USER MOD reduce.3.24.130724 H: found=0, std=0, add=639, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 650 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 43 ASN : amide:sc= -0.171 K(o=-0.18,f=-0.87) USER MOD Set 1.2: A 47 GLN : amide:sc=-0.00471 X(o=-0.18,f=-0.67) USER MOD Single : A 13 LYS NZ :NH3+ 142:sc=-0.00303 (180deg=-0.0478) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.142) USER MOD Single : A 31 ASN : amide:sc= -2.12 K(o=-2.1,f=-0.67) USER MOD Single : A 32 THR OG1 : rot 49:sc= 0.826 USER MOD Single : A 37 GLN : amide:sc= -0.229 K(o=-0.23,f=-1.9!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -134:sc= -0.894 (180deg=-2.74!) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-0.00082) USER MOD Single : A 57 SER OG : rot -59:sc= 1.16 USER MOD Single : A 72 SER OG : rot 180:sc= 0.0144 USER MOD Single : A 75 GLN : amide:sc= -0.183 X(o=-0.18,f=-0.022) USER MOD Single : A 76 MET CE :methyl 177:sc= -0.618 (180deg=-0.655) USER MOD Single : A 77 GLN : amide:sc= 0.481 K(o=0.48,f=-0.98) USER MOD Single : A 78 GLN : amide:sc= -0.46 K(o=-0.46,f=-3!) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 MET CE :methyl -158:sc= 0 (180deg=-0.379) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 THR OG1 : rot 174:sc= 1.39 USER MOD Single : A 85 GLN : amide:sc= -0.0525 K(o=-0.053,f=-1.5!) USER MOD Single : A 86 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 89 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 96 N ALA A 10 2.216 20.648 -4.411 1.00 2.15 N ATOM 97 CA ALA A 10 1.304 19.621 -4.898 1.00 44.32 C ATOM 98 C ALA A 10 1.663 18.254 -4.330 1.00 74.33 C ATOM 99 O ALA A 10 0.863 17.319 -4.383 1.00 42.43 O ATOM 100 CB ALA A 10 1.316 19.583 -6.419 1.00 41.34 C ATOM 0 HA ALA A 10 0.299 19.873 -4.560 1.00 44.32 H new ATOM 0 HB1 ALA A 10 0.630 18.811 -6.769 1.00 41.34 H new ATOM 0 HB2 ALA A 10 1.003 20.551 -6.810 1.00 41.34 H new ATOM 0 HB3 ALA A 10 2.324 19.359 -6.769 1.00 41.34 H new ATOM 106 N GLU A 11 2.872 18.142 -3.787 1.00 64.44 N ATOM 107 CA GLU A 11 3.337 16.885 -3.211 1.00 12.40 C ATOM 108 C GLU A 11 2.594 16.574 -1.914 1.00 0.04 C ATOM 109 O GLU A 11 2.116 15.458 -1.714 1.00 11.22 O ATOM 110 CB GLU A 11 4.843 16.946 -2.946 1.00 65.45 C ATOM 111 CG GLU A 11 5.688 16.755 -4.196 1.00 62.31 C ATOM 112 CD GLU A 11 6.091 18.070 -4.835 1.00 43.44 C ATOM 113 OE1 GLU A 11 6.913 18.792 -4.234 1.00 22.00 O ATOM 114 OE2 GLU A 11 5.581 18.377 -5.933 1.00 33.22 O ATOM 0 H GLU A 11 3.546 18.906 -3.734 1.00 64.44 H new ATOM 0 HA GLU A 11 3.133 16.089 -3.927 1.00 12.40 H new ATOM 0 HB2 GLU A 11 5.086 17.909 -2.497 1.00 65.45 H new ATOM 0 HB3 GLU A 11 5.107 16.179 -2.218 1.00 65.45 H new ATOM 0 HG2 GLU A 11 6.584 16.190 -3.941 1.00 62.31 H new ATOM 0 HG3 GLU A 11 5.131 16.160 -4.919 1.00 62.31 H new ATOM 122 N ILE A 12 2.503 17.569 -1.039 1.00 51.43 N ATOM 123 CA ILE A 12 1.819 17.403 0.238 1.00 14.33 C ATOM 124 C ILE A 12 0.340 17.096 0.033 1.00 24.31 C ATOM 125 O ILE A 12 -0.132 16.006 0.357 1.00 72.30 O ATOM 126 CB ILE A 12 1.956 18.659 1.118 1.00 11.52 C ATOM 127 CG1 ILE A 12 3.346 18.714 1.754 1.00 44.21 C ATOM 128 CG2 ILE A 12 0.876 18.675 2.191 1.00 75.43 C ATOM 129 CD1 ILE A 12 3.570 19.940 2.613 1.00 72.41 C ATOM 0 H ILE A 12 2.894 18.499 -1.190 1.00 51.43 H new ATOM 0 HA ILE A 12 2.295 16.563 0.744 1.00 14.33 H new ATOM 0 HB ILE A 12 1.830 19.540 0.489 1.00 11.52 H new ATOM 0 HG12 ILE A 12 3.494 17.822 2.363 1.00 44.21 H new ATOM 0 HG13 ILE A 12 4.099 18.690 0.966 1.00 44.21 H new ATOM 0 HG21 ILE A 12 0.986 19.569 2.805 1.00 75.43 H new ATOM 0 HG22 ILE A 12 -0.106 18.678 1.719 1.00 75.43 H new ATOM 0 HG23 ILE A 12 0.974 17.789 2.819 1.00 75.43 H new ATOM 0 HD11 ILE A 12 4.576 19.912 3.031 1.00 72.41 H new ATOM 0 HD12 ILE A 12 3.455 20.837 2.004 1.00 72.41 H new ATOM 0 HD13 ILE A 12 2.841 19.955 3.423 1.00 72.41 H new ATOM 141 N LYS A 13 -0.390 18.066 -0.508 1.00 20.24 N ATOM 142 CA LYS A 13 -1.816 17.902 -0.760 1.00 50.03 C ATOM 143 C LYS A 13 -2.121 16.493 -1.259 1.00 52.15 C ATOM 144 O LYS A 13 -3.216 15.972 -1.042 1.00 33.54 O ATOM 145 CB LYS A 13 -2.296 18.931 -1.786 1.00 1.23 C ATOM 146 CG LYS A 13 -1.717 18.722 -3.174 1.00 21.41 C ATOM 147 CD LYS A 13 -2.294 19.711 -4.173 1.00 31.10 C ATOM 148 CE LYS A 13 -1.738 21.110 -3.956 1.00 64.22 C ATOM 149 NZ LYS A 13 -1.439 21.794 -5.245 1.00 60.14 N ATOM 0 H LYS A 13 -0.016 18.975 -0.780 1.00 20.24 H new ATOM 0 HA LYS A 13 -2.346 18.060 0.179 1.00 50.03 H new ATOM 0 HB2 LYS A 13 -3.384 18.892 -1.846 1.00 1.23 H new ATOM 0 HB3 LYS A 13 -2.031 19.929 -1.438 1.00 1.23 H new ATOM 0 HG2 LYS A 13 -0.633 18.831 -3.137 1.00 21.41 H new ATOM 0 HG3 LYS A 13 -1.924 17.705 -3.506 1.00 21.41 H new ATOM 0 HD2 LYS A 13 -2.066 19.381 -5.187 1.00 31.10 H new ATOM 0 HD3 LYS A 13 -3.380 19.731 -4.081 1.00 31.10 H new ATOM 0 HE2 LYS A 13 -2.456 21.702 -3.389 1.00 64.22 H new ATOM 0 HE3 LYS A 13 -0.829 21.051 -3.357 1.00 64.22 H new ATOM 0 HZ1 LYS A 13 -1.687 22.801 -5.169 1.00 60.14 H new ATOM 0 HZ2 LYS A 13 -0.425 21.703 -5.460 1.00 60.14 H new ATOM 0 HZ3 LYS A 13 -1.995 21.357 -6.007 1.00 60.14 H new ATOM 163 N ILE A 14 -1.147 15.881 -1.924 1.00 43.12 N ATOM 164 CA ILE A 14 -1.312 14.532 -2.450 1.00 74.23 C ATOM 165 C ILE A 14 -1.151 13.489 -1.349 1.00 61.00 C ATOM 166 O ILE A 14 -1.938 12.547 -1.252 1.00 33.43 O ATOM 167 CB ILE A 14 -0.300 14.237 -3.573 1.00 73.12 C ATOM 168 CG1 ILE A 14 -0.670 15.011 -4.839 1.00 3.31 C ATOM 169 CG2 ILE A 14 -0.244 12.743 -3.857 1.00 3.54 C ATOM 170 CD1 ILE A 14 0.438 15.055 -5.868 1.00 53.35 C ATOM 0 H ILE A 14 -0.235 16.298 -2.111 1.00 43.12 H new ATOM 0 HA ILE A 14 -2.321 14.474 -2.858 1.00 74.23 H new ATOM 0 HB ILE A 14 0.688 14.562 -3.246 1.00 73.12 H new ATOM 0 HG12 ILE A 14 -1.553 14.556 -5.288 1.00 3.31 H new ATOM 0 HG13 ILE A 14 -0.941 16.031 -4.565 1.00 3.31 H new ATOM 0 HG21 ILE A 14 0.476 12.551 -4.653 1.00 3.54 H new ATOM 0 HG22 ILE A 14 0.062 12.212 -2.955 1.00 3.54 H new ATOM 0 HG23 ILE A 14 -1.229 12.394 -4.167 1.00 3.54 H new ATOM 0 HD11 ILE A 14 0.104 15.620 -6.738 1.00 53.35 H new ATOM 0 HD12 ILE A 14 1.316 15.537 -5.437 1.00 53.35 H new ATOM 0 HD13 ILE A 14 0.694 14.040 -6.171 1.00 53.35 H new ATOM 182 N ILE A 15 -0.127 13.666 -0.519 1.00 45.02 N ATOM 183 CA ILE A 15 0.135 12.742 0.576 1.00 3.03 C ATOM 184 C ILE A 15 -1.065 12.642 1.511 1.00 64.41 C ATOM 185 O ILE A 15 -1.302 11.602 2.124 1.00 63.51 O ATOM 186 CB ILE A 15 1.370 13.172 1.390 1.00 62.22 C ATOM 187 CG1 ILE A 15 2.622 13.142 0.512 1.00 50.51 C ATOM 188 CG2 ILE A 15 1.546 12.269 2.602 1.00 74.12 C ATOM 189 CD1 ILE A 15 3.777 13.939 1.079 1.00 21.43 C ATOM 0 H ILE A 15 0.533 14.441 -0.585 1.00 45.02 H new ATOM 0 HA ILE A 15 0.325 11.767 0.128 1.00 3.03 H new ATOM 0 HB ILE A 15 1.218 14.193 1.740 1.00 62.22 H new ATOM 0 HG12 ILE A 15 2.937 12.107 0.377 1.00 50.51 H new ATOM 0 HG13 ILE A 15 2.373 13.531 -0.475 1.00 50.51 H new ATOM 0 HG21 ILE A 15 2.423 12.585 3.167 1.00 74.12 H new ATOM 0 HG22 ILE A 15 0.662 12.335 3.236 1.00 74.12 H new ATOM 0 HG23 ILE A 15 1.679 11.239 2.272 1.00 74.12 H new ATOM 0 HD11 ILE A 15 4.631 13.873 0.404 1.00 21.43 H new ATOM 0 HD12 ILE A 15 3.480 14.982 1.188 1.00 21.43 H new ATOM 0 HD13 ILE A 15 4.053 13.537 2.054 1.00 21.43 H new ATOM 201 N ARG A 16 -1.822 13.731 1.612 1.00 52.21 N ATOM 202 CA ARG A 16 -2.998 13.765 2.473 1.00 64.55 C ATOM 203 C ARG A 16 -4.050 12.769 1.994 1.00 44.02 C ATOM 204 O ARG A 16 -4.382 11.817 2.700 1.00 20.53 O ATOM 205 CB ARG A 16 -3.593 15.175 2.502 1.00 62.13 C ATOM 206 CG ARG A 16 -2.584 16.254 2.857 1.00 63.04 C ATOM 207 CD ARG A 16 -2.813 16.788 4.263 1.00 32.24 C ATOM 208 NE ARG A 16 -3.615 18.009 4.260 1.00 44.53 N ATOM 209 CZ ARG A 16 -3.170 19.180 3.821 1.00 60.41 C ATOM 210 NH1 ARG A 16 -1.936 19.289 3.349 1.00 23.33 N ATOM 211 NH2 ARG A 16 -3.961 20.246 3.851 1.00 14.13 N ATOM 0 H ARG A 16 -1.642 14.600 1.109 1.00 52.21 H new ATOM 0 HA ARG A 16 -2.689 13.486 3.480 1.00 64.55 H new ATOM 0 HB2 ARG A 16 -4.023 15.399 1.526 1.00 62.13 H new ATOM 0 HB3 ARG A 16 -4.409 15.201 3.224 1.00 62.13 H new ATOM 0 HG2 ARG A 16 -1.575 15.850 2.780 1.00 63.04 H new ATOM 0 HG3 ARG A 16 -2.656 17.071 2.140 1.00 63.04 H new ATOM 0 HD2 ARG A 16 -3.313 16.027 4.863 1.00 32.24 H new ATOM 0 HD3 ARG A 16 -1.852 16.987 4.737 1.00 32.24 H new ATOM 0 HE ARG A 16 -4.570 17.959 4.615 1.00 44.53 H new ATOM 0 HH11 ARG A 16 -1.326 18.472 3.323 1.00 23.33 H new ATOM 0 HH12 ARG A 16 -1.597 20.190 3.012 1.00 23.33 H new ATOM 0 HH21 ARG A 16 -4.912 20.166 4.212 1.00 14.13 H new ATOM 0 HH22 ARG A 16 -3.618 21.145 3.513 1.00 14.13 H new ATOM 225 N GLU A 17 -4.570 12.995 0.791 1.00 43.55 N ATOM 226 CA GLU A 17 -5.585 12.117 0.221 1.00 51.42 C ATOM 227 C GLU A 17 -5.096 10.672 0.186 1.00 34.13 C ATOM 228 O GLU A 17 -5.815 9.752 0.576 1.00 53.51 O ATOM 229 CB GLU A 17 -5.954 12.577 -1.191 1.00 35.43 C ATOM 230 CG GLU A 17 -7.327 12.110 -1.644 1.00 51.01 C ATOM 231 CD GLU A 17 -7.307 