USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 458 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 35 ASN : amide:sc= -3.08 K(o=-3.4,f=-2.8!) USER MOD Set 1.2: A 37 THR OG1 : rot -170:sc= -0.354 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.873 X(o=-0.87,f=-0.67) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 120:sc= -0.347 USER MOD Single : A 24 THR OG1 : rot 180:sc= -1.88 USER MOD Single : A 25 MET CE :methyl 151:sc= -3.24 (180deg=-5.28!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -2.57! USER MOD Single : A 38 ASN : amide:sc= -1.03 K(o=-1,f=-4.9!) USER MOD Single : A 39 LYS NZ :NH3+ -126:sc= -0.402 (180deg=-2.25!) USER MOD Single : A 43 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0036) USER MOD Single : A 47 ASN : amide:sc= -3.68! C(o=-3.7!,f=-3.3!) USER MOD Single : A 50 GLN : amide:sc= -2.37 K(o=-2.4,f=-3.7!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 8 2.101 15.439 0.820 1.00 64.42 N ATOM 104 CA LEU A 8 0.803 15.885 1.313 1.00 72.52 C ATOM 105 C LEU A 8 0.154 16.858 0.334 1.00 33.11 C ATOM 106 O LEU A 8 0.842 17.575 -0.393 1.00 15.25 O ATOM 107 CB LEU A 8 0.956 16.547 2.683 1.00 15.20 C ATOM 108 CG LEU A 8 0.242 15.856 3.846 1.00 43.41 C ATOM 109 CD1 LEU A 8 0.573 14.372 3.869 1.00 50.11 C ATOM 110 CD2 LEU A 8 0.621 16.510 5.167 1.00 33.52 C ATOM 0 HA LEU A 8 0.158 15.011 1.409 1.00 72.52 H new ATOM 0 HB2 LEU A 8 2.018 16.606 2.919 1.00 15.20 H new ATOM 0 HB3 LEU A 8 0.587 17.570 2.613 1.00 15.20 H new ATOM 0 HG LEU A 8 -0.833 15.965 3.705 1.00 43.41 H new ATOM 0 HD11 LEU A 8 0.056 13.897 4.703 1.00 50.11 H new ATOM 0 HD12 LEU A 8 0.252 13.913 2.934 1.00 50.11 H new ATOM 0 HD13 LEU A 8 1.649 14.241 3.987 1.00 50.11 H new ATOM 0 HD21 LEU A 8 0.104 16.006 5.984 1.00 33.52 H new ATOM 0 HD22 LEU A 8 1.698 16.432 5.316 1.00 33.52 H new ATOM 0 HD23 LEU A 8 0.333 17.561 5.149 1.00 33.52 H new ATOM 122 N VAL A 9 -1.175 16.879 0.322 1.00 73.21 N ATOM 123 CA VAL A 9 -1.918 17.767 -0.565 1.00 21.41 C ATOM 124 C VAL A 9 -3.203 18.254 0.095 1.00 21.41 C ATOM 125 O VAL A 9 -3.632 17.715 1.116 1.00 34.31 O ATOM 126 CB VAL A 9 -2.268 17.069 -1.893 1.00 32.03 C ATOM 127 CG1 VAL A 9 -1.012 16.533 -2.562 1.00 41.22 C ATOM 128 CG2 VAL A 9 -3.275 15.953 -1.658 1.00 63.22 C ATOM 0 H VAL A 9 -1.759 16.291 0.916 1.00 73.21 H new ATOM 0 HA VAL A 9 -1.273 18.621 -0.771 1.00 21.41 H new ATOM 0 HB VAL A 9 -2.721 17.802 -2.561 1.00 32.03 H new ATOM 0 HG11 VAL A 9 -1.279 16.043 -3.498 1.00 41.22 H new ATOM 0 HG12 VAL A 9 -0.328 17.357 -2.766 1.00 41.22 H new ATOM 0 HG13 VAL A 9 -0.527 15.814 -1.902 1.00 41.22 H new ATOM 0 HG21 VAL A 9 -3.511 15.470 -2.606 1.00 63.22 H new ATOM 0 HG22 VAL A 9 -2.851 15.219 -0.973 1.00 63.22 H new ATOM 0 HG23 VAL A 9 -4.185 16.369 -1.226 1.00 63.22 H new ATOM 138 N LEU A 10 -3.813 19.276 -0.494 1.00 73.21 N ATOM 139 CA LEU A 10 -5.051 19.836 0.036 1.00 13.51 C ATOM 140 C LEU A 10 -6.194 19.673 -0.961 1.00 31.11 C ATOM 141 O LEU A 10 -6.001 19.807 -2.169 1.00 11.42 O ATOM 142 CB LEU A 10 -4.861 21.316 0.373 1.00 40.53 C ATOM 143 CG LEU A 10 -4.271 21.621 1.750 1.00 1.00 C ATOM 144 CD1 LEU A 10 -5.275 21.295 2.845 1.00 62.12 C ATOM 145 CD2 LEU A 10 -2.979 20.845 1.960 1.00 1.02 C ATOM 0 H LEU A 10 -3.471 19.734 -1.339 1.00 73.21 H new ATOM 0 HA LEU A 10 -5.306 19.292 0.945 1.00 13.51 H new ATOM 0 HB2 LEU A 10 -4.214 21.760 -0.384 1.00 40.53 H new ATOM 0 HB3 LEU A 10 -5.828 21.812 0.296 1.00 40.53 H new ATOM 0 HG LEU A 10 -4.044 22.686 1.799 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -4.838 21.518 3.818 1.00 62.12 H new ATOM 0 HD12 LEU A 10 -6.174 21.895 2.705 1.00 62.12 H new ATOM 0 HD13 LEU A 10 -5.534 20.237 2.798 1.00 62.12 H new ATOM 0 HD21 LEU A 10 -2.573 21.074 2.945 1.00 1.02 H new ATOM 0 HD22 LEU A 10 -3.181 19.776 1.891 1.00 1.02 H new ATOM 0 HD23 LEU A 10 -2.256 21.128 1.195 1.00 1.02 H new ATOM 157 N ALA A 11 -7.385 19.384 -0.446 1.00 62.11 N ATOM 158 CA ALA A 11 -8.559 19.206 -1.291 1.00 15.44 C ATOM 159 C ALA A 11 -8.972 20.523 -1.941 1.00 33.35 C ATOM 160 O ALA A 11 -9.457 21.434 -1.268 1.00 72.22 O ATOM 161 CB ALA A 11 -9.711 18.632 -0.479 1.00 12.31 C ATOM 0 H ALA A 11 -7.562 19.268 0.552 1.00 62.11 H new ATOM 0 HA ALA A 11 -8.303 18.504 -2.084 1.00 15.44 H new ATOM 0 HB1 ALA A 11 -10.581 18.504 -1.122 1.00 12.31 H new ATOM 0 HB2 ALA A 11 -9.420 17.666 -0.067 1.00 12.31 H new ATOM 0 HB3 ALA A 11 -9.958 19.314 0.334 1.00 12.31 H new ATOM 167 N LEU A 12 -8.777 20.617 -3.251 1.00 63.21 N ATOM 168 CA LEU A 12 -9.128 21.823 -3.992 1.00 73.05 C ATOM 169 C LEU A 12 -10.623 21.861 -4.293 1.00 13.23 C ATOM 170 O LEU A 12 -11.218 22.934 -4.401 1.00 62.00 O ATOM 171 CB LEU A 12 -8.333 21.894 -5.297 1.00 64.40 C ATOM 172 CG LEU A 12 -8.369 23.233 -6.034 1.00 10.03 C ATOM 173 CD1 LEU A 12 -9.689 23.402 -6.770 1.00 32.33 C ATOM 174 CD2 LEU A 12 -8.148 24.383 -5.062 1.00 23.44 C ATOM 0 H LEU A 12 -8.378 19.872 -3.822 1.00 63.21 H new ATOM 0 HA LEU A 12 -8.877 22.685 -3.373 1.00 73.05 H new ATOM 0 HB2 LEU A 12 -7.293 21.650 -5.079 1.00 64.40 H new ATOM 0 HB3 LEU A 12 -8.707 21.122 -5.969 1.00 64.40 H new ATOM 0 HG LEU A 12 -7.563 23.243 -6.768 1.00 10.03 H new ATOM 0 HD11 LEU A 12 -9.696 24.361 -7.289 1.00 32.33 H new ATOM 0 HD12 LEU A 12 -9.807 22.596 -7.495 1.00 32.33 H new ATOM 0 HD13 LEU A 12 -10.511 23.370 -6.055 1.00 32.33 H new ATOM 0 HD21 LEU A 12 -8.177 25.328 -5.604 1.00 23.44 H new ATOM 0 HD22 LEU A 12 -8.932 24.375 -4.305 1.00 23.44 H new ATOM 0 HD23 LEU A 12 -7.177 24.271 -4.580 1.00 23.44 H new ATOM 186 N TYR A 13 -11.225 20.684 -4.424 1.00 12.42 N ATOM 187 CA TYR A 13 -12.651 20.583 -4.712 1.00 10.15 C ATOM 188 C TYR A 13 -13.286 19.441 -3.924 1.00 1.22 C ATOM 189 O TYR A 13 -12.732 18.345 -3.843 1.00 71.40 O ATOM 190 CB TYR A 13 -12.877 20.371 -6.209 1.00 44.45 C ATOM 191 CG TYR A 13 -14.307 20.033 -6.565 1.00 0.54 C ATOM 192 CD1 TYR A 13 -15.359 20.829 -6.127 1.00 5.41 C ATOM 193 CD2 TYR A 13 -14.607 18.918 -7.337 1.00 11.23 C ATOM 194 CE1 TYR A 13 -16.667 20.524 -6.448 1.00 51.32 C ATOM 195 CE2 TYR A 13 -15.912 18.606 -7.664 1.00 54.31 C ATOM 196 CZ TYR A 13 -16.939 19.412 -7.217 1.00 42.14 C ATOM 197 OH TYR A 13 -18.241 19.104 -7.540 1.00 45.02 O ATOM 0 H TYR A 13 -10.748 19.787 -4.335 1.00 12.42 H new ATOM 0 HA TYR A 13 -13.124 21.517 -4.409 1.00 10.15 H new ATOM 0 HB2 TYR A 13 -12.582 21.274 -6.744 1.00 44.45 H new ATOM 0 HB3 TYR A 13 -12.226 19.569 -6.556 1.00 44.45 H new ATOM 0 HD1 TYR A 13 -15.150 21.701 -5.525 1.00 5.41 H new ATOM 0 HD2 TYR A 13 -13.806 18.284 -7.688 1.00 11.23 H new ATOM 0 HE1 TYR A 13 -17.473 21.153 -6.099 1.00 51.32 H new ATOM 0 HE2 TYR A 13 -16.128 17.736 -8.266 1.00 54.31 H new ATOM 0 HH TYR A 13 -18.259 18.291 -8.087 1.00 45.02 H new ATOM 207 N ASP A 14 -14.452 19.707 -3.345 1.00 42.12 N ATOM 208 CA ASP A 14 -15.165 18.703 -2.565 1.00 22.52 C ATOM 209 C ASP A 14 -15.539 17.505 -3.433 1.00 15.32 C ATOM 210 O ASP A 14 -16.474 17.573 -4.232 1.00 3.21 O ATOM 211 CB ASP A 14 -16.422 19.309 -1.940 1.00 74.04 C ATOM 212 CG ASP A 14 -16.130 20.579 -1.166 1.00 24.11 C ATOM 213 OD1 ASP A 14 -15.791 20.479 0.032 1.00 21.22 O ATOM 214 OD2 ASP A 14 -16.238 21.673 -1.758 1.00 31.20 O ATOM 0 H ASP A 14 -14.923 20.610 -3.401 1.00 42.12 H new ATOM 0 HA ASP A 14 -14.504 18.360 -1.770 1.00 22.52 H new ATOM 0 HB2 ASP A 14 -17.147 19.524 -2.725 1.00 74.04 H new ATOM 0 HB3 ASP A 14 -16.881 18.579 -1.274 1.00 74.04 H new ATOM 219 N TYR A 15 -14.804 16.411 -3.271 1.00 74.11 N ATOM 220 CA TYR A 15 -15.057 15.200 -4.042 1.00 70.44 C ATOM 221 C TYR A 15 -15.637 14.101 -3.157 1.00 21.12 C ATOM 222 O TYR A 15 -15.024 13.698 -2.169 1.00 20.13 O ATOM 223 CB TYR A 15 -13.766 14.711 -4.701 1.00 70.33 C ATOM 224 CG TYR A 15 -13.936 14.324 -6.153 1.00 60.11 C ATOM 225 CD1 TYR A 15 -14.035 15.294 -7.143 1.00 60.55 C ATOM 226 CD2 TYR A 15 -13.999 12.989 -6.534 1.00 44.43 C ATOM 227 CE1 TYR A 15 -14.191 14.945 -8.471 1.00 50.02 C ATOM 228 CE2 TYR A 15 -14.153 12.632 -7.860 1.00 30.34 C ATOM 229 CZ TYR A 15 -14.249 13.613 -8.824 1.00 60.02 C ATOM 230 OH TYR A 15 -14.404 13.261 -10.145 1.00 73.34 O ATOM 0 H TYR A 15 -14.028 16.338 -2.613 1.00 74.11 H new ATOM 0 HA TYR A 15 -15.785 15.439 -4.817 1.00 70.44 H new ATOM 0 HB2 TYR A 15 -13.012 15.494 -4.628 1.00 70.33 H new ATOM 0 HB3 TYR A 15 -13.388 13.852 -4.147 1.00 70.33 H new ATOM 0 HD1 TYR A 15 -13.989 16.338 -6.870 1.00 60.55 H new ATOM 0 HD2 TYR A 15 -13.926 12.218 -5.781 1.00 44.43 H new ATOM 0 HE1 TYR A 15 -14.267 15.711 -9.228 1.00 50.02 H new ATOM 0 HE2 TYR A 15 -14.198 11.590 -8.140 1.00 30.34 H new ATOM 0 HH TYR A 15 -14.425 12.284 -10.223 1.00 73.34 H new ATOM 240 N GLN A 16 -16.822 13.621 -3.520 1.00 0.00 N ATOM 241 CA GLN A 16 -17.485 12.569 -2.759 1.00 34.00 C ATOM 242 C GLN A 16 -17.191 11.197 -3.356 1.00 62.11 C ATOM 243 O GLN A 16 -17.849 10.212 -3.024 1.00 62.52 O ATOM 244 CB GLN A 16 -18.996 12.810 -2.725 1.00 24.11 C ATOM 245 CG GLN A 16 -19.424 13.839 -1.692 1.00 12.51 C ATOM 246 CD GLN A 16 -18.741 15.179 -1.885 1.00 20.05 C ATOM 247 OE1 GLN A 16 -18.138 15.720 -0.957 1.00 42.24 O ATOM 248 NE2 GLN A 16 -18.832 15.722 -3.093 1.00 23.20 N ATOM 0 H GLN A 16 -17.342 13.944 -4.336 1.00 0.00 H new ATOM 0 HA GLN A 16 -17.097 12.593 -1.741 1.00 34.00 H new ATOM 0 HB2 GLN A 16 -19.326 13.138 -3.711 1.00 24.11 H new ATOM 0 HB3 GLN A 16 -19.502 11.867 -2.517 1.00 24.11 H new ATOM 0 HG2 GLN A 16 -20.504 13.975 -1.746 1.00 12.51 H new ATOM 0 HG3 GLN A 16 -19.200 13.462 -0.694 1.00 12.51 H new ATOM 0 HE21 GLN A 16 -19.342 15.238 -3.832 1.00 23.20 H new ATOM 0 HE22 GLN A 16 -18.392 16.623 -3.282 1.00 23.20 H new ATOM 257 N GLU A 17 -16.198 11.142 -4.239 1.00 31.44 N ATOM 258 CA GLU A 17 -15.818 9.890 -4.882 1.00 71.34 C ATOM 259 C GLU A 17 -17.052 9.111 -5.328 1.00 73.33 C ATOM 260 O GLU A 17 -18.143 9.668 -5.448 1.00 13.42 O ATOM 261 CB GLU A 17 -14.979 9.035 -3.931 1.00 5.25 C ATOM 262 CG GLU A 17 -15.780 8.425 -2.793 1.00 1.32 C ATOM 263 CD GLU A 17 -15.023 7.329 -2.068 1.00 72.14 C ATOM 264 OE1 GLU A 17 -15.680 6.437 -1.491 1.00 52.22 O ATOM 265 OE2 GLU A 17 -13.775 7.362 -2.078 1.00 51.52 O ATOM 0 H GLU A 17 -15.643 11.949 -4.525 1.00 31.44 H new ATOM 0 HA GLU A 17 -15.223 10.131 -5.763 1.00 71.34 H new ATOM 0 HB2 GLU A 17 -14.504 8.235 -4.499 1.00 5.25 H new ATOM 0 HB3 GLU A 17 -14.180 9.648 -3.514 1.00 5.25 H new ATOM 0 HG2 GLU A 17 -16.048 9.207 -2.083 1.00 1.32 H new ATOM 0 HG3 GLU A 17 -16.712 8.019 -3.187 1.00 1.32 H new ATOM 272 N LYS A 18 -16.871 7.817 -5.574 1.00 15.43 N ATOM 273 CA LYS A 18 -17.968 6.959 -6.006 1.00 14.53 C ATOM 274 C LYS A 18 -17.532 5.498 -6.048 1.00 51.54 C ATOM 275 O LYS A 18 -18.274 4.607 -5.636 1.00 71.02 O ATOM 276 CB LYS A 18 -18.470 7.394 -7.385 1.00 22.51 C ATOM 277 CG LYS A 18 -19.824 8.080 -7.351 1.00 51.33 C ATOM 278 CD LYS A 18 -19.816 9.368 -8.158 1.00 15.12 C ATOM 279 CE LYS A 18 -21.229 9.850 -8.452 1.00 61.43 C ATOM 280 NZ LYS A 18 -21.762 9.266 -9.714 1.00 71.22 N ATOM 0 H LYS A 18 -15.974 7.340 -5.481 1.00 15.43 H new ATOM 0 HA LYS A 18 -18.779 7.056 -5.284 1.00 14.53 H new ATOM 0 HB2 LYS A 18 -17.741 8.070 -7.831 1.00 22.51 H new ATOM 0 HB3 LYS A 18 -18.531 6.519 -8.032 1.00 22.51 H new ATOM 0 HG2 LYS A 18 -20.584 7.406 -7.746 1.00 51.33 H new ATOM 0 HG3 LYS A 18 -20.097 8.298 -6.318 1.00 51.33 H new ATOM 0 HD2 LYS A 18 -19.274 10.139 -7.610 1.00 15.12 H new ATOM 0 HD3 LYS A 18 -19.282 9.208 -9.095 1.00 15.12 H new ATOM 0 HE2 LYS A 18 -21.884 9.583 -7.623 1.00 61.43 H new ATOM 0 HE3 LYS A 18 -21.234 10.938 -8.524 1.00 61.43 H new ATOM 0 HZ1 LYS A 18 -22.726 9.618 -9.879 1.00 71.22 H new ATOM 0 HZ2 LYS A 18 -21.151 9.542 -10.509 1.00 71.22 H new ATOM 0 HZ3 LYS A 18 -21.781 8.229 -9.636 1.00 71.22 H new ATOM 294 N SER A 19 -16.324 5.261 -6.548 1.00 64.23 N ATOM 295 CA SER A 19 -15.790 3.907 -6.647 1.00 3.45 C ATOM 296 C SER A 19 -14.956 3.562 -5.417 1.00 21.35 C ATOM 297 O SER A 19 -14.537 4.433 -4.654 1.00 33.22 O ATOM 298 CB SER A 19 -14.940 3.762 -7.910 1.00 44.32 C ATOM 299 OG SER A 19 -15.503 2.812 -8.798 1.00 13.32 O ATOM 0 H SER A 19 -15.696 5.988 -6.891 1.00 64.23 H new ATOM 0 HA SER A 19 -16.630 3.214 -6.702 1.00 3.45 H new ATOM 0 HB2 SER A 19 -14.858 4.727 -8.410 1.00 44.32 H new ATOM 0 HB3 SER A 19 -13.929 3.457 -7.639 1.00 44.32 H new ATOM 0 HG SER A 19 -15.712 3.246 -9.651 1.00 13.32 H new ATOM 305 N PRO A 20 -14.708 2.258 -5.218 1.00 12.51 N ATOM 306 CA PRO A 20 -13.922 1.766 -4.083 1.00 14.14 C ATOM 307 C PRO A 20 -12.446 2.130 -4.199 1.00 20.55 C ATOM 308 O PRO A 20 -11.735 2.206 -3.196 1.00 55.41 O ATOM 309 CB PRO A 20 -14.107 0.248 -4.155 1.00 42.32 C ATOM 310 CG PRO A 20 -14.410 -0.028 -5.587 1.00 62.43 C ATOM 311 CD PRO A 20 -15.176 1.165 -6.087 1.00 1.33 C ATOM 0 HA PRO A 20 -14.249 2.204 -3.140 1.00 14.14 H new ATOM 0 HB2 PRO A 20 -13.208 -0.276 -3.832 1.00 42.32 H new ATOM 0 HB3 PRO A 20 -14.919 -0.083 -3.507 1.00 42.32 H new ATOM 0 HG2 PRO A 20 -13.493 -0.171 -6.159 1.00 62.43 H new