USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 509 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 63 GLN : amide:sc= -0.0517 X(o=-0.25,f=-0.71) USER MOD Set 1.2: A 66 GLN :FLIP amide:sc= -0.194 F(o=-1.6,f=-0.25) USER MOD Single : A 11 SER OG : rot 180:sc= -0.217 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0176 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 141:sc= -0.965 (180deg=-3.21!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.66! C(o=-1.7!,f=-10!) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc=-0.00448 USER MOD Single : A 31 LYS NZ :NH3+ 172:sc= -0.0171 (180deg=-0.125) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.104 USER MOD Single : A 43 THR OG1 : rot 160:sc= -0.308 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 55 GLN : amide:sc= -0.105 X(o=-0.11,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 8 4.673 9.097 4.232 1.00 55.42 N ATOM 88 CA CYS A 8 3.378 8.691 4.685 1.00 42.02 C ATOM 89 C CYS A 8 2.261 9.366 3.922 1.00 60.42 C ATOM 90 O CYS A 8 2.453 10.406 3.302 1.00 72.43 O ATOM 91 CB CYS A 8 3.211 8.798 6.213 1.00 64.51 C ATOM 92 SG CYS A 8 3.411 10.463 6.929 1.00 35.14 S ATOM 0 HA CYS A 8 3.301 7.628 4.458 1.00 42.02 H new ATOM 0 HB2 CYS A 8 2.220 8.428 6.476 1.00 64.51 H new ATOM 0 HB3 CYS A 8 3.935 8.133 6.684 1.00 64.51 H new ATOM 97 N CYS A 9 1.103 8.751 3.989 1.00 1.12 N ATOM 98 CA CYS A 9 -0.090 9.137 3.257 1.00 3.14 C ATOM 99 C CYS A 9 -0.593 10.539 3.484 1.00 62.52 C ATOM 100 O CYS A 9 -0.417 11.129 4.544 1.00 34.04 O ATOM 101 CB CYS A 9 -1.194 8.161 3.562 1.00 41.51 C ATOM 102 SG CYS A 9 -0.869 6.541 2.881 1.00 14.20 S ATOM 0 H CYS A 9 0.956 7.932 4.579 1.00 1.12 H new ATOM 0 HA CYS A 9 0.210 9.117 2.209 1.00 3.14 H new ATOM 0 HB2 CYS A 9 -1.318 8.081 4.642 1.00 41.51 H new ATOM 0 HB3 CYS A 9 -2.134 8.540 3.160 1.00 41.51 H new ATOM 107 N LEU A 10 -1.230 11.054 2.445 1.00 75.13 N ATOM 108 CA LEU A 10 -1.922 12.305 2.502 1.00 23.32 C ATOM 109 C LEU A 10 -3.307 12.052 3.055 1.00 5.42 C ATOM 110 O LEU A 10 -3.653 12.505 4.145 1.00 1.11 O ATOM 111 CB LEU A 10 -2.067 12.936 1.111 1.00 1.11 C ATOM 112 CG LEU A 10 -0.788 13.266 0.356 1.00 5.11 C ATOM 113 CD1 LEU A 10 -0.158 12.044 -0.306 1.00 43.53 C ATOM 114 CD2 LEU A 10 -1.041 14.366 -0.617 1.00 42.32 C ATOM 0 H LEU A 10 -1.274 10.600 1.533 1.00 75.13 H new ATOM 0 HA LEU A 10 -1.352 12.988 3.131 1.00 23.32 H new ATOM 0 HB2 LEU A 10 -2.658 12.259 0.494 1.00 1.11 H new ATOM 0 HB3 LEU A 10 -2.643 13.855 1.216 1.00 1.11 H new ATOM 0 HG LEU A 10 -0.052 13.610 1.083 1.00 5.11 H new ATOM 0 HD11 LEU A 10 0.751 12.342 -0.829 1.00 43.53 H new ATOM 0 HD12 LEU A 10 0.088 11.304 0.455 1.00 43.53 H new ATOM 0 HD13 LEU A 10 -0.862 11.612 -1.018 1.00 43.53 H new ATOM 0 HD21 LEU A 10 -0.120 14.596 -1.153 1.00 42.32 H new ATOM 0 HD22 LEU A 10 -1.807 14.054 -1.327 1.00 42.32 H new ATOM 0 HD23 LEU A 10 -1.381 15.253 -0.083 1.00 42.32 H new ATOM 126 N SER A 11 -4.085 11.277 2.289 1.00 45.45 N ATOM 127 CA SER A 11 -5.457 10.900 2.599 1.00 15.00 C ATOM 128 C SER A 11 -5.814 9.781 1.638 1.00 50.02 C ATOM 129 O SER A 11 -4.989 9.442 0.770 1.00 54.04 O ATOM 130 CB SER A 11 -6.415 12.093 2.358 1.00 2.31 C ATOM 131 OG SER A 11 -6.060 13.222 3.143 1.00 5.41 O ATOM 0 H SER A 11 -3.758 10.885 1.406 1.00 45.45 H new ATOM 0 HA SER A 11 -5.549 10.596 3.642 1.00 15.00 H new ATOM 0 HB2 SER A 11 -6.399 12.365 1.303 1.00 2.31 H new ATOM 0 HB3 SER A 11 -7.436 11.793 2.594 1.00 2.31 H new ATOM 0 HG SER A 11 -6.685 13.955 2.963 1.00 5.41 H new ATOM 137 N VAL A 12 -6.993 9.196 1.770 1.00 71.43 N ATOM 138 CA VAL A 12 -7.420 8.186 0.825 1.00 3.22 C ATOM 139 C VAL A 12 -8.863 8.506 0.431 1.00 63.13 C ATOM 140 O VAL A 12 -9.538 9.268 1.133 1.00 61.40 O ATOM 141 CB VAL A 12 -7.352 6.715 1.410 1.00 41.14 C ATOM 142 CG1 VAL A 12 -6.107 6.489 2.233 1.00 73.12 C ATOM 143 CG2 VAL A 12 -8.597 6.293 2.169 1.00 11.54 C ATOM 0 H VAL A 12 -7.661 9.401 2.513 1.00 