USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=12 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= -3.14 X(o=-3.5,f=-3!) USER MOD Set 1.2: A 37 THR OG1 : rot -170:sc= -0.328 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= -0.299 X(o=-0.3,f=-0.064) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.544 USER MOD Single : A 24 THR OG1 : rot 15:sc= 0.117 USER MOD Single : A 25 MET CE :methyl -163:sc= -3.27! (180deg=-4.17!) USER MOD Single : A 26 LYS NZ :NH3+ -116:sc= 0.718 (180deg=-0.0162) 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= -2.07! USER MOD Single : A 38 ASN : amide:sc= -1.52 K(o=-1.5,f=-5.1!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.219) USER MOD Single : A 47 ASN : amide:sc= -3.7! C(o=-3.7!,f=-3.2!) USER MOD Single : A 50 GLN : amide:sc= -4.98! K(o=-5!,f=-1.3) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.496) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 8 2.046 15.469 1.072 1.00 2.44 N ATOM 104 CA LEU A 8 0.725 15.916 1.500 1.00 20.14 C ATOM 105 C LEU A 8 0.130 16.897 0.496 1.00 51.14 C ATOM 106 O LEU A 8 0.856 17.576 -0.230 1.00 64.13 O ATOM 107 CB LEU A 8 0.808 16.570 2.881 1.00 64.41 C ATOM 108 CG LEU A 8 0.060 15.856 4.008 1.00 43.24 C ATOM 109 CD1 LEU A 8 0.386 14.371 4.007 1.00 33.35 C ATOM 110 CD2 LEU A 8 0.403 16.479 5.353 1.00 11.02 C ATOM 0 HA LEU A 8 0.075 15.043 1.557 1.00 20.14 H new ATOM 0 HB2 LEU A 8 1.858 16.648 3.161 1.00 64.41 H new ATOM 0 HB3 LEU A 8 0.423 17.587 2.803 1.00 64.41 H new ATOM 0 HG LEU A 8 -1.011 15.972 3.839 1.00 43.24 H new ATOM 0 HD11 LEU A 8 -0.155 13.879 4.815 1.00 33.35 H new ATOM 0 HD12 LEU A 8 0.089 13.934 3.053 1.00 33.35 H new ATOM 0 HD13 LEU A 8 1.458 14.234 4.151 1.00 33.35 H new ATOM 0 HD21 LEU A 8 -0.138 15.959 6.143 1.00 11.02 H new ATOM 0 HD22 LEU A 8 1.475 16.394 5.530 1.00 11.02 H new ATOM 0 HD23 LEU A 8 0.118 17.531 5.350 1.00 11.02 H new ATOM 122 N VAL A 9 -1.197 16.968 0.460 1.00 10.35 N ATOM 123 CA VAL A 9 -1.890 17.869 -0.453 1.00 14.14 C ATOM 124 C VAL A 9 -3.179 18.396 0.168 1.00 34.41 C ATOM 125 O VAL A 9 -3.651 17.877 1.181 1.00 2.01 O ATOM 126 CB VAL A 9 -2.223 17.171 -1.785 1.00 2.22 C ATOM 127 CG1 VAL A 9 -0.956 16.645 -2.443 1.00 33.13 C ATOM 128 CG2 VAL A 9 -3.224 16.048 -1.562 1.00 70.20 C ATOM 0 H VAL A 9 -1.814 16.412 1.053 1.00 10.35 H new ATOM 0 HA VAL A 9 -1.216 18.703 -0.647 1.00 14.14 H new ATOM 0 HB VAL A 9 -2.675 17.902 -2.455 1.00 2.22 H new ATOM 0 HG11 VAL A 9 -1.211 16.155 -3.383 1.00 33.13 H new ATOM 0 HG12 VAL A 9 -0.276 17.474 -2.639 1.00 33.13 H new ATOM 0 HG13 VAL A 9 -0.472 15.928 -1.780 1.00 33.13 H new ATOM 0 HG21 VAL A 9 -3.448 15.566 -2.514 1.00 70.20 H new ATOM 0 HG22 VAL A 9 -2.802 15.315 -0.874 1.00 70.20 H new ATOM 0 HG23 VAL A 9 -4.141 16.457 -1.138 1.00 70.20 H new ATOM 138 N LEU A 10 -3.746 19.428 -0.446 1.00 11.53 N ATOM 139 CA LEU A 10 -4.983 20.026 0.046 1.00 3.30 C ATOM 140 C LEU A 10 -6.121 19.817 -0.947 1.00 51.34 C ATOM 141 O LEU A 10 -5.919 19.878 -2.160 1.00 12.33 O ATOM 142 CB LEU A 10 -4.783 21.521 0.303 1.00 63.10 C ATOM 143 CG LEU A 10 -4.241 21.898 1.682 1.00 13.33 C ATOM 144 CD1 LEU A 10 -5.337 21.798 2.732 1.00 55.13 C ATOM 145 CD2 LEU A 10 -3.062 21.011 2.054 1.00 73.24 C ATOM 0 H LEU A 10 -3.369 19.869 -1.285 1.00 11.53 H new ATOM 0 HA LEU A 10 -5.248 19.535 0.982 1.00 3.30 H new ATOM 0 HB2 LEU A 10 -4.101 21.911 -0.452 1.00 63.10 H new ATOM 0 HB3 LEU A 10 -5.739 22.025 0.160 1.00 63.10 H new ATOM 0 HG LEU A 10 -3.895 22.931 1.644 1.00 13.33 H new ATOM 0 HD11 LEU A 10 -4.933 22.070 3.707 1.00 55.13 H new ATOM 0 HD12 LEU A 10 -6.151 22.476 2.475 1.00 55.13 H new ATOM 0 HD13 LEU A 10 -5.714 20.776 2.768 1.00 55.13 H new ATOM 0 HD21 LEU A 10 -2.690 21.294 3.039 1.00 73.24 H new ATOM 0 HD22 LEU A 10 -3.382 19.969 2.073 1.00 73.24 H new ATOM 0 HD23 LEU A 10 -2.268 21.133 1.317 1.00 73.24 H new ATOM 157 N ALA A 11 -7.318 19.573 -0.425 1.00 32.44 N ATOM 158 CA ALA A 11 -8.490 19.359 -1.265 1.00 43.12 C ATOM 159 C ALA A 11 -8.896 20.645 -1.978 1.00 22.33 C ATOM 160 O ALA A 11 -9.347 21.601 -1.346 1.00 34.21 O ATOM 161 CB ALA A 11 -9.647 18.827 -0.433 1.00 23.33 C ATOM 0 H ALA A 11 -7.502 19.519 0.577 1.00 32.44 H new ATOM 0 HA ALA A 11 -8.233 18.619 -2.023 1.00 43.12 H new ATOM 0 HB1 ALA A 11 -10.515 18.672 -1.074 1.00 23.33 H new ATOM 0 HB2 ALA A 11 -9.361 17.880 0.025 1.00 23.33 H new ATOM 0 HB3 ALA A 11 -9.896 19.547 0.347 1.00 23.33 H new ATOM 167 N LEU A 12 -8.732 20.662 -3.296 1.00 31.11 N ATOM 168 CA LEU A 12 -9.081 21.831 -4.095 1.00 53.40 C ATOM 169 C LEU A 12 -10.564 21.823 -4.454 1.00 22.14 C ATOM 170 O LEU A 12 -11.179 22.877 -4.619 1.00 61.41 O ATOM 171 CB LEU A 12 -8.237 21.873 -5.370 1.00 2.12 C ATOM 172 CG LEU A 12 -8.167 23.223 -6.085 1.00 74.20 C ATOM 173 CD1 LEU A 12 -9.479 23.519 -6.795 1.00 71.44 C ATOM 174 CD2 LEU A 12 -7.831 24.332 -5.099 1.00 43.12 C ATOM 0 H LEU A 12 -8.360 19.879 -3.834 1.00 31.11 H new ATOM 0 HA LEU A 12 -8.875 22.721 -3.500 1.00 53.40 H new ATOM 0 HB2 LEU A 12 -7.222 21.564 -5.120 1.00 2.12 H new ATOM 0 HB3 LEU A 12 -8.632 21.135 -6.068 1.00 2.12 H new ATOM 0 HG LEU A 12 -7.375 23.176 -6.832 1.00 74.20 H new ATOM 0 HD11 LEU A 12 -9.411 24.483 -7.298 1.00 71.44 H new ATOM 0 HD12 LEU A 12 -9.679 22.739 -7.530 1.00 71.44 H new ATOM 0 HD13 LEU A 12 -10.289 23.547 -6.066 1.00 71.44 H new ATOM 0 HD21 LEU A 12 -7.785 25.285 -5.625 1.00 43.12 H new ATOM 0 HD22 LEU A 12 -8.601 24.379 -4.329 1.00 43.12 H new ATOM 0 HD23 LEU A 12 -6.866 24.127 -4.636 1.00 43.12 H new ATOM 186 N TYR A 13 -11.132 20.628 -4.570 1.00 71.00 N ATOM 187 CA TYR A 13 -12.543 20.482 -4.909 1.00 3.20 C ATOM 188 C TYR A 13 -13.202 19.410 -4.047 1.00 70.32 C ATOM 189 O TYR A 13 -12.626 18.348 -3.808 1.00 44.42 O ATOM 190 CB TYR A 13 -12.699 20.130 -6.389 1.00 54.33 C ATOM 191 CG TYR A 13 -14.126 19.832 -6.793 1.00 44.21 C ATOM 192 CD1 TYR A 13 -15.169 20.658 -6.392 1.00 22.10 C ATOM 193 CD2 TYR A 13 -14.430 18.725 -7.575 1.00 34.22 C ATOM 194 CE1 TYR A 13 -16.474 20.389 -6.758 1.00 4.31 C ATOM 195 CE2 TYR A 13 -15.732 18.449 -7.947 1.00 1.33 C ATOM 196 CZ TYR A 13 -16.750 19.284 -7.536 1.00 0.24 C ATOM 197 OH TYR A 13 -18.048 19.012 -7.903 1.00 10.43 O ATOM 0 H TYR A 13 -10.637 19.746 -4.434 1.00 71.00 H new ATOM 0 HA TYR A 13 -13.038 21.433 -4.715 1.00 3.20 H new ATOM 0 HB2 TYR A 13 -12.325 20.957 -6.992 1.00 54.33 H new ATOM 0 HB3 TYR A 13 -12.078 19.264 -6.615 1.00 54.33 H new ATOM 0 HD1 TYR A 13 -14.956 21.525 -5.784 