ATOM 0 HG3 PRO A 20 -14.997 -0.940 -5.693 1.00 62.43 H new ATOM 0 HD2 PRO A 20 -14.964 1.367 -7.137 1.00 1.33 H new ATOM 0 HD3 PRO A 20 -16.252 1.016 -6.002 1.00 1.33 H new ATOM 319 N ARG A 21 -11.991 2.352 -5.427 1.00 41.41 N ATOM 320 CA ARG A 21 -10.598 2.707 -5.673 1.00 54.13 C ATOM 321 C ARG A 21 -10.418 4.222 -5.691 1.00 12.33 C ATOM 322 O ARG A 21 -9.407 4.731 -6.173 1.00 62.41 O ATOM 323 CB ARG A 21 -10.125 2.111 -7.000 1.00 51.34 C ATOM 324 CG ARG A 21 -10.406 2.999 -8.201 1.00 41.55 C ATOM 325 CD ARG A 21 -10.281 2.228 -9.506 1.00 54.10 C ATOM 326 NE ARG A 21 -11.136 1.044 -9.526 1.00 14.33 N ATOM 327 CZ ARG A 21 -12.447 1.087 -9.741 1.00 5.41 C ATOM 328 NH1 ARG A 21 -13.049 2.249 -9.954 1.00 43.21 N ATOM 329 NH2 ARG A 21 -13.157 -0.033 -9.744 1.00 21.34 N ATOM 0 H ARG A 21 -12.566 2.292 -6.267 1.00 41.41 H new ATOM 0 HA ARG A 21 -9.996 2.296 -4.862 1.00 54.13 H new ATOM 0 HB2 ARG A 21 -9.053 1.921 -6.942 1.00 51.34 H new ATOM 0 HB3 ARG A 21 -10.612 1.147 -7.150 1.00 51.34 H new ATOM 0 HG2 ARG A 21 -11.409 3.417 -8.119 1.00 41.55 H new ATOM 0 HG3 ARG A 21 -9.710 3.838 -8.205 1.00 41.55 H new ATOM 0 HD2 ARG A 21 -10.545 2.880 -10.339 1.00 54.10 H new ATOM 0 HD3 ARG A 21 -9.243 1.928 -9.652 1.00 54.10 H new ATOM 0 HE ARG A 21 -10.703 0.134 -9.366 1.00 14.33 H new ATOM 0 HH11 ARG A 21 -12.506 3.112 -9.953 1.00 43.21 H new ATOM 0 HH12 ARG A 21 -14.055 2.279 -10.119 1.00 43.21 H new ATOM 0 HH21 ARG A 21 -12.697 -0.929 -9.581 1.00 21.34 H new ATOM 0 HH22 ARG A 21 -14.163 0.001 -9.909 1.00 21.34 H new ATOM 343 N GLU A 22 -11.407 4.937 -5.162 1.00 24.23 N ATOM 344 CA GLU A 22 -11.357 6.393 -5.118 1.00 43.53 C ATOM 345 C GLU A 22 -11.203 6.890 -3.684 1.00 4.14 C ATOM 346 O GLU A 22 -11.428 6.145 -2.729 1.00 42.54 O ATOM 347 CB GLU A 22 -12.621 6.988 -5.742 1.00 70.03 C ATOM 348 CG GLU A 22 -12.589 7.030 -7.261 1.00 23.52 C ATOM 349 CD GLU A 22 -13.772 7.772 -7.849 1.00 53.44 C ATOM 350 OE1 GLU A 22 -14.919 7.458 -7.468 1.00 30.54 O ATOM 351 OE2 GLU A 22 -13.552 8.668 -8.691 1.00 74.14 O ATOM 0 H GLU A 22 -12.251 4.531 -4.759 1.00 24.23 H new ATOM 0 HA GLU A 22 -10.489 6.718 -5.692 1.00 43.53 H new ATOM 0 HB2 GLU A 22 -13.484 6.404 -5.421 1.00 70.03 H new ATOM 0 HB3 GLU A 22 -12.762 8.000 -5.362 1.00 70.03 H new ATOM 0 HG2 GLU A 22 -11.666 7.508 -7.588 1.00 23.52 H new ATOM 0 HG3 GLU A 22 -12.575 6.011 -7.649 1.00 23.52 H new ATOM 358 N VAL A 23 -10.816 8.154 -3.539 1.00 73.23 N ATOM 359 CA VAL A 23 -10.632 8.751 -2.222 1.00 50.22 C ATOM 360 C VAL A 23 -11.548 9.955 -2.032 1.00 2.02 C ATOM 361 O VAL A 23 -11.627 10.832 -2.893 1.00 11.02 O ATOM 362 CB VAL A 23 -9.172 9.191 -2.005 1.00 11.23 C ATOM 363 CG1 VAL A 23 -9.096 10.292 -0.958 1.00 13.22 C ATOM 364 CG2 VAL A 23 -8.312 8.002 -1.603 1.00 41.54 C ATOM 0 H VAL A 23 -10.624 8.784 -4.318 1.00 73.23 H new ATOM 0 HA VAL A 23 -10.886 7.986 -1.489 1.00 50.22 H new ATOM 0 HB VAL A 23 -8.787 9.588 -2.944 1.00 11.23 H new ATOM 0 HG11 VAL A 23 -8.057 10.590 -0.818 1.00 13.22 H new ATOM 0 HG12 VAL A 23 -9.678 11.151 -1.291 1.00 13.22 H new ATOM 0 HG13 VAL A 23 -9.498 9.925 -0.014 1.00 13.22 H new ATOM 0 HG21 VAL A 23 -7.284 8.331 -1.454 1.00 41.54 H new ATOM 0 HG22 VAL A 23 -8.694 7.573 -0.677 1.00 41.54 H new ATOM 0 HG23 VAL A 23 -8.341 7.249 -2.390 1.00 41.54 H new ATOM 374 N THR A 24 -12.239 9.992 -0.897 1.00 14.11 N ATOM 375 CA THR A 24 -13.151 11.088 -0.593 1.00 22.13 C ATOM 376 C THR A 24 -12.424 12.228 0.112 1.00 34.33 C ATOM 377 O THR A 24 -11.844 12.039 1.181 1.00 41.21 O ATOM 378 CB THR A 24 -14.321 10.616 0.291 1.00 54.35 C ATOM 379 OG1 THR A 24 -14.803 9.349 -0.170 1.00 71.03 O ATOM 380 CG2 THR A 24 -15.454 11.631 0.275 1.00 53.42 C ATOM 0 H THR A 24 -12.184 9.276 -0.173 1.00 14.11 H new ATOM 0 HA THR A 24 -13.545 11.445 -1.544 1.00 22.13 H new ATOM 0 HB THR A 24 -13.958 10.516 1.314 1.00 54.35 H new ATOM 0 HG1 THR A 24 -15.546 9.055 0.398 1.00 71.03 H new ATOM 0 HG21 THR A 24 -16.269 11.276 0.906 1.00 53.42 H new ATOM 0 HG22 THR A 24 -15.092 12.587 0.653 1.00 53.42 H new ATOM 0 HG23 THR A 24 -15.814 11.758 -0.746 1.00 53.42 H new ATOM 388 N MET A 25 -12.461 13.411 -0.492 1.00 73.55 N ATOM 389 CA MET A 25 -11.807 14.582 0.080 1.00 73.33 C ATOM 390 C MET A 25 -12.778 15.755 0.173 1.00 63.11 C ATOM 391 O MET A 25 -13.740 15.840 -0.590 1.00 41.44 O ATOM 392 CB MET A 25 -10.592 14.976 -0.762 1.00 21.42 C ATOM 393 CG MET A 25 -10.954 15.666 -2.066 1.00 51.54 C ATOM 394 SD MET A 25 -10.542 14.675 -3.515 1.00 41.11 S ATOM 395 CE MET A 25 -9.254 15.676 -4.255 1.00 55.33 C ATOM 0 H MET A 25 -12.937 13.584 -1.377 1.00 73.55 H new ATOM 0 HA MET A 25 -11.475 14.327 1.086 1.00 73.33 H new ATOM 0 HB2 MET A 25 -9.953 15.637 -0.176 1.00 21.42 H new ATOM 0 HB3 MET A 25 -10.008 14.082 -0.983 1.00 21.42 H new ATOM 0 HG2 MET A 25 -12.022 15.885 -2.072 1.00 51.54 H new ATOM 0 HG3 MET A 25 -10.432 16.621 -2.124 1.00 51.54 H new ATOM 0 HE1 MET A 25 -8.565 15.034 -4.804 1.00 55.33 H new ATOM 0 HE2 MET A 25 -9.701 16.397 -4.939 1.00 55.33 H new ATOM 0 HE3 MET A 25 -8.711 16.206 -3.473 1.00 55.33 H new ATOM 405 N LYS A 26 -12.519 16.657 1.113 1.00 12.43 N ATOM 406 CA LYS A 26 -13.369 17.827 1.306 1.00 24.44 C ATOM 407 C LYS A 26 -12.578 19.114 1.095 1.00 13.14 C ATOM 408 O LYS A 26 -11.516 19.307 1.688 1.00 53.24 O ATOM 409 CB LYS A 26 -13.978 17.814 2.710 1.00 23.22 C ATOM 410 CG LYS A 26 -15.354 17.173 2.770 1.00 4.35 C ATOM 411 CD LYS A 26 -16.293 17.953 3.675 1.00 3.23 C ATOM 412 CE LYS A 26 -17.274 18.791 2.870 1.00 11.23 C ATOM 413 NZ LYS A 26 -18.526 19.063 3.631 1.00 65.45 N ATOM 0 H LYS A 26 -11.727 16.601 1.754 1.00 12.43 H new ATOM 0 HA LYS A 26 -14.171 17.789 0.569 1.00 24.44 H new ATOM 0 HB2 LYS A 26 -13.308 17.279 3.383 1.00 23.22 H new ATOM 0 HB3 LYS A 26 -14.047 18.838 3.077 1.00 23.22 H new ATOM 0 HG2 LYS A 26 -15.776 17.119 1.766 1.00 4.35 H new ATOM 0 HG3 LYS A 26 -15.264 16.149 3.133 1.00 4.35 H new ATOM 0 HD2 LYS A 26 -16.842 17.261 4.314 1.00 3.23 H new ATOM 0 HD3 LYS A 26 -15.712 18.601 4.332 1.00 3.23 H new ATOM 0 HE2 LYS A 26 -16.804 19.735 2.594 1.00 11.23 H new ATOM 0 HE3 LYS A 26 -17.518 18.273 1.942 1.00 11.23 H new ATOM 0 HZ1 LYS A 26 -19.169 19.637 3.048 1.00 65.45 H new ATOM 0 HZ2 LYS A 26 -18.988 18.163 3.873 1.00 65.45 H new ATOM 0 HZ3 LYS A 26 -18.296 19.579 4.504 1.00 65.45 H new ATOM 427 N LYS A 27 -13.104 19.993 0.249 1.00 45.40 N ATOM 428 CA LYS A 27 -12.449 21.264 -0.039 1.00 13.35 C ATOM 429 C LYS A 27 -11.869 21.877 1.232 1.00 