG21 THR A 58 -8.233 1.135 -9.418 1.00 52.44 H new ATOM 0 HG22 THR A 58 -8.495 -0.413 -8.581 1.00 52.44 H new ATOM 0 HG23 THR A 58 -8.021 1.030 -7.654 1.00 52.44 H new ATOM 360 N LEU A 59 -7.214 -2.394 -6.389 1.00 62.43 N ATOM 361 CA LEU A 59 -7.970 -3.632 -6.163 1.00 31.32 C ATOM 362 C LEU A 59 -9.472 -3.464 -6.459 1.00 13.33 C ATOM 363 O LEU A 59 -10.078 -2.450 -6.113 1.00 70.33 O ATOM 364 CB LEU A 59 -7.775 -4.095 -4.714 1.00 63.01 C ATOM 365 CG LEU A 59 -6.322 -4.417 -4.317 1.00 31.02 C ATOM 366 CD1 LEU A 59 -6.226 -4.737 -2.828 1.00 20.44 C ATOM 367 CD2 LEU A 59 -5.779 -5.572 -5.155 1.00 45.34 C ATOM 0 H LEU A 59 -7.064 -1.840 -5.546 1.00 62.43 H new ATOM 0 HA LEU A 59 -7.586 -4.382 -6.854 1.00 31.32 H new ATOM 0 HB2 LEU A 59 -8.153 -3.319 -4.048 1.00 63.01 H new ATOM 0 HB3 LEU A 59 -8.385 -4.983 -4.548 1.00 63.01 H new ATOM 0 HG LEU A 59 -5.711 -3.536 -4.514 1.00 31.02 H new ATOM 0 HD11 LEU A 59 -5.191 -4.961 -2.570 1.00 20.44 H new ATOM 0 HD12 LEU A 59 -6.567 -3.879 -2.249 1.00 20.44 H new ATOM 0 HD13 LEU A 59 -6.852 -5.600 -2.600 1.00 20.44 H new ATOM 0 HD21 LEU A 59 -4.751 -5.784 -4.860 1.00 45.34 H new ATOM 0 HD22 LEU A 59 -6.393 -6.458 -4.995 1.00 45.34 H new ATOM 0 HD23 LEU A 59 -5.804 -5.299 -6.210 1.00 45.34 H new ATOM 379 N THR A 60 -10.059 -4.473 -7.103 1.00 42.25 N ATOM 380 CA THR A 60 -11.506 -4.493 -7.392 1.00 71.33 C ATOM 381 C THR A 60 -12.259 -5.414 -6.415 1.00 11.03 C ATOM 382 O THR A 60 -13.490 -5.398 -6.340 1.00 30.13 O ATOM 383 CB THR A 60 -11.775 -4.966 -8.846 1.00 61.41 C ATOM 384 OG1 THR A 60 -13.186 -4.993 -9.124 1.00 35.43 O ATOM 385 CG2 THR A 60 -11.175 -6.350 -9.097 1.00 64.55 C ATOM 0 H THR A 60 -9.557 -5.295 -7.439 1.00 42.25 H new ATOM 0 HA THR A 60 -11.871 -3.473 -7.270 1.00 71.33 H new ATOM 0 HB THR A 60 -11.295 -4.251 -9.515 1.00 61.41 H new ATOM 0 HG1 THR A 60 -13.684 -5.055 -8.282 1.00 35.43 H new ATOM 0 HG21 THR A 60 -11.380 -6.655 -10.123 1.00 64.55 H new ATOM 0 HG22 THR A 60 -10.097 -6.314 -8.937 1.00 64.55 H new ATOM 0 HG23 THR A 60 -11.620 -7.070 -8.410 1.00 64.55 H new ATOM 393 N ASP A 61 -11.499 -6.210 -5.665 1.00 4.15 N ATOM 394 CA ASP A 61 -12.055 -7.191 -4.728 1.00 40.31 C ATOM 395 C ASP A 61 -12.713 -6.518 -3.512 1.00 51.23 C ATOM 396 O ASP A 61 -12.109 -5.659 -2.871 1.00 52.13 O ATOM 397 CB ASP A 61 -10.932 -8.120 -4.254 1.00 12.14 C ATOM 398 CG ASP A 61 -10.145 -8.710 -5.411 1.00 55.02 C ATOM 399 OD1 ASP A 61 -9.357 -7.968 -6.036 1.00 10.23 O ATOM 400 OD2 ASP A 61 -10.318 -9.910 -5.712 1.00 51.04 O ATOM 0 H ASP A 61 -10.479 -6.195 -5.688 1.00 4.15 H new ATOM 0 HA ASP A 61 -12.828 -7.757 -5.249 1.00 40.31 H new ATOM 0 HB2 ASP A 61 -10.256 -7.566 -3.603 1.00 12.14 H new ATOM 0 HB3 ASP A 61 -11.358 -8.927 -3.658 1.00 12.14 H new ATOM 405 N TYR A 62 -13.947 -6.927 -3.190 1.00 4.00 N ATOM 406 CA TYR A 62 -14.662 -6.409 -2.011 1.00 41.00 C ATOM 407 C TYR A 62 -13.801 -6.525 -0.743 1.00 73.03 C ATOM 408 O TYR A 62 -13.626 -5.560 -0.001 1.00 14.32 O ATOM 409 CB TYR A 62 -15.987 -7.162 -1.814 1.00 63.21 C ATOM 410 CG TYR A 62 -16.701 -6.818 -0.515 1.00 2.53 C ATOM 411 CD1 TYR A 62 -17.416 -5.632 -0.381 1.00 20.44 C ATOM 412 CD2 TYR A 62 -16.655 -7.681 0.579 1.00 71.10 C ATOM 413 CE1 TYR A 62 -18.059 -5.315 0.799 1.00 52.44 C ATOM 414 CE2 TYR A 62 -17.298 -7.370 1.761 1.00 40.44 C ATOM 415 CZ TYR A 62 -17.998 -6.185 1.867 1.00 31.33 C ATOM 416 OH TYR A 62 -18.633 -5.866 3.046 1.00 54.34 O ATOM 0 H TYR A 62 -14.473 -7.615 -3.728 1.00 4.00 H new ATOM 0 HA TYR A 62 -14.873 -5.354 -2.187 1.00 41.00 H new ATOM 0 HB2 TYR A 62 -16.649 -6.940 -2.651 1.00 63.21 H new ATOM 0 HB3 TYR A 62 -15.792 -8.234 -1.838 1.00 63.21 H new ATOM 0 HD1 TYR A 62 -17.469 -4.947 -1.215 1.00 20.44 H new ATOM 0 HD2 TYR A 62 -16.107 -8.608 0.501 1.00 71.10 H new ATOM 0 HE1 TYR A 62 -18.608 -4.389 0.885 1.00 52.44 H new ATOM 0 HE2 TYR A 62 -17.253 -8.051 2.598 1.00 40.44 H new ATOM 0 HH TYR A 62 -18.494 -6.585 3.697 1.00 54.34 H new ATOM 426 N HIS A 63 -13.291 -7.720 -0.487 1.00 32.34 N ATOM 427 CA HIS A 63 -12.337 -7.926 0.600 1.00 42.11 C ATOM 428 C HIS A 63 -10.921 -7.589 0.125 1.00 54.23 C ATOM 429 O HIS A 63 -10.192 -8.457 -0.366 1.00 50.11 O ATOM 430 CB HIS A 63 -12.402 -9.374 1.115 1.00 11.03 C ATOM 431 CG HIS A 63 -12.991 -9.508 2.483 1.00 70.13 C ATOM 432 ND1 HIS A 63 -13.570 -10.670 2.937 1.00 70.02 N ATOM 433 CD2 HIS A 63 -13.063 -8.632 3.513 1.00 65.32 C ATOM 434 CE1 HIS A 63 -13.969 -10.508 4.180 1.00 41.14 C ATOM 435 NE2 HIS A 63 -13.673 -9.285 4.557 1.00 54.43 N ATOM 0 H HIS A 63 -13.519 -8.563 -1.014 1.00 32.34 H new ATOM 0 HA HIS A 63 -12.600 -7.262 1.423 1.00 42.11 H new ATOM 0 HB2 HIS A 63 -12.990 -9.971 0.418 1.00 11.03 H new ATOM 0 HB3 HIS A 63 -11.395 -9.792 1.122 1.00 11.03 H new ATOM 0 HD2 HIS A 63 -12.708 -7.612 3.514 1.00 65.32 H new ATOM 0 HE1 HIS A 63 -14.458 -11.255 4.788 1.00 41.14 H new ATOM 0 HE2 HIS A 63 -13.865 -8.885 5.475 1.00 54.43 H