11.500 -3.032 1.00 3.42 C ATOM 232 OE1 GLU A 17 -8.235 11.788 -3.819 1.00 75.34 O ATOM 233 OE2 GLU A 17 -6.366 10.739 -3.333 1.00 12.11 O ATOM 0 H GLU A 17 -4.305 13.778 0.193 1.00 43.55 H new ATOM 0 HA GLU A 17 -6.471 12.167 0.855 1.00 51.42 H new ATOM 0 HB2 GLU A 17 -5.919 13.666 -1.230 1.00 35.43 H new ATOM 0 HB3 GLU A 17 -5.205 12.208 -1.892 1.00 35.43 H new ATOM 0 HG2 GLU A 17 -7.710 11.376 -0.934 1.00 51.01 H new ATOM 0 HG3 GLU A 17 -8.016 12.954 -1.632 1.00 51.01 H new ATOM 241 N ALA A 18 -3.869 10.481 -0.288 1.00 21.10 N ATOM 242 CA ALA A 18 -3.282 9.149 -0.373 1.00 24.53 C ATOM 243 C ALA A 18 -3.123 8.529 1.011 1.00 73.23 C ATOM 244 O ALA A 18 -3.234 7.313 1.173 1.00 24.10 O ATOM 245 CB ALA A 18 -1.938 9.209 -1.085 1.00 71.40 C ATOM 0 H ALA A 18 -3.262 11.231 -0.619 1.00 21.10 H new ATOM 0 HA ALA A 18 -3.958 8.517 -0.949 1.00 24.53 H new ATOM 0 HB1 ALA A 18 -1.511 8.208 -1.141 1.00 71.40 H new ATOM 0 HB2 ALA A 18 -2.077 9.601 -2.092 1.00 71.40 H new ATOM 0 HB3 ALA A 18 -1.262 9.861 -0.532 1.00 71.40 H new ATOM 251 N TYR A 19 -2.862 9.370 2.004 1.00 1.13 N ATOM 252 CA TYR A 19 -2.686 8.903 3.374 1.00 11.33 C ATOM 253 C TYR A 19 -4.001 8.388 3.948 1.00 51.31 C ATOM 254 O TYR A 19 -4.025 7.415 4.703 1.00 24.23 O ATOM 255 CB TYR A 19 -2.138 10.031 4.252 1.00 43.41 C ATOM 256 CG TYR A 19 -2.282 9.768 5.734 1.00 41.41 C ATOM 257 CD1 TYR A 19 -1.620 8.706 6.339 1.00 65.13 C ATOM 258 CD2 TYR A 19 -3.081 10.580 6.530 1.00 34.54 C ATOM 259 CE1 TYR A 19 -1.749 8.461 7.692 1.00 22.21 C ATOM 260 CE2 TYR A 19 -3.214 10.342 7.884 1.00 2.43 C ATOM 261 CZ TYR A 19 -2.546 9.283 8.461 1.00 53.41 C ATOM 262 OH TYR A 19 -2.677 9.044 9.810 1.00 65.24 O ATOM 0 H TYR A 19 -2.767 10.379 1.887 1.00 1.13 H new ATOM 0 HA TYR A 19 -1.971 8.080 3.362 1.00 11.33 H new ATOM 0 HB2 TYR A 19 -1.084 10.182 4.019 1.00 43.41 H new ATOM 0 HB3 TYR A 19 -2.656 10.958 4.004 1.00 43.41 H new ATOM 0 HD1 TYR A 19 -0.994 8.061 5.740 1.00 65.13 H new ATOM 0 HD2 TYR A 19 -3.606 11.411 6.083 1.00 34.54 H new ATOM 0 HE1 TYR A 19 -1.229 7.630 8.145 1.00 22.21 H new ATOM 0 HE2 TYR A 19 -3.839 10.983 8.488 1.00 2.43 H new ATOM 0 HH TYR A 19 -3.272 9.715 10.205 1.00 65.24 H new ATOM 272 N LYS A 20 -5.096 9.049 3.588 1.00 32.05 N ATOM 273 CA LYS A 20 -6.417 8.660 4.065 1.00 60.30 C ATOM 274 C LYS A 20 -6.967 7.492 3.251 1.00 64.20 C ATOM 275 O LYS A 20 -7.132 6.387 3.764 1.00 31.22 O ATOM 276 CB LYS A 20 -7.380 9.847 3.989 1.00 60.25 C ATOM 277 CG LYS A 20 -8.158 10.082 5.271 1.00 74.11 C ATOM 278 CD LYS A 20 -8.886 11.416 5.246 1.00 32.32 C ATOM 279 CE LYS A 20 -10.311 11.265 4.737 1.00 74.32 C ATOM 280 NZ LYS A 20 -10.542 12.050 3.493 1.00 23.52 N ATOM 0 H LYS A 20 -5.094 9.858 2.967 1.00 32.05 H new ATOM 0 HA LYS A 20 -6.322 8.344 5.104 1.00 60.30 H new ATOM 0 HB2 LYS A 20 -6.815 10.747 3.747 1.00 60.25 H new ATOM 0 HB3 LYS A 20 -8.083 9.682 3.172 1.00 60.25 H new ATOM 0 HG2 LYS A 20 -8.878 9.276 5.413 1.00 74.11 H new ATOM 0 HG3 LYS A 20 -7.477 10.054 6.121 1.00 74.11 H new ATOM 0 HD2 LYS A 20 -8.900 11.842 6.249 1.00 32.32 H new ATOM 0 HD3 LYS A 20 -8.344 12.116 4.610 1.00 32.32 H new ATOM 0 HE2 LYS A 20 -10.519 10.212 4.546 1.00 74.32 H new ATOM 0 HE3 LYS A 20 -11.009 11.593 5.508 1.00 74.32 H new ATOM 0 HZ1 LYS A 20 -11.525 11.921 3.178 1.00 23.52 H new ATOM 0 HZ2 LYS A 20 -10.369 13.058 3.681 1.00 23.52 H new ATOM 0 HZ3 LYS A 20 -9.894 11.720 2.749 1.00 23.52 H new ATOM 294 N LYS A 21 -7.249 7.748 1.975 1.00 51.53 N ATOM 295 CA LYS A 21 -7.778 6.718 1.089 1.00 2.41 C ATOM 296 C LYS A 21 -7.034 5.400 1.282 1.00 63.05 C ATOM 297 O LYS A 21 -7.648 4.336 1.358 1.00 61.05 O ATOM 298 CB LYS A 21 -7.670 7.168 -0.369 1.00 53.11 C ATOM 299 CG LYS A 21 -8.228 8.559 -0.619 1.00 33.33 C ATOM 300 CD LYS A 21 -9.236 8.560 -1.756 1.00 11.43 C ATOM 301 CE LYS A 21 -10.357 9.557 -1.505 1.00 52.51 C ATOM 302 NZ LYS A 21 -11.657 8.876 -1.251 1.00 3.54 N ATOM 0 H LYS A 21 -7.120 8.659 1.534 1.00 51.53 H new ATOM 0 HA LYS A 21 -8.828 6.562 1.339 1.00 2.41 H new ATOM 0 HB2 LYS A 21 -6.623 7.146 -0.671 1.00 53.11 H new ATOM 0 HB3 LYS A 21 -8.199 6.454 -1.001 1.00 53.11 H new ATOM 0 HG2 LYS A 21 -8.703 8.930 0.289 1.00 33.33 H new ATOM 0 HG3 LYS A 21 -7.412 9.242 -0.854 1.00 33.33 H new ATOM 0 HD2 LYS A 21 -8.732 8.805 -2.691 1.00 11.43 H new ATOM 0 HD3 LYS A 21 -9.655 7.561 -1.873 1.00 11.43 H new ATOM 0 HE2 LYS A 21 -10.102 10.183 -0.650 1.00 52.51 H new ATOM 0 HE3 LYS A 21 -10.455 10.218 -2.366 1.00 52.51 H new ATOM 0 HZ1 LYS A 21 -12.396 9.589 -1.084 1.00 3.54 H new ATOM 0 HZ2 LYS A 21 -11.913 8.298 -2.077 1.00 3.54 H new ATOM 0 HZ3 LYS A 21 -11.571 8.265 -0.414 1.00 3.54 H new ATOM 316 N ALA A 22 -5.711 5.478 1.360 1.00 3.22 N ATOM 317 CA ALA A 22 -4.885 4.292 1.547 1.00 14.31 C ATOM 318 C ALA A 22 -5.280 3.543 2.816 1.00 34.20 C ATOM 319 O ALA A 22 -5.587 2.352 2.774 1.00 51.34 O ATOM 320 CB ALA A 22 -3.413 4.675 1.595 1.00 3.01 C ATOM 0 H ALA A 22 -5.187 6.351 1.297 1.00 3.22 H new ATOM 0 HA ALA A 22 -5.049 3.628 0.698 1.00 14.31 H new ATOM 0 HB1 ALA A 22 -2.808 3.779 1.735 1.00 3.01 H new ATOM 0 HB2 ALA A 22 -3.132 5.160 0.660 1.00 3.01 H new ATOM 0 HB3 ALA A 22 -3.242 5.361 2.425 1.00 3.01 H new ATOM 326 N PHE A 23 -5.268 4.248 3.942 1.00 21.23 N ATOM 327 CA PHE A 23 -5.623 3.649 5.223 1.00 64.43 C ATOM 328 C PHE A 23 -7.127 3.394 5.306 1.00 2.43 C ATOM 329 O PHE A 23 -7.603 2.719 6.219 1.00 64.13 O ATOM 330 CB PHE A 23 -5.184 4.556 6.374 1.00 24.42 C ATOM 331 CG PHE A 23 -4.112 3.954 7.236 1.00 74.25 C ATOM 332 CD1 PHE A 23 -2.809 3.859 6.780 1.00 72.50 C ATOM 333 CD2 PHE A 23 -4.410 3.481 8.505 1.00 45.12 C ATOM 334 CE1 PHE A 23 -1.820 3.305 7.572 1.00 23.01 C ATOM 335 CE2 PHE A 23 -3.426 2.927 9.302 1.00 42.22 C ATOM 336 CZ PHE A 23 -2.129 2.838 8.834 1.00 63.23 C ATOM 0 H PHE A 23 -5.016 5.235 3.993 1.00 21.23 H new ATOM 0 HA PHE A 23 -5.105 2.694 5.305 1.00 64.43 H new ATOM 0 HB2 PHE A 23 -4.823 5.500 5.965 1.00 24.42 H new ATOM 0 HB3 PHE A 23 -6.050 4.788 6.994 1.00 24.42 H new ATOM 0 HD1 PHE A 23 -2.561 4.222 5.793 1.00 72.50 H new ATOM 0 HD2 PHE A 23 -5.423 3.546 8.875 1.00 45.12 H new ATOM 0 HE1 PHE A 23 -0.807 3.238 7.204 1.00 23.01 H new ATOM 0 HE2 PHE A 23 -3.671 2.564 10.289 1.00 42.22 H new ATOM 0 HZ PHE A 23 -1.359 2.404 9.454 1.00 63.23 H new ATOM 346 N LEU A 24 -7.866 3.940 4.349 1.00 72.21 N ATOM 347 CA LEU A 24 -9.316 3.774 4.312 1.00 15.12 C ATOM 348 C LEU A 24 -9.691 2.394 3.785 1.00 75.14 C ATOM 349 O LEU A 24 -10.361 1.617 4.468 1.00 11.54 O ATOM 350 CB LEU A 24 -9.951 4.856 3.439 1.00 25.45 C ATOM 351 CG LEU A 24 -11.230 4.458 2.701 1.00 3.20 C ATOM 352 CD1 LEU A 24 -12.358 4.201 3.687 1.00 11.44 C ATOM 353 CD2 LEU A 24 -11.627 5.536 1.703 1.00 51.12 C ATOM 0 H LEU A 24 -7.487 4.502 3.587 1.00 72.21 H new ATOM 0 HA LEU A 24 -9.695 3.870 5.330 1.00 15.12 H new ATOM 0 HB2 LEU A 24 -10.172 5.719 4.068 1.00 25.45 H new ATOM 0 HB3 LEU A 24 -9.215 5.178 2.702 1.00 25.45 H new ATOM 0 HG LEU A 24 -11.038 3.536 2.153 1.00 3.20 H new ATOM 0 HD11 LEU A 24 -13.260 3.919 3.143 1.00 11.44 H new ATOM 0 HD12 LEU A 24 -12.074 3.394 4.362 1.00 11.44 H new ATOM 0 HD13 LEU A 24 -12.550 5.106 4.264 1.00 11.44 H new ATOM 0 HD21 LEU A 24 -12.539 5.236 1.187 1.00 51.12 H new ATOM 0 HD22 LEU A 24 -11.800 6.474 2.230 1.00 51.12 H new ATOM 0 HD23 LEU A 24 -10.826 5.671 0.976 1.00 51.12 H new ATOM 365 N PHE A 25 -9.254 2.091 2.567 1.00 64.24 N ATOM 366 CA PHE A 25 -9.544 0.803 1.948 1.00 62.23 C ATOM 367 C PHE A 25 -9.011 -0.344 2.802 1.00 44.43 C ATOM 368 O PHE A 25 -9.538 -1.456 2.768 1.00 0.10 O ATOM 369 CB PHE A 25 -8.934 0.738 0.547 1.00 74.42 C ATOM 370 CG PHE A 25 -9.746 1.451 -0.496 1.00 34.03 C ATOM 371 CD1 PHE A 25 -10.829 0.830 -1.094 1.00 54.44 C ATOM 372 CD2 PHE A 25 -9.424 2.744 -0.878 1.00 52.11 C ATOM 373 CE1 PHE A 25 -11.578 1.484 -2.054 1.00 22.02 C ATOM 374 CE2 PHE A 25 -10.169 3.404 -1.837 1.00 74.25 C ATOM 375 CZ PHE A 25 -11.247 2.773 -2.425 1.00 24.20 C ATOM 0 H PHE A 25 -8.697 2.720 1.989 1.00 64.24 H new ATOM 0 HA PHE A 25 -10.626 0.701 1.870 1.00 62.23 H new ATOM 0 HB2 PHE A 25 -7.934 1.170 0.575 1.00 74.42 H new ATOM 0 HB3 PHE A 25 -8.822 -0.307 0.257 1.00 74.42 H new ATOM 0 HD1 PHE A 25 -11.092 -0.177 -0.807 1.00 54.44 H new ATOM 0 HD2 PHE A 25 -8.581 3.241 -0.421 1.00 52.11 H new ATOM 0 HE1 PHE A 25 -12.420 0.988 -2.513 1.00 22.02 H new ATOM 0 HE2 PHE A 25 -9.908 4.411 -2.126 1.00 74.25 H new ATOM 0 HZ PHE A 25 -11.831 3.287 -3.174 1.00 24.20 H new ATOM 385 N VAL A 26 -7.962 -0.063 3.568 1.00 5.20 N ATOM 386 CA VAL A 26 -7.356 -1.069 4.433 1.00 63.40 C ATOM 387 C VAL A 26 -8.333 -1.527 5.511 1.00 31.22 C ATOM 388 O VAL A 26 -8.629 -2.715 5.630 1.00 13.31 O ATOM 389 CB VAL A 26 -6.079 -0.535 5.107 1.00 10.53 C ATOM 390 CG1 VAL A 26 -5.543 -1.544 6.112 1.00 24.22 C ATOM 391 CG2 VAL A 26 -5.026 -0.199 4.062 1.00 73.52 C ATOM 0 H VAL A 26 -7.514 0.852 3.607 1.00 5.20 H new ATOM 0 HA VAL A 26 -7.095 -1.916 3.798 1.00 63.40 