44.01 C ATOM 430 O LYS A 27 -12.597 22.429 2.056 1.00 70.24 O ATOM 431 CB LYS A 27 -13.440 22.238 -0.680 1.00 74.01 C ATOM 432 CG LYS A 27 -12.784 23.478 -1.262 1.00 54.12 C ATOM 433 CD LYS A 27 -13.817 24.458 -1.794 1.00 71.42 C ATOM 434 CE LYS A 27 -13.634 25.842 -1.192 1.00 41.44 C ATOM 435 NZ LYS A 27 -14.400 26.878 -1.940 1.00 20.22 N ATOM 0 H LYS A 27 -13.982 19.849 -0.249 1.00 45.40 H new ATOM 0 HA LYS A 27 -11.633 21.074 -0.736 1.00 13.35 H new ATOM 0 HB2 LYS A 27 -13.985 21.721 -1.470 1.00 74.01 H new ATOM 0 HB3 LYS A 27 -14.173 22.542 0.067 1.00 74.01 H new ATOM 0 HG2 LYS A 27 -12.180 23.965 -0.496 1.00 54.12 H new ATOM 0 HG3 LYS A 27 -12.107 23.189 -2.066 1.00 54.12 H new ATOM 0 HD2 LYS A 27 -13.737 24.519 -2.879 1.00 71.42 H new ATOM 0 HD3 LYS A 27 -14.818 24.091 -1.568 1.00 71.42 H new ATOM 0 HE2 LYS A 27 -13.958 25.831 -0.151 1.00 41.44 H new ATOM 0 HE3 LYS A 27 -12.575 26.102 -1.193 1.00 41.44 H new ATOM 0 HZ1 LYS A 27 -14.249 27.807 -1.499 1.00 20.22 H new ATOM 0 HZ2 LYS A 27 -14.073 26.906 -2.927 1.00 20.22 H new ATOM 0 HZ3 LYS A 27 -15.413 26.644 -1.917 1.00 20.22 H new ATOM 449 N GLY A 28 -10.551 21.777 1.383 1.00 13.15 N ATOM 450 CA GLY A 28 -9.896 22.327 2.555 1.00 4.34 C ATOM 451 C GLY A 28 -9.490 21.257 3.549 1.00 70.31 C ATOM 452 O GLY A 28 -9.548 21.470 4.760 1.00 10.20 O ATOM 0 H GLY A 28 -9.926 21.325 0.715 1.00 13.15 H new ATOM 0 HA2 GLY A 28 -9.012 22.885 2.245 1.00 4.34 H new ATOM 0 HA3 GLY A 28 -10.565 23.036 3.042 1.00 4.34 H new ATOM 456 N ASP A 29 -9.080 20.102 3.037 1.00 61.41 N ATOM 457 CA ASP A 29 -8.664 18.993 3.888 1.00 64.12 C ATOM 458 C ASP A 29 -7.327 18.423 3.423 1.00 73.24 C ATOM 459 O ASP A 29 -6.971 18.530 2.249 1.00 62.22 O ATOM 460 CB ASP A 29 -9.728 17.895 3.888 1.00 32.23 C ATOM 461 CG ASP A 29 -9.367 16.738 2.978 1.00 62.40 C ATOM 462 OD1 ASP A 29 -9.378 15.583 3.453 1.00 22.52 O ATOM 463 OD2 ASP A 29 -9.074 16.987 1.790 1.00 22.11 O ATOM 0 H ASP A 29 -9.027 19.909 2.037 1.00 61.41 H new ATOM 0 HA ASP A 29 -8.544 19.372 4.903 1.00 64.12 H new ATOM 0 HB2 ASP A 29 -9.864 17.525 4.904 1.00 32.23 H new ATOM 0 HB3 ASP A 29 -10.682 18.318 3.572 1.00 32.23 H new ATOM 468 N ILE A 30 -6.593 17.819 4.350 1.00 24.42 N ATOM 469 CA ILE A 30 -5.296 17.232 4.035 1.00 40.13 C ATOM 470 C ILE A 30 -5.417 15.732 3.787 1.00 42.45 C ATOM 471 O ILE A 30 -6.198 15.044 4.445 1.00 65.20 O ATOM 472 CB ILE A 30 -4.279 17.474 5.166 1.00 63.45 C ATOM 473 CG1 ILE A 30 -2.863 17.146 4.686 1.00 50.40 C ATOM 474 CG2 ILE A 30 -4.636 16.639 6.387 1.00 52.54 C ATOM 475 CD1 ILE A 30 -2.237 18.246 3.857 1.00 62.44 C ATOM 0 H ILE A 30 -6.874 17.723 5.326 1.00 24.42 H new ATOM 0 HA ILE A 30 -4.941 17.720 3.128 1.00 40.13 H new ATOM 0 HB ILE A 30 -4.313 18.527 5.447 1.00 63.45 H new ATOM 0 HG12 ILE A 30 -2.231 16.950 5.552 1.00 50.40 H new ATOM 0 HG13 ILE A 30 -2.891 16.229 4.097 1.00 50.40 H new ATOM 0 HG21 ILE A 30 -3.908 16.821 7.178 1.00 52.54 H new ATOM 0 HG22 ILE A 30 -5.630 16.915 6.739 1.00 52.54 H new ATOM 0 HG23 ILE A 30 -4.626 15.582 6.121 1.00 52.54 H new ATOM 0 HD11 ILE A 30 -1.235 17.946 3.551 1.00 62.44 H new ATOM 0 HD12 ILE A 30 -2.847 18.427 2.972 1.00 62.44 H new ATOM 0 HD13 ILE A 30 -2.177 19.159 4.450 1.00 62.44 H new ATOM 487 N LEU A 31 -4.638 15.231 2.834 1.00 51.51 N ATOM 488 CA LEU A 31 -4.656 13.812 2.499 1.00 23.32 C ATOM 489 C LEU A 31 -3.239 13.251 2.429 1.00 42.22 C ATOM 490 O LEU A 31 -2.279 13.986 2.192 1.00 73.03 O ATOM 491 CB LEU A 31 -5.370 13.591 1.165 1.00 75.11 C ATOM 492 CG LEU A 31 -6.598 14.465 0.909 1.00 53.45 C ATOM 493 CD1 LEU A 31 -6.828 14.638 -0.585 1.00 12.21 C ATOM 494 CD2 LEU A 31 -7.829 13.866 1.574 1.00 64.45 C ATOM 0 H LEU A 31 -3.986 15.787 2.280 1.00 51.51 H new ATOM 0 HA LEU A 31 -5.197 13.286 3.285 1.00 23.32 H new ATOM 0 HB2 LEU A 31 -4.654 13.760 0.360 1.00 75.11 H new ATOM 0 HB3 LEU A 31 -5.674 12.546 1.107 1.00 75.11 H new ATOM 0 HG LEU A 31 -6.417 15.448 1.345 1.00 53.45 H new ATOM 0 HD11 LEU A 31 -7.706 15.263 -0.748 1.00 12.21 H new ATOM 0 HD12 LEU A 31 -5.956 15.113 -1.035 1.00 12.21 H new ATOM 0 HD13 LEU A 31 -6.987 13.662 -1.044 1.00 12.21 H new ATOM 0 HD21 LEU A 31 -8.693 14.502 1.381 1.00 64.45 H new ATOM 0 HD22 LEU A 31 -8.013 12.871 1.169 1.00 64.45 H new ATOM 0 HD23 LEU A 31 -7.664 13.795 2.649 1.00 64.45 H new ATOM 506 N THR A 32 -3.114 11.944 2.634 1.00 31.35 N ATOM 507 CA THR A 32 -1.815 11.284 2.593 1.00 32.05 C ATOM 508 C THR A 32 -1.568 10.641 1.234 1.00 70.51 C ATOM 509 O THR A 32 -2.190 9.635 0.889 1.00 32.21 O ATOM 510 CB THR A 32 -1.698 10.206 3.688 1.00 43.22 C ATOM 511 OG1 THR A 32 -2.369 10.639 4.876 1.00 53.30 O ATOM 512 CG2 THR A 32 -0.239 9.911 4.003 1.00 41.55 C ATOM 0 H THR A 32 -3.897 11.321 2.830 1.00 31.35 H new ATOM 0 HA THR A 32 -1.063 12.054 2.769 1.00 32.05 H new ATOM 0 HB THR A 32 -2.166 9.293 3.319 1.00 43.22 H new ATOM 0 HG1 THR A 32 -2.291 9.948 5.566 1.00 53.30 H new ATOM 0 HG21 THR A 32 -0.181 9.147 4.779 1.00 41.55 H new ATOM 0 HG22 THR A 32 0.262 9.553 3.104 1.00 41.55 H new ATOM 0 HG23 THR A 32 0.249 10.821 4.353 1.00 41.55 H new ATOM 520 N LEU A 33 -0.656 11.225 0.465 1.00 52.30 N ATOM 521 CA LEU A 33 -0.326 10.708 -0.858 1.00 63.14 C ATOM 522 C LEU A 33 0.315 9.327 -0.759 1.00 11.21 C ATOM 523 O LEU A 33 1.039 9.034 0.194 1.00 73.14 O ATOM 524 CB LEU A 33 0.618 11.670 -1.582 1.00 62.45 C ATOM 525 CG LEU A 33 -0.048 12.734 -2.455 1.00 0.10 C ATOM 526 CD1 LEU A 33 -0.576 12.117 -3.741 1.00 21.34 C ATOM 527 CD2 LEU A 33 -1.170 13.423 -1.692 1.00 40.32 C ATOM 0 H LEU A 33 -0.132 12.057 0.735 1.00 52.30 H new ATOM 0 HA LEU A 33 -1.251 10.619 -1.427 1.00 63.14 H new ATOM 0 HB2 LEU A 33 1.233 12.174 -0.836 1.00 62.45 H new ATOM 0 HB3 LEU A 33 1.291 11.084 -2.208 1.00 62.45 H new ATOM 0 HG LEU A 33 0.700 13.482 -2.717 1.00 0.10 H new ATOM 0 HD11 LEU A 33 -1.046 12.890 -4.349 1.00 21.34 H new ATOM 0 HD12 LEU A 33 0.249 11.671 -4.296 1.00 21.34 H new ATOM 0 HD13 LEU A 33 -1.310 11.348 -3.501 1.00 21.34 H new ATOM 0 HD21 LEU A 33 -1.633 14.177 -2.328 1.00 40.32 H new ATOM 0 HD22 LEU A 33 -1.918 12.686 -1.400 1.00 40.32 H new ATOM 0 HD23 LEU A 33 -0.764 13.900 -0.800 1.00 40.32 H new ATOM 539 N LEU A 34 0.046 8.483 -1.749 1.00 11.40 N ATOM 540 CA LEU A 34 0.598 7.133 -1.775 1.00 11.22 C ATOM 541 C LEU A 34 1.421 6.906 -3.038 1.00 64.34 C ATOM 542 O LEU A 34 2.622 6.647 -2.970 1.00 60.52 O ATOM 543 CB LEU A 34 -0.527 6.100 -1.692 1.00 63.43 C ATOM 544 CG LEU A 34 -0.791 5.504 -0.309 1.00 2.11 