new ATOM 444 N TYR A 64 -10.544 -6.321 0.246 1.00 72.42 N ATOM 445 CA TYR A 64 -9.235 -5.872 -0.220 1.00 33.25 C ATOM 446 C TYR A 64 -8.124 -6.276 0.762 1.00 42.51 C ATOM 447 O TYR A 64 -8.119 -5.876 1.928 1.00 43.22 O ATOM 448 CB TYR A 64 -9.231 -4.353 -0.484 1.00 21.02 C ATOM 449 CG TYR A 64 -9.491 -3.478 0.733 1.00 20.20 C ATOM 450 CD1 TYR A 64 -10.786 -3.111 1.089 1.00 53.44 C ATOM 451 CD2 TYR A 64 -8.441 -3.005 1.511 1.00 5.43 C ATOM 452 CE1 TYR A 64 -11.022 -2.304 2.188 1.00 12.53 C ATOM 453 CE2 TYR A 64 -8.672 -2.200 2.608 1.00 13.22 C ATOM 454 CZ TYR A 64 -9.962 -1.852 2.943 1.00 12.53 C ATOM 455 OH TYR A 64 -10.192 -1.047 4.039 1.00 4.31 O ATOM 0 H TYR A 64 -11.121 -5.589 0.660 1.00 72.42 H new ATOM 0 HA TYR A 64 -9.029 -6.371 -1.167 1.00 33.25 H new ATOM 0 HB2 TYR A 64 -8.266 -4.078 -0.909 1.00 21.02 H new ATOM 0 HB3 TYR A 64 -9.986 -4.131 -1.238 1.00 21.02 H new ATOM 0 HD1 TYR A 64 -11.619 -3.462 0.498 1.00 53.44 H new ATOM 0 HD2 TYR A 64 -7.427 -3.272 1.253 1.00 5.43 H new ATOM 0 HE1 TYR A 64 -12.033 -2.030 2.453 1.00 12.53 H new ATOM 0 HE2 TYR A 64 -7.843 -1.844 3.202 1.00 13.22 H new ATOM 0 HH TYR A 64 -9.338 -0.818 4.461 1.00 4.31 H new ATOM 465 N VAL A 65 -7.210 -7.112 0.285 1.00 24.41 N ATOM 466 CA VAL A 65 -6.056 -7.558 1.068 1.00 1.14 C ATOM 467 C VAL A 65 -4.771 -7.389 0.245 1.00 31.51 C ATOM 468 O VAL A 65 -4.560 -8.091 -0.749 1.00 23.51 O ATOM 469 CB VAL A 65 -6.210 -9.041 1.502 1.00 31.34 C ATOM 470 CG1 VAL A 65 -4.971 -9.526 2.253 1.00 73.02 C ATOM 471 CG2 VAL A 65 -7.469 -9.235 2.351 1.00 73.33 C ATOM 0 H VAL A 65 -7.245 -7.502 -0.657 1.00 24.41 H new ATOM 0 HA VAL A 65 -5.999 -6.944 1.967 1.00 1.14 H new ATOM 0 HB VAL A 65 -6.313 -9.643 0.599 1.00 31.34 H new ATOM 0 HG11 VAL A 65 -5.107 -10.567 2.545 1.00 73.02 H new ATOM 0 HG12 VAL A 65 -4.097 -9.441 1.607 1.00 73.02 H new ATOM 0 HG13 VAL A 65 -4.824 -8.916 3.144 1.00 73.02 H new ATOM 0 HG21 VAL A 65 -7.554 -10.282 2.642 1.00 73.33 H new ATOM 0 HG22 VAL A 65 -7.405 -8.614 3.245 1.00 73.33 H new ATOM 0 HG23 VAL A 65 -8.346 -8.947 1.772 1.00 73.33 H new ATOM 481 N SER A 66 -3.924 -6.447 0.649 1.00 34.43 N ATOM 482 CA SER A 66 -2.719 -6.111 -0.126 1.00 11.11 C ATOM 483 C SER A 66 -1.450 -6.765 0.434 1.00 31.35 C ATOM 484 O SER A 66 -1.451 -7.343 1.520 1.00 40.41 O ATOM 485 CB SER A 66 -2.523 -4.593 -0.181 1.00 51.32 C ATOM 486 OG SER A 66 -1.324 -4.261 -0.862 1.00 45.25 O ATOM 0 H SER A 66 -4.043 -5.902 1.503 1.00 34.43 H new ATOM 0 HA SER A 66 -2.879 -6.505 -1.129 1.00 11.11 H new ATOM 0 HB2 SER A 66 -3.372 -4.131 -0.685 1.00 51.32 H new ATOM 0 HB3 SER A 66 -2.495 -4.189 0.831 1.00 51.32 H new ATOM 0 HG SER A 66 -1.423 -4.464 -1.816 1.00 45.25 H new ATOM 492 N THR A 67 -0.358 -6.639 -0.319 1.00 62.02 N ATOM 493 CA THR A 67 0.940 -7.223 0.051 1.00 44.32 C ATOM 494 C THR A 67 2.069 -6.203 -0.127 1.00 43.04 C ATOM 495 O THR A 67 2.162 -5.558 -1.170 1.00 25.44 O ATOM 496 CB THR A 67 1.284 -8.454 -0.823 1.00 42.03 C ATOM 497 OG1 THR A 67 1.246 -8.095 -2.216 1.00 10.03 O ATOM 498 CG2 THR A 67 0.327 -9.613 -0.557 1.00 43.52 C ATOM 0 H THR A 67 -0.343 -6.130 -1.203 1.00 62.02 H new ATOM 0 HA THR A 67 0.854 -7.523 1.095 1.00 44.32 H new ATOM 0 HB THR A 67 2.290 -8.782 -0.560 1.00 42.03 H new ATOM 0 HG1 THR A 67 1.588 -7.184 -2.328 1.00 10.03 H new ATOM 0 HG21 THR A 67 0.598 -10.460 -1.187 1.00 43.52 H new ATOM 0 HG22 THR A 67 0.392 -9.905 0.491 1.00 43.52 H new ATOM 0 HG23 THR A 67 -0.693 -9.302 -0.785 1.00 43.52 H new ATOM 506 N PRO A 68 2.959 -6.057 0.869 1.00 64.31 N ATOM 507 CA PRO A 68 4.105 -5.142 0.760 1.00 32.24 C ATOM 508 C PRO A 68 5.121 -5.608 -0.298 1.00 10.11 C ATOM 509 O PRO A 68 5.859 -6.573 -0.084 1.00 40.32 O ATOM 510 CB PRO A 68 4.725 -5.168 2.166 1.00 42.45 C ATOM 511 CG PRO A 68 4.289 -6.469 2.755 1.00 30.43 C ATOM 512 CD PRO A 68 2.934 -6.765 2.165 1.00 32.44 C ATOM 0 HA PRO A 68 3.804 -4.144 0.441 1.00 32.24 H new ATOM 0 HB2 PRO A 68 5.812 -5.100 2.120 1.00 42.45 H new ATOM 0 HB3 PRO A 68 4.378 -4.327 2.766 1.00 42.45 H new ATOM 0 HG2 PRO A 68 4.999 -7.261 2.517 1.00 30.43 H new ATOM 0 HG3 PRO A 68 4.235 -6.406 3.842 1.00 30.43 H new ATOM 0 HD2 PRO A 68 2.779 -7.836 2.034 1.00 32.44 H new ATOM 0 HD3 PRO A 68 2.130 -6.402 2.805 1.00 32.44 H new ATOM 520 N LYS A 69 5.120 -4.944 -1.457 1.00 11.22 N ATOM 521 CA LYS A 69 6.054 -5.270 -2.541 1.00 43.52 C ATOM 522 C LYS A 69 7.515 -5.276 -2.060 1.00 74.31 C ATOM 523 O LYS A 69 7.992 -4.308 -1.466 1.00 52.02 O ATOM 524 CB LYS A 69 5.913 -4.279 -3.714 1.00 53.32 C ATOM 525 CG LYS A 69 4.649 -4.453 -4.557 1.00 34.54 C ATOM 526 CD LYS A 69 4.741 -3.627 -5.847 1.00 62.55 C ATOM 527 CE LYS A 69 3.595 -3.906 -6.819 1.00 54.41 C ATOM 528 NZ LYS A 69 2.327 -3.246 -6.419 1.00 41.42 N ATOM 0 H LYS A 69 4.483 -4.177 -1.670 1.00 11.22 H new ATOM 0 HA LYS A 69 5.795 -6.273 -2.880 1.00 43.52 H new ATOM 0 HB2 LYS A 69 5.930 -3.264 -3.317 1.00 53.32 H new ATOM 0 HB3 