H new ATOM 0 HB VAL A 26 -6.328 0.380 5.645 1.00 10.53 H new ATOM 0 HG11 VAL A 26 -4.640 -1.149 6.578 1.00 24.22 H new ATOM 0 HG12 VAL A 26 -6.296 -1.729 6.878 1.00 24.22 H new ATOM 0 HG13 VAL A 26 -5.308 -2.478 5.601 1.00 24.22 H new ATOM 0 HG21 VAL A 26 -4.130 0.177 4.556 1.00 73.52 H new ATOM 0 HG22 VAL A 26 -4.778 -1.096 3.494 1.00 73.52 H new ATOM 0 HG23 VAL A 26 -5.414 0.563 3.386 1.00 73.52 H new ATOM 401 N ASN A 27 -8.831 -0.575 6.294 1.00 61.52 N ATOM 402 CA ASN A 27 -9.775 -0.882 7.363 1.00 25.24 C ATOM 403 C ASN A 27 -10.827 -1.880 6.891 1.00 64.32 C ATOM 404 O ASN A 27 -11.358 -2.660 7.680 1.00 75.02 O ATOM 405 CB ASN A 27 -10.454 0.399 7.854 1.00 75.21 C ATOM 406 CG ASN A 27 -10.253 0.627 9.339 1.00 24.50 C ATOM 407 OD1 ASN A 27 -11.157 0.399 10.142 1.00 74.33 O ATOM 408 ND2 ASN A 27 -9.062 1.082 9.711 1.00 60.10 N ATOM 0 H ASN A 27 -8.597 0.414 6.209 1.00 61.52 H new ATOM 0 HA ASN A 27 -9.220 -1.331 8.187 1.00 25.24 H new ATOM 0 HB2 ASN A 27 -10.058 1.251 7.302 1.00 75.21 H new ATOM 0 HB3 ASN A 27 -11.521 0.347 7.638 1.00 75.21 H new ATOM 0 HD21 ASN A 27 -8.868 1.256 10.697 1.00 60.10 H new ATOM 0 HD22 ASN A 27 -8.341 1.257 9.011 1.00 60.10 H new ATOM 415 N LYS A 28 -11.124 -1.850 5.595 1.00 71.25 N ATOM 416 CA LYS A 28 -12.111 -2.752 5.015 1.00 21.11 C ATOM 417 C LYS A 28 -11.560 -4.172 4.917 1.00 65.24 C ATOM 418 O LYS A 28 -12.065 -5.089 5.563 1.00 24.43 O ATOM 419 CB LYS A 28 -12.530 -2.259 3.627 1.00 33.13 C ATOM 420 CG LYS A 28 -13.784 -1.404 3.638 1.00 25.44 C ATOM 421 CD LYS A 28 -13.535 -0.043 3.010 1.00 61.44 C ATOM 422 CE LYS A 28 -14.518 0.996 3.525 1.00 23.03 C ATOM 423 NZ LYS A 28 -15.925 0.514 3.454 1.00 3.11 N ATOM 0 H LYS A 28 -10.694 -1.210 4.927 1.00 71.25 H new ATOM 0 HA LYS A 28 -12.983 -2.764 5.668 1.00 21.11 H new ATOM 0 HB2 LYS A 28 -11.712 -1.684 3.193 1.00 33.13 H new ATOM 0 HB3 LYS A 28 -12.693 -3.120 2.979 1.00 33.13 H new ATOM 0 HG2 LYS A 28 -14.579 -1.916 3.096 1.00 25.44 H new ATOM 0 HG3 LYS A 28 -14.129 -1.275 4.664 1.00 25.44 H new ATOM 0 HD2 LYS A 28 -12.517 0.279 3.228 1.00 61.44 H new ATOM 0 HD3 LYS A 28 -13.620 -0.120 1.926 1.00 61.44 H new ATOM 0 HE2 LYS A 28 -14.272 1.248 4.557 1.00 23.03 H new ATOM 0 HE3 LYS A 28 -14.418 1.911 2.941 1.00 23.03 H new ATOM 0 HZ1 LYS A 28 -16.574 1.319 3.567 1.00 3.11 H new ATOM 0 HZ2 LYS A 28 -16.091 0.063 2.532 1.00 3.11 H new ATOM 0 HZ3 LYS A 28 -16.094 -0.177 4.213 1.00 3.11 H new ATOM 437 N GLY A 29 -10.520 -4.343 4.107 1.00 50.52 N ATOM 438 CA GLY A 29 -9.918 -5.653 3.942 1.00 13.42 C ATOM 439 C GLY A 29 -9.798 -6.406 5.253 1.00 63.22 C ATOM 440 O GLY A 29 -10.272 -7.537 5.371 1.00 34.41 O ATOM 0 H GLY A 29 -10.084 -3.599 3.563 1.00 50.52 H new ATOM 0 HA2 GLY A 29 -10.516 -6.239 3.244 1.00 13.42 H new ATOM 0 HA3 GLY A 29 -8.928 -5.541 3.499 1.00 13.42 H new ATOM 444 N LEU A 30 -9.165 -5.780 6.238 1.00 44.14 N ATOM 445 CA LEU A 30 -8.984 -6.400 7.546 1.00 64.15 C ATOM 446 C LEU A 30 -10.292 -7.003 8.047 1.00 50.35 C ATOM 447 O LEU A 30 -10.316 -8.128 8.546 1.00 52.43 O ATOM 448 CB LEU A 30 -8.467 -5.371 8.552 1.00 5.13 C ATOM 449 CG LEU A 30 -6.966 -5.081 8.503 1.00 15.32 C ATOM 450 CD1 LEU A 30 -6.629 -4.204 7.307 1.00 50.43 C ATOM 451 CD2 LEU A 30 -6.507 -4.422 9.796 1.00 61.43 C ATOM 0 H LEU A 30 -8.768 -4.844 6.156 1.00 44.14 H new ATOM 0 HA LEU A 30 -8.251 -7.200 7.444 1.00 64.15 H new ATOM 0 HB2 LEU A 30 -9.003 -4.435 8.393 1.00 5.13 H new ATOM 0 HB3 LEU A 30 -8.718 -5.715 9.555 1.00 5.13 H new ATOM 0 HG LEU A 30 -6.437 -6.028 8.393 1.00 15.32 H new ATOM 0 HD11 LEU A 30 -5.557 -4.009 7.290 1.00 50.43 H new ATOM 0 HD12 LEU A 30 -6.920 -4.714 6.389 1.00 50.43 H new ATOM 0 HD13 LEU A 30 -7.168 -3.260 7.385 1.00 50.43 H new ATOM 0 HD21 LEU A 30 -5.437 -4.223 9.743 1.00 61.43 H new ATOM 0 HD22 LEU A 30 -7.044 -3.484 9.937 1.00 61.43 H new ATOM 0 HD23 LEU A 30 -6.711 -5.086 10.636 1.00 61.43 H new ATOM 463 N ASN A 31 -11.377 -6.251 7.909 1.00 44.34 N ATOM 464 CA ASN A 31 -12.689 -6.712 8.347 1.00 61.43 C ATOM 465 C ASN A 31 -13.138 -7.924 7.535 1.00 41.21 C ATOM 466 O ASN A 31 -13.246 -9.033 8.060 1.00 63.22 O ATOM 467 CB ASN A 31 -13.719 -5.589 8.217 1.00 44.32 C ATOM 468 CG ASN A 31 -14.821 -5.691 9.253 1.00 42.03 C ATOM 469 OD1 ASN A 31 -14.699 -5.168 10.361 1.00 74.53 O ATOM 470 ND2 ASN A 31 -15.907 -6.368 8.896 1.00 71.31 N ATOM 0 H ASN A 31 -11.374 -5.318 7.497 1.00 44.34 H new ATOM 0 HA ASN A 31 -12.612 -7.005 9.394 1.00 61.43 H new ATOM 0 HB2 ASN A 31 -13.217 -4.627 8.318 1.00 44.32 H new ATOM 0 HB3 ASN A 31 -14.158 -5.616 7.220 1.00 44.32 H new ATOM 0 HD21 ASN A 31 -16.682 -6.471 9.551 1.00 71.31 H new ATOM 0 HD22 ASN A 31 -15.965 -6.785 7.967 1.00 71.31 H new ATOM 477 N THR A 32 -13.400 -7.705 6.250 1.00 13.32 N ATOM 478 CA THR A 32 -13.837 -8.777 5.365 1.00 22.41 C ATOM 479 C THR A 32 -13.144 -10.091 5.709 1.00 41.24 C ATOM 480 O THR A 32 -13.800 -11.108 5.932 1.00 55.51 O ATOM 481 CB THR A 32 -13.560 -8.435 3.889 1.00 62.20 C ATOM 482 OG1 THR A 32 -12.569 -7.407 3.802 1.00 4.41 O ATOM 483 CG2 THR A 32 -14.833 -7.980 3.191 1.00 52.43 C ATOM 0 H THR A 32 -13.317 -6.794 5.799 1.00 13.32 H new ATOM 0 HA THR A 32 -14.912 -8.887 5.509 1.00 22.41 H new ATOM 0 HB THR A 32 -13.194 -9.334 3.393 1.00 62.20 H new ATOM 0 HG1 THR A 32 -11.805 -7.640 4.370 1.00 4.41 H new ATOM 0 HG21 THR A 32 -14.613 -7.744 2.150 1.00 52.43 H new ATOM 0 HG22 THR A 32 -15.576 -8.777 3.233 1.00 52.43 H new ATOM 0 HG23 THR A 32 -15.224 -7.093 3.689 1.00 52.43 H new ATOM 491 N ASP A 33 -11.818 -10.061 5.751 1.00 13.04 N ATOM 492 CA ASP A 33 -11.034 -11.250 6.071 1.00 24.31 C ATOM 493 C ASP A 33 -11.564 -11.925 7.332 1.00 33.10 C ATOM 494 O ASP A 33 -11.659 -13.151 7.398 1.00 21.01 O ATOM 495 CB ASP A 33 -9.562 -10.883 6.253 1.00 34.53 C ATOM 496 CG ASP A 33 -8.756 -12.012 6.866 1.00 55.02 C ATOM 497 OD1 ASP A 33 -8.255 -11.836 7.996 1.00 12.25 O ATOM 498 OD2 ASP A 33 -8.628 -13.071 6.216 1.00 1.32 O ATOM 0 H ASP A 33 -11.261 -9.226 5.568 1.00 13.04 H new ATOM 0 HA ASP A 33 -11.124 -11.950 5.240 1.00 24.31 H new ATOM 0 HB2 ASP A 33 -9.134 -10.618 5.286 1.00 34.53 H new ATOM 0 HB3 ASP A 33 -9.486 -10.000 6.888 1.00 34.53 H new ATOM 504 N GLU A 34 -11.904 -11.118 8.331 1.00 42.10 N ATOM 505 CA GLU A 34 -12.420 -11.639 9.592 1.00 43.33 C ATOM 506 C GLU A 34 -13.828 -12.200 9.412 1.00 13.13 C ATOM 507 O GLU A 34 -14.180 -13.221 10.003 1.00 64.43 O ATOM 508 CB GLU A 34 -12.430 -10.540 10.658 1.00 3.24 C ATOM 509 CG GLU A 34 -13.805 -9.945 10.906 1.00 55.21 C ATOM 510 CD GLU A 34 -13.770 -8.783 11.880 1.00 62.45 C ATOM 511 OE1 GLU A 34 -14.610 -8.758 12.804 1.00 34.11 O ATOM 512 OE2 GLU A 34 -12.905 -7.897 11.717 1.00 15.02 O ATOM 0 H GLU A 34 -11.832 -10.101 8.292 1.00 42.10 H new ATOM 0 HA GLU A 34 -11.764 -12.446 9.918 1.00 43.33 H new ATOM 0 HB2 GLU A 34 -12.046 -10.949 11.593 1.00 3.24 H new ATOM 0 HB3 GLU A 34 -11.749 -9.745 10.355 1.00 3.24 H new ATOM 0 HG2 GLU A 34 -14.227 -9.608 9.959 1.00 55.21 H new ATOM 0 HG3 GLU A 34 -14.467 -10.719 11.293 1.00 55.21 H new ATOM 520 N LEU A 35 -14.628 -11.524 8.594 1.00 13.34 N ATOM 521 CA LEU A 35 -15.998 -11.955 8.337 1.00 32.44 C ATOM 522 C LEU A 35 -16.019 -13.278 7.578 1.00 53.20 C ATOM 523 O LEU A 35 -16.965 -14.056 7.692 1.00 50.45 O ATOM 524 CB LEU A 35 -16.747 -10.885 7.540 1.00 53.43 C ATOM 525 CG LEU A 35 -17.475 -9.823 8.364 1.00 61.23 C ATOM 526 CD1 LEU A 35 -16.530 -9.184 9.369 1.00 63.34 C ATOM 527 CD2 LEU A 35 -18.084 -8.766 7.453 1.00 12.15 C ATOM 0 H LEU A 35 -14.352 -10.676 8.098 1.00 13.34 H new ATOM 0 HA LEU A 35 -16.494 -12.100 9.297 1.00 32.44 H new ATOM 0 HB2 LEU A 35 -16.035 -10.383 6.885 1.00 53.43 H new ATOM 0 HB3 LEU A 35 -17.475 -11.381 6.899 1.00 53.43 H new ATOM 0 HG LEU A 35 -18.281 -10.308 8.914 1.00 61.23 H new ATOM 0 HD11 LEU A 35 -17.067 -8.431 9.946 1.00 63.34 H new ATOM 0 HD12 LEU A 35 -16.143 -9.949 10.042 1.00 63.34 H new ATOM 0 HD13 LEU A 35 -15.701 -8.713 8.841 1.00 63.34 H new ATOM 0 HD21 LEU A 35 -18.598 -8.018 8.057 1.00 12.15 H new ATOM 0 HD22 LEU A 35 -17.295 -8.286 6.875 1.00 12.15 H new ATOM 0 HD23 LEU A 35 -18.796 -9.237 6.775 1.00 12.15 H new ATOM 539 N GLY A 36 -14.967 -13.529 6.804 1.00 44.33 N ATOM 540 CA GLY A 36 -14.885 -14.760 6.040 1.00 43.30 C ATOM 541 C GLY A 36 -15.047 -14.530 4.551 1.00 4.42 C ATOM 542 O GLY A 36 -15.678 -15.329 3.859 1.00 2.41 O ATOM 0 H GLY A 36 -14.170 -12.902 6.693 1.00 44.33 H new ATOM 0 HA2 GLY A 36 -13.923 -15.237 6.228 1.00 43.30 H new ATOM 0 HA3 GLY A 36 -15.656 -15.450 6.384 1.00 43.30 H new ATOM 546 N GLN A 37 -14.478 -13.435 4.057 1.00 10.23 N ATOM 547 CA GLN A 37 -14.565 -13.102 2.639 1.00 52.21 C ATOM 548 C GLN A 37 -13.177 -13.009 2.016 1.00 51.20 C ATOM 549 O GLN A 37 -12.597 -11.927 1.924 1.00 30.24 O ATOM 550 CB GLN A 37 -15.312 -11.781 2.451 1.00 45.21 C ATOM 551 CG GLN A 37 -16.643 -11.724 3.182 1.00 41.51 C ATOM 552 CD GLN A 37 -17.829 -11.757 2.239 1.00 51.23 C ATOM 553 OE1 GLN A 37 -17.686 -12.054 1.052 1.00 32.13 O ATOM 554 NE2 GLN A 37 -19.011 -11.454 2.762 1.00 64.13 N ATOM 0 H GLN A 37 -13.952 -12.764 4.617 1.00 10.23 H new ATOM 0 HA GLN A 37 -15.115 -13.898 2.136 1.00 52.21 H new ATOM 0 HB2 GLN A 37 -14.681 -10.964 2.799 1.00 45.21 H new ATOM 0 HB3 GLN A 37 -15.484 -11.619 1.387 1.00 45.21 H new ATOM 0 HG2 GLN A 37 -16.710 -12.564 3.873 1.00 41.51 H new ATOM 0 HG3 GLN A 37 -16.685 -10.814 3.781 1.00 41.51 H new ATOM 0 HE21 GLN A 37 -19.085 -11.214 3.751 1.00 64.13 H new ATOM 0 HE22 GLN A 37 -19.845 -11.462 2.175 1.00 64.13 H new ATOM 563 N LYS A 38 -12.647 -14.151 1.588 1.00 43.43 N ATOM 564 CA LYS A 38 -11.328 -14.199 0.971 1.00 60.01 C ATOM 565 C LYS A 38 -11.318 -13.441 -0.352 1.00 34.23 C ATOM 566 O LYS A 38 -10.257 -13.084 -0.864 1.00 30.15 O ATOM 567 CB LYS A 38 -10.902 -15.652 0.743 1.00 62.34 C ATOM 568 CG LYS A 38 -11.181 -16.560 1.928 1.00 50.02 C ATOM 569 CD LYS A 38 -10.680 -15.952 3.228 1.00 32.51 C ATOM 570 CE LYS A 38 -11.232 -16.692 4.438 1.00 33.34 C ATOM 571 NZ LYS A 38 -10.237 -16.763 5.543 1.00 62.43 N ATOM 0 H LYS A 38 -13.112 -15.056 1.658 1.00 43.43 H new ATOM 0 HA LYS A 38 -10.620 -13.721 1.648 1.00 60.01 H new ATOM 0 HB2 LYS A 38 -11.422 -16.041 -0.133 1.00 62.34 H new ATOM 0 HB3 LYS A 38 -9.836 -15.678 0.519 1.00 62.34 H new ATOM 0 HG2 LYS A 38 -12.253 -16.745 2.001 1.00 50.02 H new ATOM 0 HG3 LYS A 38 -10.701 -17.526 1.768 1.00 50.02 H new ATOM 0 HD2 LYS A 38 -9.591 -15.981 3.248 1.00 32.51 H new ATOM 0 HD3 LYS A 38 -10.972 -14.903 3.277 1.00 32.51 H new ATOM 0 HE2 LYS A 38 -12.133 -16.190 4.791 1.00 33.34 H new ATOM 0 HE3 LYS A 38 -11.523 -17.701 4.146 1.00 33.34 H new ATOM 0 HZ1 LYS A 38 -10.650 -17.274 6.349 1.00 62.43 H new ATOM 0 HZ2 LYS A 38 -9.387 -17.264 5.213 1.00 62.43 H new ATOM 0 HZ3 LYS A 38 -9.978 -15.800 5.839 1.00 62.43 H new ATOM 585 N GLU A 39 -12.505 -13.199 -0.899 1.00 33.43 N ATOM 586 CA GLU A 39 -12.629 -12.482 -2.163 1.00 73.32 C ATOM 587 C GLU A 39 -12.592 -10.973 -1.939 1.00 1.44 C ATOM 588 O GLU A 39 -11.628 -10.304 -2.310 1.00 60.23 O ATOM 589 CB GLU A 39 -13.930 -12.872 -2.870 1.00 45.42 C ATOM 590 CG GLU A 39 -14.410 -14.273 -2.532 1.00 34.22 C ATOM 591 CD GLU A 39 -15.295 -14.862 -3.612 1.00 55.10 C ATOM 592 OE1 GLU A 39 -14.831 -15.773 -4.329 1.00 32.43 O ATOM 593 OE2 GLU A 39 -16.454 -14.414 -3.741 1.00 30.34 O ATOM 0 H GLU A 39 -13.393 -13.488 -0.488 1.00 33.43 H new ATOM 0 HA GLU A 39 -11.784 -12.759 -2.793 1.00 73.32 H new ATOM 0 HB2 GLU A 39 -14.707 -12.156 -2.603 1.00 45.42 H new ATOM 0 HB3 GLU A 39 -13.785 -12.797 -3.948 1.00 45.42 H new ATOM 0 HG2 GLU A 39 -13.547 -14.922 -2.380 1.00 34.22 H new ATOM 0 HG3 GLU A 39 -14.959 -14.248 -1.591 1.00 34.22 H new ATOM 601 N GLU A 40 -13.649 -10.445 -1.330 1.00 42.45 N ATOM 602 CA GLU A 40 -13.737 -9.015 -1.058 1.00 73.14 C ATOM 603 C GLU A 40 -12.420 -8.486 -0.498 1.00 32.23 C ATOM 604 O GLU A 40 -11.936 -7.434 -0.914 1.00 32.30 O ATOM 605 CB GLU A 40 -14.874 -8.730 -0.073 1.00 33.03 C ATOM 606 CG GLU A 40 -16.111 -8.140 -0.727 1.00 40.24 C ATOM 607 CD GLU A 40 -16.853 -7.183 0.185 1.00 3.40 C ATOM 608 OE1 GLU A 40 -16.644 -7.254 1.415 1.00 22.53 O ATOM 609 OE2 GLU A 40 -17.642 -6.362 -0.330 1.00 23.13 O ATOM 0 H GLU A 40 -14.455 -10.985 -1.016 1.00 42.45 H new ATOM 0 HA GLU A 40 -13.943 -8.504 -1.998 1.00 73.14 H new ATOM 0 HB2 GLU A 40 -15.147 -9.657 0.432 1.00 33.03 H new ATOM 0 HB3 GLU A 40 -14.516 -8.043 0.694 1.00 33.03 H new ATOM 0 HG2 GLU A 40 -15.821 -7.617 -1.638 1.00 40.24 H new ATOM 0 HG3 GLU A 40 -16.781 -8.947 -1.023 1.00 40.24 H new ATOM 617 N ALA A 41 -11.847 -9.222 0.448 1.00 10.14 N ATOM 618 CA ALA A 41 -10.586 -8.828 1.064 1.00 55.32 C ATOM 619 C ALA A 41 -9.542 -8.486 0.007 1.00 15.01 C ATOM 620 O ALA A 41 -9.164 -7.325 -0.155 1.00 63.34 O ATOM 621 CB ALA A 41 -10.076 -9.935 1.974 1.00 35.12 C ATOM 0 H ALA A 41 -12.236 -10.095 0.805 1.00 10.14 H new ATOM 0 HA ALA A 41 -10.765 -7.934 1.662 1.00 55.32 H new ATOM 0 HB1 ALA A 41 -9.134 -9.628 2.428 1.00 35.12 H new ATOM 0 HB2 ALA A 41 -10.809 -10.129 2.757 1.00 35.12 H new ATOM 0 HB3 ALA A 41 -9.919 -10.842 1.391 1.00 35.12 H new ATOM 627 N LYS A 42 -9.078 -9.502 -0.710 1.00 72.20 N ATOM 628 CA LYS A 42 -8.078 -9.309 -1.754 1.00 72.21 C ATOM 629 C LYS A 42 -8.320 -8.006 -2.506 1.00 24.02 C ATOM 630 O LYS A 42 -7.416 -7.186 -2.652 1.00 30.03 O ATOM 631 CB LYS A 42 -8.097 -10.486 -2.732 1.00 73.00 C ATOM 632 CG LYS A 42 -6.832 -11.327 -2.698 1.00 50.43 C ATOM 633 CD LYS A 42 -7.108 -12.765 -3.104 1.00 52.10 C ATOM 634 CE LYS A 42 -7.900 -12.836 -4.400 1.00 73.14 C ATOM 635 NZ LYS A 42 -9.368 -12.855 -4.152 1.00 43.44 N ATOM 0 H LYS A 42 -9.378 -10.469 -0.588 1.00 72.20 H new ATOM 0 HA LYS A 42 -7.099 -9.256 -1.278 1.00 72.21 H new ATOM 0 HB2 LYS A 42 -8.952 -11.122 -2.505 1.00 73.00 H new ATOM 0 HB3 LYS A 42 -8.243 -10.105 -3.743 1.00 73.00 H new ATOM 0 HG2 LYS A 42 -6.089 -10.895 -3.368 1.00 50.43 H new ATOM 0 HG3 LYS A 42 -6.407 -11.306 -1.694 1.00 50.43 H new ATOM 0 HD2 LYS A 42 -6.165 -13.298 -3.223 1.00 52.10 H new ATOM 0 HD3 LYS A 42 -7.660 -13.268 -2.311 1.00 52.10 H new ATOM 0 HE2 LYS A 42 -7.649 -11.980 -5.027 1.00 73.14 H new ATOM 0 HE3 LYS A 42 -7.613 -13.731 -4.952 1.00 73.14 H new ATOM 0 HZ1 LYS A 42 -9.809 -13.595 -4.735 1.00 43.44 H new ATOM 0 HZ2 LYS A 42 -9.548 -13.053 -3.147 1.00 43.44 H new ATOM 0 HZ3 LYS A 42 -9.774 -11.930 -4.400 1.00 43.44 H new ATOM 649 N ASN A 43 -9.548 -7.821 -2.982 1.00 53.43 N ATOM 650 CA ASN A 43 -9.910 -6.616 -3.717 1.00 23.44 C ATOM 651 C ASN A 43 -9.477 -5.365 -2.961 1.00 2.33 C ATOM 652 O ASN A 43 -8.660 -4.581 -3.447 1.00 72.34 O ATOM 653 CB ASN A 43 -11.419 -6.578 -3.967 1.00 14.44 C ATOM 654 CG ASN A 43 -11.974 -5.167 -3.946 1.00 3.53 C ATOM 655 OD1 ASN A 43 -11.609 -4.332 -4.775 1.00 75.55 O ATOM 656 ND2 ASN A 43 -12.859 -4.893 -2.995 1.00 73.05 N ATOM 0 H ASN A 43 -10.309 -8.491 -2.871 1.00 53.43 H new ATOM 0 HA ASN A 43 -9.391 -6.637 -4.675 1.00 23.44 H new ATOM 0 HB2 ASN A 43 -11.636 -7.036 -4.932 1.00 14.44 H new ATOM 0 HB3 ASN A 43 -11.925 -7.176 -3.209 1.00 14.44 H new ATOM 0 HD21 ASN A 43 -13.266 -3.960 -2.930 1.00 73.05 H new ATOM 0 HD22 ASN A 43 -13.132 -5.616 -2.329 1.00 73.05 H new ATOM 663 N TYR A 44 -10.028 -5.183 -1.765 1.00 1.13 N ATOM 664 CA TYR A 44 -9.700 -4.026 -0.940 1.00 43.21 C ATOM 665 C TYR A 44 -8.193 -3.793 -0.903 1.00 13.24 C ATOM 666 O TYR A 44 -7.714 -2.703 -1.213 1.00 1.42 O ATOM 667 CB TYR A 44 -10.233 -4.219 0.480 1.00 63.41 C ATOM 668 CG TYR A 44 -11.715 -3.945 0.614 1.00 25.24 C ATOM 669 CD1 TYR A 44 -12.221 -2.661 0.440 1.00 33.12 C ATOM 670 CD2 TYR A 44 -12.606 -4.966 0.913 1.00 51.25 C ATOM 671 CE1 TYR A 44 -13.573 -2.405 0.562 1.00 52.23 C ATOM 672 CE2 TYR A 44 -13.961 -4.719 1.036 1.00 21.24 C ATOM 673 CZ TYR A 44 -14.439 -3.438 0.859 1.00 64.30 C ATOM 674 OH TYR A 44 -15.787 -3.188 0.981 1.00 1.34 O ATOM 0 H TYR A 44 -10.704 -5.822 -1.346 1.00 1.13 H new ATOM 0 HA TYR A 44 -10.174 -3.150 -1.383 1.00 43.21 H new ATOM 0 HB2 TYR A 44 -10.031 -5.242 0.799 1.00 63.41 H new ATOM 0 HB3 TYR A 44 -9.688 -3.561 1.156 1.00 63.41 H new ATOM 0 HD1 TYR A 44 -11.546 -1.851 0.206 1.00 33.12 H new ATOM 0 HD2 TYR A 44 -12.235 -5.971 1.052 1.00 51.25 H new ATOM 0 HE1 TYR A 44 -13.950 -1.402 0.426 1.00 52.23 H new ATOM 0 HE2 TYR A 44 -14.641 -5.525 1.269 1.00 21.24 H new ATOM 0 HH TYR A 44 -16.257 -4.022 1.191 1.00 1.34 H new ATOM 684 N TYR A 45 -7.451 -4.827 -0.521 1.00 53.54 N ATOM 685 CA TYR A 45 -5.998 -4.736 -0.439 1.00 31.12 C ATOM 686 C TYR A 45 -5.405 -4.290 -1.772 1.00 64.44 C ATOM 687 O TYR A 45 -4.445 -3.520 -1.812 1.00 2.21 O ATOM 688 CB TYR A 45 -5.405 -6.085 -0.030 1.00 15.23 C ATOM 689 CG TYR A 45 -5.832 -6.543 1.345 1.00 52.35 C ATOM 690 CD1 TYR A 45 -5.692 -5.713 2.451 1.00 2.23 C ATOM 691 CD2 TYR A 45 -6.377 -7.807 1.541 1.00 44.22 C ATOM 692 CE1 TYR A 45 -6.082 -6.127 3.709 1.00 54.23 C ATOM 693 CE2 TYR A 45 -6.772 -8.228 2.795 1.00 30.04 C ATOM 694 CZ TYR A 45 -6.622 -7.385 3.877 1.00 1.11 C ATOM 695 OH TYR A 45 -7.011 -7.804 5.130 1.00 24.51 O ATOM 0 H TYR A 45 -7.832 -5.737 -0.263 1.00 53.54 H new ATOM 0 HA TYR A 45 -5.747 -3.992 0.317 1.00 31.12 H new ATOM 0 HB2 TYR A 45 -5.698 -6.838 -0.762 1.00 15.23 H new ATOM 0 HB3 TYR A 45 -4.317 -6.018 -0.060 1.00 15.23 H new ATOM 0 HD1 TYR A 45 -5.271 -4.727 2.324 1.00 2.23 H new ATOM 0 HD2 TYR A 45 -6.493 -8.471 0.697 1.00 44.22 H new ATOM 0 HE1 TYR A 45 -5.965 -5.469 4.557 1.00 54.23 H new ATOM 0 HE2 TYR A 45 -7.196 -9.212 2.928 1.00 30.04 H new ATOM 0 HH TYR A 45 -7.372 -8.714 5.074 1.00 24.51 H new ATOM 705 N LYS A 46 -5.985 -4.778 -2.862 1.00 34.41 N ATOM 706 CA LYS A 46 -5.518 -4.432 -4.200 1.00 2.45 C ATOM 707 C LYS A 46 -5.775 -2.959 -4.500 1.00 3.44 C ATOM 708 O LYS A 46 -5.182 -2.390 -5.417 1.00 64.31 O ATOM 709 CB LYS A 46 -6.209 -5.304 -5.249 1.00 64.14 C ATOM 710 CG LYS A 46 -5.315 -6.389 -5.823 1.00 65.15 C ATOM 711 CD LYS A 46 -6.007 -7.143 -6.948 