1.00 22.10 H new ATOM 0 HD2 TYR A 13 -13.635 18.069 -7.898 1.00 34.22 H new ATOM 0 HE1 TYR A 13 -17.273 21.040 -6.437 1.00 4.31 H new ATOM 0 HE2 TYR A 13 -15.951 17.584 -8.556 1.00 1.33 H new ATOM 0 HH TYR A 13 -18.070 18.200 -8.451 1.00 10.43 H new ATOM 207 N ASP A 14 -14.414 19.695 -3.584 1.00 70.12 N ATOM 208 CA ASP A 14 -15.155 18.755 -2.750 1.00 45.32 C ATOM 209 C ASP A 14 -15.661 17.577 -3.577 1.00 11.43 C ATOM 210 O ASP A 14 -16.687 17.674 -4.251 1.00 1.53 O ATOM 211 CB ASP A 14 -16.329 19.460 -2.070 1.00 54.14 C ATOM 212 CG ASP A 14 -16.432 19.123 -0.596 1.00 1.42 C ATOM 213 OD1 ASP A 14 -15.707 19.747 0.207 1.00 4.04 O ATOM 214 OD2 ASP A 14 -17.238 18.237 -0.245 1.00 30.22 O ATOM 0 H ASP A 14 -14.905 20.569 -3.772 1.00 70.12 H new ATOM 0 HA ASP A 14 -14.479 18.374 -1.985 1.00 45.32 H new ATOM 0 HB2 ASP A 14 -16.218 20.538 -2.186 1.00 54.14 H new ATOM 0 HB3 ASP A 14 -17.256 19.179 -2.569 1.00 54.14 H new ATOM 219 N TYR A 15 -14.935 16.467 -3.521 1.00 20.52 N ATOM 220 CA TYR A 15 -15.309 15.271 -4.267 1.00 24.11 C ATOM 221 C TYR A 15 -15.968 14.242 -3.353 1.00 50.41 C ATOM 222 O TYR A 15 -15.459 13.938 -2.275 1.00 3.00 O ATOM 223 CB TYR A 15 -14.079 14.658 -4.939 1.00 4.32 C ATOM 224 CG TYR A 15 -14.331 14.193 -6.355 1.00 30.30 C ATOM 225 CD1 TYR A 15 -14.456 15.105 -7.395 1.00 42.53 C ATOM 226 CD2 TYR A 15 -14.446 12.841 -6.653 1.00 22.52 C ATOM 227 CE1 TYR A 15 -14.687 14.685 -8.691 1.00 32.13 C ATOM 228 CE2 TYR A 15 -14.676 12.411 -7.945 1.00 64.24 C ATOM 229 CZ TYR A 15 -14.796 13.337 -8.961 1.00 22.33 C ATOM 230 OH TYR A 15 -15.026 12.913 -10.249 1.00 72.35 O ATOM 0 H TYR A 15 -14.084 16.370 -2.967 1.00 20.52 H new ATOM 0 HA TYR A 15 -16.027 15.562 -5.034 1.00 24.11 H new ATOM 0 HB2 TYR A 15 -13.274 15.393 -4.945 1.00 4.32 H new ATOM 0 HB3 TYR A 15 -13.734 13.813 -4.344 1.00 4.32 H new ATOM 0 HD1 TYR A 15 -14.371 16.161 -7.187 1.00 42.53 H new ATOM 0 HD2 TYR A 15 -14.354 12.113 -5.860 1.00 22.52 H new ATOM 0 HE1 TYR A 15 -14.782 15.408 -9.488 1.00 32.13 H new ATOM 0 HE2 TYR A 15 -14.761 11.356 -8.159 1.00 64.24 H new ATOM 0 HH TYR A 15 -15.075 11.934 -10.267 1.00 72.35 H new ATOM 240 N GLN A 16 -17.104 13.711 -3.794 1.00 23.21 N ATOM 241 CA GLN A 16 -17.833 12.716 -3.016 1.00 55.43 C ATOM 242 C GLN A 16 -17.502 11.305 -3.490 1.00 31.04 C ATOM 243 O GLN A 16 -18.235 10.358 -3.206 1.00 24.20 O ATOM 244 CB GLN A 16 -19.340 12.962 -3.121 1.00 23.44 C ATOM 245 CG GLN A 16 -19.781 14.295 -2.538 1.00 21.53 C ATOM 246 CD GLN A 16 -21.190 14.250 -1.980 1.00 23.34 C ATOM 247 OE1 GLN A 16 -22.041 15.060 -2.346 1.00 51.41 O ATOM 248 NE2 GLN A 16 -21.443 13.299 -1.088 1.00 15.33 N ATOM 0 H GLN A 16 -17.539 13.953 -4.684 1.00 23.21 H new ATOM 0 HA GLN A 16 -17.527 12.810 -1.974 1.00 55.43 H new ATOM 0 HB2 GLN A 16 -19.635 12.918 -4.169 1.00 23.44 H new ATOM 0 HB3 GLN A 16 -19.868 12.158 -2.608 1.00 23.44 H new ATOM 0 HG2 GLN A 16 -19.090 14.588 -1.747 1.00 21.53 H new ATOM 0 HG3 GLN A 16 -19.725 15.062 -3.311 1.00 21.53 H new ATOM 0 HE21 GLN A 16 -20.707 12.648 -0.813 1.00 15.33 H new ATOM 0 HE22 GLN A 16 -22.373 13.219 -0.678 1.00 15.33 H new ATOM 257 N GLU A 17 -16.394 11.173 -4.212 1.00 53.24 N ATOM 258 CA GLU A 17 -15.968 9.877 -4.726 1.00 24.32 C ATOM 259 C GLU A 17 -17.152 9.101 -5.296 1.00 45.02 C ATOM 260 O GLU A 17 -18.198 9.676 -5.599 1.00 24.44 O ATOM 261 CB GLU A 17 -15.295 9.061 -3.619 1.00 50.43 C ATOM 262 CG GLU A 17 -16.262 8.557 -2.562 1.00 31.15 C ATOM 263 CD GLU A 17 -15.642 7.510 -1.656 1.00 53.22 C ATOM 264 OE1 GLU A 17 -16.386 6.632 -1.170 1.00 44.10 O ATOM 265 OE2 GLU A 17 -14.415 7.569 -1.434 1.00 31.04 O ATOM 0 H GLU A 17 -15.776 11.947 -4.454 1.00 53.24 H new ATOM 0 HA GLU A 17 -15.250 10.051 -5.528 1.00 24.32 H new ATOM 0 HB2 GLU A 17 -14.783 8.209 -4.067 1.00 50.43 H new ATOM 0 HB3 GLU A 17 -14.533 9.675 -3.139 1.00 50.43 H new ATOM 0 HG2 GLU A 17 -16.605 9.397 -1.958 1.00 31.15 H new ATOM 0 HG3 GLU A 17 -17.141 8.135 -3.050 1.00 31.15 H new ATOM 272 N LYS A 18 -16.979 7.792 -5.441 1.00 64.41 N ATOM 273 CA LYS A 18 -18.031 6.935 -5.974 1.00 71.22 C ATOM 274 C LYS A 18 -17.577 5.479 -6.019 1.00 14.23 C ATOM 275 O LYS A 18 -18.339 4.571 -5.685 1.00 3.42 O ATOM 276 CB LYS A 18 -18.433 7.398 -7.376 1.00 63.15 C ATOM 277 CG LYS A 18 -19.836 7.975 -7.448 1.00 31.41 C ATOM 278 CD LYS A 18 -19.860 9.291 -8.207 1.00 31.14 C ATOM 279 CE LYS A 18 -20.066 9.071 -9.697 1.00 52.25 C ATOM 280 NZ LYS A 18 -18.952 9.645 -10.502 1.00 20.41 N ATOM 0 H LYS A 18 -16.119 7.301 -5.197 1.00 64.41 H new ATOM 0 HA LYS A 18 -18.894 7.008 -5.312 1.00 71.22 H new ATOM 0 HB2 LYS A 18 -17.722 8.150 -7.719 1.00 63.15 H new ATOM 0 HB3 LYS A 18 -18.361 6.554 -8.063 1.00 63.15 H new ATOM 0 HG2 LYS A 18 -20.499 7.261 -7.936 1.00 31.41 H new ATOM 0 HG3 LYS A 18 -20.219 8.129 -6.439 1.00 31.41 H new ATOM 0 HD2 LYS A 18 -20.659 9.922 -7.818 1.00 31.14 H new ATOM 0 HD3 LYS A 18 -18.924 9.824 -8.043 1.00 31.14 H new ATOM 0 HE2 LYS A 18 -20.147 8.003 -9.899 1.00 52.25 H new ATOM 0 HE3 LYS A 18 -21.008 9.526 -10.004 1.00 52.25 H new ATOM 0 HZ1 LYS A 18 -19.130 9.474 -11.512 1.00 20.41 H new ATOM 0 HZ2 LYS A 18 -18.891 10.669 -10.329 1.00 20.41 H new ATOM 0 HZ3 LYS A 18 -18.056 9.193 -10.227 1.00 20.41 H new ATOM 294 N SER A 19 -16.332 5.264 -6.432 1.00 13.54 N ATOM 295 CA SER A 19 -15.778 3.919 -6.522 1.00 32.45 C ATOM 296 C SER A 19 -14.987 3.572 -5.264 1.00 65.13 C ATOM 297 O SER A 19 -14.595 4.442 -4.486 1.00 51.45 O ATOM 298 CB SER A 19 -14.880 3.795 -7.754 1.00 1.42 C ATOM 299 OG SER A 19 -15.397 2.845 -8.669 1.00 51.31 O ATOM 0 H SER A 19 -15.688 6.005 -6.710 1.00 13.54 H new ATOM 0 HA SER A 19 -16.607 3.217 -6.614 1.00 32.45 H new ATOM 0 HB2 SER A 19 -14.792 4.765 -8.243 1.00 1.42 H new ATOM 0 HB3 SER A 19 -13.876 3.501 -7.448 1.00 1.42 H new ATOM 0 HG SER A 19 -14.806 2.786 -9.448 1.00 51.31 H new ATOM 305 N PRO A 20 -14.744 2.269 -5.059 1.00 75.31 N ATOM 306 CA PRO A 20 -13.997 1.775 -3.898 1.00 53.54 C ATOM 307 C PRO A 20 -12.518 2.140 -3.963 1.00 52.53 C ATOM 308 O PRO A 20 -11.843 2.220 -2.937 1.00 13.33 O ATOM 309 CB PRO A 20 -14.178 0.258 -3.979 1.00 64.43 C ATOM 310 CG PRO A 20 -14.431 -0.017 -5.421 1.00 73.44 C ATOM 311 CD PRO A 20 -15.181 1.176 -5.945 1.00 11.32 C ATOM 0 HA PRO A 20 -14.356 2.211 -2.966 1.00 53.54 H new ATOM 0 HB2 PRO A 20 -13.290 -0.266 -3.626 1.00 64.43 H new ATOM 0 HB3 PRO A 20 -15.011 -0.075 -3.360 1.00 64.43 H new ATOM 0 HG2 PRO A 20 -13.495 -0.158 -5.961 1.00 73.44 H