71.43 H new ATOM 0 HA VAL A 12 -6.743 8.210 -0.029 1.00 3.22 H new ATOM 0 HB VAL A 12 -7.302 6.067 0.535 1.00 41.14 H new ATOM 0 HG11 VAL A 12 -6.103 5.468 2.614 1.00 73.12 H new ATOM 0 HG12 VAL A 12 -5.226 6.648 1.611 1.00 73.12 H new ATOM 0 HG13 VAL A 12 -6.092 7.188 3.069 1.00 73.12 H new ATOM 0 HG21 VAL A 12 -8.471 5.275 2.537 1.00 11.54 H new ATOM 0 HG22 VAL A 12 -8.755 6.966 3.011 1.00 11.54 H new ATOM 0 HG23 VAL A 12 -9.460 6.334 1.504 1.00 11.54 H new ATOM 153 N THR A 13 -9.317 7.971 -0.660 1.00 3.01 N ATOM 154 CA THR A 13 -10.704 8.124 -1.045 1.00 61.43 C ATOM 155 C THR A 13 -11.460 6.851 -0.627 1.00 44.23 C ATOM 156 O THR A 13 -10.838 5.936 -0.075 1.00 13.33 O ATOM 157 CB THR A 13 -10.865 8.443 -2.573 1.00 52.31 C ATOM 158 OG1 THR A 13 -12.253 8.588 -2.936 1.00 13.22 O ATOM 159 CG2 THR A 13 -10.224 7.385 -3.437 1.00 50.10 C ATOM 0 H THR A 13 -8.753 7.421 -1.308 1.00 3.01 H new ATOM 0 HA THR A 13 -11.133 8.984 -0.531 1.00 61.43 H new ATOM 0 HB THR A 13 -10.353 9.389 -2.749 1.00 52.31 H new ATOM 0 HG1 THR A 13 -12.322 8.788 -3.893 1.00 13.22 H new ATOM 0 HG21 THR A 13 -10.358 7.643 -4.488 1.00 50.10 H new ATOM 0 HG22 THR A 13 -9.159 7.326 -3.210 1.00 50.10 H new ATOM 0 HG23 THR A 13 -10.691 6.421 -3.238 1.00 50.10 H new ATOM 167 N GLN A 14 -12.771 6.808 -0.859 1.00 72.33 N ATOM 168 CA GLN A 14 -13.619 5.674 -0.459 1.00 21.01 C ATOM 169 C GLN A 14 -13.017 4.353 -0.935 1.00 34.11 C ATOM 170 O GLN A 14 -12.667 3.485 -0.117 1.00 22.22 O ATOM 171 CB GLN A 14 -15.036 5.857 -0.994 1.00 62.45 C ATOM 172 CG GLN A 14 -15.704 7.133 -0.506 1.00 24.21 C ATOM 173 CD GLN A 14 -17.096 7.310 -1.057 1.00 14.23 C ATOM 174 OE1 GLN A 14 -17.287 7.899 -2.117 1.00 14.24 O ATOM 175 NE2 GLN A 14 -18.076 6.826 -0.350 1.00 54.55 N ATOM 0 H GLN A 14 -13.280 7.556 -1.329 1.00 72.33 H new ATOM 0 HA GLN A 14 -13.667 5.644 0.630 1.00 21.01 H new ATOM 0 HB2 GLN A 14 -15.007 5.864 -2.084 1.00 62.45 H new ATOM 0 HB3 GLN A 14 -15.642 5.001 -0.697 1.00 62.45 H new ATOM 0 HG2 GLN A 14 -15.748 7.121 0.583 1.00 24.21 H new ATOM 0 HG3 GLN A 14 -15.093 7.990 -0.791 1.00 24.21 H new ATOM 0 HE21 GLN A 14 -17.882 6.342 0.527 1.00 54.55 H new ATOM 0 HE22 GLN A 14 -19.038 6.931 -0.673 1.00 54.55 H new ATOM 184 N LYS A 15 -12.867 4.211 -2.233 1.00 15.15 N ATOM 185 CA LYS A 15 -12.207 3.066 -2.774 1.00 33.42 C ATOM 186 C LYS A 15 -11.314 3.499 -3.944 1.00 1.15 C ATOM 187 O LYS A 15 -11.757 3.550 -5.090 1.00 15.42 O ATOM 188 CB LYS A 15 -13.186 1.966 -3.177 1.00 25.24 C ATOM 189 CG LYS A 15 -12.489 0.680 -3.569 1.00 10.22 C ATOM 190 CD LYS A 15 -13.437 -0.476 -3.953 1.00 71.22 C ATOM 191 CE LYS A 15 -14.306 -1.025 -2.790 1.00 31.44 C ATOM 192 NZ LYS A 15 -15.372 -0.100 -2.318 1.00 43.45 N ATOM 0 H LYS A 15 -13.197 4.881 -2.927 1.00 15.15 H new ATOM 0 HA LYS A 15 -11.581 2.629 -1.996 1.00 33.42 H new ATOM 0 HB2 LYS A 15 -13.866 1.768 -2.348 1.00 25.24 H new ATOM 0 HB3 LYS A 15 -13.794 2.314 -4.012 1.00 25.24 H new ATOM 0 HG2 LYS A 15 -11.827 0.884 -4.410 1.00 10.22 H new ATOM 0 HG3 LYS A 15 -11.860 0.356 -2.740 1.00 10.22 H new ATOM 0 HD2 LYS A 15 -14.097 -0.135 -4.750 1.00 71.22 H new ATOM 0 HD3 LYS A 15 -12.842 -1.294 -4.360 1.00 71.22 H new ATOM 0 HE2 LYS A 15 -14.770 -1.958 -3.110 1.00 31.44 H new ATOM 0 HE3 LYS A 15 -13.654 -1.265 -1.950 1.00 31.44 H new ATOM 0 HZ1 LYS A 15 -16.231 -0.643 -2.099 1.00 43.45 H new ATOM 0 HZ2 LYS A 15 -15.048 0.395 -1.463 1.00 43.45 H new ATOM 0 HZ3 LYS A 15 -15.582 0.596 -3.062 1.00 43.45 H new ATOM 206 N PRO A 16 -10.059 3.909 -3.627 1.00 74.30 N ATOM 207 CA PRO A 16 -9.081 4.437 -4.597 1.00 22.05 C ATOM 208 C PRO A 16 -8.873 3.632 -5.909 1.00 42.34 C ATOM 209 O PRO A 16 -9.408 4.009 -6.962 1.00 30.12 O ATOM 210 CB PRO A 16 -7.774 4.564 -3.778 1.00 4.11 C ATOM 211 CG PRO A 16 -8.053 3.872 -2.486 1.00 11.41 C ATOM 212 CD PRO A 16 -9.503 3.949 -2.264 1.00 40.11 C ATOM 0 HA PRO A 16 -9.455 5.377 -5.002 1.00 22.05 H new ATOM 0 HB2 PRO A 16 -6.936 4.101 -4.299 1.00 4.11 H new ATOM 0 HB3 PRO A 16 -7.511 5.609 -3.616 1.00 4.11 H new ATOM 0 HG2 PRO A 16 -7.723 2.834 -2.525 1.00 11.41 H new ATOM 0 HG3 PRO A 16 -7.512 4.348 -1.668 1.00 11.41 H new ATOM 0 HD2 PRO A 16 -9.862 3.116 -1.659 1.00 40.11 H new ATOM 0 HD3 PRO A 16 -9.782 4.865 -1.743 1.00 40.11 H new ATOM 220 N ILE A 17 -8.126 2.545 -5.859 1.00 4.51 N ATOM 221 CA ILE A 17 -7.799 1.793 -7.081 1.00 52.10 C ATOM 222 C ILE A 17 -7.826 0.301 -6.806 1.00 35.53 C ATOM 223 O ILE A 17 -7.811 -0.097 -5.654 1.00 23.24 O ATOM 224 CB ILE A 17 -6.374 2.157 -7.687 1.00 24.24 C ATOM 225 CG1 ILE A 17 -5.166 1.759 -6.766 1.00 23.20 C ATOM 226 CG2 ILE A 17 -6.285 3.610 -8.126 1.00 65.42 C ATOM 227 CD1 ILE A 17 -5.089 2.447 -5.413 1.00 53.20 C ATOM 0 H ILE A 17 -7.733 2.157 -5.002 1.00 4.51 H new ATOM 0 HA ILE A 17 -8.558 2.075 -7.811 1.00 52.10 H new ATOM 0 HB ILE A 17 -6.285 1.536 -8.578 1.00 24.24 H new ATOM 0 HG12 ILE A 17 -5.204 0.682 -6.600 1.00 23.20 H new ATOM 0 HG13 ILE A 17 -4.242 1.965 -7.307 1.00 23.20 H new ATOM 0 HG21 ILE A 17 -5.293 3.807 -8.532 1.00 65.42 H new ATOM 0 HG22 ILE A 17 -7.036 3.805 -8.892 1.00 65.42 H new ATOM 0 HG23 ILE A 17 -6.462 4.260 -7.269 1.00 65.42 H new ATOM 0 HD11 ILE A 17 -4.213 2.089 -4.872 1.00 53.20 H new ATOM 0 HD12 ILE A 17 -5.011 3.525 -5.557 1.00 53.20 H new ATOM 0 HD13 ILE A 17 -5.988 2.222 -4.839 1.00 53.20 H new ATOM 239 N PRO A 18 -7.901 -0.547 -7.854 1.00 4.15 N ATOM 240 CA PRO A 18 -7.821 -1.998 -7.688 1.00 2.22 C ATOM 241 C PRO A 18 -6.460 -2.403 -7.121 1.00 0.25 C ATOM 242 O PRO A 18 -5.413 -2.006 -7.636 1.00 51.20 O ATOM 243 CB PRO A 18 -7.980 -2.543 -9.117 1.00 60.23 C ATOM 244 CG PRO A 18 -8.614 -1.434 -9.878 1.00 30.00 C ATOM 245 CD PRO A 18 -8.097 -0.171 -9.267 1.00 52.24 C ATOM 0 HA PRO A 18 -8.573 -2.381 -6.998 1.00 2.22 H new ATOM 0 HB2 PRO A 18 -7.016 -2.816 -9.546 1.00 60.23 H new ATOM 0 HB3 PRO A 18 -8.601 -3.439 -9.132 1.00 60.23 H new ATOM 0 HG2 PRO A 18 -8.358 -1.490 -10.936 1.00 30.00 H new ATOM 0 HG3 PRO A 18 -9.701 -1.485 -9.810 1.00 30.00 H new ATOM 0 HD2 PRO A 18 -7.166 0.152 -9.732 1.00 52.24 H new ATOM 0 HD3 PRO A 18 -8.807 0.649 -9.372 1.00 52.24 H new ATOM 253 N GLY A 19 -6.477 -3.203 -6.093 1.00 52.11 N ATOM 254 CA GLY A 19 -5.259 -3.610 -5.422 1.00 31.30 C ATOM 255 C GLY A 19 -4.437 -4.614 -6.198 1.00 23.20 C ATOM 256 O GLY A 19 -3.422 -5.104 -5.714 1.00 65.31 O ATOM 0 H GLY A 19 -7.329 -3.595 -5.692 1.00 52.11 H new ATOM 0 HA2 GLY A 19 -4.649 -2.727 -5.230 1.00 31.30 H new ATOM 0 HA3 GLY A 19 -5.515 -4.037 -4.453 1.00 31.30 H new ATOM 260 N TYR A 20 -4.878 -4.958 -7.361 1.00 50.41 N ATOM 261 CA TYR A 20 -4.161 -5.877 -8.166 1.00 53.40 C ATOM 262 C TYR A 20 -3.308 -5.158 -9.216 1.00 51.00 C ATOM 263 O TYR A 20 -2.603 -5.793 -9.992 1.00 13.43 O ATOM 264 CB TYR A 20 -5.113 -6.889 -8.778 1.00 54.32 C ATOM 265 CG TYR A 20 -5.846 -7.699 -7.730 1.00 1.24 C ATOM 266 CD1 TYR A 20 -5.263 -8.825 -7.164 1.00 54.00 C ATOM 267 CD2 TYR A 20 -7.108 -7.322 -7.286 1.00 44.13 C ATOM 268 CE1 TYR A 20 -5.919 -9.558 -6.197 1.00 72.31 C ATOM 269 CE2 TYR A 20 -7.764 -8.045 -6.314 1.00 14.02 C ATOM 270 CZ TYR A 20 -7.167 -9.161 -5.773 1.00 1.24 C ATOM 271 OH TYR A 20 -7.821 -9.881 -4.796 1.00 12.44 O ATOM 0 H TYR A 20 -5.742 -4.610 -7.775 1.00 50.41 H new ATOM 0 HA TYR A 20 -3.461 -6.425 -7.535 1.00 53.40 H new ATOM 0 HB2 TYR A 20 -5.838 -6.369 -9.404 1.00 54.32 H new ATOM 0 HB3 TYR A 20 -4.554 -7.562 -9.428 1.00 54.32 H new ATOM 0 HD1 TYR A 20 -4.279 -9.132 -7.486 1.00 54.00 H new ATOM 0 HD2 TYR A 20 -7.582 -6.449 -7.710 1.00 44.13 H new ATOM 0 HE1 TYR A 20 -5.456 -10.438 -5.775 1.00 72.31 H new ATOM 0 HE2 TYR A 20 -8.743 -7.737 -5.978 1.00 14.02 H new ATOM 0 HH TYR A 20 -8.690 -9.467 -4.611 1.00 12.44 H new ATOM 281 N ILE A 21 -3.358 -3.817 -9.221 1.00 31.50 N ATOM 282 CA ILE A 21 -2.529 -3.037 -10.150 1.00 71.14 C ATOM 283 C ILE A 21 -1.379 -2.366 -9.394 1.00 31.53 C ATOM 284 O