1.00 73.04 C ATOM 712 CE LYS A 46 -5.212 -8.371 -7.366 1.00 51.23 C ATOM 713 NZ LYS A 46 -5.962 -9.631 -7.106 1.00 32.51 N ATOM 0 H LYS A 46 -6.781 -5.416 -2.846 1.00 34.41 H new ATOM 0 HA LYS A 46 -4.444 -4.613 -4.239 1.00 2.45 H new ATOM 0 HB2 LYS A 46 -7.088 -5.768 -4.802 1.00 64.14 H new ATOM 0 HB3 LYS A 46 -6.563 -4.669 -6.061 1.00 64.14 H new ATOM 0 HG2 LYS A 46 -4.393 -5.943 -6.196 1.00 65.15 H new ATOM 0 HG3 LYS A 46 -5.035 -7.087 -5.034 1.00 65.15 H new ATOM 0 HD2 LYS A 46 -7.003 -7.445 -6.626 1.00 73.04 H new ATOM 0 HD3 LYS A 46 -6.136 -6.482 -7.805 1.00 73.04 H new ATOM 0 HE2 LYS A 46 -4.971 -8.304 -8.427 1.00 51.23 H new ATOM 0 HE3 LYS A 46 -4.266 -8.393 -6.825 1.00 51.23 H new ATOM 0 HZ1 LYS A 46 -5.387 -10.445 -7.404 1.00 32.51 H new ATOM 0 HZ2 LYS A 46 -6.170 -9.708 -6.090 1.00 32.51 H new ATOM 0 HZ3 LYS A 46 -6.853 -9.622 -7.642 1.00 32.51 H new ATOM 727 N GLN A 47 -6.659 -2.345 -3.720 1.00 71.20 N ATOM 728 CA GLN A 47 -6.993 -0.937 -3.903 1.00 75.52 C ATOM 729 C GLN A 47 -6.140 -0.055 -2.999 1.00 14.52 C ATOM 730 O GLN A 47 -5.465 0.862 -3.465 1.00 71.32 O ATOM 731 CB GLN A 47 -8.476 -0.702 -3.615 1.00 54.11 C ATOM 732 CG GLN A 47 -9.390 -1.094 -4.766 1.00 12.31 C ATOM 733 CD GLN A 47 -10.603 -0.194 -4.881 1.00 43.11 C ATOM 734 OE1 GLN A 47 -10.478 1.027 -4.983 1.00 63.34 O ATOM 735 NE2 GLN A 47 -11.789 -0.793 -4.862 1.00 2.23 N ATOM 0 H GLN A 47 -7.157 -2.800 -2.955 1.00 71.20 H new ATOM 0 HA GLN A 47 -6.786 -0.671 -4.940 1.00 75.52 H new ATOM 0 HB2 GLN A 47 -8.759 -1.269 -2.728 1.00 54.11 H new ATOM 0 HB3 GLN A 47 -8.630 0.352 -3.383 1.00 54.11 H new ATOM 0 HG2 GLN A 47 -8.828 -1.060 -5.699 1.00 12.31 H new ATOM 0 HG3 GLN A 47 -9.719 -2.124 -4.629 1.00 12.31 H new ATOM 0 HE21 GLN A 47 -11.847 -1.808 -4.776 1.00 2.23 H new ATOM 0 HE22 GLN A 47 -12.642 -0.238 -4.933 1.00 2.23 H new ATOM 744 N GLY A 48 -6.177 -0.335 -1.699 1.00 73.33 N ATOM 745 CA GLY A 48 -5.404 0.443 -0.749 1.00 64.44 C ATOM 746 C GLY A 48 -3.913 0.352 -1.002 1.00 35.24 C ATOM 747 O GLY A 48 -3.153 1.231 -0.597 1.00 55.31 O ATOM 0 H GLY A 48 -6.729 -1.087 -1.287 1.00 73.33 H new ATOM 0 HA2 GLY A 48 -5.715 1.486 -0.800 1.00 64.44 H new ATOM 0 HA3 GLY A 48 -5.620 0.095 0.261 1.00 64.44 H new ATOM 751 N ILE A 49 -3.492 -0.717 -1.670 1.00 22.50 N ATOM 752 CA ILE A 49 -2.083 -0.920 -1.977 1.00 13.43 C ATOM 753 C ILE A 49 -1.583 0.109 -2.984 1.00 22.23 C ATOM 754 O ILE A 49 -0.488 0.652 -2.843 1.00 23.42 O ATOM 755 CB ILE A 49 -1.824 -2.332 -2.532 1.00 75.51 C ATOM 756 CG1 ILE A 49 -1.727 -3.346 -1.388 1.00 10.11 C ATOM 757 CG2 ILE A 49 -0.554 -2.349 -3.370 1.00 71.32 C ATOM 758 CD1 ILE A 49 -1.800 -4.784 -1.848 1.00 10.20 C ATOM 0 H ILE A 49 -4.108 -1.456 -2.009 1.00 22.50 H new ATOM 0 HA ILE A 49 -1.538 -0.801 -1.040 1.00 13.43 H new ATOM 0 HB ILE A 49 -2.661 -2.612 -3.171 1.00 75.51 H new ATOM 0 HG12 ILE A 49 -0.789 -3.191 -0.854 1.00 10.11 H new ATOM 0 HG13 ILE A 49 -2.533 -3.159 -0.678 1.00 10.11 H new ATOM 0 HG21 ILE A 49 -0.385 -3.355 -3.755 1.00 71.32 H new ATOM 0 HG22 ILE A 49 -0.659 -1.654 -4.203 1.00 71.32 H new ATOM 0 HG23 ILE A 49 0.293 -2.050 -2.753 1.00 71.32 H new ATOM 0 HD11 ILE A 49 -1.725 -5.446 -0.985 1.00 10.20 H new ATOM 0 HD12 ILE A 49 -2.749 -4.956 -2.356 1.00 10.20 H new ATOM 0 HD13 ILE A 49 -0.979 -4.988 -2.535 1.00 10.20 H new ATOM 770 N GLY A 50 -2.396 0.374 -4.003 1.00 61.13 N ATOM 771 CA GLY A 50 -2.021 1.339 -5.020 1.00 43.33 C ATOM 772 C GLY A 50 -1.943 2.752 -4.476 1.00 3.25 C ATOM 773 O GLY A 50 -1.102 3.544 -4.905 1.00 64.34 O ATOM 0 H GLY A 50 -3.307 -0.063 -4.142 1.00 61.13 H new ATOM 0 HA2 GLY A 50 -1.055 1.061 -5.442 1.00 43.33 H new ATOM 0 HA3 GLY A 50 -2.746 1.305 -5.834 1.00 43.33 H new ATOM 777 N HIS A 51 -2.822 3.072 -3.531 1.00 35.14 N ATOM 778 CA HIS A 51 -2.848 4.400 -2.929 1.00 35.35 C ATOM 779 C HIS A 51 -1.653 4.601 -2.003 1.00 30.13 C ATOM 780 O HIS A 51 -1.096 5.696 -1.920 1.00 25.55 O ATOM 781 CB HIS A 51 -4.150 4.605 -2.153 1.00 72.53 C ATOM 782 CG HIS A 51 -5.328 4.897 -3.029 1.00 43.52 C ATOM 783 ND1 HIS A 51 -5.480 6.082 -3.717 1.00 65.45 N ATOM 784 CD2 HIS A 51 -6.417 4.149 -3.326 1.00 62.05 C ATOM 785 CE1 HIS A 51 -6.611 6.051 -4.400 1.00 54.40 C ATOM 786 NE2 HIS A 51 -7.198 4.888 -4.180 1.00 64.24 N ATOM 0 H HIS A 51 -3.525 2.430 -3.166 1.00 35.14 H new ATOM 0 HA HIS A 51 -2.791 5.137 -3.731 1.00 35.35 H new ATOM 0 HB2 HIS A 51 -4.358 3.711 -1.565 1.00 72.53 H new ATOM 0 HB3 HIS A 51 -4.018 5.427 -1.449 1.00 72.53 H new ATOM 0 HD2 HIS A 51 -6.631 3.156 -2.959 1.00 62.05 H new ATOM 0 HE1 HIS A 51 -6.991 6.841 -5.030 1.00 54.40 H new ATOM 0 HE2 HIS A 51 -8.087 4.588 -4.580 1.00 64.24 H new ATOM 795 N LEU A 52 -1.265 3.539 -1.307 1.00 54.34 N ATOM 796 CA LEU A 52 -0.136 3.598 -0.385 1.00 13.25 C ATOM 797 C LEU A 52 1.121 4.097 -1.095 1.00 74.45 C ATOM 798 O LEU A 52 1.722 5.091 -0.689 1.00 12.45 O ATOM 799 CB LEU A 52 0.124 2.220 0.227 1.00 65.34 C ATOM 800 CG LEU A 52 -0.788 1.820 1.388 1.00 44.23 C ATOM 801 CD1 LEU A 52 -0.675 0.329 1.665 1.00 25.52 C ATOM 802 CD2 LEU A 52 -0.446 2.623 2.634 1.00 44.33 C ATOM 0 H LEU A 52 -1.716 2.626 -1.363 1.00 54.34 H new ATOM 0 HA LEU A 52 -0.386 4.300 0.411 1.00 13.25 H new ATOM 0 HB2 LEU A 52 0.028 1.471 -0.559 1.00 65.34 H new ATOM 0 HB3 LEU A 52 1.157 2.187 0.574 1.00 65.34 H new ATOM 0 HG LEU A 52 -1.819 2.040 1.109 1.00 44.23 H new ATOM 0 HD11 LEU A 52 -1.331 0.062 2.494 1.00 25.52 H new ATOM 0 HD12 LEU A 52 -0.968 -0.229 0.776 1.00 25.52 H new ATOM 0 HD13 LEU A 52 0.355 0.084 1.924 1.00 25.52 H new ATOM 0 HD21 LEU A 52 -1.104 2.326 3.450 1.00 44.33 H new ATOM 0 HD22 LEU A 52 0.590 2.434 2.916 1.00 44.33 H new ATOM 0 HD23 LEU A 52 -0.578 3.686 2.430 1.00 44.33 H new ATOM 814 N LEU A 53 1.509 3.400 -2.156 1.00 71.42 N ATOM 815 CA LEU A 53 2.692 3.771 -2.925 1.00 14.43 C ATOM 816 C LEU A 53 2.583 5.204 -3.433 1.00 25.10 C ATOM 817 O LEU A 53 3.490 6.014 -3.240 1.00 61.42 O ATOM 818 CB LEU A 53 2.882 2.812 -4.102 1.00 21.12 C ATOM 819 CG LEU A 53 3.267 1.377 -3.743 1.00 74.02 C ATOM 820 CD1 LEU A 53 3.119 0.467 -4.953 1.00 53.21 C ATOM 821 CD2 LEU A 53 4.691 1.326 -3.205 1.00 71.34 C ATOM 0 H LEU A 53 1.022 2.574 -2.504 1.00 71.42 H new ATOM 0 HA LEU A 53 3.559 3.704 -2.267 1.00 14.43 H new ATOM 0 HB2 LEU A 53 1.956 2.786 -4.676 1.00 21.12 H new ATOM 0 HB3 LEU A 53 3.652 3.220 -4.757 1.00 21.12 H new ATOM 0 HG LEU A 53 2.592 1.023 -2.963 1.00 74.02 H new ATOM 0 HD11 LEU A 53 3.397 -0.551 -4.679 1.00 53.21 H new ATOM 0 HD12 LEU A 53 2.084 0.481 -5.294 1.00 53.21 H new ATOM 0 HD13 LEU A 53 3.770 0.818 -5.754 1.00 53.21 H new ATOM 0 HD21 LEU A 53 4.949 0.297 -2.954 1.00 71.34 H new ATOM 0 HD22 LEU A 53 5.380 1.698 -3.963 1.00 71.34 H new ATOM 0 HD23 LEU A 53 4.765 1.946 -2.312 1.00 71.34 H new ATOM 833 N ARG A 54 1.465 5.513 -4.085 1.00 53.43 N ATOM 834 CA ARG A 54 1.236 6.849 -4.619 1.00 75.22 C ATOM 835 C ARG A 54 1.690 7.917 -3.630 1.00 55.33 C ATOM 836 O ARG A 54 2.095 9.010 -4.021 1.00 21.32 O ATOM 837 CB ARG A 54 -0.245 7.042 -4.952 1.00 52.10 C ATOM 838 CG ARG A 54 -0.661 8.500 -5.052 1.00 21.14 C ATOM 839 CD ARG A 54 -2.059 8.641 -5.636 1.00 34.13 C ATOM 840 NE ARG A 54 -2.166 8.017 -6.952 1.00 64.33 N ATOM 841 CZ ARG A 54 -3.325 7.758 -7.549 1.00 75.22 C ATOM 842 NH1 ARG A 54 -4.468 8.068 -6.950 1.00 21.14 N ATOM 843 NH2 ARG A 54 -3.343 7.189 -8.748 1.00 50.52 N ATOM 0 H ARG A 54 0.705 4.855 -4.255 1.00 53.43 H new ATOM 0 HA ARG A 54 1.823 6.953 -5.532 1.00 75.22 H new ATOM 0 HB2 ARG A 54 -0.464 6.545 -5.897 1.00 52.10 H new ATOM 0 HB3 ARG A 54 -0.848 6.553 -4.187 1.00 52.10 H new ATOM 0 HG2 ARG A 54 -0.631 8.957 -4.063 1.00 21.14 H new ATOM 0 HG3 ARG A 54 0.051 9.041 -5.675 1.00 21.14 H new ATOM 0 HD2 ARG A 54 -2.783 8.187 -4.959 1.00 34.13 H new ATOM 0 HD3 ARG A 54 -2.315 9.698 -5.714 1.00 34.13 H new ATOM 0 HE ARG A 54 -1.305 7.767 -7.439 1.00 64.33 H new ATOM 0 HH11 ARG A 54 -4.459 8.506 -6.029 1.00 21.14 H new ATOM 0 HH12 ARG A 54 -5.356 7.868 -7.411 1.00 21.14 H new ATOM 0 HH21 ARG A 54 -2.467 6.950 -9.212 1.00 50.52 H new ATOM 0 HH22 ARG A 54 -4.233 6.991 -9.205 1.00 50.52 H new ATOM 857 N GLY A 55 1.618 7.591 -2.342 1.00 11.24 N ATOM 858 CA GLY A 55 2.025 8.534 -1.315 1.00 43.02 C ATOM 859 C GLY A 55 3.445 8.298 -0.842 1.00 51.21 C ATOM 860 O GLY A 55 4.089 9.206 -0.316 1.00 2.52 O ATOM 0 H GLY A 55 1.286 6.692 -1.992 1.00 11.24 H new ATOM 0 HA2 GLY A 55 1.938 9.549 -1.703 1.00 43.02 H new ATOM 0 HA3 GLY A 55 1.345 8.458 -0.466 1.00 43.02 H new ATOM 864 N ILE A 56 3.934 7.076 -1.026 1.00 44.30 N ATOM 865 CA ILE A 56 5.287 6.725 -0.613 1.00 24.33 C ATOM 866 C ILE A 56 6.271 6.876 -1.769 1.00 44.41 C ATOM 867 O ILE A 56 7.454 6.565 -1.633 1.00 13.13 O ATOM 868 CB ILE A 56 5.356 5.282 -0.080 1.00 41.10 C ATOM 869 CG1 ILE A 56 4.231 5.032 0.927 1.00 2.04 C ATOM 870 CG2 ILE A 56 6.712 5.017 0.556 1.00 32.21 C ATOM 871 CD1 ILE A 56 3.604 3.661 0.805 1.00 24.44 C ATOM 0 H ILE A 56 3.413 6.313 -1.458 1.00 