new ATOM 0 HG3 PRO A 20 -15.013 -0.930 -5.548 1.00 73.44 H new ATOM 0 HD2 PRO A 20 -14.934 1.380 -6.987 1.00 11.32 H new ATOM 0 HD3 PRO A 20 -16.260 1.026 -5.896 1.00 11.32 H new ATOM 319 N ARG A 21 -12.021 2.361 -5.176 1.00 4.44 N ATOM 320 CA ARG A 21 -10.621 2.717 -5.374 1.00 2.33 C ATOM 321 C ARG A 21 -10.449 4.232 -5.438 1.00 3.15 C ATOM 322 O ARG A 21 -9.446 4.731 -5.947 1.00 50.02 O ATOM 323 CB ARG A 21 -10.087 2.078 -6.657 1.00 4.11 C ATOM 324 CG ARG A 21 -10.702 2.650 -7.924 1.00 20.52 C ATOM 325 CD ARG A 21 -11.796 1.745 -8.469 1.00 32.14 C ATOM 326 NE ARG A 21 -11.346 0.362 -8.605 1.00 10.32 N ATOM 327 CZ ARG A 21 -12.172 -0.672 -8.720 1.00 11.43 C ATOM 328 NH1 ARG A 21 -13.484 -0.480 -8.715 1.00 50.14 N ATOM 329 NH2 ARG A 21 -11.686 -1.900 -8.840 1.00 32.51 N ATOM 0 H ARG A 21 -12.567 2.300 -6.036 1.00 4.44 H new ATOM 0 HA ARG A 21 -10.052 2.340 -4.524 1.00 2.33 H new ATOM 0 HB2 ARG A 21 -9.006 2.211 -6.696 1.00 4.11 H new ATOM 0 HB3 ARG A 21 -10.276 1.005 -6.624 1.00 4.11 H new ATOM 0 HG2 ARG A 21 -11.115 3.637 -7.716 1.00 20.52 H new ATOM 0 HG3 ARG A 21 -9.927 2.781 -8.679 1.00 20.52 H new ATOM 0 HD2 ARG A 21 -12.660 1.781 -7.806 1.00 32.14 H new ATOM 0 HD3 ARG A 21 -12.124 2.117 -9.440 1.00 32.14 H new ATOM 0 HE ARG A 21 -10.342 0.180 -8.612 1.00 10.32 H new ATOM 0 HH11 ARG A 21 -13.861 0.463 -8.623 1.00 50.14 H new ATOM 0 HH12 ARG A 21 -14.116 -1.276 -8.803 1.00 50.14 H new ATOM 0 HH21 ARG A 21 -10.677 -2.051 -8.844 1.00 32.51 H new ATOM 0 HH22 ARG A 21 -12.321 -2.693 -8.928 1.00 32.51 H new ATOM 343 N GLU A 22 -11.434 4.957 -4.917 1.00 72.02 N ATOM 344 CA GLU A 22 -11.391 6.415 -4.917 1.00 34.52 C ATOM 345 C GLU A 22 -11.256 6.955 -3.496 1.00 33.50 C ATOM 346 O GLU A 22 -11.511 6.245 -2.523 1.00 72.51 O ATOM 347 CB GLU A 22 -12.651 6.984 -5.573 1.00 60.00 C ATOM 348 CG GLU A 22 -12.600 6.983 -7.092 1.00 22.14 C ATOM 349 CD GLU A 22 -13.790 7.684 -7.716 1.00 13.41 C ATOM 350 OE1 GLU A 22 -14.832 7.023 -7.912 1.00 44.43 O ATOM 351 OE2 GLU A 22 -13.681 8.893 -8.008 1.00 41.43 O ATOM 0 H GLU A 22 -12.271 4.559 -4.490 1.00 72.02 H new ATOM 0 HA GLU A 22 -10.518 6.728 -5.491 1.00 34.52 H new ATOM 0 HB2 GLU A 22 -13.514 6.404 -5.246 1.00 60.00 H new ATOM 0 HB3 GLU A 22 -12.803 8.005 -5.224 1.00 60.00 H new ATOM 0 HG2 GLU A 22 -11.682 7.470 -7.421 1.00 22.14 H new ATOM 0 HG3 GLU A 22 -12.561 5.954 -7.450 1.00 22.14 H new ATOM 358 N VAL A 23 -10.853 8.216 -3.385 1.00 2.24 N ATOM 359 CA VAL A 23 -10.684 8.853 -2.084 1.00 21.32 C ATOM 360 C VAL A 23 -11.595 10.067 -1.944 1.00 31.14 C ATOM 361 O VAL A 23 -11.671 10.907 -2.841 1.00 14.45 O ATOM 362 CB VAL A 23 -9.225 9.291 -1.859 1.00 4.13 C ATOM 363 CG1 VAL A 23 -9.151 10.376 -0.795 1.00 63.11 C ATOM 364 CG2 VAL A 23 -8.363 8.097 -1.475 1.00 53.31 C ATOM 0 H VAL A 23 -10.637 8.817 -4.180 1.00 2.24 H new ATOM 0 HA VAL A 23 -10.953 8.112 -1.331 1.00 21.32 H new ATOM 0 HB VAL A 23 -8.840 9.703 -2.792 1.00 4.13 H new ATOM 0 HG11 VAL A 23 -8.112 10.673 -0.650 1.00 63.11 H new ATOM 0 HG12 VAL A 23 -9.734 11.240 -1.115 1.00 63.11 H new ATOM 0 HG13 VAL A 23 -9.554 9.994 0.143 1.00 63.11 H new ATOM 0 HG21 VAL A 23 -7.335 8.425 -1.320 1.00 53.31 H new ATOM 0 HG22 VAL A 23 -8.745 7.653 -0.556 1.00 53.31 H new ATOM 0 HG23 VAL A 23 -8.391 7.356 -2.274 1.00 53.31 H new ATOM 374 N THR A 24 -12.286 10.154 -0.811 1.00 50.01 N ATOM 375 CA THR A 24 -13.193 11.265 -0.553 1.00 12.02 C ATOM 376 C THR A 24 -12.427 12.570 -0.374 1.00 3.51 C ATOM 377 O THR A 24 -11.630 12.711 0.553 1.00 10.24 O ATOM 378 CB THR A 24 -14.051 11.010 0.701 1.00 5.33 C ATOM 379 OG1 THR A 24 -14.781 9.787 0.555 1.00 1.34 O ATOM 380 CG2 THR A 24 -15.018 12.160 0.938 1.00 75.22 C ATOM 0 H THR A 24 -12.234 9.468 -0.058 1.00 50.01 H new ATOM 0 HA THR A 24 -13.847 11.347 -1.421 1.00 12.02 H new ATOM 0 HB THR A 24 -13.385 10.934 1.561 1.00 5.33 H new ATOM 0 HG1 THR A 24 -14.404 9.267 -0.185 1.00 1.34 H new ATOM 0 HG21 THR A 24 -15.613 11.957 1.829 1.00 75.22 H new ATOM 0 HG22 THR A 24 -14.457 13.084 1.079 1.00 75.22 H new ATOM 0 HG23 THR A 24 -15.678 12.264 0.077 1.00 75.22 H new ATOM 388 N MET A 25 -12.673 13.523 -1.267 1.00 54.20 N ATOM 389 CA MET A 25 -12.007 14.819 -1.206 1.00 21.14 C ATOM 390 C MET A 25 -12.926 15.875 -0.599 1.00 25.42 C ATOM 391 O MET A 25 -14.073 16.030 -1.018 1.00 64.44 O ATOM 392 CB MET A 25 -11.563 15.255 -2.603 1.00 61.22 C ATOM 393 CG MET A 25 -10.601 16.432 -2.596 1.00 31.22 C ATOM 394 SD MET A 25 -8.910 15.944 -2.205 1.00 3.30 S ATOM 395 CE MET A 25 -8.194 15.862 -3.845 1.00 4.14 C ATOM 0 H MET A 25 -13.329 13.422 -2.042 1.00 54.20 H new ATOM 0 HA MET A 25 -11.128 14.718 -0.569 1.00 21.14 H new ATOM 0 HB2 MET A 25 -11.088 14.411 -3.104 1.00 61.22 H new ATOM 0 HB3 MET A 25 -12.443 15.519 -3.189 1.00 61.22 H new ATOM 0 HG2 MET A 25 -10.619 16.917 -3.572 1.00 31.22 H new ATOM 0 HG3 MET A 25 -10.940 17.169 -1.868 1.00 31.22 H new ATOM 0 HE1 MET A 25 -7.264 15.294 -3.808 1.00 4.14 H new ATOM 0 HE2 MET A 25 -8.893 15.371 -4.523 1.00 4.14 H new ATOM 0 HE3 MET A 25 -7.989 16.871 -4.203 1.00 4.14 H new ATOM 405 N LYS A 26 -12.415 16.599 0.391 1.00 24.32 N ATOM 406 CA LYS A 26 -13.188 17.641 1.056 1.00 70.23 C ATOM 407 C LYS A 26 -12.490 18.992 0.942 1.00 10.44 C ATOM 408 O LYS A 26 -11.571 19.294 1.704 1.00 13.35 O ATOM 409 CB LYS A 26 -13.400 17.286 2.529 1.00 2.23 C ATOM 410 CG LYS A 26 -14.775 16.715 2.826 1.00 74.43 C ATOM 411 CD LYS A 26 -15.749 17.799 3.255 1.00 54.24 C ATOM 412 CE LYS A 26 -17.122 17.223 3.569 1.00 4.43 C ATOM 413 NZ LYS A 26 -18.022 17.257 2.384 1.00 15.31 N ATOM 0 H LYS A 26 -11.468 16.483 0.751 1.00 24.32 H new ATOM 0 HA LYS A 26 -14.158 17.710 0.563 1.00 70.23 H new ATOM 0 HB2 LYS A 26 -12.643 16.563 2.832 1.00 2.23 H new ATOM 0 HB3 LYS A 26 -13.249 18.180 3.135 1.00 2.23 H new ATOM 0 HG2 LYS A 26 -15.159 16.210 1.940 1.00 74.43 H new ATOM 0 HG3 LYS A 26 -14.696 15.964 3.612 1.00 74.43 H new ATOM 0 HD2 LYS A 26 -15.359 18.313 4.134 1.00 54.24 H new ATOM 0 HD3 LYS A 26 -15.838 18.544 2.464 1.00 54.24 H new ATOM 0 HE2 LYS A 26 -17.014 16.195 3.914 1.00 4.43 H new ATOM 0 HE3 LYS A 26 -17.574 17.787 4.385 1.00 4.43 H new ATOM 0 HZ1 LYS A 26 -18.827 17.886 2.577 1.00 15.31 H new ATOM 0 HZ2 LYS A 26 -17.497 17.611 1.559 1.00 15.31 H new ATOM 0 HZ3 LYS A 26 -18.372 16.298 2.186 1.00 15.31 H new ATOM 427 N LYS A 27 -12.932 19.803 -0.013 1.00 15.45 N ATOM 428 CA LYS A 27 -12.353 21.124 -0.224 1.00 42.44 C ATOM 429 C LYS A 27 -11.966 21.768 1.103 1.00 2.12 