LYS A 69 6.782 -4.382 -4.364 1.00 53.32 H new ATOM 0 HG2 LYS A 69 4.511 -5.506 -4.802 1.00 34.54 H new ATOM 0 HG3 LYS A 69 3.776 -4.143 -3.982 1.00 34.54 H new ATOM 0 HD2 LYS A 69 4.745 -2.567 -5.593 1.00 62.55 H new ATOM 0 HD3 LYS A 69 5.689 -3.840 -6.341 1.00 62.55 H new ATOM 0 HE2 LYS A 69 3.878 -3.565 -7.815 1.00 54.41 H new ATOM 0 HE3 LYS A 69 3.434 -4.982 -6.884 1.00 54.41 H new ATOM 0 HZ1 LYS A 69 1.588 -3.966 -6.285 1.00 41.42 H new ATOM 0 HZ2 LYS A 69 2.471 -2.728 -5.529 1.00 41.42 H new ATOM 0 HZ3 LYS A 69 2.032 -2.581 -7.163 1.00 41.42 H new ATOM 542 N ASP A 70 8.219 -6.373 -2.330 1.00 13.54 N ATOM 543 CA ASP A 70 9.641 -6.483 -1.999 1.00 31.31 C ATOM 544 C ASP A 70 10.469 -5.538 -2.889 1.00 63.00 C ATOM 545 O ASP A 70 10.954 -5.926 -3.955 1.00 73.24 O ATOM 546 CB ASP A 70 10.099 -7.942 -2.166 1.00 43.32 C ATOM 547 CG ASP A 70 11.559 -8.162 -1.793 1.00 41.43 C ATOM 548 OD1 ASP A 70 11.904 -8.029 -0.603 1.00 14.03 O ATOM 549 OD2 ASP A 70 12.363 -8.505 -2.688 1.00 2.15 O ATOM 0 H ASP A 70 7.828 -7.202 -2.778 1.00 13.54 H new ATOM 0 HA ASP A 70 9.795 -6.188 -0.961 1.00 31.31 H new ATOM 0 HB2 ASP A 70 9.473 -8.585 -1.548 1.00 43.32 H new ATOM 0 HB3 ASP A 70 9.946 -8.247 -3.201 1.00 43.32 H new ATOM 554 N ILE A 71 10.584 -4.284 -2.459 1.00 35.13 N ATOM 555 CA ILE A 71 11.260 -3.242 -3.245 1.00 44.10 C ATOM 556 C ILE A 71 12.794 -3.325 -3.127 1.00 22.10 C ATOM 557 O ILE A 71 13.352 -3.154 -2.039 1.00 61.44 O ATOM 558 CB ILE A 71 10.788 -1.831 -2.807 1.00 60.32 C ATOM 559 CG1 ILE A 71 9.255 -1.729 -2.896 1.00 12.31 C ATOM 560 CG2 ILE A 71 11.451 -0.746 -3.661 1.00 52.45 C ATOM 561 CD1 ILE A 71 8.694 -0.414 -2.393 1.00 45.02 C ATOM 0 H ILE A 71 10.217 -3.958 -1.565 1.00 35.13 H new ATOM 0 HA ILE A 71 10.990 -3.413 -4.287 1.00 44.10 H new ATOM 0 HB ILE A 71 11.087 -1.675 -1.770 1.00 60.32 H new ATOM 0 HG12 ILE A 71 8.952 -1.868 -3.934 1.00 12.31 H new ATOM 0 HG13 ILE A 71 8.813 -2.544 -2.322 1.00 12.31 H new ATOM 0 HG21 ILE A 71 11.105 0.235 -3.336 1.00 52.45 H new ATOM 0 HG22 ILE A 71 12.534 -0.805 -3.548 1.00 52.45 H new ATOM 0 HG23 ILE A 71 11.187 -0.895 -4.708 1.00 52.45 H new ATOM 0 HD11 ILE A 71 7.608 -0.421 -2.489 1.00 45.02 H new ATOM 0 HD12 ILE A 71 8.965 -0.280 -1.346 1.00 45.02 H new ATOM 0 HD13 ILE A 71 9.105 0.406 -2.982 1.00 45.02 H new ATOM 573 N PRO A 72 13.504 -3.579 -4.250 1.00 2.22 N ATOM 574 CA PRO A 72 14.976 -3.623 -4.256 1.00 43.25 C ATOM 575 C PRO A 72 15.603 -2.282 -3.832 1.00 73.41 C ATOM 576 O PRO A 72 15.608 -1.317 -4.597 1.00 11.40 O ATOM 577 CB PRO A 72 15.329 -3.952 -5.718 1.00 3.01 C ATOM 578 CG PRO A 72 14.082 -4.533 -6.298 1.00 74.24 C ATOM 579 CD PRO A 72 12.943 -3.850 -5.589 1.00 42.22 C ATOM 0 HA PRO A 72 15.362 -4.353 -3.544 1.00 43.25 H new ATOM 0 HB2 PRO A 72 15.636 -3.058 -6.260 1.00 3.01 H new ATOM 0 HB3 PRO A 72 16.157 -4.659 -5.774 1.00 3.01 H new ATOM 0 HG2 PRO A 72 14.033 -4.360 -7.373 1.00 74.24 H new ATOM 0 HG3 PRO A 72 14.046 -5.612 -6.147 1.00 74.24 H new ATOM 0 HD2 PRO A 72 12.644 -2.932 -6.095 1.00 42.22 H new ATOM 0 HD3 PRO A 72 12.060 -4.487 -5.536 1.00 42.22 H new ATOM 587 N GLY A 73 16.111 -2.223 -2.602 1.00 53.42 N ATOM 588 CA GLY A 73 16.735 -0.999 -2.100 1.00 54.20 C ATOM 589 C GLY A 73 15.921 -0.289 -1.017 1.00 53.44 C ATOM 590 O GLY A 73 16.416 0.639 -0.380 1.00 41.41 O ATOM 0 H GLY A 73 16.104 -2.999 -1.940 1.00 53.42 H new ATOM 0 HA2 GLY A 73 17.720 -1.242 -1.700 1.00 54.20 H new ATOM 0 HA3 GLY A 73 16.890 -0.313 -2.933 1.00 54.20 H new ATOM 594 N TYR A 74 14.672 -0.710 -0.811 1.00 75.50 N ATOM 595 CA TYR A 74 13.820 -0.128 0.240 1.00 74.24 C ATOM 596 C TYR A 74 13.277 -1.188 1.210 1.00 71.02 C ATOM 597 O TYR A 74 12.886 -2.284 0.810 1.00 53.40 O ATOM 598 CB TYR A 74 12.669 0.677 -0.379 1.00 13.45 C ATOM 599 CG TYR A 74 13.037 2.120 -0.670 1.00 5.40 C ATOM 600 CD1 TYR A 74 14.042 2.437 -1.573 1.00 15.34 C ATOM 601 CD2 TYR A 74 12.392 3.164 -0.016 1.00 40.21 C ATOM 602 CE1 TYR A 74 14.388 3.749 -1.821 1.00 74.23 C ATOM 603 CE2 TYR A 74 12.728 4.479 -0.264 1.00 51.02 C ATOM 604 CZ TYR A 74 13.729 4.769 -1.163 1.00 61.33 C ATOM 605 OH TYR A 74 14.073 6.080 -1.411 1.00 74.12 O ATOM 0 H TYR A 74 14.225 -1.449 -1.353 1.00 75.50 H new ATOM 0 HA TYR A 74 14.450 0.545 0.822 1.00 74.24 H new ATOM 0 HB2 TYR A 74 12.354 0.195 -1.305 1.00 13.45 H new ATOM 0 HB3 TYR A 74 11.815 0.656 0.298 1.00 13.45 H new ATOM 0 HD1 TYR A 74 14.562 1.644 -2.090 1.00 15.34 H new ATOM 0 HD2 TYR A 74 11.614 2.941 0.699 1.00 40.21 H new ATOM 0 HE1 TYR A 74 15.172 3.978 -2.528 1.00 74.23 H new ATOM 0 HE2 TYR A 74 12.208 5.277 0.245 1.00 51.02 H new ATOM 0 HH TYR A 74 13.513 6.673 -0.868 1.00 74.12 H new ATOM 615 N LYS A 75 13.249 -0.832 2.492 1.00 75.34 N ATOM 616 CA LYS A 75 12.860 -1.753 3.569 1.00 41.43 C ATOM 617 C LYS A 75 11.523 -1.332 4.211 1.00 20.32 C ATOM 618 O LYS A 75 11.373 -0.189 4.641 1.00 75.14 O ATOM 619 CB LYS A 75 13.961 -1.760 