44.30 H new ATOM 0 HA ILE A 56 5.562 7.413 0.187 1.00 24.33 H new ATOM 0 HB ILE A 56 5.228 4.595 -0.917 1.00 41.10 H new ATOM 0 HG12 ILE A 56 4.624 5.154 1.936 1.00 2.04 H new ATOM 0 HG13 ILE A 56 3.459 5.789 0.792 1.00 2.04 H new ATOM 0 HG21 ILE A 56 6.745 3.993 0.928 1.00 32.21 H new ATOM 0 HG22 ILE A 56 7.496 5.159 -0.187 1.00 32.21 H new ATOM 0 HG23 ILE A 56 6.867 5.709 1.384 1.00 32.21 H new ATOM 0 HD11 ILE A 56 2.815 3.554 1.549 1.00 24.44 H new ATOM 0 HD12 ILE A 56 3.181 3.542 -0.192 1.00 24.44 H new ATOM 0 HD13 ILE A 56 4.364 2.897 0.970 1.00 24.44 H new ATOM 883 N SER A 57 5.774 7.358 -2.903 1.00 14.20 N ATOM 884 CA SER A 57 6.609 7.550 -4.082 1.00 30.44 C ATOM 885 C SER A 57 6.397 8.938 -4.680 1.00 12.30 C ATOM 886 O SER A 57 6.596 9.147 -5.876 1.00 64.50 O ATOM 887 CB SER A 57 6.300 6.478 -5.131 1.00 42.43 C ATOM 888 OG SER A 57 7.026 6.710 -6.326 1.00 55.21 O ATOM 0 H SER A 57 4.797 7.623 -3.030 1.00 14.20 H new ATOM 0 HA SER A 57 7.651 7.461 -3.776 1.00 30.44 H new ATOM 0 HB2 SER A 57 6.551 5.494 -4.735 1.00 42.43 H new ATOM 0 HB3 SER A 57 5.231 6.472 -5.346 1.00 42.43 H new ATOM 0 HG SER A 57 6.799 7.595 -6.680 1.00 55.21 H new ATOM 894 N ILE A 58 5.992 9.882 -3.837 1.00 75.40 N ATOM 895 CA ILE A 58 5.754 11.250 -4.280 1.00 53.00 C ATOM 896 C ILE A 58 7.042 11.900 -4.772 1.00 31.24 C ATOM 897 O ILE A 58 7.428 11.737 -5.930 1.00 12.52 O ATOM 898 CB ILE A 58 5.157 12.110 -3.151 1.00 71.41 C ATOM 899 CG1 ILE A 58 3.712 11.694 -2.871 1.00 71.53 C ATOM 900 CG2 ILE A 58 5.227 13.586 -3.516 1.00 73.15 C ATOM 901 CD1 ILE A 58 2.744 12.106 -3.958 1.00 65.42 C ATOM 0 H ILE A 58 5.822 9.724 -2.844 1.00 75.40 H new ATOM 0 HA ILE A 58 5.040 11.197 -5.102 1.00 53.00 H new ATOM 0 HB ILE A 58 5.743 11.950 -2.246 1.00 71.41 H new ATOM 0 HG12 ILE A 58 3.671 10.612 -2.750 1.00 71.53 H new ATOM 0 HG13 ILE A 58 3.393 12.133 -1.926 1.00 71.53 H new ATOM 0 HG21 ILE A 58 4.801 14.181 -2.708 1.00 73.15 H new ATOM 0 HG22 ILE A 58 6.267 13.874 -3.670 1.00 73.15 H new ATOM 0 HG23 ILE A 58 4.663 13.761 -4.432 1.00 73.15 H new ATOM 0 HD11 ILE A 58 1.739 11.779 -3.693 1.00 65.42 H new ATOM 0 HD12 ILE A 58 2.756 13.191 -4.064 1.00 65.42 H new ATOM 0 HD13 ILE A 58 3.039 11.646 -4.901 1.00 65.42 H new ATOM 1060 N TRP A 70 6.080 20.017 6.354 1.00 54.03 N ATOM 1061 CA TRP A 70 6.530 18.694 5.933 1.00 13.13 C ATOM 1062 C TRP A 70 6.541 17.724 7.109 1.00 41.33 C ATOM 1063 O TRP A 70 6.451 16.511 6.925 1.00 75.33 O ATOM 1064 CB TRP A 70 7.927 18.781 5.316 1.00 1.41 C ATOM 1065 CG TRP A 70 7.912 19.162 3.867 1.00 31.14 C ATOM 1066 CD1 TRP A 70 8.051 20.418 3.349 1.00 30.22 C ATOM 1067 CD2 TRP A 70 7.749 18.280 2.750 1.00 11.34 C ATOM 1068 NE1 TRP A 70 7.983 20.370 1.977 1.00 23.13 N ATOM 1069 CE2 TRP A 70 7.800 19.071 1.586 1.00 31.40 C ATOM 1070 CE3 TRP A 70 7.569 16.902 2.622 1.00 30.11 C ATOM 1071 CZ2 TRP A 70 7.674 18.525 0.311 1.00 63.22 C ATOM 1072 CZ3 TRP A 70 7.443 16.362 1.356 1.00 73.44 C ATOM 1073 CH2 TRP A 70 7.497 17.172 0.214 1.00 34.21 C ATOM 0 HA TRP A 70 5.832 18.321 5.184 1.00 13.13 H new ATOM 0 HB2 TRP A 70 8.517 19.511 5.870 1.00 1.41 H new ATOM 0 HB3 TRP A 70 8.426 17.818 5.426 1.00 1.41 H new ATOM 0 HD1 TRP A 70 8.193 21.316 3.931 1.00 30.22 H new ATOM 0 HE1 TRP A 70 8.057 21.172 1.352 1.00 23.13 H new ATOM 0 HE3 TRP A 70 7.529 16.269 3.496 1.00 30.11 H new ATOM 0 HZ2 TRP A 70 7.715 19.148 -0.570 1.00 63.22 H new ATOM 0 HZ3 TRP A 70 7.300 15.297 1.245 1.00 73.44 H new ATOM 0 HH2 TRP A 70 7.397 16.720 -0.762 1.00 34.21 H new ATOM 1084 N GLU A 71 6.652 18.266 8.319 1.00 73.40 N ATOM 1085 CA GLU A 71 6.675 17.445 9.523 1.00 3.34 C ATOM 1086 C GLU A 71 5.513 16.455 9.530 1.00 5.31 C ATOM 1087 O GLU A 71 5.718 15.242 9.530 1.00 40.35 O ATOM 1088 CB GLU A 71 6.614 18.329 10.770 1.00 42.42 C ATOM 1089 CG GLU A 71 6.196 17.582 12.027 1.00 1.02 C ATOM 1090 CD GLU A 71 6.098 18.489 13.238 1.00 2.42 C ATOM 1091 OE1 GLU A 71 5.322 19.467 13.186 1.00 35.50 O ATOM 1092 OE2 GLU A 71 6.797 18.222 14.238 1.00 40.34 O ATOM 0 H GLU A 71 6.727 19.269 8.490 1.00 73.40 H new ATOM 0 HA GLU A 71 7.608 16.882 9.530 1.00 3.34 H new ATOM 0 HB2 GLU A 71 7.593 18.779 10.934 1.00 42.42 H new ATOM 0 HB3 GLU A 71 5.913 19.145 10.593 1.00 42.42 H new ATOM 0 HG2 GLU A 71 5.232 17.103 11.857 1.00 1.02 H new ATOM 0 HG3 GLU A 71 6.915 16.788 12.229 1.00 1.02 H new ATOM 1100 N SER A 72 4.293 16.984 9.537 1.00 35.24 N ATOM 1101 CA SER A 72 3.098 16.149 9.549 1.00 20.25 C ATOM 1102 C SER A 72 3.121 15.154 8.391 1.00 45.54 C ATOM 1103 O SER A 72 2.847 13.969 8.572 1.00 72.12 O ATOM 1104 CB SER A 72 1.842 17.018 9.464 1.00 50.41 C ATOM 1105 OG SER A 72 1.938 18.136 10.330 1.00 43.43 O ATOM 0 H SER A 72 4.107 17.987 9.535 1.00 35.24 H new ATOM 0 HA SER A 72 3.082 15.592 10.486 1.00 20.25 H new ATOM 0 HB2 SER A 72 1.700 17.359 8.438 1.00 50.41 H new ATOM 0 HB3 SER A 72 0.966 16.424 9.726 1.00 50.41 H new ATOM 0 HG SER A 72 1.124 18.677 10.257 1.00 43.43 H new ATOM 1111 N ALA A 73 3.447 15.648 7.201 1.00 23.15 N ATOM 1112 CA ALA A 73 3.507 14.805 6.014 1.00 74.14 C ATOM 1113 C ALA A 73 4.488 13.654 6.207 1.00 32.25 C ATOM 1114 O ALA A 73 4.300 12.567 5.662 1.00 13.00 O ATOM 1115 CB ALA A 73 3.890 15.632 4.797 1.00 13.04 C ATOM 0 H ALA A 73 3.674 16.628 7.034 1.00 23.15 H new ATOM 0 HA ALA A 73 2.517 14.379 5.851 1.00 74.14 H new ATOM 0 HB1 ALA A 73 3.931 14.989 3.918 1.00 13.04 H new ATOM 0 HB2 ALA A 73 3.147 16.414 4.640 1.00 13.04 H new ATOM 0 HB3 ALA A 73 4.867 16.087 4.959 1.00 13.04 H new ATOM 1121 N ARG A 74 5.538 13.902 6.984 1.00 44.44 N ATOM 1122 CA ARG A 74 6.552 12.887 7.248 1.00 65.43 C ATOM 1123 C ARG A 74 6.036 11.849 8.240 1.00 23.03 C ATOM 1124 O ARG A 74 6.484 10.703 8.240 1.00 53.54 O ATOM 1125 CB ARG A 74 7.826 13.537 7.788 1.00 22.14 C ATOM 1126 CG ARG A 74 8.606 14.313 6.739 1.00 23.32 C ATOM 1127 CD ARG A 74 9.634 15.236 7.377 1.00 43.45 C ATOM 1128 NE ARG A 74 10.993 14.725 7.232 1.00 13.11 N ATOM 1129 CZ ARG A 74 12.035 15.205 7.902 1.00 44.52 C ATOM 1130 NH1 ARG A 74 11.872 16.203 8.760 1.00 10.31 N ATOM 1131 NH2 ARG A 74 13.242 14.689 7.715 1.00 71.55 N ATOM 0 H ARG A 74 5.709 14.797 7.442 1.00 44.44 H new ATOM 0 HA ARG A 74 6.780 12.384 6.309 1.00 65.43 H new ATOM 0 HB2 ARG A 74 7.563 14.210 8.604 1.00 22.14 H new ATOM 0 HB3 ARG A 74 8.469 12.763 8.208 1.00 22.14 H new ATOM 0 HG2 ARG A 74 9.108 13.616 6.068 1.00 23.32 H new ATOM 0 HG3 ARG A 74 7.917 14.899 6.132 1.00 23.32 H new ATOM 0 HD2 ARG A 74 9.567 16.223 6.920 1.00 43.45 H new ATOM 0 HD3 ARG A 74 9.404 15.358 8.435 1.00 43.45 H new ATOM 0 HE ARG A 74 11.152 13.957 6.580 1.00 13.11 H new ATOM 0 HH11 ARG A 74 10.945 16.603 8.906 1.00 10.31 H new ATOM 0 HH12 ARG A 74 12.673 16.570 9.273 1.00 10.31 H new ATOM 0 HH21 ARG A 74 13.372 13.922 7.056 1.00 71.55 H new ATOM 0 HH22 ARG A 74 14.040 15.059 8.231 1.00 71.55 H new ATOM 1145 N GLN A 75 5.095 12.260 9.083 1.00 41.51 N ATOM 1146 CA GLN A 75 4.521 11.365 10.081 1.00 42.54 C ATOM 1147 C GLN A 75 3.497 10.428 9.448 1.00 23.23 C ATOM 1148 O GLN A 75 3.507 9.224 9.696 1.00 32.11 O ATOM 1149 CB GLN A 75 3.864 12.172 11.204 1.00 22.53 C ATOM 1150 CG GLN A 75 4.812 12.507 12.344 1.00 73.03 C ATOM 1151 CD GLN A 75 5.110 11.309 13.225 1.00 42.13 C ATOM 1152 OE1 GLN A 75 4.364 11.008 14.157 1.00 60.12 O ATOM 1153 NE2 GLN A 75 6.206 10.619 12.934 1.00 72.53 N ATOM 0 H GLN A 75 4.714 13.206 9.095 1.00 41.51 H new ATOM 0 HA GLN A 75 5.328 10.763 10.499 1.00 42.54 H new ATOM 0 HB2 GLN A 75 3.465 13.098 10.790 1.00 22.53 H new ATOM 0 HB3 GLN A 75 3.018 11.609 11.599 1.00 22.53 H new ATOM 0 HG2 GLN A 75 5.745 12.893 11.934 1.00 73.03 H new ATOM 0 HG3 GLN A 75 4.378 13.301 12.951 1.00 73.03 H new ATOM 0 HE21 GLN A 75 6.796 10.904 12.152 1.00 72.53 H new ATOM 0 HE22 GLN A 75 6.458 9.803 13.492 1.00 72.53 H new ATOM 1162 N MET A 76 2.616 10.991 8.628 1.00 41.04 N ATOM 1163 CA MET A 76 1.585 10.204 7.958 1.00 22.22 C ATOM 1164 C MET A 76 2.209 9.218 6.975 1.00 62.32 C ATOM 1165 O MET A 76 1.576 8.238 6.581 1.00 43.14 O ATOM 1166 CB MET A 76 0.606 11.124 7.225 1.00 12.35 C ATOM 1167 CG MET A 76 -0.057 12.149 8.130 1.00 43.12 C ATOM 1168 SD MET A 76 -0.093 13.798 7.403 1.00 12.31 S ATOM 1169 CE MET A 76 -0.892 13.460 5.836 1.00 32.02 C ATOM 0 H MET A 76 2.594 11.987 8.411 1.00 41.04 H new ATOM 0 HA MET A 76 1.042 9.640 8.716 1.00 22.22 H new ATOM 0 HB2 MET A 76 1.137 11.644 6.428 1.00 12.35 H new ATOM 0 HB3 MET A 76 -0.165 10.517 6.751 1.00 12.35 H new ATOM 0 HG2 MET A 76 -1.076 11.830 8.348 1.00 43.12 H new ATOM 0 HG3 MET A 76 0.475 12.187 9.080 1.00 43.12 H new ATOM 0 HE1 MET A 76 -1.035 14.393 5.292 1.00 32.02 H new ATOM 0 HE2 MET A 76 -0.268 12.788 5.247 1.00 32.02 H new ATOM 0 HE3 MET A 76 -1.860 12.992 6.015 1.00 32.02 H new ATOM 1179 N GLN A 77 3.450 9.485 6.582 1.00 64.33 N ATOM 1180 CA GLN A 77 4.156 8.621 5.643 1.00 63.34 C ATOM 1181 C GLN A 77 4.750 7.413 6.358 1.00 15.45 C ATOM 1182 O GLN A 77 4.393 6.271 6.071 1.00 23.51 