C ATOM 430 O LYS A 27 -12.827 22.173 1.882 1.00 35.14 O ATOM 431 CB LYS A 27 -13.341 22.024 -0.971 1.00 22.24 C ATOM 432 CG LYS A 27 -12.690 23.228 -1.628 1.00 42.32 C ATOM 433 CD LYS A 27 -13.699 24.047 -2.416 1.00 20.11 C ATOM 434 CE LYS A 27 -13.022 25.158 -3.204 1.00 10.04 C ATOM 435 NZ LYS A 27 -13.785 26.435 -3.129 1.00 70.33 N ATOM 0 H LYS A 27 -13.690 19.568 -0.654 1.00 15.45 H new ATOM 0 HA LYS A 27 -11.452 21.005 -0.826 1.00 42.44 H new ATOM 0 HB2 LYS A 27 -13.850 21.435 -1.734 1.00 22.24 H new ATOM 0 HB3 LYS A 27 -14.104 22.370 -0.273 1.00 22.24 H new ATOM 0 HG2 LYS A 27 -12.228 23.854 -0.865 1.00 42.32 H new ATOM 0 HG3 LYS A 27 -11.893 22.894 -2.292 1.00 42.32 H new ATOM 0 HD2 LYS A 27 -14.244 23.395 -3.099 1.00 20.11 H new ATOM 0 HD3 LYS A 27 -14.432 24.478 -1.734 1.00 20.11 H new ATOM 0 HE2 LYS A 27 -12.014 25.314 -2.819 1.00 10.04 H new ATOM 0 HE3 LYS A 27 -12.922 24.855 -4.246 1.00 10.04 H new ATOM 0 HZ1 LYS A 27 -13.291 27.167 -3.678 1.00 70.33 H new ATOM 0 HZ2 LYS A 27 -14.739 26.293 -3.519 1.00 70.33 H new ATOM 0 HZ3 LYS A 27 -13.859 26.738 -2.137 1.00 70.33 H new ATOM 449 N GLY A 28 -10.663 21.861 1.354 1.00 72.43 N ATOM 450 CA GLY A 28 -10.186 22.457 2.587 1.00 4.42 C ATOM 451 C GLY A 28 -9.743 21.420 3.600 1.00 33.00 C ATOM 452 O GLY A 28 -9.872 21.627 4.807 1.00 63.41 O ATOM 0 H GLY A 28 -9.930 21.534 0.725 1.00 72.43 H new ATOM 0 HA2 GLY A 28 -9.352 23.123 2.366 1.00 4.42 H new ATOM 0 HA3 GLY A 28 -10.977 23.069 3.021 1.00 4.42 H new ATOM 456 N ASP A 29 -9.223 20.301 3.109 1.00 23.21 N ATOM 457 CA ASP A 29 -8.760 19.226 3.980 1.00 14.30 C ATOM 458 C ASP A 29 -7.365 18.762 3.576 1.00 62.42 C ATOM 459 O ASP A 29 -6.758 19.313 2.657 1.00 75.12 O ATOM 460 CB ASP A 29 -9.736 18.049 3.935 1.00 12.45 C ATOM 461 CG ASP A 29 -11.072 18.381 4.571 1.00 72.40 C ATOM 462 OD1 ASP A 29 -11.609 19.472 4.289 1.00 54.40 O ATOM 463 OD2 ASP A 29 -11.581 17.548 5.350 1.00 70.33 O ATOM 0 H ASP A 29 -9.111 20.114 2.113 1.00 23.21 H new ATOM 0 HA ASP A 29 -8.714 19.611 4.999 1.00 14.30 H new ATOM 0 HB2 ASP A 29 -9.894 17.751 2.898 1.00 12.45 H new ATOM 0 HB3 ASP A 29 -9.295 17.195 4.448 1.00 12.45 H new ATOM 468 N ILE A 30 -6.861 17.746 4.269 1.00 72.22 N ATOM 469 CA ILE A 30 -5.537 17.208 3.982 1.00 74.44 C ATOM 470 C ILE A 30 -5.579 15.690 3.843 1.00 33.41 C ATOM 471 O ILE A 30 -6.289 15.007 4.583 1.00 24.14 O ATOM 472 CB ILE A 30 -4.526 17.584 5.081 1.00 73.23 C ATOM 473 CG1 ILE A 30 -3.568 18.663 4.574 1.00 4.43 C ATOM 474 CG2 ILE A 30 -3.755 16.353 5.534 1.00 0.45 C ATOM 475 CD1 ILE A 30 -2.412 18.115 3.767 1.00 60.11 C ATOM 0 H ILE A 30 -7.350 17.279 5.033 1.00 72.22 H new ATOM 0 HA ILE A 30 -5.215 17.648 3.038 1.00 74.44 H new ATOM 0 HB ILE A 30 -5.072 17.982 5.937 1.00 73.23 H new ATOM 0 HG12 ILE A 30 -4.124 19.372 3.961 1.00 4.43 H new ATOM 0 HG13 ILE A 30 -3.175 19.218 5.426 1.00 4.43 H new ATOM 0 HG21 ILE A 30 -3.044 16.634 6.311 1.00 0.45 H new ATOM 0 HG22 ILE A 30 -4.451 15.613 5.929 1.00 0.45 H new ATOM 0 HG23 ILE A 30 -3.217 15.928 4.686 1.00 0.45 H new ATOM 0 HD11 ILE A 30 -1.774 18.937 3.440 1.00 60.11 H new ATOM 0 HD12 ILE A 30 -1.832 17.428 4.383 1.00 60.11 H new ATOM 0 HD13 ILE A 30 -2.796 17.585 2.895 1.00 60.11 H new ATOM 487 N LEU A 31 -4.814 15.167 2.892 1.00 60.35 N ATOM 488 CA LEU A 31 -4.761 13.728 2.656 1.00 34.13 C ATOM 489 C LEU A 31 -3.318 13.241 2.578 1.00 41.44 C ATOM 490 O LEU A 31 -2.405 14.015 2.288 1.00 42.41 O ATOM 491 CB LEU A 31 -5.502 13.375 1.365 1.00 23.01 C ATOM 492 CG LEU A 31 -5.786 14.539 0.415 1.00 35.21 C ATOM 493 CD1 LEU A 31 -5.903 14.042 -1.018 1.00 1.14 C ATOM 494 CD2 LEU A 31 -7.054 15.270 0.833 1.00 41.24 C ATOM 0 H LEU A 31 -4.221 15.718 2.271 1.00 60.35 H new ATOM 0 HA LEU A 31 -5.248 13.229 3.494 1.00 34.13 H new ATOM 0 HB2 LEU A 31 -4.919 12.627 0.828 1.00 23.01 H new ATOM 0 HB3 LEU A 31 -6.451 12.909 1.630 1.00 23.01 H new ATOM 0 HG LEU A 31 -4.952 15.239 0.468 1.00 35.21 H new ATOM 0 HD11 LEU A 31 -6.105 14.884 -1.680 1.00 1.14 H new ATOM 0 HD12 LEU A 31 -4.970 13.563 -1.314 1.00 1.14 H new ATOM 0 HD13 LEU A 31 -6.718 13.322 -1.088 1.00 1.14 H new ATOM 0 HD21 LEU A 31 -7.241 16.095 0.146 1.00 41.24 H new ATOM 0 HD22 LEU A 31 -7.897 14.579 0.809 1.00 41.24 H new ATOM 0 HD23 LEU A 31 -6.933 15.659 1.844 1.00 41.24 H new ATOM 506 N THR A 32 -3.118 11.953 2.835 1.00 32.45 N ATOM 507 CA THR A 32 -1.786 11.362 2.793 1.00 55.01 C ATOM 508 C THR A 32 -1.529 10.681 1.453 1.00 14.33 C ATOM 509 O THR A 32 -2.124 9.647 1.146 1.00 14.43 O ATOM 510 CB THR A 32 -1.591 10.335 3.924 1.00 71.42 C ATOM 511 OG1 THR A 32 -2.113 10.853 5.152 1.00 34.12 O ATOM 512 CG2 THR A 32 -0.119 9.994 4.097 1.00 63.54 C ATOM 0 H THR A 32 -3.862 11.298 3.075 1.00 32.45 H new ATOM 0 HA THR A 32 -1.074 12.177 2.926 1.00 55.01 H new ATOM 0 HB THR A 32 -2.129 9.426 3.656 1.00 71.42 H new ATOM 0 HG1 THR A 32 -1.987 10.193 5.865 1.00 34.12 H new ATOM 0 HG21 THR A 32 -0.006 9.267 4.901 1.00 63.54 H new ATOM 0 HG22 THR A 32 0.268 9.572 3.170 1.00 63.54 H new ATOM 0 HG23 THR A 32 0.437 10.898 4.344 1.00 63.54 H new ATOM 520 N LEU A 33 -0.640 11.266 0.659 1.00 3.30 N ATOM 521 CA LEU A 33 -0.303 10.715 -0.649 1.00 42.20 C ATOM 522 C LEU A 33 0.315 9.327 -0.512 1.00 52.25 C ATOM 523 O LEU A 33 1.047 9.053 0.439 1.00 22.41 O ATOM 524 CB LEU A 33 0.664 11.646 -1.383 1.00 11.11 C ATOM 525 CG LEU A 33 0.023 12.730 -2.251 1.00 65.42 C ATOM 526 CD1 LEU A 33 -0.568 12.122 -3.514 1.00 24.23 C ATOM 527 CD2 LEU A 33 -1.044 13.479 -1.468 1.00 12.14 C ATOM 0 H LEU A 33 -0.139 12.122 0.898 1.00 3.30 H new ATOM 0 HA LEU A 33 -1.223 10.628 -1.227 1.00 42.20 H new ATOM 0 HB2 LEU A 33 1.302 12.131 -0.644 1.00 11.11 H new ATOM 0 HB3 LEU A 33 1.312 11.039 -2.015 1.00 11.11 H new ATOM 0 HG LEU A 33 0.797 13.440 -2.542 1.00 65.42 H new ATOM 0 HD11 LEU A 33 -1.020 12.908 -4.119 1.00 24.23 H new ATOM 0 HD12 LEU A 33 0.220 11.632 -4.085 1.00 24.23 H new ATOM 0 HD13 LEU A 33 -1.329 11.390 -3.244 1.00 24.23 H new ATOM 0 HD21 LEU A 33 -1.489 14.246 -2.102 1.00 12.14 H new ATOM 0 HD22 LEU A 33 -1.817 12.781 -1.147 1.00 12.14 H new ATOM 0 HD23 LEU A 33 -0.592 13.948 -0.594 1.00 12.14 H new ATOM 539 N LEU A 34 0.017 8.456 -1.470 1.00 34.01 N ATOM 540 CA LEU A 34 0.544 7.096 -1.458 1.00 64.03 C ATOM 541 C LEU A 34 1.383 6.827 -2.704 1.00 22.25 C ATOM 542 O LEU A 34 2.569 6.515 -2.609 1.00 45.12 O ATOM 543 CB LEU A 34 -0.600 6.085 -1.372 1.00 21.52 C ATOM 544 CG LEU A 34 -0.991 5.632 0.035 1.00 24.25 C ATOM 545 