C ATOM 545 CD1 LEU A 34 -2.245 5.704 0.090 1.00 43.04 C ATOM 546 CD2 LEU A 34 -0.428 4.026 -0.286 1.00 50.43 C ATOM 0 H LEU A 34 -0.551 8.710 -2.544 1.00 11.40 H new ATOM 0 HA LEU A 34 1.253 7.017 -0.912 1.00 11.22 H new ATOM 0 HB2 LEU A 34 -1.447 6.565 -2.047 1.00 63.43 H new ATOM 0 HB3 LEU A 34 -0.296 5.285 -2.379 1.00 63.43 H new ATOM 0 HG LEU A 34 -0.162 6.023 0.415 1.00 2.11 H new ATOM 0 HD11 LEU A 34 -2.414 5.273 1.077 1.00 43.04 H new ATOM 0 HD12 LEU A 34 -2.472 6.770 0.115 1.00 43.04 H new ATOM 0 HD13 LEU A 34 -2.892 5.212 -0.636 1.00 43.04 H new ATOM 0 HD21 LEU A 34 -0.623 3.619 0.706 1.00 50.43 H new ATOM 0 HD22 LEU A 34 -1.030 3.492 -1.022 1.00 50.43 H new ATOM 0 HD23 LEU A 34 0.629 3.907 -0.526 1.00 50.43 H new ATOM 558 N ASN A 35 0.767 7.007 -4.191 1.00 24.30 N ATOM 559 CA ASN A 35 1.440 6.814 -5.471 1.00 34.43 C ATOM 560 C ASN A 35 2.061 8.118 -5.961 1.00 74.13 C ATOM 561 O ASN A 35 3.282 8.265 -5.985 1.00 44.25 O ATOM 562 CB ASN A 35 0.454 6.281 -6.513 1.00 0.21 C ATOM 563 CG ASN A 35 1.102 6.073 -7.868 1.00 61.50 C ATOM 564 OD1 ASN A 35 0.530 6.418 -8.902 1.00 30.01 O ATOM 565 ND2 ASN A 35 2.302 5.504 -7.868 1.00 44.44 N ATOM 0 H ASN A 35 -0.227 7.221 -4.265 1.00 24.30 H new ATOM 0 HA ASN A 35 2.237 6.085 -5.329 1.00 34.43 H new ATOM 0 HB2 ASN A 35 0.036 5.337 -6.164 1.00 0.21 H new ATOM 0 HB3 ASN A 35 -0.377 6.979 -6.614 1.00 0.21 H new ATOM 0 HD21 ASN A 35 2.787 5.337 -8.750 1.00 44.44 H new ATOM 0 HD22 ASN A 35 2.738 5.234 -6.986 1.00 44.44 H new ATOM 572 N SER A 36 1.210 9.062 -6.351 1.00 40.11 N ATOM 573 CA SER A 36 1.675 10.353 -6.844 1.00 53.32 C ATOM 574 C SER A 36 2.399 10.197 -8.178 1.00 22.23 C ATOM 575 O SER A 36 3.145 11.081 -8.601 1.00 31.21 O ATOM 576 CB SER A 36 2.603 11.010 -5.821 1.00 31.14 C ATOM 577 OG SER A 36 1.980 12.126 -5.209 1.00 53.12 O ATOM 0 H SER A 36 0.196 8.957 -6.335 1.00 40.11 H new ATOM 0 HA SER A 36 0.804 10.991 -6.996 1.00 53.32 H new ATOM 0 HB2 SER A 36 2.882 10.282 -5.059 1.00 31.14 H new ATOM 0 HB3 SER A 36 3.523 11.327 -6.311 1.00 31.14 H new ATOM 0 HG SER A 36 2.593 12.527 -4.558 1.00 53.12 H new ATOM 583 N THR A 37 2.175 9.064 -8.837 1.00 14.31 N ATOM 584 CA THR A 37 2.806 8.789 -10.121 1.00 54.55 C ATOM 585 C THR A 37 1.848 9.066 -11.275 1.00 31.52 C ATOM 586 O THR A 37 2.264 9.491 -12.351 1.00 43.03 O ATOM 587 CB THR A 37 3.289 7.330 -10.209 1.00 23.30 C ATOM 588 OG1 THR A 37 4.188 7.046 -9.131 1.00 33.24 O ATOM 589 CG2 THR A 37 3.984 7.068 -11.537 1.00 2.53 C ATOM 0 H THR A 37 1.561 8.322 -8.502 1.00 14.31 H new ATOM 0 HA THR A 37 3.666 9.454 -10.199 1.00 54.55 H new ATOM 0 HB THR A 37 2.418 6.678 -10.138 1.00 23.30 H new ATOM 0 HG1 THR A 37 4.612 6.175 -9.279 1.00 33.24 H new ATOM 0 HG21 THR A 37 4.316 6.031 -11.575 1.00 2.53 H new ATOM 0 HG22 THR A 37 3.289 7.257 -12.355 1.00 2.53 H new ATOM 0 HG23 THR A 37 4.846 7.729 -11.633 1.00 2.53 H new ATOM 597 N ASN A 38 0.562 8.821 -11.042 1.00 4.02 N ATOM 598 CA ASN A 38 -0.455 9.044 -12.063 1.00 32.24 C ATOM 599 C ASN A 38 -1.126 10.401 -11.875 1.00 1.21 C ATOM 600 O ASN A 38 -2.022 10.554 -11.044 1.00 44.42 O ATOM 601 CB ASN A 38 -1.506 7.933 -12.016 1.00 21.50 C ATOM 602 CG ASN A 38 -2.694 8.222 -12.913 1.00 63.13 C ATOM 603 OD1 ASN A 38 -3.845 8.070 -12.506 1.00 13.45 O ATOM 604 ND2 ASN A 38 -2.418 8.641 -14.143 1.00 22.40 N ATOM 0 H ASN A 38 0.200 8.468 -10.156 1.00 4.02 H new ATOM 0 HA ASN A 38 0.035 9.032 -13.037 1.00 32.24 H new ATOM 0 HB2 ASN A 38 -1.048 6.991 -12.317 1.00 21.50 H new ATOM 0 HB3 ASN A 38 -1.851 7.807 -10.990 1.00 21.50 H new ATOM 0 HD21 ASN A 38 -3.176 8.851 -14.792 1.00 22.40 H new ATOM 0 HD22 ASN A 38 -1.448 8.753 -14.438 1.00 22.40 H new ATOM 611 N LYS A 39 -0.687 11.385 -12.653 1.00 64.41 N ATOM 612 CA LYS A 39 -1.244 12.730 -12.576 1.00 33.54 C ATOM 613 C LYS A 39 -2.769 12.688 -12.590 1.00 20.03 C ATOM 614 O LYS A 39 -3.424 13.292 -11.740 1.00 23.45 O ATOM 615 CB LYS A 39 -0.736 13.583 -13.740 1.00 60.51 C ATOM 616 CG LYS A 39 -1.434 14.926 -13.860 1.00 53.02 C ATOM 617 CD LYS A 39 -0.855 15.756 -14.993 1.00 3.50 C ATOM 618 CE LYS A 39 -1.402 15.317 -16.342 1.00 51.45 C ATOM 619 NZ LYS A 39 -0.642 14.166 -16.901 1.00 65.44 N ATOM 0 H LYS A 39 0.054 11.275 -13.345 1.00 64.41 H new ATOM 0 HA LYS A 39 -0.918 13.178 -11.637 1.00 33.54 H new ATOM 0 HB2 LYS A 39 0.334 13.749 -13.618 1.00 60.51 H new ATOM 0 HB3 LYS A 39 -0.869 13.030 -14.670 1.00 60.51 H new ATOM 0 HG2 LYS A 39 -2.499 14.770 -14.030 1.00 53.02 H new ATOM 0 HG3 LYS A 39 -1.338 15.472 -12.922 1.00 53.02 H new ATOM 0 HD2 LYS A 39 -1.088 16.808 -14.830 1.00 3.50 H new ATOM 0 HD3 LYS A 39 0.231 15.666 -14.993 1.00 3.50 H new ATOM 0 HE2 LYS A 39 -2.451 15.042 -16.236 1.00 51.45 H new ATOM 0 HE3 LYS A 39 -1.360 16.153 -17.040 1.00 51.45 H new ATOM 0 HZ1 LYS A 39 -0.312 14.400 -17.859 1.00 65.44 H new ATOM 0 HZ2 LYS A 39 0.177 13.963 -16.293 1.00 65.44 H new ATOM 0 HZ3 LYS A 39 -1.259 13.330 -16.942 1.00 65.44 H new ATOM 633 N ASP A 40 -3.328 11.971 -13.559 1.00 3.43 N ATOM 634 CA ASP A 40 -4.776 11.849 -13.682 1.00 3.15 C ATOM 635 C ASP A 40 -5.405 11.480 -12.342 1.00 14.31 C ATOM 636 O ASP A 40 -6.406 12.069 -11.933 1.00 31.14 O ATOM 637 CB ASP A 40 -5.133 10.798 -14.734 1.00 23.24 C ATOM 638 CG ASP A 40 -4.295 10.928 -15.990 1.00 44.41 C ATOM 639 OD1 ASP A 40 -4.070 12.073 -16.438 1.00 32.32 O ATOM 640 OD2 ASP A 40 -3.862 9.886 -16.525 1.00 54.54 O ATOM 0 H ASP A 40 -2.800 11.466 -14.271 1.00 3.43 H new ATOM 0 HA ASP A 40 -5.173 12.815 -13.996 1.00 3.15 H new ATOM 0 HB2 ASP A 40 -4.996 9.803 -14.311 1.00 23.24 H new ATOM 0 HB3 ASP A 40 -6.188 10.891 -14.993 1.00 23.24 H new ATOM 645 N TRP A 41 -4.814 10.503 -11.665 1.00 65.01 N ATOM 646 CA TRP A 41 -5.318 10.055 -10.372 1.00 24.02 C ATOM 647 C TRP A 41 -4.169 9.731 -9.423 1.00 13.15 C ATOM 648 O TRP A 41 -3.377 8.825 -9.679 1.00 70.41 O ATOM 649 CB TRP A 41 -6.212 8.827 -10.548 1.00 32.13 C ATOM 650 CG TRP A 41 -7.566 9.153 -11.101 1.00 73.35 C ATOM 651 CD1 TRP A 41 -7.933 9.163 -12.417 1.00 21.10 C ATOM 652 CD2 TRP A 41 -8.732 9.517 -10.355 1.00 53.20 C ATOM 653 NE1 TRP A 41 -9.257 9.512 -12.533 1.00 61.03 N ATOM 654 CE2 TRP A 41 -9.770 9.734 -11.283 1.00 31.52 C ATOM 655 CE3 TRP A 41 -9.002 9.680 -8.993 1.00 64.15 C ATOM 656 CZ2 TRP A 41 -11.053 10.105 -10.891 1.00 34.25 C ATOM 657 CZ3 TRP A 41 -10.276 10.049 -8.606 1.00 24.32 C ATOM 658 CH2 TRP A 41 -11.289 10.257 -9.551 1.00 42.11 C ATOM 0 H TRP A 41 -3.985 10.005 -11.990 1.00 65.01 H new ATOM 0 HA TRP