O ATOM 1183 CB GLN A 77 5.261 9.402 4.930 1.00 14.45 C ATOM 1184 CG GLN A 77 4.927 9.752 3.489 1.00 51.24 C ATOM 1185 CD GLN A 77 6.015 10.567 2.819 1.00 62.25 C ATOM 1186 OE1 GLN A 77 6.948 11.034 3.472 1.00 72.20 O ATOM 1187 NE2 GLN A 77 5.901 10.742 1.507 1.00 20.12 N ATOM 0 H GLN A 77 3.987 10.292 6.899 1.00 64.33 H new ATOM 0 HA GLN A 77 3.438 8.266 4.904 1.00 63.34 H new ATOM 0 HB2 GLN A 77 5.459 10.321 5.482 1.00 14.45 H new ATOM 0 HB3 GLN A 77 6.179 8.815 4.949 1.00 14.45 H new ATOM 0 HG2 GLN A 77 4.766 8.834 2.924 1.00 51.24 H new ATOM 0 HG3 GLN A 77 3.991 10.311 3.462 1.00 51.24 H new ATOM 0 HE21 GLN A 77 5.111 10.337 1.005 1.00 20.12 H new ATOM 0 HE22 GLN A 77 6.604 11.282 1.001 1.00 20.12 H new ATOM 1196 N GLN A 78 5.662 7.672 7.290 1.00 23.03 N ATOM 1197 CA GLN A 78 6.308 6.605 8.045 1.00 75.43 C ATOM 1198 C GLN A 78 5.294 5.545 8.465 1.00 32.32 C ATOM 1199 O GLN A 78 5.629 4.367 8.593 1.00 23.31 O ATOM 1200 CB GLN A 78 7.007 7.175 9.281 1.00 22.32 C ATOM 1201 CG GLN A 78 8.376 6.567 9.539 1.00 42.24 C ATOM 1202 CD GLN A 78 8.514 6.020 10.947 1.00 2.14 C ATOM 1203 OE1 GLN A 78 7.638 6.214 11.790 1.00 4.02 O ATOM 1204 NE2 GLN A 78 9.618 5.330 11.209 1.00 41.22 N ATOM 0 H GLN A 78 5.970 8.612 7.540 1.00 23.03 H new ATOM 0 HA GLN A 78 7.051 6.137 7.399 1.00 75.43 H new ATOM 0 HB2 GLN A 78 7.114 8.253 9.163 1.00 22.32 H new ATOM 0 HB3 GLN A 78 6.375 7.011 10.154 1.00 22.32 H new ATOM 0 HG2 GLN A 78 8.555 5.765 8.822 1.00 42.24 H new ATOM 0 HG3 GLN A 78 9.143 7.323 9.370 1.00 42.24 H new ATOM 0 HE21 GLN A 78 10.319 5.193 10.481 1.00 41.22 H new ATOM 0 HE22 GLN A 78 9.765 4.937 12.139 1.00 41.22 H new ATOM 1213 N LYS A 79 4.054 5.971 8.677 1.00 51.21 N ATOM 1214 CA LYS A 79 2.990 5.059 9.082 1.00 60.21 C ATOM 1215 C LYS A 79 2.600 4.135 7.933 1.00 15.35 C ATOM 1216 O LYS A 79 2.654 2.913 8.062 1.00 40.50 O ATOM 1217 CB LYS A 79 1.768 5.849 9.554 1.00 51.15 C ATOM 1218 CG LYS A 79 0.669 4.975 10.139 1.00 24.45 C ATOM 1219 CD LYS A 79 0.671 5.020 11.657 1.00 62.24 C ATOM 1220 CE LYS A 79 -0.717 4.765 12.223 1.00 40.32 C ATOM 1221 NZ LYS A 79 -1.271 5.972 12.898 1.00 14.45 N ATOM 0 H LYS A 79 3.760 6.942 8.575 1.00 51.21 H new ATOM 0 HA LYS A 79 3.361 4.448 9.905 1.00 60.21 H new ATOM 0 HB2 LYS A 79 2.082 6.575 10.304 1.00 51.15 H new ATOM 0 HB3 LYS A 79 1.364 6.414 8.714 1.00 51.15 H new ATOM 0 HG2 LYS A 79 -0.299 5.308 9.765 1.00 24.45 H new ATOM 0 HG3 LYS A 79 0.804 3.946 9.804 1.00 24.45 H new ATOM 0 HD2 LYS A 79 1.365 4.274 12.043 1.00 62.24 H new ATOM 0 HD3 LYS A 79 1.029 5.993 11.993 1.00 62.24 H new ATOM 0 HE2 LYS A 79 -1.386 4.459 11.419 1.00 40.32 H new ATOM 0 HE3 LYS A 79 -0.674 3.939 12.933 1.00 40.32 H new ATOM 0 HZ1 LYS A 79 -2.218 5.758 13.270 1.00 14.45 H new ATOM 0 HZ2 LYS A 79 -0.646 6.249 13.681 1.00 14.45 H new ATOM 0 HZ3 LYS A 79 -1.337 6.753 12.214 1.00 14.45 H new ATOM 1235 N MET A 80 2.209 4.728 6.809 1.00 12.12 N ATOM 1236 CA MET A 80 1.813 3.956 5.638 1.00 72.44 C ATOM 1237 C MET A 80 2.858 2.895 5.305 1.00 13.22 C ATOM 1238 O MET A 80 2.532 1.720 5.135 1.00 1.03 O ATOM 1239 CB MET A 80 1.609 4.881 4.436 1.00 42.51 C ATOM 1240 CG MET A 80 0.310 5.670 4.489 1.00 31.14 C ATOM 1241 SD MET A 80 -0.277 6.150 2.854 1.00 5.45 S ATOM 1242 CE MET A 80 0.903 7.430 2.433 1.00 34.23 C ATOM 0 H MET A 80 2.158 5.739 6.685 1.00 12.12 H new ATOM 0 HA MET A 80 0.873 3.455 5.867 1.00 72.44 H new ATOM 0 HB2 MET A 80 2.445 5.578 4.378 1.00 42.51 H new ATOM 0 HB3 MET A 80 1.626 4.286 3.523 1.00 42.51 H new ATOM 0 HG2 MET A 80 -0.454 5.071 4.984 1.00 31.14 H new ATOM 0 HG3 MET A 80 0.457 6.564 5.095 1.00 31.14 H new ATOM 0 HE1 MET A 80 0.476 8.082 1.671 1.00 34.23 H new ATOM 0 HE2 MET A 80 1.137 8.016 3.322 1.00 34.23 H new ATOM 0 HE3 MET A 80 1.815 6.972 2.050 1.00 34.23 H new ATOM 1252 N LYS A 81 4.114 3.317 5.215 1.00 10.32 N ATOM 1253 CA LYS A 81 5.208 2.404 4.906 1.00 72.40 C ATOM 1254 C LYS A 81 5.168 1.178 5.811 1.00 51.32 C ATOM 1255 O LYS A 81 5.187 0.043 5.336 1.00 40.31 O ATOM 1256 CB LYS A 81 6.553 3.117 5.056 1.00 5.32 C ATOM 1257 CG LYS A 81 6.965 3.907 3.825 1.00 74.30 C ATOM 1258 CD LYS A 81 7.693 5.186 4.199 1.00 54.03 C ATOM 1259 CE LYS A 81 9.202 5.000 4.161 1.00 11.14 C ATOM 1260 NZ LYS A 81 9.805 5.079 5.521 1.00 62.31 N ATOM 0 H LYS A 81 4.400 4.286 5.352 1.00 10.32 H new ATOM 0 HA LYS A 81 5.091 2.075 3.874 1.00 72.40 H new ATOM 0 HB2 LYS A 81 6.503 3.792 5.910 1.00 5.32 H new ATOM 0 HB3 LYS A 81 7.323 2.378 5.278 1.00 5.32 H new ATOM 0 HG2 LYS A 81 7.609 3.292 3.196 1.00 74.30 H new ATOM 0 HG3 LYS A 81 6.081 4.150 3.235 1.00 74.30 H new ATOM 0 HD2 LYS A 81 7.406 5.983 3.513 1.00 54.03 H new ATOM 0 HD3 LYS A 81 7.389 5.500 5.198 1.00 54.03 H new ATOM 0 HE2 LYS A 81 9.438 4.034 3.715 1.00 11.14 H new ATOM 0 HE3 LYS A 81 9.646 5.763 3.522 1.00 11.14 H new ATOM 0 HZ1 LYS A 81 10.834 4.947 5.453 1.00 62.31 H new ATOM 0 HZ2 LYS A 81 9.602 6.010 5.937 1.00 62.31 H new ATOM 0 HZ3 LYS A 81 9.400 4.335 6.124 1.00 62.31 H new ATOM 1274 N GLU A 82 5.108 1.415 7.119 1.00 32.11 N ATOM 1275 CA GLU A 82 5.065 0.328 8.091 1.00 24.02 C ATOM 1276 C GLU A 82 3.780 -0.481 7.943 1.00 71.22 C ATOM 1277 O GLU A 82 3.686 -1.613 8.419 1.00 3.53 O ATOM 1278 CB GLU A 82 5.169 0.882 9.513 1.00 31.11 C ATOM 1279 CG GLU A 82 6.600 1.077 9.986 1.00 72.11 C ATOM 1280 CD GLU A 82 7.404 -0.208 9.952 1.00 2.15 C ATOM 1281 OE1 GLU A 82 8.487 -0.212 9.327 1.00 54.20 O ATOM 1282 OE2 GLU A 82 6.954 -1.207 10.548 1.00 15.31 O ATOM 0 H GLU A 82 5.088 2.349 7.529 1.00 32.11 H new ATOM 0 HA GLU A 82 5.914 -0.329 7.901 1.00 24.02 H new ATOM 0 HB2 GLU A 82 4.646 1.837 9.561 1.00 31.11 H new ATOM 0 HB3 GLU A 82 4.658 0.204 10.197 1.00 31.11 H new ATOM 0 HG2 GLU A 82 7.088 1.823 9.359 1.00 72.11 H new ATOM 0 HG3 GLU A 82 6.593 1.470 11.003 1.00 72.11 H new ATOM 1290 N THR A 83 2.789 0.106 7.277 1.00 12.24 N ATOM 1291 CA THR A 83 1.509 -0.558 7.067 1.00 35.22 C ATOM 1292 C THR A 83 1.497 -1.321 5.746 1.00 54.20 C ATOM 1293 O THR A 83 0.754 -2.290 5.586 1.00 34.31 O ATOM 1294 CB THR A 83 0.345 0.450 7.075 1.00 63.20 C ATOM 1295 OG1 THR A 83 -0.331 0.408 8.336 1.00 71.21 O ATOM 1296 CG2 THR A 83 -0.640 0.148 5.955 1.00 4.12 C ATOM 0 H THR A 83 2.850 1.041 6.874 1.00 12.24 H new ATOM 0 HA THR A 83 1.377 -1.259 7.891 1.00 35.22 H new ATOM 0 HB THR A 83 0.756 1.447 6.917 1.00 63.20 H new ATOM 0 HG1 THR A 83 -1.007 1.117 8.369 1.00 71.21 H new ATOM 0 HG21 THR A 83 -1.454 0.873 5.981 1.00 4.12 H new ATOM 0 HG22 THR A 83 -0.129 0.210 4.994 1.00 4.12 H new ATOM 0 HG23 THR A 83 -1.044 -0.856 6.087 1.00 4.12 H new ATOM 1304 N LEU A 84 2.324 -0.881 4.806 1.00 11.11 N ATOM 1305 CA LEU A 84 2.409 -1.524 3.499 1.00 20.31 C ATOM 1306 C LEU A 84 2.925 -2.953 3.628 1.00 54.22 C ATOM 1307 O LEU A 84 2.250 -3.905 3.236 1.00 2.23 O ATOM 1308 CB LEU A 84 3.324 -0.721 2.571 1.00 43.44 C ATOM 1309 CG LEU A 84 4.172 -1.535 1.596 1.00 13.52 C ATOM 1310 CD1 LEU A 84 3.287 -2.285 0.614 1.00 64.53 C ATOM 1311 CD2 LEU A 84 5.148 -0.632 0.855 1.00 11.23 C ATOM 0 H LEU A 84 2.946 -0.081 4.924 1.00 11.11 H new ATOM 0 HA LEU A 84 1.407 -1.556 3.072 1.00 20.31 H new ATOM 0 HB2 LEU A 84 2.708 -0.030 1.996 1.00 43.44 H new ATOM 0 HB3 LEU A 84 3.992 -0.117 3.186 1.00 43.44 H new ATOM 0 HG LEU A 84 4.745 -2.266 2.167 1.00 13.52 H new ATOM 0 HD11 LEU A 84 3.910 -2.859 -0.072 1.00 64.53 H new ATOM 0 HD12 LEU A 84 2.630 -2.962 1.160 1.00 64.53 H new ATOM 0 HD13 LEU A 84 2.686 -1.573 0.049 1.00 64.53 H new ATOM 0 HD21 LEU A 84 5.744 -1.229 0.165 1.00 11.23 H new ATOM 0 HD22 LEU A 84 4.594 0.122 0.297 1.00 11.23 H new ATOM 0 HD23 LEU A 84 5.806 -0.142 1.572 1.00 11.23 H new ATOM 1323 N GLN A 85 4.126 -3.095 4.181 1.00 53.04 N ATOM 1324 CA GLN A 85 4.730 -4.409 4.363 1.00 31.25 C ATOM 1325 C GLN A 85 3.782 -5.349 5.098 1.00 54.12 C ATOM 1326 O GLN A 85 3.677 -6.527 4.762 1.00 53.23 O ATOM 1327 CB GLN A 85 6.046 -4.285 5.135 1.00 14.02 C ATOM 1328 CG GLN A 85 5.857 -4.068 6.628 1.00 12.51 C ATOM 1329 CD GLN A 85 7.122 -3.593 7.314 1.00 44.43 C ATOM 1330 OE1 GLN A 85 7.989 -2.984 6.688 1.00 2.30 O ATOM 1331 NE2 GLN A 85 7.233 -3.868 8.608 1.00 14.53 N ATOM 0 H GLN A 85 4.698 -2.317 4.510 1.00 53.04 H new ATOM 0 HA GLN A 85 4.932 -4.827 3.377 1.00 31.25 H new ATOM 0 HB2 GLN A 85 6.636 -5.188 4.979 1.00 14.02 H new ATOM 0 HB3 GLN A 85 6.621 -3.455 4.725 1.00 14.02 H new ATOM 0 HG2 GLN A 85 5.065 -3.336 6.787 1.00 12.51 H new ATOM 0 HG3 GLN A 85 5.527 -5.000 7.088 1.00 12.51 H new ATOM 0 HE21 GLN A 85 6.489 -4.376 9.087 1.00 14.53 H new ATOM 0 HE22 GLN A 85 8.062 -3.572 9.123 1.00 14.53 H new ATOM 1340 N ASN A 86 3.094 -4.819 6.106 1.00 62.34 N ATOM 1341 CA ASN A 86 2.155 -5.612 6.890 1.00 64.42 C ATOM 1342 C ASN A 86 0.967 -6.049 6.037 1.00 20.54 C ATOM 1343 O ASN A 86 0.244 -6.980 6.391 1.00 53.12 O ATOM 1344 CB ASN A 86 1.662 -4.810 8.096 1.00 53.21 C ATOM 1345 CG ASN A 86 1.803 -5.577 9.397 1.00 74.04 C ATOM 1346 OD1 ASN A 86 2.914 -5.858 9.847 1.00 