4.641 1.00 43.41 C ATOM 620 CG LYS A 75 13.977 -3.005 5.522 1.00 72.01 C ATOM 621 CD LYS A 75 15.125 -2.963 6.529 1.00 73.21 C ATOM 622 CE LYS A 75 15.235 -4.261 7.322 1.00 53.44 C ATOM 623 NZ LYS A 75 13.958 -4.605 8.002 1.00 25.51 N ATOM 0 H LYS A 75 13.495 0.103 2.819 1.00 75.34 H new ATOM 0 HA LYS A 75 12.733 -2.749 3.145 1.00 41.43 H new ATOM 0 HB2 LYS A 75 14.929 -1.665 4.150 1.00 43.41 H new ATOM 0 HB3 LYS A 75 13.838 -0.882 5.276 1.00 43.41 H new ATOM 0 HG2 LYS A 75 13.029 -3.089 6.053 1.00 72.01 H new ATOM 0 HG3 LYS A 75 14.072 -3.893 4.897 1.00 72.01 H new ATOM 0 HD2 LYS A 75 16.062 -2.778 6.004 1.00 73.21 H new ATOM 0 HD3 LYS A 75 14.975 -2.130 7.216 1.00 73.21 H new ATOM 0 HE2 LYS A 75 15.520 -5.073 6.652 1.00 53.44 H new ATOM 0 HE3 LYS A 75 16.028 -4.167 8.064 1.00 53.44 H new ATOM 0 HZ1 LYS A 75 14.114 -5.404 8.649 1.00 25.51 H new ATOM 0 HZ2 LYS A 75 13.620 -3.783 8.542 1.00 25.51 H new ATOM 0 HZ3 LYS A 75 13.246 -4.869 7.291 1.00 25.51 H new ATOM 637 N LEU A 76 10.561 -2.251 4.284 1.00 51.11 N ATOM 638 CA LEU A 76 9.264 -1.958 4.915 1.00 62.22 C ATOM 639 C LEU A 76 9.425 -1.633 6.414 1.00 11.01 C ATOM 640 O LEU A 76 9.958 -2.438 7.179 1.00 72.10 O ATOM 641 CB LEU A 76 8.312 -3.151 4.752 1.00 71.14 C ATOM 642 CG LEU A 76 6.900 -2.939 5.328 1.00 14.43 C ATOM 643 CD1 LEU A 76 6.126 -1.899 4.515 1.00 72.12 C ATOM 644 CD2 LEU A 76 6.139 -4.261 5.396 1.00 22.13 C ATOM 0 H LEU A 76 10.649 -3.199 3.919 1.00 51.11 H new ATOM 0 HA LEU A 76 8.847 -1.084 4.416 1.00 62.22 H new ATOM 0 HB2 LEU A 76 8.224 -3.384 3.691 1.00 71.14 H new ATOM 0 HB3 LEU A 76 8.758 -4.021 5.234 1.00 71.14 H new ATOM 0 HG LEU A 76 7.003 -2.557 6.344 1.00 14.43 H new ATOM 0 HD11 LEU A 76 5.132 -1.769 4.943 1.00 72.12 H new ATOM 0 HD12 LEU A 76 6.659 -0.948 4.539 1.00 72.12 H new ATOM 0 HD13 LEU A 76 6.035 -2.238 3.483 1.00 72.12 H new ATOM 0 HD21 LEU A 76 5.144 -4.087 5.806 1.00 22.13 H new ATOM 0 HD22 LEU A 76 6.050 -4.682 4.394 1.00 22.13 H new ATOM 0 HD23 LEU A 76 6.679 -4.959 6.036 1.00 22.13 H new ATOM 656 N ARG A 77 8.960 -0.454 6.830 1.00 11.41 N ATOM 657 CA ARG A 77 9.046 -0.045 8.243 1.00 72.33 C ATOM 658 C ARG A 77 7.776 -0.424 9.024 1.00 74.12 C ATOM 659 O ARG A 77 7.852 -0.813 10.191 1.00 33.32 O ATOM 660 CB ARG A 77 9.309 1.465 8.348 1.00 65.34 C ATOM 661 CG ARG A 77 8.194 2.335 7.775 1.00 63.03 C ATOM 662 CD ARG A 77 8.573 3.813 7.764 1.00 62.53 C ATOM 663 NE ARG A 77 8.691 4.383 9.104 1.00 72.52 N ATOM 664 CZ ARG A 77 9.395 5.448 9.378 1.00 72.13 C ATOM 665 NH1 ARG A 77 10.107 6.022 8.457 1.00 62.22 N ATOM 666 NH2 ARG A 77 9.403 5.925 10.581 1.00 55.22 N ATOM 0 H ARG A 77 8.522 0.234 6.218 1.00 11.41 H new ATOM 0 HA ARG A 77 9.881 -0.583 8.692 1.00 72.33 H new ATOM 0 HB2 ARG A 77 9.455 1.725 9.396 1.00 65.34 H new ATOM 0 HB3 ARG A 77 10.239 1.697 7.829 1.00 65.34 H new ATOM 0 HG2 ARG A 77 7.967 2.011 6.759 1.00 63.03 H new ATOM 0 HG3 ARG A 77 7.287 2.197 8.364 1.00 63.03 H new ATOM 0 HD2 ARG A 77 9.520 3.935 7.239 1.00 62.53 H new ATOM 0 HD3 ARG A 77 7.823 4.370 7.203 1.00 62.53 H new ATOM 0 HE ARG A 77 8.196 3.923 9.868 1.00 72.52 H new ATOM 0 HH11 ARG A 77 10.119 5.641 7.511 1.00 62.22 H new ATOM 0 HH12 ARG A 77 10.654 6.854 8.679 1.00 62.22 H new ATOM 0 HH21 ARG A 77 8.860 5.469 11.314 1.00 55.22 H new ATOM 0 HH22 ARG A 77 9.953 6.757 10.796 1.00 55.22 H new ATOM 680 N GLU A 78 6.613 -0.317 8.378 1.00 54.43 N ATOM 681 CA GLU A 78 5.340 -0.679 9.017 1.00 23.41 C ATOM 682 C GLU A 78 4.212 -0.853 7.986 1.00 61.31 C ATOM 683 O GLU A 78 4.306 -0.382 6.850 1.00 71.13 O ATOM 684 CB GLU A 78 4.935 0.375 10.061 1.00 33.24 C ATOM 685 CG GLU A 78 4.605 1.747 9.478 1.00 62.35 C ATOM 686 CD GLU A 78 4.153 2.738 10.543 1.00 64.25 C ATOM 687 OE1 GLU A 78 2.985 2.660 10.978 1.00 63.44 O ATOM 688 OE2 GLU A 78 4.967 3.589 10.963 1.00 41.11 O ATOM 0 H GLU A 78 6.523 0.015 7.418 1.00 54.43 H new ATOM 0 HA GLU A 78 5.493 -1.636 9.515 1.00 23.41 H new ATOM 0 HB2 GLU A 78 4.068 0.009 10.611 1.00 33.24 H new ATOM 0 HB3 GLU A 78 5.746 0.485 10.781 1.00 33.24 H new ATOM 0 HG2 GLU A 78 5.483 2.142 8.967 1.00 62.35 H new ATOM 0 HG3 GLU A 78 3.821 1.641 8.728 1.00 62.35 H new ATOM 695 N ILE A 79 3.147 -1.535 8.408 1.00 25.05 N ATOM 696 CA ILE A 79 1.973 -1.787 7.561 1.00 23.34 C ATOM 697 C ILE A 79 0.785 -0.890 7.970 1.00 12.54 C ATOM 698 O ILE A 79 0.499 -0.737 9.159 1.00 54.25 O ATOM 699 CB ILE A 79 1.549 -3.279 7.654 1.00 14.11 C ATOM 700 CG1 ILE A 79 2.652 -4.184 7.078 1.00 42.30 C ATOM 701 CG2 ILE A 79 0.221 -3.527 6.937 1.00 0.01 C ATOM 702 CD1 ILE A 79 2.361 -5.663 7.210 1.00 52.52 C ATOM 0 H ILE A 79 3.070 -1.930 9.345 1.00 25.05 H new ATOM 0 HA ILE A 79 2.250 -1.550 6.534 1.00 23.34 H new ATOM 0 HB ILE A 79 1.407 -3.524 8.707 1.00 14.11 H new ATOM 0 HG12 ILE A 79 2.792 -3.944 6.024 1.00 42.30 H new ATOM 0 HG13 ILE A 79 3.592 -3.962 7.583 1.00 42.30 H new ATOM 0 HG21 ILE A 79 -0.047 -4.580 7.021 1.00 0.01 