CD1 LEU A 34 -2.385 5.024 0.033 1.00 65.21 C ATOM 546 CD2 LEU A 34 0.026 4.637 0.577 1.00 10.42 C ATOM 0 H LEU A 34 -0.587 8.667 -2.265 1.00 34.01 H new ATOM 0 HA LEU A 34 1.182 6.988 -0.581 1.00 64.03 H new ATOM 0 HB2 LEU A 34 -1.478 6.519 -1.850 1.00 21.52 H new ATOM 0 HB3 LEU A 34 -0.324 5.204 -1.952 1.00 21.52 H new ATOM 0 HG LEU A 34 -0.999 6.505 0.687 1.00 24.25 H new ATOM 0 HD11 LEU A 34 -2.645 4.708 1.043 1.00 65.21 H new ATOM 0 HD12 LEU A 34 -3.105 5.766 -0.312 1.00 65.21 H new ATOM 0 HD13 LEU A 34 -2.405 4.162 -0.634 1.00 65.21 H new ATOM 0 HD21 LEU A 34 -0.268 4.325 1.579 1.00 10.42 H new ATOM 0 HD22 LEU A 34 0.067 3.766 -0.077 1.00 10.42 H new ATOM 0 HD23 LEU A 34 1.009 5.107 0.617 1.00 10.42 H new ATOM 558 N ASN A 35 0.758 6.952 -3.870 1.00 24.40 N ATOM 559 CA ASN A 35 1.448 6.723 -5.135 1.00 11.44 C ATOM 560 C ASN A 35 2.090 8.010 -5.644 1.00 42.10 C ATOM 561 O ASN A 35 3.314 8.146 -5.649 1.00 74.52 O ATOM 562 CB ASN A 35 0.473 6.178 -6.180 1.00 53.41 C ATOM 563 CG ASN A 35 1.140 5.929 -7.519 1.00 0.02 C ATOM 564 OD1 ASN A 35 0.589 6.257 -8.570 1.00 64.30 O ATOM 565 ND2 ASN A 35 2.333 5.346 -7.486 1.00 33.03 N ATOM 0 H ASN A 35 -0.224 7.210 -3.966 1.00 24.40 H new ATOM 0 HA ASN A 35 2.235 5.988 -4.964 1.00 11.44 H new ATOM 0 HB2 ASN A 35 0.037 5.248 -5.816 1.00 53.41 H new ATOM 0 HB3 ASN A 35 -0.347 6.884 -6.311 1.00 53.41 H new ATOM 0 HD21 ASN A 35 2.831 5.153 -8.355 1.00 33.03 H new ATOM 0 HD22 ASN A 35 2.752 5.091 -6.591 1.00 33.03 H new ATOM 572 N SER A 36 1.256 8.953 -6.071 1.00 71.41 N ATOM 573 CA SER A 36 1.742 10.228 -6.586 1.00 31.45 C ATOM 574 C SER A 36 2.488 10.033 -7.902 1.00 4.32 C ATOM 575 O SER A 36 3.247 10.902 -8.334 1.00 54.21 O ATOM 576 CB SER A 36 2.658 10.899 -5.561 1.00 1.32 C ATOM 577 OG SER A 36 2.038 12.040 -4.993 1.00 21.23 O ATOM 0 H SER A 36 0.240 8.858 -6.070 1.00 71.41 H new ATOM 0 HA SER A 36 0.881 10.871 -6.769 1.00 31.45 H new ATOM 0 HB2 SER A 36 2.910 10.188 -4.774 1.00 1.32 H new ATOM 0 HB3 SER A 36 3.593 11.190 -6.040 1.00 1.32 H new ATOM 0 HG SER A 36 2.643 12.450 -4.340 1.00 21.23 H new ATOM 583 N THR A 37 2.268 8.886 -8.536 1.00 24.30 N ATOM 584 CA THR A 37 2.920 8.575 -9.802 1.00 30.10 C ATOM 585 C THR A 37 1.992 8.848 -10.980 1.00 14.22 C ATOM 586 O THR A 37 2.440 9.231 -12.060 1.00 31.43 O ATOM 587 CB THR A 37 3.376 7.105 -9.853 1.00 22.40 C ATOM 588 OG1 THR A 37 4.269 6.831 -8.767 1.00 60.24 O ATOM 589 CG2 THR A 37 4.066 6.798 -11.174 1.00 22.45 C ATOM 0 H THR A 37 1.643 8.156 -8.193 1.00 24.30 H new ATOM 0 HA THR A 37 3.794 9.222 -9.874 1.00 30.10 H new ATOM 0 HB THR A 37 2.494 6.471 -9.766 1.00 22.40 H new ATOM 0 HG1 THR A 37 4.676 5.949 -8.893 1.00 60.24 H new ATOM 0 HG21 THR A 37 4.379 5.754 -11.187 1.00 22.45 H new ATOM 0 HG22 THR A 37 3.374 6.979 -11.997 1.00 22.45 H new ATOM 0 HG23 THR A 37 4.939 7.440 -11.286 1.00 22.45 H new ATOM 597 N ASN A 38 0.695 8.650 -10.764 1.00 2.02 N ATOM 598 CA ASN A 38 -0.297 8.876 -11.809 1.00 21.43 C ATOM 599 C ASN A 38 -0.953 10.244 -11.649 1.00 75.52 C ATOM 600 O ASN A 38 -1.855 10.420 -10.830 1.00 11.33 O ATOM 601 CB ASN A 38 -1.363 7.779 -11.774 1.00 61.41 C ATOM 602 CG ASN A 38 -2.508 8.055 -12.729 1.00 71.12 C ATOM 603 OD1 ASN A 38 -3.678 7.946 -12.361 1.00 61.24 O ATOM 604 ND2 ASN A 38 -2.175 8.415 -13.963 1.00 72.23 N ATOM 0 H ASN A 38 0.307 8.334 -9.875 1.00 2.02 H new ATOM 0 HA ASN A 38 0.212 8.848 -12.772 1.00 21.43 H new ATOM 0 HB2 ASN A 38 -0.905 6.823 -12.027 1.00 61.41 H new ATOM 0 HB3 ASN A 38 -1.753 7.687 -10.760 1.00 61.41 H new ATOM 0 HD21 ASN A 38 -2.902 8.614 -14.650 1.00 72.23 H new ATOM 0 HD22 ASN A 38 -1.192 8.493 -14.224 1.00 72.23 H new ATOM 611 N LYS A 39 -0.496 11.209 -12.439 1.00 5.12 N ATOM 612 CA LYS A 39 -1.038 12.561 -12.388 1.00 52.41 C ATOM 613 C LYS A 39 -2.563 12.537 -12.421 1.00 10.33 C ATOM 614 O LYS A 39 -3.221 13.167 -11.592 1.00 51.14 O ATOM 615 CB LYS A 39 -0.506 13.391 -13.559 1.00 4.04 C ATOM 616 CG LYS A 39 -1.187 14.740 -13.708 1.00 74.01 C ATOM 617 CD LYS A 39 -0.670 15.495 -14.921 1.00 2.23 C ATOM 618 CE LYS A 39 -0.918 16.990 -14.794 1.00 3.52 C ATOM 619 NZ LYS A 39 -0.746 17.694 -16.095 1.00 64.31 N ATOM 0 H LYS A 39 0.249 11.080 -13.123 1.00 5.12 H new ATOM 0 HA LYS A 39 -0.719 13.018 -11.452 1.00 52.41 H new ATOM 0 HB2 LYS A 39 0.565 13.547 -13.426 1.00 4.04 H new ATOM 0 HB3 LYS A 39 -0.634 12.825 -14.482 1.00 4.04 H new ATOM 0 HG2 LYS A 39 -2.264 14.597 -13.799 1.00 74.01 H new ATOM 0 HG3 LYS A 39 -1.019 15.334 -12.810 1.00 74.01 H new ATOM 0 HD2 LYS A 39 0.398 15.311 -15.038 1.00 2.23 H new ATOM 0 HD3 LYS A 39 -1.158 15.119 -15.820 1.00 2.23 H new ATOM 0 HE2 LYS A 39 -1.928 17.160 -14.420 1.00 3.52 H new ATOM 0 HE3 LYS A 39 -0.231 17.411 -14.060 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 -0.924 18.711 -15.966 1.00 64.31 H new ATOM 0 HZ2 LYS A 39 0.225 17.553 -16.440 1.00 64.31 H new ATOM 0 HZ3 LYS A 39 -1.419 17.310 -16.789 1.00 64.31 H new ATOM 633 N ASP A 40 -3.118 11.806 -13.381 1.00 11.11 N ATOM 634 CA ASP A 40 -4.566 11.698 -13.519 1.00 62.04 C ATOM 635 C ASP A 40 -5.215 11.353 -12.183 1.00 14.42 C ATOM 636 O ASP A 40 -6.195 11.979 -11.778 1.00 53.14 O ATOM 637 CB ASP A 40 -4.922 10.637 -14.562 1.00 41.22 C ATOM 638 CG ASP A 40 -6.418 10.424 -14.683 1.00 61.41 C ATOM 639 OD1 ASP A 40 -7.182 11.284 -14.197 1.00 22.14 O ATOM 640 OD2 ASP A 40 -6.825 9.397 -15.265 1.00 70.41 O ATOM 0 H ASP A 40 -2.588 11.279 -14.075 1.00 11.11 H new ATOM 0 HA ASP A 40 -4.948 12.664 -13.849 1.00 62.04 H new ATOM 0 HB2 ASP A 40 -4.521 10.935 -15.531 1.00 41.22 H new ATOM 0 HB3 ASP A 40 -4.444 9.694 -14.295 1.00 41.22 H new ATOM 645 N TRP A 41 -4.664 10.355 -11.503 1.00 63.32 N ATOM 646 CA TRP A 41 -5.190 9.926 -10.212 1.00 55.23 C ATOM 647 C TRP A 41 -4.059 9.640 -9.231 1.00 35.32 C ATOM 648 O TRP A 41 -3.247 8.742 -9.452 1.00 23.13 O ATOM 649 CB TRP A 41 -6.063 8.681 -10.382 1.00 43.21 C ATOM 650 CG TRP A 41 -7.419 8.978 -10.947 1.00 43.52 C ATOM 651 CD1 TRP A 41 -7.787 8.932 -12.261 1.00 71.24 C ATOM 652 CD2 TRP A 41 -8.585 9.370 -10.215 1.00 51.00 C ATOM 653 NE1 TRP A 41 -9.112 9.271 -12.390 1.00 75.23 N ATOM 654 CE2 TRP A 41 -9.625 9.543 -11.150 1.00 2.25 C ATOM 655 CE3 TRP A 41 -8.853 9.589 -8.861 1.00 50.22 C ATOM 656 CZ2 TRP A 41 -10.909 9.926 -10.771 1.00 41.14 C ATOM 657 CZ3 TRP A 41 -10.128 9.969 -8.488 1.00 1.44 C ATOM 658 CH2 TRP A 41 -11.143 10.134 -9.439 1.00 51.03 C ATOM 0 H TRP A 41 -3.852 9.827 -11.824 1.00 63.32 H new ATOM 0 HA TRP