ILE A 21 -0.658 -1.539 -9.933 1.00 64.13 O ATOM 285 CB ILE A 21 -3.336 -1.954 -10.930 1.00 61.43 C ATOM 286 CG1 ILE A 21 -3.873 -0.867 -9.984 1.00 71.22 C ATOM 287 CG2 ILE A 21 -4.477 -2.608 -11.704 1.00 13.54 C ATOM 288 CD1 ILE A 21 -4.599 0.262 -10.685 1.00 24.33 C ATOM 0 H ILE A 21 -3.951 -3.260 -8.606 1.00 31.50 H new ATOM 0 HA ILE A 21 -2.141 -3.743 -10.884 1.00 71.14 H new ATOM 0 HB ILE A 21 -2.662 -1.470 -11.637 1.00 61.43 H new ATOM 0 HG12 ILE A 21 -4.550 -1.329 -9.265 1.00 71.22 H new ATOM 0 HG13 ILE A 21 -3.040 -0.452 -9.416 1.00 71.22 H new ATOM 0 HG21 ILE A 21 -5.035 -1.844 -12.245 1.00 13.54 H new ATOM 0 HG22 ILE A 21 -4.070 -3.330 -12.412 1.00 13.54 H new ATOM 0 HG23 ILE A 21 -5.143 -3.118 -11.008 1.00 13.54 H new ATOM 0 HD11 ILE A 21 -4.946 0.985 -9.947 1.00 24.33 H new ATOM 0 HD12 ILE A 21 -3.921 0.753 -11.383 1.00 24.33 H new ATOM 0 HD13 ILE A 21 -5.454 -0.138 -11.230 1.00 24.33 H new ATOM 300 N VAL A 22 -1.222 -2.741 -8.145 1.00 64.53 N ATOM 301 CA VAL A 22 -0.165 -2.207 -7.310 1.00 35.11 C ATOM 302 C VAL A 22 1.056 -3.130 -7.278 1.00 5.05 C ATOM 303 O VAL A 22 0.927 -4.358 -7.161 1.00 11.35 O ATOM 304 CB VAL A 22 -0.669 -1.819 -5.885 1.00 41.21 C ATOM 305 CG1 VAL A 22 -1.434 -2.932 -5.241 1.00 13.25 C ATOM 306 CG2 VAL A 22 0.472 -1.400 -4.997 1.00 74.31 C ATOM 0 H VAL A 22 -1.820 -3.423 -7.678 1.00 64.53 H new ATOM 0 HA VAL A 22 0.163 -1.276 -7.771 1.00 35.11 H new ATOM 0 HB VAL A 22 -1.344 -0.973 -6.012 1.00 41.21 H new ATOM 0 HG11 VAL A 22 -1.766 -2.620 -4.251 1.00 13.25 H new ATOM 0 HG12 VAL A 22 -2.301 -3.180 -5.853 1.00 13.25 H new ATOM 0 HG13 VAL A 22 -0.793 -3.809 -5.149 1.00 13.25 H new ATOM 0 HG21 VAL A 22 0.088 -1.136 -4.012 1.00 74.31 H new ATOM 0 HG22 VAL A 22 1.180 -2.223 -4.902 1.00 74.31 H new ATOM 0 HG23 VAL A 22 0.975 -0.537 -5.434 1.00 74.31 H new ATOM 316 N ARG A 23 2.230 -2.528 -7.418 1.00 11.14 N ATOM 317 CA ARG A 23 3.484 -3.245 -7.488 1.00 51.21 C ATOM 318 C ARG A 23 4.056 -3.380 -6.066 1.00 2.02 C ATOM 319 O ARG A 23 4.324 -4.480 -5.592 1.00 4.32 O ATOM 320 CB ARG A 23 4.473 -2.445 -8.385 1.00 23.24 C ATOM 321 CG ARG A 23 5.599 -3.277 -9.032 1.00 74.51 C ATOM 322 CD ARG A 23 6.524 -3.918 -8.016 1.00 53.53 C ATOM 323 NE ARG A 23 7.538 -4.782 -8.628 1.00 74.24 N ATOM 324 CZ ARG A 23 8.772 -4.987 -8.124 1.00 43.13 C ATOM 325 NH1 ARG A 23 9.177 -4.317 -7.040 1.00 71.32 N ATOM 326 NH2 ARG A 23 9.596 -5.849 -8.714 1.00 14.41 N ATOM 0 H ARG A 23 2.333 -1.516 -7.486 1.00 11.14 H new ATOM 0 HA ARG A 23 3.333 -4.237 -7.914 1.00 51.21 H new ATOM 0 HB2 ARG A 23 3.905 -1.956 -9.176 1.00 23.24 H new ATOM 0 HB3 ARG A 23 4.926 -1.657 -7.784 1.00 23.24 H new ATOM 0 HG2 ARG A 23 5.156 -4.055 -9.653 1.00 74.51 H new ATOM 0 HG3 ARG A 23 6.183 -2.636 -9.692 1.00 74.51 H new ATOM 0 HD2 ARG A 23 7.020 -3.136 -7.441 1.00 53.53 H new ATOM 0 HD3 ARG A 23 5.932 -4.504 -7.313 1.00 53.53 H new ATOM 0 HE ARG A 23 7.293 -5.261 -9.495 1.00 74.24 H new ATOM 0 HH11 ARG A 23 8.552 -3.648 -6.591 1.00 71.32 H new ATOM 0 HH12 ARG A 23 10.111 -4.475 -6.662 1.00 71.32 H new ATOM 0 HH21 ARG A 23 9.294 -6.354 -9.547 1.00 14.41 H new ATOM 0 HH22 ARG A 23 10.529 -6.004 -8.333 1.00 14.41 H new ATOM 340 N ASN A 24 4.227 -2.251 -5.404 1.00 53.30 N ATOM 341 CA ASN A 24 4.750 -2.205 -4.040 1.00 32.14 C ATOM 342 C ASN A 24 3.863 -1.364 -3.199 1.00 62.41 C ATOM 343 O ASN A 24 3.145 -0.509 -3.714 1.00 3.54 O ATOM 344 CB ASN A 24 6.175 -1.626 -3.957 1.00 2.12 C ATOM 345 CG ASN A 24 7.260 -2.515 -4.510 1.00 52.24 C ATOM 346 OD1 ASN A 24 7.612 -2.433 -5.680 1.00 71.31 O ATOM 347 ND2 ASN A 24 7.807 -3.358 -3.675 1.00 54.23 N ATOM 0 H ASN A 24 4.008 -1.334 -5.793 1.00 53.30 H new ATOM 0 HA ASN A 24 4.785 -3.236 -3.687 1.00 32.14 H new ATOM 0 HB2 ASN A 24 6.196 -0.677 -4.492 1.00 2.12 H new ATOM 0 HB3 ASN A 24 6.402 -1.408 -2.913 1.00 2.12 H new ATOM 0 HD21 ASN A 24 8.554 -3.977 -3.991 1.00 54.23 H new ATOM 0 HD22 ASN A 24 7.487 -3.397 -2.707 1.00 