A 41 -5.906 10.864 -9.938 1.00 24.02 H new ATOM 0 HB2 TRP A 41 -5.717 8.118 -11.212 1.00 32.13 H new ATOM 0 HB3 TRP A 41 -6.331 8.332 -9.584 1.00 32.13 H new ATOM 0 HD1 TRP A 41 -7.279 8.931 -13.244 1.00 21.10 H new ATOM 0 HE1 TRP A 41 -9.774 9.593 -13.409 1.00 61.03 H new ATOM 0 HE3 TRP A 41 -8.228 9.520 -8.256 1.00 64.15 H new ATOM 0 HZ2 TRP A 41 -11.835 10.267 -11.618 1.00 34.25 H new ATOM 0 HZ3 TRP A 41 -10.495 10.179 -7.556 1.00 24.32 H new ATOM 0 HH2 TRP A 41 -12.275 10.543 -9.216 1.00 42.11 H new ATOM 669 N TRP A 42 -4.086 10.476 -8.327 1.00 4.44 N ATOM 670 CA TRP A 42 -3.033 10.267 -7.339 1.00 10.32 C ATOM 671 C TRP A 42 -3.539 9.423 -6.175 1.00 20.42 C ATOM 672 O TRP A 42 -4.323 9.891 -5.349 1.00 40.00 O ATOM 673 CB TRP A 42 -2.515 11.611 -6.823 1.00 31.21 C ATOM 674 CG TRP A 42 -1.588 12.297 -7.780 1.00 22.02 C ATOM 675 CD1 TRP A 42 -0.812 11.706 -8.736 1.00 21.24 C ATOM 676 CD2 TRP A 42 -1.338 13.704 -7.871 1.00 73.24 C ATOM 677 NE1 TRP A 42 -0.095 12.660 -9.416 1.00 11.41 N ATOM 678 CE2 TRP A 42 -0.401 13.894 -8.905 1.00 41.25 C ATOM 679 CE3 TRP A 42 -1.817 14.821 -7.182 1.00 50.33 C ATOM 680 CZ2 TRP A 42 0.066 15.156 -9.264 1.00 10.15 C ATOM 681 CZ3 TRP A 42 -1.352 16.073 -7.539 1.00 35.03 C ATOM 682 CH2 TRP A 42 -0.420 16.232 -8.572 1.00 5.50 C ATOM 0 H TRP A 42 -4.734 11.230 -8.100 1.00 4.44 H new ATOM 0 HA TRP A 42 -2.216 9.732 -7.823 1.00 10.32 H new ATOM 0 HB2 TRP A 42 -3.363 12.265 -6.618 1.00 31.21 H new ATOM 0 HB3 TRP A 42 -1.998 11.454 -5.877 1.00 31.21 H new ATOM 0 HD1 TRP A 42 -0.769 10.644 -8.929 1.00 21.24 H new ATOM 0 HE1 TRP A 42 0.559 12.479 -10.178 1.00 11.41 H new ATOM 0 HE3 TRP A 42 -2.537 14.708 -6.385 1.00 50.33 H new ATOM 0 HZ2 TRP A 42 0.786 15.281 -10.060 1.00 10.15 H new ATOM 0 HZ3 TRP A 42 -1.714 16.944 -7.012 1.00 35.03 H new ATOM 0 HH2 TRP A 42 -0.078 17.224 -8.828 1.00 5.50 H new ATOM 693 N LYS A 43 -3.086 8.175 -6.114 1.00 31.11 N ATOM 694 CA LYS A 43 -3.491 7.264 -5.050 1.00 14.33 C ATOM 695 C LYS A 43 -3.125 7.829 -3.681 1.00 41.41 C ATOM 696 O LYS A 43 -1.981 8.220 -3.446 1.00 15.23 O ATOM 697 CB LYS A 43 -2.832 5.897 -5.242 1.00 30.31 C ATOM 698 CG LYS A 43 -3.144 4.910 -4.130 1.00 65.32 C ATOM 699 CD LYS A 43 -1.956 4.008 -3.837 1.00 34.25 C ATOM 700 CE LYS A 43 -2.225 2.574 -4.269 1.00 12.44 C ATOM 701 NZ LYS A 43 -2.433 2.468 -5.739 1.00 54.23 N ATOM 0 H LYS A 43 -2.437 7.771 -6.790 1.00 31.11 H new ATOM 0 HA LYS A 43 -4.574 7.148 -5.098 1.00 14.33 H new ATOM 0 HB2 LYS A 43 -3.159 5.476 -6.193 1.00 30.31 H new ATOM 0 HB3 LYS A 43 -1.752 6.029 -5.307 1.00 30.31 H new ATOM 0 HG2 LYS A 43 -3.421 5.453 -3.227 1.00 65.32 H new ATOM 0 HG3 LYS A 43 -4.003 4.302 -4.412 1.00 65.32 H new ATOM 0 HD2 LYS A 43 -1.074 4.386 -4.355 1.00 34.25 H new ATOM 0 HD3 LYS A 43 -1.734 4.032 -2.770 1.00 34.25 H new ATOM 0 HE2 LYS A 43 -1.387 1.943 -3.974 1.00 12.44 H new ATOM 0 HE3 LYS A 43 -3.106 2.197 -3.749 1.00 12.44 H new ATOM 0 HZ1 LYS A 43 -2.580 1.471 -5.998 1.00 54.23 H new ATOM 0 HZ2 LYS A 43 -3.269 3.023 -6.012 1.00 54.23 H new ATOM 0 HZ3 LYS A 43 -1.596 2.835 -6.235 1.00 54.23 H new ATOM 715 N VAL A 44 -4.102 7.868 -2.781 1.00 12.41 N ATOM 716 CA VAL A 44 -3.881 8.383 -1.435 1.00 14.13 C ATOM 717 C VAL A 44 -4.663 7.577 -0.403 1.00 53.43 C ATOM 718 O VAL A 44 -5.563 6.813 -0.751 1.00 3.21 O ATOM 719 CB VAL A 44 -4.287 9.865 -1.327 1.00 2.10 C ATOM 720 CG1 VAL A 44 -3.604 10.686 -2.410 1.00 63.22 C ATOM 721 CG2 VAL A 44 -5.799 10.011 -1.410 1.00 22.21 C ATOM 0 H VAL A 44 -5.054 7.549 -2.960 1.00 12.41 H new ATOM 0 HA VAL A 44 -2.814 8.291 -1.232 1.00 14.13 H new ATOM 0 HB VAL A 44 -3.961 10.243 -0.358 1.00 2.10 H new ATOM 0 HG11 VAL A 44 -3.903 11.730 -2.318 1.00 63.22 H new ATOM 0 HG12 VAL A 44 -2.523 10.607 -2.299 1.00 63.22 H new ATOM 0 HG13 VAL A 44 -3.896 10.310 -3.390 1.00 63.22 H new ATOM 0 HG21 VAL A 44 -6.068 11.064 -1.332 1.00 22.21 H new ATOM 0 HG22 VAL A 44 -6.151 9.616 -2.363 1.00 22.21 H new ATOM 0 HG23 VAL A 44 -6.263 9.457 -0.594 1.00 22.21 H new ATOM 731 N GLU A 45 -4.314 7.755 0.867 1.00 24.20 N ATOM 732 CA GLU A 45 -4.983 7.043 1.949 1.00 13.34 C ATOM 733 C GLU A 45 -5.696 8.018 2.882 1.00 12.12 C ATOM 734 O GLU A 45 -5.103 8.987 3.357 1.00 53.03 O ATOM 735 CB GLU A 45 -3.975 6.208 2.741 1.00 60.10 C ATOM 736 CG GLU A 45 -4.495 5.746 4.092 1.00 23.10 C ATOM 737 CD GLU A 45 -3.553 4.776 4.779 1.00 44.40 C ATOM 738 OE1 GLU A 45 -2.762 4.117 4.072 1.00 3.20 O ATOM 739 OE2 GLU A 45 -3.606 4.677 6.022 1.00 32.55 O ATOM 0 H GLU A 45 -3.572 8.386 1.172 1.00 24.20 H new ATOM 0 HA GLU A 45 -5.726 6.379 1.507 1.00 13.34 H new ATOM 0 HB2 GLU A 45 -3.696 5.335 2.151 1.00 60.10 H new ATOM 0 HB3 GLU A 45 -3.069 6.794 2.891 1.00 60.10 H new ATOM 0 HG2 GLU A 45 -4.649 6.613 4.734 1.00 23.10 H new ATOM 0 HG3 GLU A 45 -5.467 5.271 3.960 1.00 23.10 H new ATOM 746 N VAL A 46 -6.973 7.755 3.140 1.00 33.42 N ATOM 747 CA VAL A 46 -7.768 8.607 4.016 1.00 11.20 C ATOM 748 C VAL A 46 -8.789 7.790 4.800 1.00 40.11 C ATOM 749 O VAL A 46 -9.477 6.937 4.241 1.00 24.43 O ATOM 750 CB VAL A 46 -8.505 9.700 3.218 1.00 23.34 C ATOM 751 CG1 VAL A 46 -7.551 10.826 2.850 1.00 54.31 C ATOM 752 CG2 VAL A 46 -9.149 9.107 1.974 1.00 14.44 C ATOM 0 H VAL A 46 -7.479 6.958 2.754 1.00 33.42 H new ATOM 0 HA VAL A 46 -7.075 9.080 4.712 1.00 11.20 H new ATOM 0 HB VAL A 46 -9.294 10.115 3.845 1.00 23.34 H new ATOM 0 HG11 VAL A 46 -8.089 11.589 2.287 1.00 54.31 H new ATOM 0 HG12 VAL A 46 -7.141 11.267 3.759 1.00 54.31 H new ATOM 0 HG13 VAL A 46 -6.739 10.430 2.240 1.00 54.31 H new ATOM 0 HG21 VAL A 46 -9.665 9.892 1.422 1.00 14.44 H new ATOM 0 HG22 VAL A 46 -8.379 8.665 1.341 1.00 14.44 H new ATOM 0 HG23 VAL A 46 -9.865 8.338 2.266 1.00 14.44 H new ATOM 762 N ASN A 47 -8.882 8.058 6.098 1.00 13.43 N ATOM 763 CA ASN A 47 -9.820 7.348 6.960 1.00 21.31 C ATOM 764 C ASN A 47 -9.862 5.863 6.611 1.00 44.11 C ATOM 765 O ASN A 47 -10.875 5.356 6.129 1.00 10.42 O ATOM 766 CB ASN A 47 -11.220 7.952 6.834 1.00 43.30 C ATOM 767 CG ASN A 47 -11.523 8.419 5.423 1.00 1.24 C ATOM 768 OD1 ASN A 47 -11.296 9.579 5.079 1.00 0.23 O ATOM 769 ND2 ASN A 47 -12.039 7.515 4.599 1.00 21.11 N ATOM 0 H ASN A 47 -8.319 8.762 6.576 1.00 13.43 H new ATOM 0 HA ASN A 47 -9.478 7.452 7.990 1.00 21.31 H new ATOM 0 HB2 ASN A 47 -11.961 7.212 7.136 1.00 43.30 H new ATOM 0 HB3 ASN A 47 -11.313 8.794 7.520 1.00 43.30 H new ATOM 0 HD21 ASN A 47 -12.264 7.771 3.638 1.00 21.11 H new ATOM 0 HD22 ASN A 47 -12.211 6.565 4.927 1.00 21.11 