H new ATOM 0 HG22 ILE A 79 -0.558 -2.917 7.394 1.00 0.01 H new ATOM 0 HG23 ILE A 79 0.320 -3.261 5.885 1.00 0.01 H new ATOM 0 HD11 ILE A 79 3.184 -6.235 6.782 1.00 52.52 H new ATOM 0 HD12 ILE A 79 2.251 -5.919 8.264 1.00 52.52 H new ATOM 0 HD13 ILE A 79 1.439 -5.901 6.680 1.00 52.52 H new ATOM 714 N PRO A 80 0.087 -0.273 6.988 1.00 73.31 N ATOM 715 CA PRO A 80 -1.125 0.535 7.254 1.00 32.44 C ATOM 716 C PRO A 80 -2.263 -0.287 7.890 1.00 15.00 C ATOM 717 O PRO A 80 -2.536 -1.417 7.479 1.00 72.43 O ATOM 718 CB PRO A 80 -1.536 1.032 5.853 1.00 33.41 C ATOM 719 CG PRO A 80 -0.876 0.086 4.905 1.00 42.10 C ATOM 720 CD PRO A 80 0.424 -0.290 5.555 1.00 64.45 C ATOM 0 HA PRO A 80 -0.928 1.335 7.968 1.00 32.44 H new ATOM 0 HB2 PRO A 80 -2.619 1.022 5.732 1.00 33.41 H new ATOM 0 HB3 PRO A 80 -1.205 2.057 5.684 1.00 33.41 H new ATOM 0 HG2 PRO A 80 -1.497 -0.793 4.732 1.00 42.10 H new ATOM 0 HG3 PRO A 80 -0.709 0.555 3.935 1.00 42.10 H new ATOM 0 HD2 PRO A 80 0.769 -1.272 5.232 1.00 64.45 H new ATOM 0 HD3 PRO A 80 1.216 0.420 5.317 1.00 64.45 H new ATOM 728 N HIS A 81 -2.945 0.295 8.882 1.00 12.24 N ATOM 729 CA HIS A 81 -3.997 -0.418 9.620 1.00 25.14 C ATOM 730 C HIS A 81 -5.167 -0.835 8.705 1.00 1.51 C ATOM 731 O HIS A 81 -5.884 -1.792 8.998 1.00 21.11 O ATOM 732 CB HIS A 81 -4.518 0.437 10.788 1.00 62.55 C ATOM 733 CG HIS A 81 -5.366 1.604 10.377 1.00 53.04 C ATOM 734 ND1 HIS A 81 -4.864 2.866 10.142 1.00 75.43 N ATOM 735 CD2 HIS A 81 -6.700 1.693 10.174 1.00 45.11 C ATOM 736 CE1 HIS A 81 -5.850 3.677 9.816 1.00 40.44 C ATOM 737 NE2 HIS A 81 -6.972 2.990 9.826 1.00 1.22 N ATOM 0 H HIS A 81 -2.790 1.254 9.193 1.00 12.24 H new ATOM 0 HA HIS A 81 -3.547 -1.328 10.017 1.00 25.14 H new ATOM 0 HB2 HIS A 81 -5.098 -0.199 11.457 1.00 62.55 H new ATOM 0 HB3 HIS A 81 -3.666 0.807 11.359 1.00 62.55 H new ATOM 0 HD2 HIS A 81 -7.417 0.891 10.269 1.00 45.11 H new ATOM 0 HE1 HIS A 81 -5.754 4.727 9.581 1.00 40.44 H new ATOM 0 HE2 HIS A 81 -7.896 3.363 9.609 1.00 1.22 H new ATOM 746 N ASN A 82 -5.363 -0.105 7.605 1.00 63.22 N ATOM 747 CA ASN A 82 -6.428 -0.429 6.644 1.00 40.35 C ATOM 748 C ASN A 82 -5.888 -1.233 5.446 1.00 74.11 C ATOM 749 O ASN A 82 -6.425 -1.150 4.345 1.00 42.13 O ATOM 750 CB ASN A 82 -7.125 0.853 6.150 1.00 1.33 C ATOM 751 CG ASN A 82 -6.198 1.784 5.387 1.00 23.44 C ATOM 752 OD1 ASN A 82 -5.586 2.676 5.959 1.00 34.23 O ATOM 753 ND2 ASN A 82 -6.075 1.576 4.090 1.00 52.24 N ATOM 0 H ASN A 82 -4.804 0.711 7.355 1.00 63.22 H new ATOM 0 HA ASN A 82 -7.157 -1.050 7.165 1.00 40.35 H new ATOM 0 HB2 ASN A 82 -7.962 0.579 5.508 1.00 1.33 H new ATOM 0 HB3 ASN A 82 -7.540 1.386 7.006 1.00 1.33 H new ATOM 0 HD21 ASN A 82 -5.456 2.167 3.535 1.00 52.24 H new ATOM 0 HD22 ASN A 82 -6.599 0.824 3.642 1.00 52.24 H new ATOM 760 N ALA A 83 -4.833 -2.018 5.668 1.00 55.52 N ATOM 761 CA ALA A 83 -4.264 -2.871 4.613 1.00 74.02 C ATOM 762 C ALA A 83 -5.193 -4.046 4.256 1.00 51.12 C ATOM 763 O ALA A 83 -5.067 -4.647 3.186 1.00 1.35 O ATOM 764 CB ALA A 83 -2.892 -3.387 5.036 1.00 45.43 C ATOM 0 H ALA A 83 -4.353 -2.084 6.566 1.00 55.52 H new ATOM 0 HA ALA A 83 -4.157 -2.259 3.718 1.00 74.02 H new ATOM 0 HB1 ALA A 83 -2.481 -4.017 4.247 1.00 45.43 H new ATOM 0 HB2 ALA A 83 -2.224 -2.544 5.211 1.00 45.43 H new ATOM 0 HB3 ALA A 83 -2.989 -3.970 5.952 1.00 45.43 H new ATOM 770 N THR A 84 -6.114 -4.369 5.167 1.00 0.35 N ATOM 771 CA THR A 84 -7.082 -5.462 4.962 1.00 55.25 C ATOM 772 C THR A 84 -8.471 -5.079 5.493 1.00 5.44 C ATOM 773 O THR A 84 -8.601 -4.636 6.635 1.00 31.23 O ATOM 774 CB THR A 84 -6.641 -6.765 5.679 1.00 42.43 C ATOM 775 OG1 THR A 84 -6.524 -6.539 7.095 1.00 33.53 O ATOM 776 CG2 THR A 84 -5.311 -7.282 5.138 1.00 31.02 C ATOM 0 H THR A 84 -6.214 -3.889 6.061 1.00 0.35 H new ATOM 0 HA THR A 84 -7.123 -5.633 3.886 1.00 55.25 H new ATOM 0 HB THR A 84 -7.406 -7.518 5.487 1.00 42.43 H new ATOM 0 HG1 THR A 84 -7.175 -5.861 7.373 1.00 33.53 H new ATOM 0 HG21 THR A 84 -5.035 -8.196 5.664 1.00 31.02 H new ATOM 0 HG22 THR A 84 -5.408 -7.492 4.073 1.00 31.02 H new ATOM 0 HG23 THR A 84 -4.539 -6.528 5.290 1.00 31.02 H new ATOM 784 N GLY A 85 -9.506 -5.261 4.673 1.00 32.24 N ATOM 785 CA GLY A 85 -10.868 -4.964 5.114 1.00 32.41 C ATOM 786 C GLY A 85 -11.906 -5.077 4.001 1.00 2.33 C ATOM 787 O GLY A 85 -11.642 -5.650 2.942 1.00 34.23 O ATOM 0 H GLY A 85 -9.430 -5.607 3.716 1.00 32.24 H new ATOM 0 HA2 GLY A 85 -11.137 -5.645 5.921 1.00 32.41 H new ATOM 0 HA3 GLY A 85 -10.896 -3.955 5.526 1.00 32.41 H new ATOM 791 N ASN A 86 -13.099 -4.534 4.251 1.00 71.23 N ATOM 792 CA ASN A 86 -14.193 -4.544 3.265 1.00 24.12 C ATOM 793 C ASN A 86 -14.270 -3.207 2.514 1.00 30.30 C ATOM 794 O ASN A 86 -14.135 -2.141 3.123 1.00 41.32 O ATOM 795 CB ASN A 86 -15.544 -4.781 3.962 1.00 52.04 C ATOM 796 CG ASN A 86 -15.514 -5.904 4.985 1.00 54.21 C ATOM 797 OD1 ASN A 86 -14.725 -6.830 4.893 1.00 14.21 O ATOM 798 ND2 ASN A 86 -16.391 -5.834 5.966 