A 41 -5.799 10.735 -9.809 1.00 55.23 H new ATOM 0 HB2 TRP A 41 -5.552 7.974 -11.036 1.00 43.21 H new ATOM 0 HB3 TRP A 41 -6.180 8.193 -9.414 1.00 43.21 H new ATOM 0 HD1 TRP A 41 -7.133 8.668 -13.079 1.00 71.24 H new ATOM 0 HE1 TRP A 41 -9.630 9.313 -13.268 1.00 75.23 H new ATOM 0 HE3 TRP A 41 -8.078 9.464 -8.120 1.00 50.22 H new ATOM 0 HZ2 TRP A 41 -11.693 10.054 -11.503 1.00 41.14 H new ATOM 0 HZ3 TRP A 41 -10.346 10.142 -7.444 1.00 1.44 H new ATOM 0 HH2 TRP A 41 -12.129 10.431 -9.115 1.00 51.03 H new ATOM 669 N TRP A 42 -4.013 10.407 -8.148 1.00 35.11 N ATOM 670 CA TRP A 42 -2.981 10.234 -7.132 1.00 41.13 C ATOM 671 C TRP A 42 -3.501 9.406 -5.963 1.00 22.33 C ATOM 672 O TRP A 42 -4.285 9.889 -5.146 1.00 52.42 O ATOM 673 CB TRP A 42 -2.495 11.596 -6.633 1.00 30.32 C ATOM 674 CG TRP A 42 -1.533 12.263 -7.569 1.00 12.12 C ATOM 675 CD1 TRP A 42 -0.740 11.655 -8.499 1.00 42.24 C ATOM 676 CD2 TRP A 42 -1.263 13.666 -7.663 1.00 23.12 C ATOM 677 NE1 TRP A 42 0.008 12.596 -9.166 1.00 73.33 N ATOM 678 CE2 TRP A 42 -0.295 13.837 -8.672 1.00 73.13 C ATOM 679 CE3 TRP A 42 -1.745 14.794 -6.994 1.00 41.32 C ATOM 680 CZ2 TRP A 42 0.198 15.090 -9.026 1.00 13.12 C ATOM 681 CZ3 TRP A 42 -1.254 16.037 -7.346 1.00 14.30 C ATOM 682 CH2 TRP A 42 -0.292 16.177 -8.355 1.00 1.54 C ATOM 0 H TRP A 42 -4.678 11.155 -7.951 1.00 35.11 H new ATOM 0 HA TRP A 42 -2.145 9.702 -7.586 1.00 41.13 H new ATOM 0 HB2 TRP A 42 -3.355 12.248 -6.483 1.00 30.32 H new ATOM 0 HB3 TRP A 42 -2.017 11.470 -5.662 1.00 30.32 H new ATOM 0 HD1 TRP A 42 -0.705 10.591 -8.684 1.00 42.24 H new ATOM 0 HE1 TRP A 42 0.680 12.402 -9.908 1.00 73.33 H new ATOM 0 HE3 TRP A 42 -2.488 14.696 -6.216 1.00 41.32 H new ATOM 0 HZ2 TRP A 42 0.941 15.200 -9.802 1.00 13.12 H new ATOM 0 HZ3 TRP A 42 -1.618 16.916 -6.834 1.00 14.30 H new ATOM 0 HH2 TRP A 42 0.070 17.163 -8.608 1.00 1.54 H new ATOM 693 N LYS A 43 -3.059 8.155 -5.887 1.00 34.22 N ATOM 694 CA LYS A 43 -3.479 7.259 -4.816 1.00 22.42 C ATOM 695 C LYS A 43 -3.102 7.827 -3.452 1.00 1.34 C ATOM 696 O LYS A 43 -1.962 8.238 -3.232 1.00 53.25 O ATOM 697 CB LYS A 43 -2.842 5.879 -4.999 1.00 11.03 C ATOM 698 CG LYS A 43 -3.163 4.908 -3.876 1.00 24.40 C ATOM 699 CD LYS A 43 -1.969 4.030 -3.540 1.00 62.45 C ATOM 700 CE LYS A 43 -1.972 2.748 -4.359 1.00 32.51 C ATOM 701 NZ LYS A 43 -0.869 2.725 -5.359 1.00 30.11 N ATOM 0 H LYS A 43 -2.410 7.739 -6.555 1.00 34.22 H new ATOM 0 HA LYS A 43 -4.564 7.161 -4.862 1.00 22.42 H new ATOM 0 HB2 LYS A 43 -3.181 5.454 -5.944 1.00 11.03 H new ATOM 0 HB3 LYS A 43 -1.760 5.994 -5.071 1.00 11.03 H new ATOM 0 HG2 LYS A 43 -3.468 5.464 -2.989 1.00 24.40 H new ATOM 0 HG3 LYS A 43 -4.007 4.281 -4.165 1.00 24.40 H new ATOM 0 HD2 LYS A 43 -1.047 4.580 -3.727 1.00 62.45 H new ATOM 0 HD3 LYS A 43 -1.984 3.785 -2.478 1.00 62.45 H new ATOM 0 HE2 LYS A 43 -1.875 1.891 -3.692 1.00 32.51 H new ATOM 0 HE3 LYS A 43 -2.929 2.647 -4.871 1.00 32.51 H new ATOM 0 HZ1 LYS A 43 -0.788 1.771 -5.765 1.00 30.11 H new ATOM 0 HZ2 LYS A 43 -1.073 3.407 -6.117 1.00 30.11 H new ATOM 0 HZ3 LYS A 43 0.026 2.981 -4.895 1.00 30.11 H new ATOM 715 N VAL A 44 -4.066 7.847 -2.537 1.00 20.34 N ATOM 716 CA VAL A 44 -3.834 8.362 -1.193 1.00 12.43 C ATOM 717 C VAL A 44 -4.584 7.539 -0.151 1.00 42.13 C ATOM 718 O VAL A 44 -5.393 6.677 -0.493 1.00 0.42 O ATOM 719 CB VAL A 44 -4.267 9.836 -1.075 1.00 22.03 C ATOM 720 CG1 VAL A 44 -3.621 10.672 -2.169 1.00 63.41 C ATOM 721 CG2 VAL A 44 -5.783 9.952 -1.129 1.00 23.31 C ATOM 0 H VAL A 44 -5.015 7.512 -2.702 1.00 20.34 H new ATOM 0 HA VAL A 44 -2.763 8.289 -1.007 1.00 12.43 H new ATOM 0 HB VAL A 44 -3.930 10.219 -0.112 1.00 22.03 H new ATOM 0 HG11 VAL A 44 -3.939 11.710 -2.069 1.00 63.41 H new ATOM 0 HG12 VAL A 44 -2.536 10.614 -2.078 1.00 63.41 H new ATOM 0 HG13 VAL A 44 -3.924 10.292 -3.144 1.00 63.41 H new ATOM 0 HG21 VAL A 44 -6.071 11.000 -1.044 1.00 23.31 H new ATOM 0 HG22 VAL A 44 -6.145 9.552 -2.076 1.00 23.31 H new ATOM 0 HG23 VAL A 44 -6.221 9.388 -0.305 1.00 23.31 H new ATOM 731 N GLU A 45 -4.309 7.812 1.120 1.00 23.55 N ATOM 732 CA GLU A 45 -4.958 7.095 2.212 1.00 24.11 C ATOM 733 C GLU A 45 -5.714 8.059 3.122 1.00 71.41 C ATOM 734 O GLU A 45 -5.139 9.007 3.656 1.00 63.11 O ATOM 735 CB GLU A 45 -3.923 6.314 3.025 1.00 11.35 C ATOM 736 CG GLU A 45 -4.462 5.777 4.341 1.00 51.23 C ATOM 737 CD GLU A 45 -3.601 4.669 4.915 1.00 75.54 C ATOM 738 OE1 GLU A 45 -3.748 3.512 4.466 1.00 13.14 O ATOM 739 OE2 GLU A 45 -2.782 4.957 5.812 1.00 60.35 O ATOM 0 H GLU A 45 -3.642 8.523 1.419 1.00 23.55 H new ATOM 0 HA GLU A 45 -5.673 6.395 1.779 1.00 24.11 H new ATOM 0 HB2 GLU A 45 -3.556 5.481 2.425 1.00 11.35 H new ATOM 0 HB3 GLU A 45 -3.070 6.961 3.228 1.00 11.35 H new ATOM 0 HG2 GLU A 45 -4.527 6.592 5.062 1.00 51.23 H new ATOM 0 HG3 GLU A 45 -5.475 5.404 4.189 1.00 51.23 H new ATOM 746 N VAL A 46 -7.008 7.809 3.293 1.00 34.21 N ATOM 747 CA VAL A 46 -7.845 8.653 4.138 1.00 23.10 C ATOM 748 C VAL A 46 -8.833 7.817 4.944 1.00 65.21 C ATOM 749 O VAL A 46 -9.506 6.941 4.403 1.00 52.22 O ATOM 750 CB VAL A 46 -8.625 9.686 3.303 1.00 63.42 C ATOM 751 CG1 VAL A 46 -7.716 10.833 2.888 1.00 33.10 C ATOM 752 CG2 VAL A 46 -9.250 9.022 2.085 1.00 42.42 C ATOM 0 H VAL A 46 -7.500 7.029 2.858 1.00 34.21 H new ATOM 0 HA VAL A 46 -7.177 9.178 4.820 1.00 23.10 H new ATOM 0 HB VAL A 46 -9.427 10.095 3.918 1.00 63.42 H new ATOM 0 HG11 VAL A 46 -8.284 11.553 2.299 1.00 33.10 H new ATOM 0 HG12 VAL A 46 -7.320 11.324 3.777 1.00 33.10 H new ATOM 0 HG13 VAL A 46 -6.891 10.446 2.290 1.00 33.10 H new ATOM 0 HG21 VAL A 46 -9.797 9.766 1.506 1.00 42.42 H new ATOM 0 HG22 VAL A 46 -8.466 8.585 1.466 1.00 42.42 H new ATOM 0 HG23 VAL A 46 -9.935 8.238 2.409 1.00 42.42 H new ATOM 762 N ASN A 47 -8.913 8.094 6.241 1.00 34.23 N ATOM 763 CA ASN A 47 -9.819 7.367 7.123 1.00 35.20 C ATOM 764 C ASN A 47 -9.828 5.879 6.787 1.00 24.44 C ATOM 765 O ASN A 47 -10.833 5.342 6.322 1.00 13.12 O ATOM 766 CB ASN A 47 -11.236 7.934 7.012 1.00 33.24 C ATOM 767 CG ASN A 47 -11.571 8.382 5.603 1.00 72.02 C ATOM 768 OD1 ASN A 47 -11.374 9.543 5.246 1.00 41.45 O ATOM 769 ND2 ASN A 47 -12.081 7.460 4.794 1.00 12.05 N ATOM 0 H ASN A 47 -8.362 8.816 6.705 1.00 34.23 H new ATOM 0 HA ASN A 47 -9.465 7.488 8.147 1.00 35.20 H new ATOM 0 HB2 ASN A 47 -11.953 7.177 7.330 1.00 33.24 H new ATOM 0 HB3 ASN A 47 -11.341 8.778 7.693 1.00 33.24 H new ATOM 0 HD21 ASN A 47 -12.326 7.703 3.834 1.00 12.05 H new ATOM 0 HD22 ASN A 47 -12.227 6.509 5.133 1.00 12.05 