H new ATOM 776 N ASP A 48 -8.754 5.172 6.858 1.00 75.33 N ATOM 777 CA ASP A 48 -8.664 3.745 6.571 1.00 34.43 C ATOM 778 C ASP A 48 -9.341 3.413 5.245 1.00 61.21 C ATOM 779 O ASP A 48 -9.987 2.374 5.109 1.00 34.04 O ATOM 780 CB ASP A 48 -9.303 2.935 7.701 1.00 74.25 C ATOM 781 CG ASP A 48 -8.523 1.676 8.024 1.00 44.12 C ATOM 782 OD1 ASP A 48 -8.228 0.903 7.088 1.00 52.22 O ATOM 783 OD2 ASP A 48 -8.205 1.464 9.213 1.00 52.23 O ATOM 0 H ASP A 48 -7.907 5.577 7.256 1.00 75.33 H new ATOM 0 HA ASP A 48 -7.609 3.481 6.496 1.00 34.43 H new ATOM 0 HB2 ASP A 48 -9.372 3.555 8.595 1.00 74.25 H new ATOM 0 HB3 ASP A 48 -10.321 2.666 7.420 1.00 74.25 H new ATOM 788 N ARG A 49 -9.188 4.303 4.270 1.00 70.33 N ATOM 789 CA ARG A 49 -9.786 4.105 2.955 1.00 50.42 C ATOM 790 C ARG A 49 -8.941 4.764 1.869 1.00 43.43 C ATOM 791 O ARG A 49 -9.150 5.928 1.528 1.00 44.31 O ATOM 792 CB ARG A 49 -11.206 4.674 2.926 1.00 1.02 C ATOM 793 CG ARG A 49 -12.289 3.608 2.917 1.00 60.33 C ATOM 794 CD ARG A 49 -12.382 2.921 1.563 1.00 34.43 C ATOM 795 NE ARG A 49 -13.712 3.052 0.973 1.00 1.14 N ATOM 796 CZ ARG A 49 -14.746 2.292 1.315 1.00 31.32 C ATOM 797 NH1 ARG A 49 -14.605 1.351 2.239 1.00 61.02 N ATOM 798 NH2 ARG A 49 -15.925 2.472 0.733 1.00 2.01 N ATOM 0 H ARG A 49 -8.655 5.168 4.366 1.00 70.33 H new ATOM 0 HA ARG A 49 -9.827 3.033 2.760 1.00 50.42 H new ATOM 0 HB2 ARG A 49 -11.348 5.317 3.794 1.00 1.02 H new ATOM 0 HB3 ARG A 49 -11.319 5.302 2.042 1.00 1.02 H new ATOM 0 HG2 ARG A 49 -12.079 2.867 3.689 1.00 60.33 H new ATOM 0 HG3 ARG A 49 -13.249 4.061 3.163 1.00 60.33 H new ATOM 0 HD2 ARG A 49 -11.642 3.350 0.887 1.00 34.43 H new ATOM 0 HD3 ARG A 49 -12.137 1.865 1.675 1.00 34.43 H new ATOM 0 HE ARG A 49 -13.854 3.766 0.259 1.00 1.14 H new ATOM 0 HH11 ARG A 49 -13.701 1.210 2.689 1.00 61.02 H new ATOM 0 HH12 ARG A 49 -15.401 0.769 2.500 1.00 61.02 H new ATOM 0 HH21 ARG A 49 -16.038 3.195 0.022 1.00 2.01 H new ATOM 0 HH22 ARG A 49 -16.718 1.888 0.997 1.00 2.01 H new ATOM 812 N GLN A 50 -7.986 4.012 1.331 1.00 75.24 N ATOM 813 CA GLN A 50 -7.109 4.524 0.284 1.00 33.24 C ATOM 814 C GLN A 50 -7.624 4.134 -1.097 1.00 74.31 C ATOM 815 O GLN A 50 -8.258 3.092 -1.263 1.00 50.31 O ATOM 816 CB GLN A 50 -5.687 3.997 0.479 1.00 63.50 C ATOM 817 CG GLN A 50 -5.500 2.562 0.011 1.00 51.33 C ATOM 818 CD GLN A 50 -4.592 2.457 -1.199 1.00 35.21 C ATOM 819 OE1 GLN A 50 -5.041 2.138 -2.300 1.00 55.34 O ATOM 820 NE2 GLN A 50 -3.307 2.724 -1.000 1.00 51.41 N ATOM 0 H GLN A 50 -7.800 3.047 1.603 1.00 75.24 H new ATOM 0 HA GLN A 50 -7.099 5.612 0.353 1.00 33.24 H new ATOM 0 HB2 GLN A 50 -4.993 4.640 -0.062 1.00 63.50 H new ATOM 0 HB3 GLN A 50 -5.426 4.063 1.535 1.00 63.50 H new ATOM 0 HG2 GLN A 50 -5.084 1.969 0.826 1.00 51.33 H new ATOM 0 HG3 GLN A 50 -6.472 2.133 -0.231 1.00 51.33 H new ATOM 0 HE21 GLN A 50 -2.978 2.985 -0.070 1.00 51.41 H new ATOM 0 HE22 GLN A 50 -2.648 2.669 -1.777 1.00 51.41 H new ATOM 829 N GLY A 51 -7.348 4.978 -2.087 1.00 21.33 N ATOM 830 CA GLY A 51 -7.791 4.704 -3.441 1.00 72.41 C ATOM 831 C GLY A 51 -7.104 5.584 -4.466 1.00 1.55 C ATOM 832 O GLY A 51 -5.908 5.438 -4.718 1.00 42.30 O ATOM 0 H GLY A 51 -6.825 5.847 -1.975 1.00 21.33 H new ATOM 0 HA2 GLY A 51 -7.599 3.658 -3.678 1.00 72.41 H new ATOM 0 HA3 GLY A 51 -8.869 4.852 -3.504 1.00 72.41 H new ATOM 836 N PHE A 52 -7.861 6.501 -5.059 1.00 35.11 N ATOM 837 CA PHE A 52 -7.319 7.407 -6.064 1.00 43.31 C ATOM 838 C PHE A 52 -7.934 8.797 -5.932 1.00 1.41 C ATOM 839 O PHE A 52 -9.154 8.956 -5.978 1.00 61.32 O ATOM 840 CB PHE A 52 -7.573 6.856 -7.469 1.00 2.23 C ATOM 841 CG PHE A 52 -6.536 5.868 -7.922 1.00 0.52 C ATOM 842 CD1 PHE A 52 -5.268 6.293 -8.285 1.00 71.43 C ATOM 843 CD2 PHE A 52 -6.830 4.516 -7.985 1.00 24.24 C ATOM 844 CE1 PHE A 52 -4.311 5.386 -8.702 1.00 55.24 C ATOM 845 CE2 PHE A 52 -5.877 3.605 -8.400 1.00 70.23 C ATOM 846 CZ PHE A 52 -4.617 4.041 -8.761 1.00 21.41 C ATOM 0 H PHE A 52 -8.852 6.636 -4.861 1.00 35.11 H new ATOM 0 HA PHE A 52 -6.244 7.488 -5.902 1.00 43.31 H new ATOM 0 HB2 PHE A 52 -8.553 6.379 -7.492 1.00 2.23 H new ATOM 0 HB3 PHE A 52 -7.606 7.685 -8.175 1.00 2.23 H new ATOM 0 HD1 PHE A 52 -5.024 7.344 -8.242 1.00 71.43 H new ATOM 0 HD2 PHE A 52 -7.814 4.170 -7.707 1.00 24.24 H new ATOM 0 HE1 PHE A 52 -3.326 5.729 -8.981 1.00 55.24 H new ATOM 0 HE2 PHE A 52 -6.117 2.553 -8.442 1.00 70.23 H new ATOM 0 HZ PHE A 52 -3.872 3.331 -9.089 1.00 21.41 H new ATOM 856 N VAL A 53 -7.080 9.803 -5.766 1.00 70.35 N ATOM 857 CA VAL A 53 -7.538 11.180 -5.628 1.00 31.11 C ATOM 858 C VAL A 53 -7.206 11.997 -6.871 1.00 54.14 C ATOM 859 O VAL A 53 -6.133 11.870 -7.460 1.00 64.20 O ATOM 860 CB VAL A 53 -6.909 11.860 -4.397 1.00 62.53 C ATOM 861 CG1 VAL A 53 -5.911 12.924 -4.827 1.00 63.10 C ATOM 862 CG2 VAL A 53 -7.989 12.458 -3.509 1.00 31.42 C ATOM 0 H VAL A 53 -6.067 9.689 -5.724 1.00 70.35 H new ATOM 0 HA VAL A 53 -8.620 11.142 -5.500 1.00 31.11 H new ATOM 0 HB VAL A 53 -6.374 11.106 -3.820 1.00 62.53 H new ATOM 0 HG11 VAL A 53 -5.477 13.394 -3.944 1.00 63.10 H new ATOM 0 HG12 VAL A 53 -5.120 12.463 -5.419 1.00 63.10 H new ATOM 0 HG13 VAL A 53 -6.420 13.679 -5.426 1.00 63.10 H new ATOM 0 HG21 VAL A 53 -7.527 12.934 -2.644 1.00 31.42 H new ATOM 0 HG22 VAL A 53 -8.554 13.200 -4.073 1.00 31.42 H new ATOM 0 HG23 VAL A 53 -8.661 11.669 -3.172 1.00 31.42 H new ATOM 872 N PRO A 54 -8.149 12.858 -7.282 1.00 51.23 N ATOM 873 CA PRO A 54 -7.980 13.715 -8.460 1.00 24.13 C ATOM 874 C PRO A 54 -6.940 14.808 -8.237 1.00 22.33 C ATOM 875 O PRO A 54 -7.089 15.647 -7.349 1.00 45.24 O ATOM 876 CB PRO A 54 -9.368 14.329 -8.654 1.00 10.50 C ATOM 877 CG PRO A 54 -9.990 14.296 -7.301 1.00 20.43 C ATOM 878 CD PRO A 54 -9.453 13.062 -6.629 1.00 2.32 C ATOM 0 HA PRO A 54 -7.622 13.155 -9.324 1.00 24.13 H new ATOM 0 HB2 PRO A 54 -9.300 15.349 -9.034 1.00 10.50 H new ATOM 0 HB3 PRO A 54 -9.956 13.759 -9.374 1.00 10.50 H new ATOM 0 HG2 PRO A 54 -9.737 15.191 -6.733 1.00 20.43 H new ATOM 0 HG3 PRO A 54 -11.077 14.260 -7.372 1.00 20.43 H new ATOM 0 HD2 PRO A 54 -9.346 13.204 -5.554 1.00 2.32 H new ATOM 0 HD3 PRO A 54 -10.113 12.206 -6.773 1.00 2.32 H new ATOM 886 N ALA A 55 -5.887 14.791 -9.048 1.00 53.00 N ATOM 887 CA ALA A 55 -4.824 15.782 -8.940 1.00 51.35 C ATOM 888 C ALA A 55 -5.354 17.187 -9.210 1.00 24.31 C ATOM 889 O ALA A 55 -5.210 18.084 -8.380 1.00 41.23 O ATOM 890 CB ALA A 55 -3.693 15.449 -9.902 1.00 2.32 C ATOM 0 H ALA A 55 -5.748 14.102 -9.787 1.00 53.00 H new ATOM 0 HA ALA