54.23 H new ATOM 354 N PHE A 25 3.909 -1.574 -1.926 1.00 45.52 N ATOM 355 CA PHE A 25 3.094 -0.820 -1.036 1.00 64.35 C ATOM 356 C PHE A 25 3.894 -0.474 0.197 1.00 15.01 C ATOM 357 O PHE A 25 4.841 -1.193 0.561 1.00 22.33 O ATOM 358 CB PHE A 25 1.839 -1.619 -0.635 1.00 14.33 C ATOM 359 CG PHE A 25 2.119 -2.830 0.247 1.00 44.53 C ATOM 360 CD1 PHE A 25 2.712 -3.969 -0.270 1.00 33.24 C ATOM 361 CD2 PHE A 25 1.802 -2.807 1.599 1.00 20.45 C ATOM 362 CE1 PHE A 25 2.977 -5.058 0.538 1.00 13.20 C ATOM 363 CE2 PHE A 25 2.065 -3.890 2.407 1.00 71.31 C ATOM 364 CZ PHE A 25 2.653 -5.018 1.876 1.00 3.34 C ATOM 0 H PHE A 25 4.507 -2.267 -1.477 1.00 45.52 H new ATOM 0 HA PHE A 25 2.773 0.092 -1.539 1.00 64.35 H new ATOM 0 HB2 PHE A 25 1.152 -0.954 -0.111 1.00 14.33 H new ATOM 0 HB3 PHE A 25 1.331 -1.953 -1.540 1.00 14.33 H new ATOM 0 HD1 PHE A 25 2.971 -4.007 -1.318 1.00 33.24 H new ATOM 0 HD2 PHE A 25 1.342 -1.926 2.023 1.00 20.45 H new ATOM 0 HE1 PHE A 25 3.438 -5.941 0.120 1.00 13.20 H new ATOM 0 HE2 PHE A 25 1.811 -3.856 3.456 1.00 71.31 H new ATOM 0 HZ PHE A 25 2.859 -5.869 2.508 1.00 3.34 H new ATOM 374 N HIS A 26 3.550 0.607 0.817 1.00 1.34 N ATOM 375 CA HIS A 26 4.160 0.991 2.068 1.00 73.34 C ATOM 376 C HIS A 26 3.056 1.134 3.069 1.00 2.44 C ATOM 377 O HIS A 26 2.117 1.899 2.852 1.00 71.43 O ATOM 378 CB HIS A 26 4.986 2.298 1.962 1.00 65.00 C ATOM 379 CG HIS A 26 6.153 2.225 1.010 1.00 22.10 C ATOM 380 ND1 HIS A 26 6.608 3.303 0.275 1.00 65.32 N ATOM 381 CD2 HIS A 26 6.973 1.194 0.694 1.00 20.14 C ATOM 382 CE1 HIS A 26 7.646 2.932 -0.446 1.00 14.12 C ATOM 383 NE2 HIS A 26 7.887 1.658 -0.209 1.00 33.12 N ATOM 0 H HIS A 26 2.839 1.255 0.479 1.00 1.34 H new ATOM 0 HA HIS A 26 4.874 0.225 2.371 1.00 73.34 H new ATOM 0 HB2 HIS A 26 4.326 3.106 1.646 1.00 65.00 H new ATOM 0 HB3 HIS A 26 5.358 2.559 2.953 1.00 65.00 H new ATOM 0 HD2 HIS A 26 6.915 0.189 1.085 1.00 20.14 H new ATOM 0 HE1 HIS A 26 8.206 3.565 -1.118 1.00 14.12 H new ATOM 0 HE2 HIS A 26 8.635 1.108 -0.631 1.00 33.12 H new ATOM 392 N TYR A 27 3.130 0.388 4.136 1.00 2.10 N ATOM 393 CA TYR A 27 2.072 0.368 5.095 1.00 62.41 C ATOM 394 C TYR A 27 2.365 1.368 6.197 1.00 74.40 C ATOM 395 O TYR A 27 3.335 1.222 6.931 1.00 23.14 O ATOM 396 CB TYR A 27 1.932 -1.041 5.657 1.00 2.41 C ATOM 397 CG TYR A 27 0.624 -1.266 6.336 1.00 2.22 C ATOM 398 CD1 TYR A 27 -0.527 -1.150 5.611 1.00 54.35 C ATOM 399 CD2 TYR A 27 0.530 -1.583 7.676 1.00 51.55 C ATOM 400 CE1 TYR A 27 -1.755 -1.336 6.173 1.00 54.10 C ATOM 401 CE2 TYR A 27 -0.703 -1.780 8.265 1.00 52.21 C ATOM 402 CZ TYR A 27 -1.846 -1.652 7.506 1.00 3.51 C ATOM 403 OH TYR A 27 -3.089 -1.850 8.085 1.00 50.35 O ATOM 0 H TYR A 27 3.920 -0.217 4.360 1.00 2.10 H new ATOM 0 HA TYR A 27 1.131 0.649 4.621 1.00 62.41 H new ATOM 0 HB2 TYR A 27 2.045 -1.763 4.848 1.00 2.41 H new ATOM 0 HB3 TYR A 27 2.740 -1.227 6.365 1.00 2.41 H new ATOM 0 HD1 TYR A 27 -0.463 -0.904 4.561 1.00 54.35 H new ATOM 0 HD2 TYR A 27 1.428 -1.678 8.268 1.00 51.55 H new ATOM 0 HE1 TYR A 27 -2.649 -1.236 5.575 1.00 54.10 H new ATOM 0 HE2 TYR A 27 -0.771 -2.033 9.313 1.00 52.21 H new ATOM 0 HH TYR A 27 -2.977 -2.067 9.034 1.00 50.35 H new ATOM 413 N LEU A 28 1.554 2.382 6.285 1.00 72.13 N ATOM 414 CA LEU A 28 1.730 3.440 7.260 1.00 33.33 C ATOM 415 C LEU A 28 0.656 3.400 8.326 1.00 32.15 C ATOM 416 O LEU A 28 -0.528 3.372 8.024 1.00 12.41 O ATOM 417 CB LEU A 28 1.744 4.829 6.572 1.00 42.34 C ATOM 418 CG LEU A 28 3.011 5.254 5.819 1.00 74.25 C ATOM 419 CD1 LEU A 28 4.213 5.311 6.742 1.00 24.22 C ATOM 420 CD2 LEU A 28 3.290 4.392 4.612 1.00 33.25 C ATOM 0 H LEU A 28 0.742 2.507 5.680 1.00 72.13 H new ATOM 0 HA LEU A 28 2.693 3.276 7.743 1.00 33.33 H new ATOM 0 HB2 LEU A 28 0.913 4.860 5.868 1.00 42.34 H new ATOM 0 HB3 LEU A 28 1.543 5.580 7.336 1.00 42.34 H new ATOM 0 HG LEU A 28 2.823 6.261 5.447 1.00 74.25 H new ATOM 0 HD11 LEU A 28 5.093 5.615 6.175 1.00 24.22 H new ATOM 0 HD12 LEU A 28 4.027 