1.00 0.04 N ATOM 0 H ASN A 86 -13.338 -4.078 5.132 1.00 71.23 H new ATOM 0 HA ASN A 86 -13.987 -5.349 2.560 1.00 24.12 H new ATOM 0 HB2 ASN A 86 -15.855 -3.860 4.455 1.00 52.04 H new ATOM 0 HB3 ASN A 86 -16.297 -5.008 3.208 1.00 52.04 H new ATOM 0 HD21 ASN A 86 -16.423 -6.567 6.675 1.00 0.04 H new ATOM 0 HD22 ASN A 86 -17.038 -5.047 6.016 1.00 0.04 H new ATOM 805 N ILE A 87 -14.493 -3.248 1.198 1.00 72.24 N ATOM 806 CA ILE A 87 -14.750 -2.014 0.449 1.00 4.31 C ATOM 807 C ILE A 87 -16.095 -1.418 0.882 1.00 15.41 C ATOM 808 O ILE A 87 -17.156 -1.793 0.376 1.00 24.12 O ATOM 809 CB ILE A 87 -14.758 -2.228 -1.090 1.00 61.33 C ATOM 810 CG1 ILE A 87 -13.398 -2.755 -1.574 1.00 50.03 C ATOM 811 CG2 ILE A 87 -15.109 -0.922 -1.808 1.00 24.51 C ATOM 812 CD1 ILE A 87 -13.286 -2.870 -3.083 1.00 2.32 C ATOM 0 H ILE A 87 -14.501 -4.101 0.639 1.00 72.24 H new ATOM 0 HA ILE A 87 -13.932 -1.331 0.677 1.00 4.31 H new ATOM 0 HB ILE A 87 -15.518 -2.973 -1.327 1.00 61.33 H new ATOM 0 HG12 ILE A 87 -12.612 -2.093 -1.210 1.00 50.03 H new ATOM 0 HG13 ILE A 87 -13.220 -3.735 -1.130 1.00 50.03 H new ATOM 0 HG21 ILE A 87 -15.111 -1.088 -2.885 1.00 24.51 H new ATOM 0 HG22 ILE A 87 -16.097 -0.587 -1.491 1.00 24.51 H new ATOM 0 HG23 ILE A 87 -14.370 -0.160 -1.559 1.00 24.51 H new ATOM 0 HD11 ILE A 87 -12.298 -3.248 -3.347 1.00 2.32 H new ATOM 0 HD12 ILE A 87 -14.048 -3.556 -3.453 1.00 2.32 H new ATOM 0 HD13 ILE A 87 -13.431 -1.889 -3.534 1.00 2.32 H new ATOM 824 N THR A 88 -16.037 -0.506 1.839 1.00 33.10 N ATOM 825 CA THR A 88 -17.240 0.121 2.399 1.00 12.32 C ATOM 826 C THR A 88 -17.380 1.575 1.928 1.00 5.03 C ATOM 827 O THR A 88 -18.374 2.245 2.221 1.00 31.31 O ATOM 828 CB THR A 88 -17.202 0.084 3.945 1.00 32.03 C ATOM 829 OG1 THR A 88 -16.078 0.842 4.425 1.00 3.42 O ATOM 830 CG2 THR A 88 -17.097 -1.357 4.455 1.00 73.14 C ATOM 0 H THR A 88 -15.165 -0.176 2.252 1.00 33.10 H new ATOM 0 HA THR A 88 -18.100 -0.446 2.044 1.00 12.32 H new ATOM 0 HB THR A 88 -18.128 0.521 4.318 1.00 32.03 H new ATOM 0 HG1 THR A 88 -16.060 0.816 5.405 1.00 3.42 H new ATOM 0 HG21 THR A 88 -17.072 -1.356 5.545 1.00 73.14 H new ATOM 0 HG22 THR A 88 -17.960 -1.928 4.112 1.00 73.14 H new ATOM 0 HG23 THR A 88 -16.184 -1.813 4.071 1.00 73.14 H new ATOM 838 N ASP A 89 -16.380 2.044 1.184 1.00 41.33 N ATOM 839 CA ASP A 89 -16.357 3.409 0.656 1.00 42.14 C ATOM 840 C ASP A 89 -15.565 3.443 -0.667 1.00 4.42 C ATOM 841 O ASP A 89 -14.828 2.505 -0.974 1.00 13.41 O ATOM 842 CB ASP A 89 -15.727 4.352 1.692 1.00 60.50 C ATOM 843 CG ASP A 89 -16.130 5.797 1.478 1.00 1.31 C ATOM 844 OD1 ASP A 89 -15.460 6.503 0.704 1.00 52.54 O ATOM 845 OD2 ASP A 89 -17.134 6.233 2.079 1.00 42.14 O ATOM 0 H ASP A 89 -15.563 1.490 0.930 1.00 41.33 H new ATOM 0 HA ASP A 89 -17.376 3.742 0.457 1.00 42.14 H new ATOM 0 HB2 ASP A 89 -16.025 4.039 2.693 1.00 60.50 H new ATOM 0 HB3 ASP A 89 -14.641 4.269 1.642 1.00 60.50 H new ATOM 850 N THR A 90 -15.709 4.513 -1.450 1.00 70.12 N ATOM 851 CA THR A 90 -15.026 4.602 -2.757 1.00 41.45 C ATOM 852 C THR A 90 -13.724 5.405 -2.691 1.00 50.25 C ATOM 853 O THR A 90 -13.670 6.497 -2.123 1.00 32.44 O ATOM 854 CB THR A 90 -15.928 5.213 -3.856 1.00 4.53 C ATOM 855 OG1 THR A 90 -15.151 5.483 -5.035 1.00 2.11 O ATOM 856 CG2 THR A 90 -16.608 6.496 -3.383 1.00 63.22 C ATOM 0 H THR A 90 -16.282 5.323 -1.214 1.00 70.12 H new ATOM 0 HA THR A 90 -14.792 3.570 -3.018 1.00 41.45 H new ATOM 0 HB THR A 90 -16.707 4.486 -4.085 1.00 4.53 H new ATOM 0 HG1 THR A 90 -15.729 5.868 -5.727 1.00 2.11 H new ATOM 0 HG21 THR A 90 -17.232 6.893 -4.183 1.00 63.22 H new ATOM 0 HG22 THR A 90 -17.228 6.280 -2.513 1.00 63.22 H new ATOM 0 HG23 THR A 90 -15.850 7.232 -3.115 1.00 63.22 H new ATOM 864 N GLY A 91 -12.681 4.861 -3.303 1.00 24.31 N ATOM 865 CA GLY A 91 -11.384 5.527 -3.323 1.00 3.51 C ATOM 866 C GLY A 91 -10.557 5.304 -2.057 1.00 73.43 C ATOM 867 O GLY A 91 -9.853 6.208 -1.599 1.00 42.42 O ATOM 0 H GLY A 91 -12.706 3.965 -3.790 1.00 24.31 H new ATOM 0 HA2 GLY A 91 -10.817 5.172 -4.184 1.00 3.51 H new ATOM 0 HA3 GLY A 91 -11.538 6.597 -3.462 1.00 3.51 H new ATOM 871 N ILE A 92 -10.639 4.101 -1.487 1.00 44.31 N ATOM 872 CA ILE A 92 -9.819 3.740 -0.320 1.00 32.11 C ATOM 873 C ILE A 92 -8.361 3.510 -0.738 1.00 20.51 C ATOM 874 O ILE A 92 -8.099 2.885 -1.764 1.00 14.34 O ATOM 875 CB ILE A 92 -10.351 2.459 0.377 1.00 24.02 C ATOM 876 CG1 ILE A 92 -11.806 2.659 0.833 1.00 4.31 C ATOM 877 CG2 ILE A 92 -9.457 2.077 1.564 1.00 11.24 C ATOM 878 CD1 ILE A 92 -12.431 1.424 1.452 1.00 43.30 C ATOM 0 H ILE A 92 -11.261 3.360 -1.810 1.00 44.31 H new ATOM 0 HA ILE A 92 -9.876 4.571 0.383 1.00 32.11 H new ATOM 0 HB ILE A 92 -10.327 1.641 -0.343 1.00 24.02 H new ATOM 0 HG12 ILE A 92 -11.841 3.473 1.557 1.00 4.31 H new ATOM 0 HG13 ILE A 92 -12.406 2.967 -0.023 1.00 4.31 H new ATOM 0 HG21 ILE A 92 -9.847 1.177 2.039 1.00 11.24 H new ATOM 0 HG22 ILE A 92 -8.443 1.890 1.210 1.00 