A 55 -4.439 15.757 -7.921 1.00 51.35 H new ATOM 0 HB1 ALA A 55 -2.906 16.197 -9.811 1.00 2.32 H new ATOM 0 HB2 ALA A 55 -3.289 14.466 -9.662 1.00 2.32 H new ATOM 0 HB3 ALA A 55 -4.073 15.445 -10.923 1.00 2.32 H new ATOM 896 N ALA A 56 -5.966 17.370 -10.375 1.00 62.22 N ATOM 897 CA ALA A 56 -6.518 18.665 -10.753 1.00 22.10 C ATOM 898 C ALA A 56 -7.362 19.251 -9.627 1.00 14.32 C ATOM 899 O ALA A 56 -7.412 20.468 -9.443 1.00 65.25 O ATOM 900 CB ALA A 56 -7.345 18.536 -12.023 1.00 70.24 C ATOM 0 H ALA A 56 -6.092 16.638 -11.074 1.00 62.22 H new ATOM 0 HA ALA A 56 -5.688 19.345 -10.941 1.00 22.10 H new ATOM 0 HB1 ALA A 56 -7.751 19.511 -12.293 1.00 70.24 H new ATOM 0 HB2 ALA A 56 -6.714 18.169 -12.832 1.00 70.24 H new ATOM 0 HB3 ALA A 56 -8.163 17.836 -11.855 1.00 70.24 H new ATOM 906 N TYR A 57 -8.026 18.379 -8.876 1.00 1.41 N ATOM 907 CA TYR A 57 -8.871 18.811 -7.769 1.00 54.54 C ATOM 908 C TYR A 57 -8.106 18.769 -6.450 1.00 40.43 C ATOM 909 O TYR A 57 -8.648 18.379 -5.416 1.00 73.24 O ATOM 910 CB TYR A 57 -10.117 17.929 -7.677 1.00 54.02 C ATOM 911 CG TYR A 57 -11.114 18.171 -8.788 1.00 13.10 C ATOM 912 CD1 TYR A 57 -11.589 19.449 -9.055 1.00 53.32 C ATOM 913 CD2 TYR A 57 -11.582 17.122 -9.569 1.00 70.15 C ATOM 914 CE1 TYR A 57 -12.501 19.675 -10.068 1.00 43.35 C ATOM 915 CE2 TYR A 57 -12.492 17.339 -10.586 1.00 32.23 C ATOM 916 CZ TYR A 57 -12.949 18.617 -10.831 1.00 63.02 C ATOM 917 OH TYR A 57 -13.856 18.837 -11.842 1.00 35.13 O ATOM 0 H TYR A 57 -7.995 17.369 -9.014 1.00 1.41 H new ATOM 0 HA TYR A 57 -9.175 19.840 -7.958 1.00 54.54 H new ATOM 0 HB2 TYR A 57 -9.813 16.882 -7.695 1.00 54.02 H new ATOM 0 HB3 TYR A 57 -10.605 18.103 -6.718 1.00 54.02 H new ATOM 0 HD1 TYR A 57 -11.239 20.280 -8.461 1.00 53.32 H new ATOM 0 HD2 TYR A 57 -11.229 16.119 -9.378 1.00 70.15 H new ATOM 0 HE1 TYR A 57 -12.861 20.675 -10.261 1.00 43.35 H new ATOM 0 HE2 TYR A 57 -12.843 16.512 -11.186 1.00 32.23 H new ATOM 0 HH TYR A 57 -14.067 17.988 -12.283 1.00 35.13 H new ATOM 927 N VAL A 58 -6.841 19.176 -6.494 1.00 70.54 N ATOM 928 CA VAL A 58 -6.000 19.187 -5.304 1.00 23.33 C ATOM 929 C VAL A 58 -4.969 20.308 -5.370 1.00 21.03 C ATOM 930 O VAL A 58 -4.799 20.951 -6.406 1.00 72.41 O ATOM 931 CB VAL A 58 -5.269 17.843 -5.120 1.00 14.11 C ATOM 932 CG1 VAL A 58 -3.852 17.927 -5.665 1.00 24.24 C ATOM 933 CG2 VAL A 58 -5.263 17.437 -3.654 1.00 30.20 C ATOM 0 H VAL A 58 -6.377 19.502 -7.342 1.00 70.54 H new ATOM 0 HA VAL A 58 -6.660 19.353 -4.452 1.00 23.33 H new ATOM 0 HB VAL A 58 -5.804 17.078 -5.683 1.00 14.11 H new ATOM 0 HG11 VAL A 58 -3.351 16.969 -5.526 1.00 24.24 H new ATOM 0 HG12 VAL A 58 -3.884 18.169 -6.727 1.00 24.24 H new ATOM 0 HG13 VAL A 58 -3.303 18.704 -5.133 1.00 24.24 H new ATOM 0 HG21 VAL A 58 -4.743 16.486 -3.542 1.00 30.20 H new ATOM 0 HG22 VAL A 58 -4.753 18.201 -3.067 1.00 30.20 H new ATOM 0 HG23 VAL A 58 -6.289 17.333 -3.301 1.00 30.20 H new ATOM 943 N LYS A 59 -4.281 20.538 -4.256 1.00 54.42 N ATOM 944 CA LYS A 59 -3.265 21.581 -4.186 1.00 43.11 C ATOM 945 C LYS A 59 -2.254 21.282 -3.084 1.00 2.13 C ATOM 946 O LYS A 59 -2.597 21.258 -1.902 1.00 12.34 O ATOM 947 CB LYS A 59 -3.918 22.943 -3.938 1.00 64.22 C ATOM 948 CG LYS A 59 -4.108 23.765 -5.201 1.00 43.10 C ATOM 949 CD LYS A 59 -3.841 25.240 -4.951 1.00 52.14 C ATOM 950 CE LYS A 59 -4.856 25.835 -3.987 1.00 75.54 C ATOM 951 NZ LYS A 59 -5.607 26.966 -4.600 1.00 23.31 N ATOM 0 H LYS A 59 -4.409 20.016 -3.389 1.00 54.42 H new ATOM 0 HA LYS A 59 -2.739 21.606 -5.141 1.00 43.11 H new ATOM 0 HB2 LYS A 59 -4.888 22.791 -3.464 1.00 64.22 H new ATOM 0 HB3 LYS A 59 -3.305 23.508 -3.236 1.00 64.22 H new ATOM 0 HG2 LYS A 59 -3.437 23.399 -5.979 1.00 43.10 H new ATOM 0 HG3 LYS A 59 -5.125 23.636 -5.571 1.00 43.10 H new ATOM 0 HD2 LYS A 59 -2.837 25.366 -4.547 1.00 52.14 H new ATOM 0 HD3 LYS A 59 -3.874 25.782 -5.896 1.00 52.14 H new ATOM 0 HE2 LYS A 59 -5.557 25.061 -3.674 1.00 75.54 H new ATOM 0 HE3 LYS A 59 -4.344 26.183 -3.090 1.00 75.54 H new ATOM 0 HZ1 LYS A 59 -6.289 27.344 -3.911 1.00 23.31 H new ATOM 0 HZ2 LYS A 59 -4.941 27.716 -4.876 1.00 23.31 H new ATOM 0 HZ3 LYS A 59 -6.116 26.629 -5.442 1.00 23.31 H new ATOM 965 N LYS A 60 -1.005 21.056 -3.478 1.00 32.42 N ATOM 966 CA LYS A 60 0.057 20.761 -2.524 1.00 22.23 C ATOM 967 C LYS A 60 0.314 21.954 -1.609 1.00 50.54 C ATOM 968 O LYS A 60 1.116 22.833 -1.929 1.00 10.11 O ATOM 969 CB LYS A 60 1.344 20.384 -3.262 1.00 52.40 C ATOM 970 CG LYS A 60 2.220 19.408 -2.497 1.00 62.54 C ATOM 971 CD LYS A 60 2.653 19.978 -1.157 1.00 60.11 C ATOM 972 CE LYS A 60 4.072 19.558 -0.805 1.00 32.03 C ATOM 973 NZ LYS A 60 4.094 18.322 0.025 1.00 23.41 N ATOM 0 H LYS A 60 -0.704 21.072 -4.452 1.00 32.42 H new ATOM 0 HA LYS A 60 -0.263 19.918 -1.911 1.00 22.23 H new ATOM 0 HB2 LYS A 60 1.085 19.948 -4.227 1.00 52.40 H new ATOM 0 HB3 LYS A 60 1.915 21.290 -3.465 1.00 52.40 H new ATOM 0 HG2 LYS A 60 1.676 18.477 -2.338 1.00 62.54 H new ATOM 0 HG3 LYS A 60 3.101 19.165 -3.092 1.00 62.54 H new ATOM 0 HD2 LYS A 60 2.591 21.066 -1.186 1.00 60.11 H new ATOM 0 HD3 LYS A 60 1.969 19.640 -0.379 1.00 60.11 H new ATOM 0 HE2 LYS A 60 4.639 19.391 -1.721 1.00 32.03 H new ATOM 0 HE3 LYS A 60 4.567 20.366 -0.267 1.00 32.03 H new ATOM 0 HZ1 LYS A 60 5.079 18.068 0.244 1.00 23.41 H new ATOM 0 HZ2 LYS A 60 3.574 18.489 0.910 1.00 23.41 H new ATOM 0 HZ3 LYS A 60 3.644 17.544 -0.499 1.00 23.41 H new ATOM 987 N LEU A 61 -0.370 21.980 -0.471 1.00 30.41 N ATOM 988 CA LEU A 61 -0.215 23.065 0.491 1.00 3.22 C ATOM 989 C LEU A 61 0.249 22.532 1.843 1.00 14.32 C ATOM 990 O LEU A 61 -0.408 22.744 2.863 1.00 22.20 O ATOM 991 CB LEU A 61 -1.534 23.822 0.653 1.00 32.14 C ATOM 992 CG LEU A 61 -2.242 24.223 -0.642 1.00 23.44 C ATOM 993 CD1 LEU A 61 -3.733 24.397 -0.403 1.00 15.22 C ATOM 994 CD2 LEU A 61 -1.637 25.500 -1.207 1.00 31.44 C ATOM 0 H LEU A 61 -1.038 21.261 -0.192 1.00 30.41 H new ATOM 0 HA LEU A 61 0.544 23.749 0.111 1.00 3.22 H new ATOM 0 HB2 LEU A 61 -2.214 23.204 1.239 1.00 32.14 H new ATOM 0 HB3 LEU A 61 -1.343 24.725 1.233 1.00 32.14 H new ATOM 0 HG LEU A 61 -2.103 23.425 -1.372 1.00 23.44 H new ATOM 0 HD11 LEU A 61 -4.220 24.682 -1.335 1.00 15.22 H new ATOM 0 HD12 LEU A 61 -4.156 23.458 -0.045 1.00 15.22 H new ATOM 0 HD13 LEU A 61 -3.894 25.175 0.343 1.00 15.22 H new ATOM 0 HD21 LEU A 61 -2.153 25.770 -2.128 1.00 31.44 H new ATOM 0 HD22 LEU A 61 -1.745 26.306 -0.481 1.00 31.44 H new ATOM 0 HD23 LEU A 61 -0.580 25.340 -1.417 1.00 31.44 H new