H new ATOM 776 N ASP A 48 -8.700 5.218 7.027 1.00 35.31 N ATOM 777 CA ASP A 48 -8.578 3.791 6.752 1.00 25.21 C ATOM 778 C ASP A 48 -9.253 3.432 5.432 1.00 30.54 C ATOM 779 O ASP A 48 -9.865 2.371 5.305 1.00 23.35 O ATOM 780 CB ASP A 48 -9.191 2.975 7.892 1.00 45.43 C ATOM 781 CG ASP A 48 -8.580 1.593 8.008 1.00 72.54 C ATOM 782 OD1 ASP A 48 -7.446 1.401 7.521 1.00 41.52 O ATOM 783 OD2 ASP A 48 -9.236 0.701 8.586 1.00 55.42 O ATOM 0 H ASP A 48 -7.858 5.647 7.411 1.00 35.31 H new ATOM 0 HA ASP A 48 -7.518 3.551 6.674 1.00 25.21 H new ATOM 0 HB2 ASP A 48 -9.054 3.510 8.832 1.00 45.43 H new ATOM 0 HB3 ASP A 48 -10.265 2.882 7.732 1.00 45.43 H new ATOM 788 N ARG A 49 -9.139 4.323 4.453 1.00 22.22 N ATOM 789 CA ARG A 49 -9.740 4.101 3.144 1.00 74.41 C ATOM 790 C ARG A 49 -8.897 4.737 2.043 1.00 13.50 C ATOM 791 O ARG A 49 -9.145 5.873 1.637 1.00 30.43 O ATOM 792 CB ARG A 49 -11.160 4.670 3.108 1.00 42.21 C ATOM 793 CG ARG A 49 -12.244 3.605 3.096 1.00 65.43 C ATOM 794 CD ARG A 49 -12.347 2.930 1.737 1.00 43.44 C ATOM 795 NE ARG A 49 -13.676 3.079 1.151 1.00 15.23 N ATOM 796 CZ ARG A 49 -14.760 2.473 1.624 1.00 24.14 C ATOM 797 NH1 ARG A 49 -14.671 1.682 2.685 1.00 63.45 N ATOM 798 NH2 ARG A 49 -15.935 2.658 1.037 1.00 1.11 N ATOM 0 H ARG A 49 -8.636 5.206 4.542 1.00 22.22 H new ATOM 0 HA ARG A 49 -9.782 3.026 2.969 1.00 74.41 H new ATOM 0 HB2 ARG A 49 -11.306 5.315 3.975 1.00 42.21 H new ATOM 0 HB3 ARG A 49 -11.269 5.297 2.223 1.00 42.21 H new ATOM 0 HG2 ARG A 49 -12.029 2.857 3.859 1.00 65.43 H new ATOM 0 HG3 ARG A 49 -13.202 4.057 3.353 1.00 65.43 H new ATOM 0 HD2 ARG A 49 -11.604 3.357 1.063 1.00 43.44 H new ATOM 0 HD3 ARG A 49 -12.113 1.870 1.840 1.00 43.44 H new ATOM 0 HE ARG A 49 -13.778 3.681 0.334 1.00 15.23 H new ATOM 0 HH11 ARG A 49 -13.769 1.538 3.139 1.00 63.45 H new ATOM 0 HH12 ARG A 49 -15.504 1.218 3.046 1.00 63.45 H new ATOM 0 HH21 ARG A 49 -16.007 3.266 0.221 1.00 1.11 H new ATOM 0 HH22 ARG A 49 -16.766 2.192 1.401 1.00 1.11 H new ATOM 812 N GLN A 50 -7.901 3.999 1.565 1.00 31.55 N ATOM 813 CA GLN A 50 -7.021 4.492 0.513 1.00 51.12 C ATOM 814 C GLN A 50 -7.552 4.109 -0.865 1.00 23.54 C ATOM 815 O GLN A 50 -8.125 3.035 -1.043 1.00 73.01 O ATOM 816 CB GLN A 50 -5.607 3.939 0.700 1.00 52.21 C ATOM 817 CG GLN A 50 -5.470 2.476 0.312 1.00 30.31 C ATOM 818 CD GLN A 50 -5.060 2.292 -1.136 1.00 23.43 C ATOM 819 OE1 GLN A 50 -5.888 1.987 -1.994 1.00 34.52 O ATOM 820 NE2 GLN A 50 -3.775 2.477 -1.415 1.00 61.22 N ATOM 0 H GLN A 50 -7.683 3.057 1.890 1.00 31.55 H new ATOM 0 HA GLN A 50 -6.990 5.579 0.581 1.00 51.12 H new ATOM 0 HB2 GLN A 50 -4.913 4.531 0.104 1.00 52.21 H new ATOM 0 HB3 GLN A 50 -5.314 4.059 1.743 1.00 52.21 H new ATOM 0 HG2 GLN A 50 -4.732 2.000 0.958 1.00 30.31 H new ATOM 0 HG3 GLN A 50 -6.419 1.968 0.484 1.00 30.31 H new ATOM 0 HE21 GLN A 50 -3.123 2.729 -0.672 1.00 61.22 H new ATOM 0 HE22 GLN A 50 -3.440 2.367 -2.372 1.00 61.22 H new ATOM 829 N GLY A 51 -7.356 4.995 -1.837 1.00 32.53 N ATOM 830 CA GLY A 51 -7.821 4.730 -3.186 1.00 15.43 C ATOM 831 C GLY A 51 -7.122 5.590 -4.219 1.00 44.52 C ATOM 832 O GLY A 51 -5.922 5.441 -4.452 1.00 61.14 O ATOM 0 H GLY A 51 -6.884 5.891 -1.714 1.00 32.53 H new ATOM 0 HA2 GLY A 51 -7.659 3.679 -3.423 1.00 15.43 H new ATOM 0 HA3 GLY A 51 -8.895 4.906 -3.238 1.00 15.43 H new ATOM 836 N PHE A 52 -7.872 6.493 -4.842 1.00 72.01 N ATOM 837 CA PHE A 52 -7.317 7.379 -5.859 1.00 31.32 C ATOM 838 C PHE A 52 -7.946 8.766 -5.774 1.00 13.23 C ATOM 839 O PHE A 52 -9.168 8.910 -5.821 1.00 11.24 O ATOM 840 CB PHE A 52 -7.539 6.791 -7.254 1.00 24.41 C ATOM 841 CG PHE A 52 -6.525 5.749 -7.633 1.00 50.12 C ATOM 842 CD1 PHE A 52 -6.884 4.414 -7.724 1.00 15.13 C ATOM 843 CD2 PHE A 52 -5.213 6.105 -7.899 1.00 5.12 C ATOM 844 CE1 PHE A 52 -5.954 3.453 -8.073 1.00 13.11 C ATOM 845 CE2 PHE A 52 -4.278 5.149 -8.249 1.00 32.32 C ATOM 846 CZ PHE A 52 -4.649 3.821 -8.335 1.00 32.03 C ATOM 0 H PHE A 52 -8.866 6.631 -4.660 1.00 72.01 H new ATOM 0 HA PHE A 52 -6.246 7.473 -5.678 1.00 31.32 H new ATOM 0 HB2 PHE A 52 -8.535 6.351 -7.300 1.00 24.41 H new ATOM 0 HB3 PHE A 52 -7.512 7.597 -7.988 1.00 24.41 H new ATOM 0 HD1 PHE A 52 -7.903 4.121 -7.520 1.00 15.13 H new ATOM 0 HD2 PHE A 52 -4.917 7.142 -7.832 1.00 5.12 H new ATOM 0 HE1 PHE A 52 -6.247 2.416 -8.141 1.00 13.11 H new ATOM 0 HE2 PHE A 52 -3.259 5.440 -8.455 1.00 32.32 H new ATOM 0 HZ PHE A 52 -3.920 3.072 -8.607 1.00 32.03 H new ATOM 856 N VAL A 53 -7.102 9.785 -5.648 1.00 14.54 N ATOM 857 CA VAL A 53 -7.574 11.162 -5.556 1.00 73.03 C ATOM 858 C VAL A 53 -7.187 11.959 -6.797 1.00 11.12 C ATOM 859 O VAL A 53 -6.099 11.803 -7.351 1.00 4.13 O ATOM 860 CB VAL A 53 -7.009 11.867 -4.309 1.00 53.41 C ATOM 861 CG1 VAL A 53 -6.109 13.025 -4.712 1.00 43.03 C ATOM 862 CG2 VAL A 53 -8.140 12.348 -3.412 1.00 4.14 C ATOM 0 H VAL A 53 -6.088 9.683 -5.607 1.00 14.54 H new ATOM 0 HA VAL A 53 -8.660 11.120 -5.479 1.00 73.03 H new ATOM 0 HB VAL A 53 -6.409 11.150 -3.748 1.00 53.41 H new ATOM 0 HG11 VAL A 53 -5.719 13.511 -3.818 1.00 43.03 H new ATOM 0 HG12 VAL A 53 -5.280 12.650 -5.312 1.00 43.03 H new ATOM 0 HG13 VAL A 53 -6.682 13.745 -5.296 1.00 43.03 H new ATOM 0 HG21 VAL A 53 -7.723 12.844 -2.535 1.00 4.14 H new ATOM 0 HG22 VAL A 53 -8.767 13.050 -3.962 1.00 4.14 H new ATOM 0 HG23 VAL A 53 -8.741 11.495 -3.095 1.00 4.14 H new ATOM 872 N PRO A 54 -8.098 12.836 -7.245 1.00 71.51 N ATOM 873 CA PRO A 54 -7.874 13.676 -8.425 1.00 53.20 C ATOM 874 C PRO A 54 -6.819 14.749 -8.181 1.00 3.15 C ATOM 875 O PRO A 54 -6.974 15.597 -7.302 1.00 41.03 O ATOM 876 CB PRO A 54 -9.243 14.318 -8.668 1.00 64.22 C ATOM 877 CG PRO A 54 -9.907 14.311 -7.335 1.00 5.04 C ATOM 878 CD PRO A 54 -9.417 13.074 -6.634 1.00 63.34 C ATOM 0 HA PRO A 54 -7.502 13.099 -9.271 1.00 53.20 H new ATOM 0 HB2 PRO A 54 -9.142 15.332 -9.054 1.00 64.22 H new ATOM 0 HB3 PRO A 54 -9.820 13.754 -9.401 1.00 64.22 H new ATOM 0 HG2 PRO A 54 -9.654 15.207 -6.768 1.00 5.04 H new ATOM 0 HG3 PRO A 54 -10.992 14.296 -7.440 1.00 5.04 H new ATOM 0 HD2 PRO A 54 -9.340 13.226 -5.557 1.00 63.34 H new ATOM 0 HD3 PRO A 54 -10.090 12.231 -6.789 1.00 63.34 H new ATOM 886 N ALA A 55 -5.746 14.706 -8.963 1.00 44.24 N ATOM 887 CA ALA A 55 -4.666 15.676 -8.833 1.00 43.51 C ATOM 888 C ALA A 55 -5.155 17.087 -9.143 1.00 42.14 C ATOM 889 O ALA A 55 -5.020 17.995 -8.324 1.00 13.13 O ATOM 890 CB ALA A 55 -3.508 15.304 -9.748 1.00 33.13 C ATOM 0 H ALA A 55 -5.601 14.009 -9.694 1.00 44.24 H new ATOM 0 