11.24 H new ATOM 0 HG23 ILE A 92 -9.445 2.892 2.287 1.00 11.24 H new ATOM 0 HD11 ILE A 92 -13.457 1.645 1.748 1.00 43.30 H new ATOM 0 HD12 ILE A 92 -12.430 0.612 0.725 1.00 43.30 H new ATOM 0 HD13 ILE A 92 -11.856 1.126 2.329 1.00 43.30 H new ATOM 890 N ILE A 93 -7.410 4.014 0.053 1.00 65.21 N ATOM 891 CA ILE A 93 -5.989 3.853 -0.277 1.00 31.20 C ATOM 892 C ILE A 93 -5.205 3.113 0.825 1.00 41.54 C ATOM 893 O ILE A 93 -5.139 3.555 1.975 1.00 51.23 O ATOM 894 CB ILE A 93 -5.307 5.218 -0.564 1.00 3.11 C ATOM 895 CG1 ILE A 93 -6.058 5.969 -1.681 1.00 74.33 C ATOM 896 CG2 ILE A 93 -3.838 5.013 -0.947 1.00 73.13 C ATOM 897 CD1 ILE A 93 -5.374 7.244 -2.137 1.00 73.44 C ATOM 0 H ILE A 93 -7.592 4.530 0.914 1.00 65.21 H new ATOM 0 HA ILE A 93 -5.965 3.244 -1.181 1.00 31.20 H new ATOM 0 HB ILE A 93 -5.344 5.822 0.343 1.00 3.11 H new ATOM 0 HG12 ILE A 93 -6.173 5.305 -2.537 1.00 74.33 H new ATOM 0 HG13 ILE A 93 -7.061 6.213 -1.330 1.00 74.33 H new ATOM 0 HG21 ILE A 93 -3.375 5.980 -1.145 1.00 73.13 H new ATOM 0 HG22 ILE A 93 -3.314 4.521 -0.128 1.00 73.13 H new ATOM 0 HG23 ILE A 93 -3.778 4.392 -1.841 1.00 73.13 H new ATOM 0 HD11 ILE A 93 -5.965 7.713 -2.924 1.00 73.44 H new ATOM 0 HD12 ILE A 93 -5.283 7.930 -1.294 1.00 73.44 H new ATOM 0 HD13 ILE A 93 -4.382 7.007 -2.521 1.00 73.44 H new ATOM 909 N VAL A 94 -4.629 1.969 0.457 1.00 22.40 N ATOM 910 CA VAL A 94 -3.701 1.235 1.321 1.00 54.42 C ATOM 911 C VAL A 94 -2.260 1.693 1.047 1.00 74.42 C ATOM 912 O VAL A 94 -1.713 1.438 -0.022 1.00 73.24 O ATOM 913 CB VAL A 94 -3.810 -0.291 1.084 1.00 75.00 C ATOM 914 CG1 VAL A 94 -2.818 -1.053 1.955 1.00 24.44 C ATOM 915 CG2 VAL A 94 -5.236 -0.775 1.333 1.00 65.43 C ATOM 0 H VAL A 94 -4.791 1.524 -0.447 1.00 22.40 H new ATOM 0 HA VAL A 94 -3.964 1.445 2.358 1.00 54.42 H new ATOM 0 HB VAL A 94 -3.560 -0.489 0.042 1.00 75.00 H new ATOM 0 HG11 VAL A 94 -2.916 -2.122 1.768 1.00 24.44 H new ATOM 0 HG12 VAL A 94 -1.804 -0.734 1.715 1.00 24.44 H new ATOM 0 HG13 VAL A 94 -3.024 -0.848 3.006 1.00 24.44 H new ATOM 0 HG21 VAL A 94 -5.291 -1.850 1.161 1.00 65.43 H new ATOM 0 HG22 VAL A 94 -5.519 -0.558 2.363 1.00 65.43 H new ATOM 0 HG23 VAL A 94 -5.918 -0.264 0.653 1.00 65.43 H new ATOM 925 N ARG A 95 -1.646 2.367 2.011 1.00 3.13 N ATOM 926 CA ARG A 95 -0.351 3.024 1.779 1.00 10.33 C ATOM 927 C ARG A 95 0.778 2.407 2.628 1.00 64.31 C ATOM 928 O ARG A 95 0.847 2.625 3.836 1.00 12.42 O ATOM 929 CB ARG A 95 -0.489 4.530 2.073 1.00 23.50 C ATOM 930 CG ARG A 95 0.353 5.428 1.171 1.00 54.23 C ATOM 931 CD ARG A 95 0.054 6.902 1.420 1.00 24.41 C ATOM 932 NE ARG A 95 0.657 7.773 0.415 1.00 0.23 N ATOM 933 CZ ARG A 95 0.519 9.070 0.396 1.00 63.21 C ATOM 934 NH1 ARG A 95 -0.187 9.676 1.300 1.00 33.41 N ATOM 935 NH2 ARG A 95 1.085 9.763 -0.528 1.00 11.34 N ATOM 0 H ARG A 95 -2.014 2.477 2.956 1.00 3.13 H new ATOM 0 HA ARG A 95 -0.075 2.873 0.735 1.00 10.33 H new ATOM 0 HB2 ARG A 95 -1.537 4.813 1.971 1.00 23.50 H new ATOM 0 HB3 ARG A 95 -0.209 4.712 3.110 1.00 23.50 H new ATOM 0 HG2 ARG A 95 1.411 5.235 1.348 1.00 54.23 H new ATOM 0 HG3 ARG A 95 0.155 5.186 0.127 1.00 54.23 H new ATOM 0 HD2 ARG A 95 -1.025 7.054 1.427 1.00 24.41 H new ATOM 0 HD3 ARG A 95 0.422 7.182 2.407 1.00 24.41 H new ATOM 0 HE ARG A 95 1.221 7.341 -0.317 1.00 0.23 H new ATOM 0 HH11 ARG A 95 -0.642 9.138 2.037 1.00 33.41 H new ATOM 0 HH12 ARG A 95 -0.287 10.691 1.274 1.00 33.41 H new ATOM 0 HH21 ARG A 95 1.641 9.298 -1.246 1.00 11.34 H new ATOM 0 HH22 ARG A 95 0.977 10.777 -0.543 1.00 11.34 H new ATOM 949 N TYR A 96 1.652 1.629 1.987 1.00 61.34 N ATOM 950 CA TYR A 96 2.814 1.028 2.660 1.00 13.05 C ATOM 951 C TYR A 96 4.016 1.984 2.661 1.00 65.41 C ATOM 952 O TYR A 96 4.321 2.610 1.645 1.00 13.43 O ATOM 953 CB TYR A 96 3.200 -0.294 1.977 1.00 64.13 C ATOM 954 CG TYR A 96 2.204 -1.417 2.201 1.00 3.44 C ATOM 955 CD1 TYR A 96 1.107 -1.584 1.363 1.00 22.21 C ATOM 956 CD2 TYR A 96 2.362 -2.311 3.256 1.00 42.44 C ATOM 957 CE1 TYR A 96 0.202 -2.607 1.570 1.00 32.32 C ATOM 958 CE2 TYR A 96 1.461 -3.337 3.467 1.00 55.23 C ATOM 959 CZ TYR A 96 0.383 -3.480 2.622 1.00 21.54 C ATOM 960 OH TYR A 96 -0.516 -4.502 2.826 1.00 24.23 O ATOM 0 H TYR A 96 1.580 1.397 0.996 1.00 61.34 H new ATOM 0 HA TYR A 96 2.534 0.832 3.695 1.00 13.05 H new ATOM 0 HB2 TYR A 96 3.303 -0.121 0.906 1.00 64.13 H new ATOM 0 HB3 TYR A 96 4.177 -0.609 2.344 1.00 64.13 H new ATOM 0 HD1 TYR A 96 0.960 -0.903 0.537 1.00 22.21 H new ATOM 0 HD2 TYR A 96 3.205 -2.201 3.922 1.00 42.44 H new ATOM 0 HE1 TYR A 96 -0.645 -2.723 0.910 1.00 32.32 H new ATOM 0 HE2 TYR A 96 1.601 -4.023 4.290 1.00 55.23 H new ATOM 0 HH TYR A 96 -0.243 -5.026 3.608 1.00 24.23 H new ATOM 970 N ILE A 97 4.701 2.085 3.802 1.00 64.41 N ATOM 971 CA ILE A 97 5.843 2.999 3.949 1.00 34.50 C ATOM 972 C ILE A 97 7.173 2.224 4.001 1.00 71.34 C ATOM 973 O ILE A 97 7.319 1.273 4.778 1.00 72.12 O ATOM 974 CB ILE A 97 5.720 3.852 5.239 1.00 33.14 