53.24 O ATOM 1347 ND2 ASN A 86 0.674 -5.919 10.007 1.00 33.52 N ATOM 0 H ASN A 86 3.170 -3.845 6.398 1.00 62.34 H new ATOM 0 HA ASN A 86 2.675 -6.503 7.241 1.00 64.42 H new ATOM 0 HB2 ASN A 86 2.224 -3.878 8.164 1.00 53.21 H new ATOM 0 HB3 ASN A 86 0.616 -4.541 7.947 1.00 53.21 H new ATOM 0 HD21 ASN A 86 0.705 -6.436 10.886 1.00 33.52 H new ATOM 0 HD22 ASN A 86 -0.225 -5.665 9.597 1.00 33.52 H new ATOM 1354 N VAL A 87 0.773 -5.371 4.910 1.00 23.32 N ATOM 1355 CA VAL A 87 -0.325 -5.689 4.006 1.00 22.45 C ATOM 1356 C VAL A 87 0.129 -6.644 2.906 1.00 4.21 C ATOM 1357 O VAL A 87 -0.421 -7.735 2.751 1.00 10.11 O ATOM 1358 CB VAL A 87 -0.907 -4.418 3.358 1.00 11.22 C ATOM 1359 CG1 VAL A 87 -1.620 -4.759 2.059 1.00 52.31 C ATOM 1360 CG2 VAL A 87 -1.845 -3.711 4.323 1.00 72.30 C ATOM 0 H VAL A 87 1.363 -4.598 4.602 1.00 23.32 H new ATOM 0 HA VAL A 87 -1.099 -6.169 4.605 1.00 22.45 H new ATOM 0 HB VAL A 87 -0.086 -3.741 3.125 1.00 11.22 H new ATOM 0 HG11 VAL A 87 -2.024 -3.849 1.616 1.00 52.31 H new ATOM 0 HG12 VAL A 87 -0.914 -5.217 1.366 1.00 52.31 H new ATOM 0 HG13 VAL A 87 -2.433 -5.456 2.262 1.00 52.31 H new ATOM 0 HG21 VAL A 87 -2.247 -2.815 3.849 1.00 72.30 H new ATOM 0 HG22 VAL A 87 -2.664 -4.379 4.590 1.00 72.30 H new ATOM 0 HG23 VAL A 87 -1.298 -3.431 5.223 1.00 72.30 H new ATOM 1370 N ARG A 88 1.136 -6.227 2.146 1.00 41.53 N ATOM 1371 CA ARG A 88 1.663 -7.045 1.061 1.00 63.34 C ATOM 1372 C ARG A 88 1.717 -8.515 1.465 1.00 20.34 C ATOM 1373 O ARG A 88 1.618 -9.407 0.621 1.00 2.34 O ATOM 1374 CB ARG A 88 3.059 -6.562 0.661 1.00 41.25 C ATOM 1375 CG ARG A 88 3.186 -6.216 -0.813 1.00 73.22 C ATOM 1376 CD ARG A 88 4.630 -5.933 -1.196 1.00 64.22 C ATOM 1377 NE ARG A 88 5.022 -6.642 -2.412 1.00 63.01 N ATOM 1378 CZ ARG A 88 5.076 -7.965 -2.507 1.00 13.12 C ATOM 1379 NH1 ARG A 88 4.766 -8.721 -1.463 1.00 0.31 N ATOM 1380 NH2 ARG A 88 5.443 -8.536 -3.647 1.00 5.14 N ATOM 0 H ARG A 88 1.603 -5.328 2.262 1.00 41.53 H new ATOM 0 HA ARG A 88 0.994 -6.946 0.207 1.00 63.34 H new ATOM 0 HB2 ARG A 88 3.314 -5.684 1.255 1.00 41.25 H new ATOM 0 HB3 ARG A 88 3.786 -7.336 0.908 1.00 41.25 H new ATOM 0 HG2 ARG A 88 2.803 -7.040 -1.416 1.00 73.22 H new ATOM 0 HG3 ARG A 88 2.571 -5.344 -1.038 1.00 73.22 H new ATOM 0 HD2 ARG A 88 4.763 -4.861 -1.342 1.00 64.22 H new ATOM 0 HD3 ARG A 88 5.287 -6.227 -0.377 1.00 64.22 H new ATOM 0 HE ARG A 88 5.268 -6.090 -3.234 1.00 63.01 H new ATOM 0 HH11 ARG A 88 4.485 -8.286 -0.584 1.00 0.31 H new ATOM 0 HH12 ARG A 88 4.808 -9.737 -1.539 1.00 0.31 H new ATOM 0 HH21 ARG A 88 5.684 -7.958 -4.452 1.00 5.14 H new ATOM 0 HH22 ARG A 88 5.484 -9.553 -3.718 1.00 5.14 H new ATOM 1394 N THR A 89 1.877 -8.762 2.761 1.00 41.35 N ATOM 1395 CA THR A 89 1.946 -10.124 3.278 1.00 5.14 C ATOM 1396 C THR A 89 0.564 -10.764 3.325 1.00 70.14 C ATOM 1397 O THR A 89 0.403 -11.940 2.999 1.00 54.30 O ATOM 1398 CB THR A 89 2.563 -10.157 4.688 1.00 33.23 C ATOM 1399 OG1 THR A 89 3.486 -11.248 4.792 1.00 32.32 O ATOM 1400 CG2 THR A 89 1.483 -10.300 5.750 1.00 31.45 C ATOM 0 H THR A 89 1.961 -8.036 3.473 1.00 41.35 H new ATOM 0 HA THR A 89 2.582 -10.690 2.597 1.00 5.14 H new ATOM 0 HB THR A 89 3.089 -9.217 4.852 1.00 33.23 H new ATOM 0 HG1 THR A 89 3.876 -11.262 5.691 1.00 32.32 H new ATOM 0 HG21 THR A 89 1.944 -10.321 6.737 1.00 31.45 H new ATOM 0 HG22 THR A 89 0.797 -9.455 5.688 1.00 31.45 H new ATOM 0 HG23 THR A 89 0.933 -11.227 5.587 1.00 31.45 H new ATOM 1408 N ARG A 90 -0.432 -9.984 3.730 1.00 1.42 N ATOM 1409 CA ARG A 90 -1.802 -10.475 3.820 1.00 72.04 C ATOM 1410 C ARG A 90 -2.322 -10.890 2.448 1.00 24.33 C ATOM 1411 O ARG A 90 -2.929 -11.950 2.295 1.00 65.34 O ATOM 1412 CB ARG A 90 -2.713 -9.405 4.422 1.00 32.20 C ATOM 1413 CG ARG A 90 -2.238 -8.887 5.770 1.00 52.12 C ATOM 1414 CD ARG A 90 -2.379 -9.945 6.854 1.00 44.31 C ATOM 1415 NE ARG A 90 -1.696 -9.560 8.086 1.00 14.03 N ATOM 1416 CZ ARG A 90 -1.883 -10.169 9.251 1.00 63.03 C ATOM 1417 NH1 ARG A 90 -2.729 -11.187 9.342 1.00 42.10 N ATOM 1418 NH2 ARG A 90 -1.225 -9.761 10.329 1.00 21.43 N ATOM 0 H ARG A 90 -0.316 -9.008 4.002 1.00 1.42 H new ATOM 0 HA ARG A 90 -1.805 -11.350 4.470 1.00 72.04 H new ATOM 0 HB2 ARG A 90 -2.786 -8.569 3.726 1.00 32.20 H new ATOM 0 HB3 ARG A 90 -3.717 -9.815 4.533 1.00 32.20 H new ATOM 0 HG2 ARG A 90 -1.196 -8.577 5.695 1.00 52.12 H new ATOM 0 HG3 ARG A 90 -2.814 -8.003 6.045 1.00 52.12 H new ATOM 0 HD2 ARG A 90 -3.436 -10.112 7.062 1.00 44.31 H new ATOM 0 HD3 ARG A 90 -1.972 -10.890 6.494 1.00 44.31 H new ATOM 0 HE ARG A 90 -1.039 -8.780 8.050 1.00 14.03 H new ATOM 0 HH11 ARG A 90 -3.237 -11.503 8.516 1.00 42.10 H new ATOM 0 HH12 ARG A 90 -2.871 -11.653 10.238 1.00 42.10 H new ATOM 0 HH21 ARG A 90 -0.574 -8.978 10.263 1.00 21.43 H new ATOM 0 HH22 ARG A 90 -1.370 -10.230 11.223 1.00 21.43 H new ATOM 1432 N LEU A 91 -2.081 -10.045 1.450 1.00 30.34 N ATOM 1433 CA LEU A 91 -2.526 -10.322 0.088 1.00 14.02 C ATOM 1434 C LEU A 91 -1.887 -11.601 -0.444 1.00 35.13 C ATOM 1435 O LEU A 91 -2.463 -12.290 -1.284 1.00 51.31 O ATOM 1436 CB LEU A 91 -2.182 -9.147 -0.830 1.00 74.23 C ATOM 1437 CG LEU A 91 -2.908 -9.112 -2.175 1.00 54.33 C ATOM 1438 CD1 LEU A 91 -4.414 -9.068 -1.967 1.00 4.41 C ATOM 1439 CD2 LEU A 91 -2.446 -7.921 -2.999 1.00 32.32 C ATOM 0 H LEU A 91 -1.580 -9.163 1.559 1.00 30.34 H new ATOM 0 HA LEU A 91 -3.607 -10.458 0.106 1.00 14.02 H new ATOM 0 HB2 LEU A 91 -2.399 -8.221 -0.298 1.00 74.23 H new ATOM 0 HB3 LEU A 91 -1.109 -9.162 -1.019 1.00 74.23 H new ATOM 0 HG LEU A 91 -2.664 -10.023 -2.722 1.00 54.33 H new ATOM 0 HD11 LEU A 91 -4.914 -9.043 -2.935 1.00 4.41 H new ATOM 0 HD12 LEU A 91 -4.731 -9.954 -1.417 1.00 4.41 H new ATOM 0 HD13 LEU A 91 -4.677 -8.175 -1.400 1.00 4.41 H new ATOM 0 HD21 LEU A 91 -2.973 -7.912 -3.953 1.00 32.32 H new ATOM 0 HD22 LEU A 91 -2.660 -6.999 -2.458 1.00 32.32 H new ATOM 0 HD23 LEU A 91 -1.373 -7.996 -3.178 1.00 32.32 H new ATOM 1451 N GLU A 92 -0.694 -11.913 0.055 1.00 3.11 N ATOM 1452 CA GLU A 92 0.021 -13.110 -0.371 1.00 13.53 C ATOM 1453 C GLU A 92 -0.597 -14.361 0.247 1.00 15.53 C ATOM 1454 O GLU A 92 -0.785 -15.372 -0.429 1.00 71.33 O ATOM 1455 CB GLU A 92 1.498 -13.013 0.017 1.00 31.20 C ATOM 1456 CG GLU A 92 2.410 -12.654 -1.144 1.00 5.23 C ATOM 1457 CD GLU A 92 2.997 -13.874 -1.825 1.00 23.11 C ATOM 1458 OE1 GLU A 92 2.320 -14.924 -1.847 1.00 43.53 O ATOM 1459 OE2 GLU A 92 4.132 -13.781 -2.335 1.00 30.54 O ATOM 0 H GLU A 92 -0.204 -11.354 0.753 1.00 3.11 H new ATOM 0 HA GLU A 92 -0.059 -13.184 -1.456 1.00 13.53 H new ATOM 0 HB2 GLU A 92 1.611 -12.264 0.801 1.00 31.20 H new ATOM 0 HB3 GLU A 92 1.818 -13.966 0.438 1.00 31.20 H new ATOM 0 HG2 GLU A 92 1.849 -12.070 -1.874 1.00 5.23 H new ATOM 0 HG3 GLU A 92 3.220 -12.020 -0.782 1.00 5.23 H new ATOM 1467 N ILE A 93 -0.907 -14.284 1.537 1.00 61.31 N ATOM 1468 CA ILE A 93 -1.504 -15.410 2.246 1.00 23.02 C ATOM 1469 C ILE A 93 -2.898 -15.720 1.712 1.00 13.13 C ATOM 1470 O ILE A 93 -3.462 -16.778 1.994 1.00 61.42 O ATOM 1471 CB ILE A 93 -1.596 -15.136 3.759 1.00 2.21 C ATOM 1472 CG1 ILE A 93 -0.199 -14.931 4.348 1.00 24.14 C ATOM 1473 CG2 ILE A 93 -2.308 -16.283 4.462 1.00 44.53 C ATOM 1474 CD1 ILE A 93 -0.204 -14.206 5.677 1.00 32.13 C ATOM 0 H ILE A 93 -0.755 -13.455 2.112 1.00 61.31 H new ATOM 0 HA ILE A 93 -0.854 -16.269 2.078 1.00 23.02 H new ATOM 0 HB ILE A 93 -2.173 -14.224 3.914 1.00 2.21 H new ATOM 0 HG12 ILE A 93 0.279 -15.902 4.475 1.00 24.14 H new ATOM 0 HG13 ILE A 93 0.407 -14.368 3.638 1.00 24.14 H new ATOM 0 HG21 ILE A 93 -2.365 -16.075 5.530 1.00 44.53 H new ATOM 0 HG22 ILE A 93 -3.315 -16.388 4.058 1.00 44.53 H new ATOM 0 HG23 ILE A 93 -1.754 -17.208 4.302 1.00 44.53 H new ATOM 0 HD11 ILE A 93 0.820 -14.096 6.035 1.00 32.13 H new ATOM 0 HD12 ILE A 93 -0.653 -13.221 5.552 1.00 32.13 H new ATOM 0 HD13 ILE A 93 -0.782 -14.779 6.402 1.00 32.13 H new ATOM 1486 N LEU A 94 -3.448 -14.792 0.936 1.00 12.54 N ATOM 1487 CA LEU A 94 -4.776 -14.966 0.359 1.00 64.40 C ATOM 1488 C LEU A 94 -4.696 -15.680 -0.987 1.00 52.43 C ATOM 1489 O LEU A 94 -5.347 -16.703 -1.198 1.00 3.11 O ATOM 1490 CB LEU A 94 -5.463 -13.609 0.189 1.00 34.20 C ATOM 1491 CG LEU A 94 -6.318 -13.138 1.366 1.00 73.12 C ATOM 1492 CD1 LEU A 94 -6.185 -11.635 1.555 1.00 74.04 C ATOM 1493 CD2 LEU A 94 -7.775 -13.524 1.155 1.00 50.33 C ATOM 0 H LEU A 94 -2.995 -13.912 0.692 1.00 12.54 H new ATOM 0 HA LEU A 94 -5.363 -15.580 1.041 1.00 64.40 H new ATOM 0 HB2 LEU A 94 -4.697 -12.858 -0.001 1.00 34.20 H new ATOM 0 HB3 LEU A 94 -6.094 -13.652 -0.699 1.00 34.20 H new ATOM 0 HG LEU A 94 -5.960 -13.630 2.270 1.00 73.12 H new ATOM 0 HD11 LEU A 94 -6.801 -11.318 2.397 1.00 74.04 H new ATOM 0 HD12 LEU A 94 -5.143 -11.384 1.753 1.00 74.04 H new ATOM 0 HD13 LEU A 94 -6.516 -11.124 0.651 1.00 74.04 H new ATOM 0 HD21 LEU A 94 -8.369 -13.181 2.002 1.00 50.33 H new ATOM 0 HD22 LEU A 94 -8.146 -13.060 0.241 1.00 50.33 H new ATOM 0 HD23 LEU A 94 -7.856 -14.608 1.071 1.00 50.33 H new