HA ALA A 55 -4.318 15.658 -7.800 1.00 43.51 H new ATOM 0 HB1 ALA A 55 -2.709 16.037 -9.640 1.00 33.13 H new ATOM 0 HB2 ALA A 55 -3.133 14.317 -9.478 1.00 33.13 H new ATOM 0 HB3 ALA A 55 -3.851 15.291 -10.782 1.00 33.13 H new ATOM 896 N ALA A 56 -5.722 17.264 -10.332 1.00 60.42 N ATOM 897 CA ALA A 56 -6.232 18.564 -10.750 1.00 31.32 C ATOM 898 C ALA A 56 -7.103 19.186 -9.664 1.00 3.42 C ATOM 899 O ALA A 56 -7.136 20.407 -9.505 1.00 70.11 O ATOM 900 CB ALA A 56 -7.017 18.431 -12.047 1.00 22.04 C ATOM 0 H ALA A 56 -5.840 16.523 -11.023 1.00 60.42 H new ATOM 0 HA ALA A 56 -5.381 19.224 -10.919 1.00 31.32 H new ATOM 0 HB1 ALA A 56 -7.392 19.409 -12.347 1.00 22.04 H new ATOM 0 HB2 ALA A 56 -6.366 18.037 -12.827 1.00 22.04 H new ATOM 0 HB3 ALA A 56 -7.856 17.752 -11.897 1.00 22.04 H new ATOM 906 N TYR A 57 -7.806 18.341 -8.919 1.00 73.11 N ATOM 907 CA TYR A 57 -8.680 18.809 -7.850 1.00 10.12 C ATOM 908 C TYR A 57 -7.954 18.796 -6.508 1.00 70.00 C ATOM 909 O TYR A 57 -8.529 18.435 -5.481 1.00 12.50 O ATOM 910 CB TYR A 57 -9.936 17.939 -7.771 1.00 41.42 C ATOM 911 CG TYR A 57 -10.903 18.169 -8.910 1.00 74.33 C ATOM 912 CD1 TYR A 57 -11.363 19.445 -9.211 1.00 12.13 C ATOM 913 CD2 TYR A 57 -11.359 17.109 -9.685 1.00 45.35 C ATOM 914 CE1 TYR A 57 -12.248 19.659 -10.250 1.00 43.51 C ATOM 915 CE2 TYR A 57 -12.242 17.315 -10.728 1.00 22.55 C ATOM 916 CZ TYR A 57 -12.684 18.591 -11.006 1.00 3.22 C ATOM 917 OH TYR A 57 -13.565 18.799 -12.042 1.00 43.51 O ATOM 0 H TYR A 57 -7.788 17.328 -9.036 1.00 73.11 H new ATOM 0 HA TYR A 57 -8.970 19.835 -8.076 1.00 10.12 H new ATOM 0 HB2 TYR A 57 -9.641 16.890 -7.762 1.00 41.42 H new ATOM 0 HB3 TYR A 57 -10.445 18.135 -6.828 1.00 41.42 H new ATOM 0 HD1 TYR A 57 -11.023 20.284 -8.622 1.00 12.13 H new ATOM 0 HD2 TYR A 57 -11.018 16.108 -9.468 1.00 45.35 H new ATOM 0 HE1 TYR A 57 -12.597 20.657 -10.469 1.00 43.51 H new ATOM 0 HE2 TYR A 57 -12.584 16.481 -11.322 1.00 22.55 H new ATOM 0 HH TYR A 57 -13.771 17.943 -12.473 1.00 43.51 H new ATOM 927 N VAL A 58 -6.685 19.193 -6.525 1.00 74.21 N ATOM 928 CA VAL A 58 -5.879 19.229 -5.311 1.00 13.12 C ATOM 929 C VAL A 58 -4.861 20.363 -5.361 1.00 33.24 C ATOM 930 O VAL A 58 -4.684 21.009 -6.394 1.00 33.42 O ATOM 931 CB VAL A 58 -5.138 17.897 -5.089 1.00 42.43 C ATOM 932 CG1 VAL A 58 -3.711 17.988 -5.608 1.00 4.15 C ATOM 933 CG2 VAL A 58 -5.156 17.517 -3.617 1.00 22.54 C ATOM 0 H VAL A 58 -6.193 19.494 -7.367 1.00 74.21 H new ATOM 0 HA VAL A 58 -6.565 19.397 -4.481 1.00 13.12 H new ATOM 0 HB VAL A 58 -5.653 17.116 -5.648 1.00 42.43 H new ATOM 0 HG11 VAL A 58 -3.203 17.038 -5.443 1.00 4.15 H new ATOM 0 HG12 VAL A 58 -3.725 18.211 -6.675 1.00 4.15 H new ATOM 0 HG13 VAL A 58 -3.181 18.780 -5.079 1.00 4.15 H new ATOM 0 HG21 VAL A 58 -4.628 16.573 -3.478 1.00 22.54 H new ATOM 0 HG22 VAL A 58 -4.665 18.296 -3.034 1.00 22.54 H new ATOM 0 HG23 VAL A 58 -6.187 17.408 -3.282 1.00 22.54 H new ATOM 943 N LYS A 59 -4.193 20.600 -4.237 1.00 41.20 N ATOM 944 CA LYS A 59 -3.190 21.655 -4.151 1.00 50.11 C ATOM 945 C LYS A 59 -2.160 21.339 -3.072 1.00 4.53 C ATOM 946 O LYS A 59 -2.477 21.321 -1.882 1.00 62.52 O ATOM 947 CB LYS A 59 -3.858 23.000 -3.856 1.00 34.34 C ATOM 948 CG LYS A 59 -3.223 24.169 -4.588 1.00 72.34 C ATOM 949 CD LYS A 59 -4.273 25.121 -5.135 1.00 14.32 C ATOM 950 CE LYS A 59 -4.897 25.958 -4.028 1.00 62.11 C ATOM 951 NZ LYS A 59 -5.751 27.049 -4.572 1.00 52.52 N ATOM 0 H LYS A 59 -4.328 20.075 -3.373 1.00 41.20 H new ATOM 0 HA LYS A 59 -2.678 21.714 -5.111 1.00 50.11 H new ATOM 0 HB2 LYS A 59 -4.912 22.940 -4.129 1.00 34.34 H new ATOM 0 HB3 LYS A 59 -3.817 23.189 -2.783 1.00 34.34 H new ATOM 0 HG2 LYS A 59 -2.560 24.707 -3.910 1.00 72.34 H new ATOM 0 HG3 LYS A 59 -2.607 23.796 -5.406 1.00 72.34 H new ATOM 0 HD2 LYS A 59 -3.819 25.778 -5.877 1.00 14.32 H new ATOM 0 HD3 LYS A 59 -5.051 24.553 -5.645 1.00 14.32 H new ATOM 0 HE2 LYS A 59 -5.496 25.317 -3.381 1.00 62.11 H new ATOM 0 HE3 LYS A 59 -4.109 26.388 -3.410 1.00 62.11 H new ATOM 0 HZ1 LYS A 59 -6.497 27.280 -3.886 1.00 52.52 H new ATOM 0 HZ2 LYS A 59 -5.168 27.892 -4.747 1.00 52.52 H new ATOM 0 HZ3 LYS A 59 -6.185 26.738 -5.464 1.00 52.52 H new ATOM 965 N LYS A 60 -0.924 21.093 -3.494 1.00 1.44 N ATOM 966 CA LYS A 60 0.155 20.781 -2.564 1.00 12.44 C ATOM 967 C LYS A 60 0.455 21.973 -1.659 1.00 63.44 C ATOM 968 O LYS A 60 1.286 22.821 -1.988 1.00 70.32 O ATOM 969 CB LYS A 60 1.416 20.379 -3.330 1.00 65.43 C ATOM 970 CG LYS A 60 2.324 19.437 -2.557 1.00 53.40 C ATOM 971 CD LYS A 60 3.214 20.194 -1.585 1.00 73.11 C ATOM 972 CE LYS A 60 4.636 20.315 -2.111 1.00 11.44 C ATOM 973 NZ LYS A 60 5.552 20.910 -1.099 1.00 2.24 N ATOM 0 H LYS A 60 -0.645 21.104 -4.475 1.00 1.44 H new ATOM 0 HA LYS A 60 -0.166 19.946 -1.941 1.00 12.44 H new ATOM 0 HB2 LYS A 60 1.126 19.903 -4.267 1.00 65.43 H new ATOM 0 HB3 LYS A 60 1.975 21.278 -3.589 1.00 65.43 H new ATOM 0 HG2 LYS A 60 1.719 18.714 -2.010 1.00 53.40 H new ATOM 0 HG3 LYS A 60 2.943 18.872 -3.254 1.00 53.40 H new ATOM 0 HD2 LYS A 60 2.803 21.189 -1.412 1.00 73.11 H new ATOM 0 HD3 LYS A 60 3.223 19.681 -0.623 1.00 73.11 H new ATOM 0 HE2 LYS A 60 5.002 19.329 -2.398 1.00 11.44 H new ATOM 0 HE3 LYS A 60 4.639 20.930 -3.011 1.00 11.44 H new ATOM 0 HZ1 LYS A 60 6.511 20.976 -1.495 1.00 2.24 H new ATOM 0 HZ2 LYS A 60 5.217 21.861 -0.844 1.00 2.24 H new ATOM 0 HZ3 LYS A 60 5.569 20.309 -0.250 1.00 2.24 H new ATOM 987 N LEU A 61 -0.224 22.030 -0.519 1.00 41.12 N ATOM 988 CA LEU A 61 -0.028 23.117 0.434 1.00 54.12 C ATOM 989 C LEU A 61 0.514 22.589 1.758 1.00 1.31 C ATOM 990 O LEU A 61 -0.038 22.869 2.822 1.00 10.13 O ATOM 991 CB LEU A 61 -1.345 23.859 0.669 1.00 74.04 C ATOM 992 CG LEU A 61 -2.099 24.303 -0.586 1.00 23.50 C ATOM 993 CD1 LEU A 61 -3.543 24.639 -0.250 1.00 53.12 C ATOM 994 CD2 LEU A 61 -1.407 25.495 -1.230 1.00 0.43 C ATOM 0 H LEU A 61 -0.915 21.337 -0.232 1.00 41.12 H new ATOM 0 HA LEU A 61 0.702 23.809 0.014 1.00 54.12 H new ATOM 0 HB2 LEU A 61 -2.002 23.216 1.255 1.00 74.04 H new ATOM 0 HB3 LEU A 61 -1.139 24.741 1.276 1.00 74.04 H new ATOM 0 HG LEU A 61 -2.096 23.479 -1.299 1.00 23.50 H new ATOM 0 HD11 LEU A 61 -4.064 24.953 -1.155 1.00 53.12 H new ATOM 0 HD12 LEU A 61 -4.034 23.759 0.165 1.00 53.12 H new ATOM 0 HD13 LEU A 61 -3.568 25.447 0.481 1.00 53.12 H new ATOM 0 HD21 LEU A 61 -1.957 25.797 -2.121 1.00 0.43 H new ATOM 0 HD22 LEU A 61 -1.378 26.324 -0.523 1.00 0.43 H new ATOM 0 HD23 LEU A 61 -0.390 25.219 -1.508 1.00 0.43 H new