C ATOM 975 CG1 ILE A 97 4.283 4.370 5.427 1.00 65.01 C ATOM 976 CG2 ILE A 97 6.704 5.025 5.191 1.00 62.32 C ATOM 977 CD1 ILE A 97 3.875 5.426 4.424 1.00 74.30 C ATOM 0 H ILE A 97 4.487 1.545 4.641 1.00 64.41 H new ATOM 0 HA ILE A 97 5.835 3.654 3.078 1.00 34.50 H new ATOM 0 HB ILE A 97 5.964 3.217 6.091 1.00 33.14 H new ATOM 0 HG12 ILE A 97 3.592 3.530 5.356 1.00 65.01 H new ATOM 0 HG13 ILE A 97 4.184 4.780 6.432 1.00 65.01 H new ATOM 0 HG21 ILE A 97 6.609 5.617 6.101 1.00 62.32 H new ATOM 0 HG22 ILE A 97 7.722 4.643 5.111 1.00 62.32 H new ATOM 0 HG23 ILE A 97 6.482 5.651 4.327 1.00 62.32 H new ATOM 0 HD11 ILE A 97 2.850 5.740 4.623 1.00 74.30 H new ATOM 0 HD12 ILE A 97 4.541 6.285 4.509 1.00 74.30 H new ATOM 0 HD13 ILE A 97 3.940 5.015 3.416 1.00 74.30 H new ATOM 989 N TYR A 98 8.147 2.640 3.193 1.00 2.24 N ATOM 990 CA TYR A 98 9.458 1.969 3.141 1.00 63.02 C ATOM 991 C TYR A 98 10.615 2.937 3.420 1.00 52.20 C ATOM 992 O TYR A 98 10.662 4.041 2.880 1.00 43.13 O ATOM 993 CB TYR A 98 9.674 1.314 1.767 1.00 2.31 C ATOM 994 CG TYR A 98 8.613 0.303 1.378 1.00 55.22 C ATOM 995 CD1 TYR A 98 7.406 0.711 0.816 1.00 34.50 C ATOM 996 CD2 TYR A 98 8.816 -1.060 1.571 1.00 42.32 C ATOM 997 CE1 TYR A 98 6.440 -0.206 0.457 1.00 14.13 C ATOM 998 CE2 TYR A 98 7.852 -1.984 1.212 1.00 64.51 C ATOM 999 CZ TYR A 98 6.666 -1.550 0.659 1.00 64.11 C ATOM 1000 OH TYR A 98 5.704 -2.462 0.292 1.00 74.53 O ATOM 0 H TYR A 98 8.059 3.438 2.563 1.00 2.24 H new ATOM 0 HA TYR A 98 9.452 1.208 3.921 1.00 63.02 H new ATOM 0 HB2 TYR A 98 9.709 2.095 1.008 1.00 2.31 H new ATOM 0 HB3 TYR A 98 10.646 0.821 1.762 1.00 2.31 H new ATOM 0 HD1 TYR A 98 7.223 1.764 0.658 1.00 34.50 H new ATOM 0 HD2 TYR A 98 9.742 -1.402 2.009 1.00 42.32 H new ATOM 0 HE1 TYR A 98 5.511 0.128 0.020 1.00 14.13 H new ATOM 0 HE2 TYR A 98 8.027 -3.039 1.364 1.00 64.51 H new ATOM 0 HH TYR A 98 4.877 -2.281 0.785 1.00 74.53 H new ATOM 1010 N ASP A 99 11.549 2.501 4.261 1.00 73.23 N ATOM 1011 CA ASP A 99 12.786 3.239 4.523 1.00 13.14 C ATOM 1012 C ASP A 99 13.920 2.720 3.622 1.00 50.34 C ATOM 1013 O ASP A 99 14.175 1.518 3.571 1.00 12.40 O ATOM 1014 CB ASP A 99 13.198 3.081 5.991 1.00 40.33 C ATOM 1015 CG ASP A 99 12.254 3.759 6.970 1.00 64.13 C ATOM 1016 OD1 ASP A 99 11.529 4.694 6.573 1.00 43.25 O ATOM 1017 OD2 ASP A 99 12.245 3.353 8.154 1.00 63.32 O ATOM 0 H ASP A 99 11.472 1.627 4.781 1.00 73.23 H new ATOM 0 HA ASP A 99 12.607 4.292 4.308 1.00 13.14 H new ATOM 0 HB2 ASP A 99 13.254 2.019 6.231 1.00 40.33 H new ATOM 0 HB3 ASP A 99 14.199 3.491 6.124 1.00 40.33 H new ATOM 1022 N LYS A 100 14.604 3.623 2.924 1.00 62.44 N ATOM 1023 CA LYS A 100 15.695 3.237 2.015 1.00 24.24 C ATOM 1024 C LYS A 100 16.804 2.454 2.741 1.00 73.23 C ATOM 1025 O LYS A 100 17.318 2.890 3.775 1.00 22.45 O ATOM 1026 CB LYS A 100 16.303 4.477 1.346 1.00 21.34 C ATOM 1027 CG LYS A 100 17.400 4.147 0.335 1.00 61.21 C ATOM 1028 CD LYS A 100 18.076 5.405 -0.198 1.00 32.55 C ATOM 1029 CE LYS A 100 19.344 5.077 -0.977 1.00 32.31 C ATOM 1030 NZ LYS A 100 20.102 6.306 -1.332 1.00 73.12 N ATOM 0 H LYS A 100 14.427 4.627 2.966 1.00 62.44 H new ATOM 0 HA LYS A 100 15.260 2.585 1.257 1.00 24.24 H new ATOM 0 HB2 LYS A 100 15.512 5.034 0.843 1.00 21.34 H new ATOM 0 HB3 LYS A 100 16.714 5.131 2.115 1.00 21.34 H new ATOM 0 HG2 LYS A 100 18.145 3.505 0.804 1.00 61.21 H new ATOM 0 HG3 LYS A 100 16.972 3.585 -0.495 1.00 61.21 H new ATOM 0 HD2 LYS A 100 17.383 5.945 -0.842 1.00 32.55 H new ATOM 0 HD3 LYS A 100 18.320 6.067 0.633 1.00 32.55 H new ATOM 0 HE2 LYS A 100 19.977 4.418 -0.383 1.00 32.31 H new ATOM 0 HE3 LYS A 100 19.083 4.534 -1.886 1.00 32.31 H new ATOM 0 HZ1 LYS A 100 20.958 6.045 -1.861 1.00 73.12 H new ATOM 0 HZ2 LYS A 100 19.506 6.924 -1.920 1.00 73.12 H new ATOM 0 HZ3 LYS A 100 20.372 6.810 -0.463 1.00 73.12 H new ATOM 1044 N ILE A 101 17.162 1.300 2.187 1.00 52.44 N ATOM 1045 CA ILE A 101 18.261 0.489 2.716 1.00 64.11 C ATOM 1046 C ILE A 101 19.618 1.116 2.352 1.00 25.14 C ATOM 1047 O ILE A 101 19.911 1.346 1.178 1.00 63.52 O ATOM 1048 CB ILE A 101 18.207 -0.961 2.167 1.00 45.01 C ATOM 1049 CG1 ILE A 101 16.811 -1.568 2.383 1.00 34.45 C ATOM 1050 CG2 ILE A 101 19.273 -1.828 2.838 1.00 52.43 C ATOM 1051 CD1 ILE A 101 16.654 -2.965 1.815 1.00 70.55 C ATOM 0 H ILE A 101 16.706 0.901 1.367 1.00 52.44 H new ATOM 0 HA ILE A 101 18.151 0.459 3.800 1.00 64.11 H new ATOM 0 HB ILE A 101 18.409 -0.930 1.096 1.00 45.01 H new ATOM 0 HG12 ILE A 101 16.599 -1.595 3.452 1.00 34.45 H new ATOM 0 HG13 ILE A 101 16.067 -0.915 1.927 1.00 34.45 H new ATOM 0 HG21 ILE A 101 19.220 -2.842 2.441 1.00 52.43 H new ATOM 0 HG22 ILE A 101 20.260 -1.411 2.638 1.00 52.43 H new ATOM 0 HG23 ILE A 101 19.099 -1.850 3.914 1.00 52.43 H new ATOM 0 HD11 ILE A 101 15.643 -3.324 2.007 1.00 70.55 H new ATOM 0 HD12 ILE A 101 16.833 -2.943 0.740 1.00 70.55 H new ATOM 0 HD13 ILE A 101 17.373 -3.633 2.289 1.00 70.55 H new