6.032 7.538 1.00 24.22 H new ATOM 0 HD13 LEU A 28 4.385 4.326 7.177 1.00 24.22 H new ATOM 0 HD21 LEU A 28 4.198 4.739 4.119 1.00 33.25 H new ATOM 0 HD22 LEU A 28 3.421 3.357 4.927 1.00 33.25 H new ATOM 0 HD23 LEU A 28 2.453 4.457 3.917 1.00 33.25 H new ATOM 432 N LEU A 29 1.074 3.378 9.553 1.00 2.01 N ATOM 433 CA LEU A 29 0.180 3.422 10.681 1.00 0.42 C ATOM 434 C LEU A 29 0.603 4.540 11.592 1.00 12.02 C ATOM 435 O LEU A 29 1.632 5.186 11.357 1.00 24.13 O ATOM 436 CB LEU A 29 0.230 2.104 11.463 1.00 3.20 C ATOM 437 CG LEU A 29 -0.219 0.855 10.734 1.00 50.41 C ATOM 438 CD1 LEU A 29 -0.055 -0.359 11.632 1.00 24.55 C ATOM 439 CD2 LEU A 29 -1.665 0.989 10.272 1.00 60.53 C ATOM 0 H LEU A 29 2.060 3.328 9.809 1.00 2.01 H new ATOM 0 HA LEU A 29 -0.836 3.581 10.319 1.00 0.42 H new ATOM 0 HB2 LEU A 29 1.255 1.949 11.801 1.00 3.20 H new ATOM 0 HB3 LEU A 29 -0.386 2.216 12.355 1.00 3.20 H new ATOM 0 HG LEU A 29 0.406 0.725 9.851 1.00 50.41 H new ATOM 0 HD11 LEU A 29 -0.380 -1.252 11.099 1.00 24.55 H new ATOM 0 HD12 LEU A 29 0.993 -0.465 11.912 1.00 24.55 H new ATOM 0 HD13 LEU A 29 -0.660 -0.232 12.530 1.00 24.55 H new ATOM 0 HD21 LEU A 29 -1.966 0.080 9.751 1.00 60.53 H new ATOM 0 HD22 LEU A 29 -2.311 1.142 11.137 1.00 60.53 H new ATOM 0 HD23 LEU A 29 -1.754 1.841 9.597 1.00 60.53 H new ATOM 451 N ILE A 30 -0.149 4.761 12.649 1.00 61.33 N ATOM 452 CA ILE A 30 0.228 5.761 13.626 1.00 75.33 C ATOM 453 C ILE A 30 1.392 5.200 14.439 1.00 41.55 C ATOM 454 O ILE A 30 2.173 5.932 15.041 1.00 32.34 O ATOM 455 CB ILE A 30 -0.950 6.149 14.553 1.00 4.44 C ATOM 456 CG1 ILE A 30 -2.152 6.609 13.705 1.00 11.34 C ATOM 457 CG2 ILE A 30 -0.514 7.268 15.501 1.00 24.12 C ATOM 458 CD1 ILE A 30 -3.383 6.974 14.511 1.00 34.15 C ATOM 0 H ILE A 30 -1.018 4.267 12.853 1.00 61.33 H new ATOM 0 HA ILE A 30 0.521 6.675 13.109 1.00 75.33 H new ATOM 0 HB ILE A 30 -1.246 5.281 15.142 1.00 4.44 H new ATOM 0 HG12 ILE A 30 -1.853 7.472 13.110 1.00 11.34 H new ATOM 0 HG13 ILE A 30 -2.413 5.815 13.005 1.00 11.34 H new ATOM 0 HG21 ILE A 30 -1.346 7.538 16.152 1.00 24.12 H new ATOM 0 HG22 ILE A 30 0.325 6.925 16.107 1.00 24.12 H new ATOM 0 HG23 ILE A 30 -0.210 8.139 14.920 1.00 24.12 H new ATOM 0 HD11 ILE A 30 -4.180 7.286 13.836 1.00 34.15 H new ATOM 0 HD12 ILE A 30 -3.712 6.108 15.085 1.00 34.15 H new ATOM 0 HD13 ILE A 30 -3.143 7.791 15.192 1.00 34.15 H new ATOM 470 N LYS A 31 1.515 3.868 14.395 1.00 4.40 N ATOM 471 CA LYS A 31 2.626 3.149 14.990 1.00 72.23 C ATOM 472 C LYS A 31 3.936 3.622 14.386 1.00 31.21 C ATOM 473 O LYS A 31 4.980 3.605 15.036 1.00 15.50 O ATOM 474 CB LYS A 31 2.470 1.660 14.741 1.00 32.43 C ATOM 475 CG LYS A 31 1.236 1.057 15.389 1.00 61.43 C ATOM 476 CD LYS A 31 1.160 -0.439 15.154 1.00 73.23 C ATOM 477 CE LYS A 31 2.384 -1.154 15.707 1.00 55.40 C ATOM 478 NZ LYS A 31 2.554 -0.957 17.167 1.00 53.14 N ATOM 0 H LYS A 31 0.834 3.261 13.938 1.00 4.40 H new ATOM 0 HA LYS A 31 2.632 3.341 16.063 1.00 72.23 H new ATOM 0 HB2 LYS A 31 2.428 1.483 13.666 1.00 32.43 H new ATOM 0 HB3 LYS A 31 3.354 1.144 15.115 1.00 32.43 H new ATOM 0 HG2 LYS A 31 1.251 1.258 16.460 1.00 61.43 H new ATOM 0 HG3 LYS A 31 0.342 1.535 14.988 1.00 61.43 H new ATOM 0 HD2 LYS A 31 0.261 -0.837 15.625 1.00 73.23 H new ATOM 0 HD3 LYS A 31 1.074 -0.636 14.085 1.00 73.23 H new ATOM 0 HE2 LYS A 31 2.302 -2.220 15.496 1.00 55.40 H new ATOM 0 HE3 LYS A 31 3.274 -0.794 15.190 1.00 55.40 H new ATOM 0 HZ1 LYS A 31 3.319 -1.571 17.513 1.00 53.14 H new ATOM 0 HZ2 LYS A 31 2.795 0.037 17.358 1.00 53.14 H new ATOM 0 HZ3 LYS A 31 1.668 -1.198 17.655 1.00 53.14 H new ATOM 492 N ASP A 32 3.870 4.038 13.127 1.00 20.30 N ATOM 493 CA ASP A 32 5.021 4.591 12.441 1.00 14.11 C ATOM 494 C ASP A 32 5.275 6.010 12.915 1.00 72.03 C ATOM 495 O ASP A 32 6.416 6.399 13.157 1.00 43.32 O ATOM 496 CB ASP A 32 4.832 4.559 10.919 1.00 11.20 C ATOM 497 CG ASP A 32 4.683 3.158 10.390 1.00 0.30 C ATOM 498 OD1 ASP A 32 5.703 2.509 10.100 1.00 11.21 O ATOM 499 OD2 ASP A 32 3.553 2.675 10.270 1.00 74.03 O ATOM 0 H ASP A 32 3.023 4.000 12.561 1.00 20.30 H new ATOM 0 HA ASP A 32 5.888 3.975 12.680 1.00 14.11 H new ATOM 0 HB2 ASP A 32 3.950 5.141 10.653 1.00 11.20 H new ATOM 0 HB3 ASP A 32 5.686 5.037 10.439 1.00 11.20 H new ATOM 504 N GLY A 33 4.211 6.778 13.060 1.00 13.41 N ATOM 505 CA GLY A 33 4.344 8.128 13.563 1.00 21.10 C ATOM 506 C GLY A 33 3.272 9.052 13.058 1.00 74.13 C ATOM 507 O GLY A 33 2.693 9.813 13.832 1.00 71.10 O ATOM 0 H GLY A 33 3.257 6.493 12.839 1.00 13.41 H new ATOM 0 HA2 GLY A 33 4.315 8.108 14.652 1.00 21.10 H new ATOM 0 HA3 GLY A 33 5.319 8.522 13.277 1.00 21.10 H new ATOM 511 N CYS A 34 2.995 8.980 11.776 1.00 3.13 N ATOM 512 CA CYS A 34 2.005 9.844 11.155 1.00 31.34 C ATOM 513 C CYS A 34 0.604 9.510 11.681 1.00 2.33 C ATOM 514 O CYS A 34 0.276 8.346 11.894 1.00 62.10 O ATOM 515 CB CYS A 34 2.076 9.715 9.618 1.00 32.05 C ATOM 516 SG CYS A 34 3.737 10.096 8.913 1.00 34.34 S ATOM 0 H CYS A 34 3.444 8.327 11.134 1.00 3.13 H new ATOM 0 HA CYS A 34 2.221 10.880 11.415 1.00 31.34 H new ATOM 0 HB2 CYS A 34 1.796 8.700 9.335 1.00 32.05 H new ATOM 0 HB3 CYS A 34 1.341 10.385 9.172 1.00 32.05 H new ATOM 521 N ARG A 35 -0.212 10.538 11.889 1.00 54.14 N ATOM 522 CA ARG A 35 -1.559 10.384 12.447 1.00 61.42 C ATOM 523 C ARG A 35 -2.561 9.915 11.401 1.00 3.01 C ATOM 524 O ARG A 35 -3.762 9.803 11.670 1.00 13.34 O ATOM 525 CB ARG A 35 -2.048 11.690 13.074 1.00 13.43 C ATOM 526 CG ARG A 35 -1.210 12.195 14.236 1.00 13.23 C ATOM 527 CD ARG A 35 -1.099 11.158 15.344 1.00 41.04 C ATOM 528 NE ARG A 35 -2.414 10.681 15.807 1.00 13.03 N ATOM 529 CZ ARG A 35 -2.611 9.920 16.887 1.00 64.51 C ATOM 530 NH1 ARG A 35 -1.600 9.658 17.720 1.00 73.34 N ATOM 531 NH2 ARG A 35 -3.824 9.438 17.142 1.00 52.20 N ATOM 0 H ARG A 35 0.038 11.504 11.677 1.00 54.14 H new ATOM 0 HA ARG A 35 -1.489 9.619 13.220 1.00 61.42 H new ATOM 0 HB2 ARG A 35 -2.074 12.459 12.302 1.00 13.43 H new ATOM 0 HB3 ARG A 35 -3.073 11.549 13.418 1.00 13.43 H new ATOM 0 HG2 ARG A 35 -0.213 12.455 13.880 1.00 13.23 H new ATOM 0 HG3 ARG A 35 -1.654 13.107 14.635 1.00 13.23 H new ATOM 0 HD2 ARG A 35 -0.514 10.310 14.986 1.00 41.04 H new ATOM 0 HD3 ARG A 35 -0.555 11.587 16.186 1.00 41.04 H new ATOM 0 HE ARG A 35 -3.233 10.952 15.263 1.00 13.03 H new ATOM 0 HH11 ARG A 35 -0.673 10.040 17.533 1.00 73.34 H new ATOM 0 HH12 ARG A 35 -1.755 9.076 18.543 1.00 73.34 H new ATOM 0 HH21 ARG A 35 -4.599 9.650 16.514 1.00 52.20 H new ATOM 0 HH22 ARG A 35 -3.979 8.856 17.966 1.00 52.20 H new ATOM 545 N VAL A 36 -2.076 9.662 10.231 1.00 74.45 N ATOM 546 CA VAL A 36 -2.887 9.163 9.170 1.00 33.41 C ATOM 547 C VAL A 36 -2.436 7.751 8.776 1.00 15.01 C ATOM 548 O VAL A 36 -1.438 7.567 8.066 1.00 24.13 O ATOM 549 CB VAL A 36 -2.918 10.138 7.943 1.00 62.13 C ATOM 550 CG1 VAL A 36 -1.516 10.465 7.446 1.00 43.23 C ATOM 551 CG2 VAL A 36 -3.775 9.574 6.811 1.00 72.11 C ATOM 0 H VAL A 36 -1.096 9.797 9.982 1.00 74.45 H new ATOM 0 HA VAL A 36 -3.914 9.100 9.530 1.00 33.41 H new ATOM 0 HB VAL A 36 -3.372 11.068 8.284 1.00 62.13 H new ATOM 0 HG11 VAL A 36 -1.581 11.143 6.595 1.00 43.23 H new ATOM 0 HG12 VAL A 36 -0.948 10.940 8.246 1.00 43.23 H new ATOM 0 HG13 VAL A 36 -1.015 9.547 7.141 1.00 43.23 H new ATOM 0 HG21 VAL A 36 -3.777 10.272 5.974 1.00 72.11 H new ATOM 0 HG22 VAL A 36 -3.364 8.618 6.485 1.00 72.11 H new ATOM 0 HG23 VAL A 36 -4.796 9.429 7.165 1.00 72.11 H new ATOM 561 N PRO A 37 -3.117 6.730 9.288 1.00 40.21 N ATOM 562 CA PRO A 37 -2.802 5.375 8.938 1.00 40.31 C ATOM 563 C PRO A 37 -3.426 5.022 7.595 1.00 1.00 C ATOM 564 O PRO A 37 -4.633 5.220 7.387 1.00 44.10 O ATOM 565 CB PRO A 37 -3.426 4.553 10.073 1.00 63.22 C ATOM 566 CG PRO A 37 -4.541 5.397 10.610 1.00 52.03 C ATOM 567 CD PRO A 37 -4.234 6.828 10.248 1.00 24.32 C ATOM 0 HA PRO A 37 -1.733 5.192 8.833 1.00 40.31 H new ATOM 0 HB2 PRO A 37 -3.799 3.597 9.706 1.00 63.22 H new ATOM 0 HB3 PRO A 37 -2.692 4.333 10.848 1.00 63.22 H new ATOM 0 HG2 PRO A 37 -5.496 5.089 10.184 1.00 52.03 H new ATOM 0 HG3 PRO A 37 -4.623 5.283 11.691 1.00 52.03 H new ATOM 0 HD2 PRO A 37 -5.099 7.320 9.803 1.00 24.32 H new ATOM 0 HD3 PRO A 37 -3.954 7.409 11.126 1.00 24.32 H new ATOM 575 N ALA A 38 -2.624 4.495 6.710 1.00 52.24 N ATOM 576 CA ALA A 38 -3.045 4.134 5.385 1.00 3.51 C ATOM 577 C ALA A 38 -1.937 3.424 4.677 1.00 5.11 C ATOM 578 O ALA A 38 -0.785 3.489 5.089 1.00 31.13 O ATOM 579 CB ALA A 38 -3.509 5.348 4.586 1.00 5.02 C ATOM 0 H ALA A 38 -1.640 4.301 6.894 1.00 52.24 H new ATOM 0 HA ALA A 38 -3.900 3.464 5.473 1.00 3.51 H new ATOM 0 HB1 ALA A 38 -3.819 5.031 3.590 1.00 5.02 H new ATOM 0 HB2 ALA A 38 -4.350 5.819 5.095 1.00 5.02 H new ATOM 0 HB3 ALA A 38 -2.690 6.062 4.501 1.00 5.02 H new ATOM 585 N VAL A 39 -2.268 2.735 3.646 1.00 3.51 N ATOM 586 CA VAL A 39 -1.282 2.046 2.881 1.00 21.43 C ATOM 587 C VAL A 39 -1.101 2.744 1.549 1.00 24.21 C ATOM 588 O VAL A 39 -2.088 3.041 0.860 1.00 51.32 O ATOM 589 CB VAL A 39 -1.645 0.540 2.692 1.00 71.13 C ATOM 590 CG1 VAL A 39 -2.973 0.352 1.988 1.00 71.32 C ATOM 591 CG2 VAL A 39 -0.543 -0.208 1.976 1.00 75.22 C ATOM 0 H VAL A 39 -3.224 2.630 3.306 1.00 3.51 H new ATOM 0 HA VAL A 39 -0.338 2.070 3.425 1.00 21.43 H new ATOM 0 HB VAL A 39 -1.749 0.117 3.691 1.00 71.13 H new ATOM 0 HG11 VAL A 39 -3.180 -0.713 1.881 1.00 71.32 H new ATOM 0 HG12 VAL A 39 -3.765 0.819 2.574 1.00 71.32 H new ATOM 0 HG13 VAL A 39 -2.931 0.815 1.002 1.00 71.32 H new ATOM 0 HG21 VAL A 39 -0.828 -1.254 1.861 1.00 75.22 H new ATOM 0 HG22 VAL A 39 -0.382 0.235 0.993 1.00 75.22 H new ATOM 0 HG23 VAL A 39 0.377 -0.145 2.557 1.00 75.22 H new ATOM 601 N VAL A 40 0.132 3.062 1.202 1.00 12.15 N ATOM 602 CA VAL A 40 0.372 3.701 -0.045 1.00 54.05 C ATOM 603 C VAL A 40 0.512 2.609 -1.093 1.00 22.51 C ATOM 604 O VAL A 40 1.230 1.616 -0.886 1.00 23.45 O ATOM 605 CB VAL A 40 1.651 4.637 -0.036 1.00 63.33 C ATOM 606 CG1 VAL A 40 1.837 5.393 1.275 1.00 2.52 C ATOM 607 CG2 VAL A 40 2.935 3.973 -0.520 1.00 11.43 C ATOM 0 H VAL A 40 0.962 2.885 1.768 1.00 12.15 H new ATOM 0 HA VAL A 40 -0.465 4.363 -0.267 1.00 54.05 H new ATOM 0 HB VAL A 40 1.429 5.387 -0.795 1.00 63.33 H new ATOM 0 HG11 VAL A 40 2.730 6.014 1.213 1.00 2.52 H new ATOM 0 HG12 VAL A 40 0.968 6.025 1.457 1.00 2.52 H new ATOM 0 HG13 VAL A 40 1.946 4.681 2.093 1.00 2.52 H new ATOM 0 HG21 VAL A 40 3.754 4.691 -0.478 1.00 11.43 H new ATOM 0 HG22 VAL A 40 3.167 3.120 0.118 1.00 11.43 H new ATOM 0 HG23 VAL A 40 2.804 3.632 -1.547 1.00 11.43 H new ATOM 617 N PHE A 41 -0.202 2.734 -2.150 1.00 51.23 N ATOM 618 CA PHE A 41 -0.109 1.803 -3.221 1.00 33.33 C ATOM 619 C PHE A 41 0.651 2.376 -4.376 1.00 21.01 C ATOM 620 O PHE A 41 0.237 3.375 -4.960 1.00 11.25 O ATOM 621 CB PHE A 41 -1.491 1.320 -3.687 1.00 25.42 C ATOM 622 CG PHE A 41 -2.190 0.353 -2.760 1.00 53.15 C ATOM 623 CD1 PHE A 41 -1.482 -0.648 -2.103 1.00 70.21 C ATOM 624 CD2 PHE A 41 -3.554 0.431 -2.563 1.00 14.20 C ATOM 625 CE1 PHE A 41 -2.121 -1.543 -1.278 1.00 2.11 C ATOM 626 CE2 PHE A 41 -4.200 -0.467 -1.740 1.00 34.23 C ATOM 627 CZ PHE A 41 -3.479 -1.456 -1.096 1.00 41.40 C ATOM 0 H PHE A 41 -0.872 3.488 -2.301 1.00 51.23 H new ATOM 0 HA PHE A 41 0.436 0.941 -2.837 1.00 33.33 H new ATOM 0 HB2 PHE A 41 -2.132 2.190 -3.826 1.00 25.42 H new ATOM 0 HB3 PHE A 41 -1.381 0.846 -4.662 1.00 25.42 H new ATOM 0 HD1 PHE A 41 -0.414 -0.723 -2.243 1.00 70.21 H new ATOM 0 HD2 PHE A 41 -4.122 1.204 -3.059 1.00 14.20 H new ATOM 0 HE1 PHE A 41 -1.556 -2.313 -0.774 1.00 2.11 H new ATOM 0 HE2 PHE A 41 -5.268 -0.398 -1.598 1.00 34.23 H new ATOM 0 HZ PHE A 41 -3.984 -2.159 -0.450 1.00 41.40 H new ATOM 637 N THR A 42 1.772 1.770 -4.683 1.00 12.24 N ATOM 638 CA THR A 42 2.526 2.122 -5.858 1.00 21.44 C ATOM 639 C THR A 42 1.960 1.350 -7.036 1.00 61.24 C ATOM 640 O THR A 42 2.211 0.150 -7.185 1.00 25.14 O ATOM 641 CB THR A 42 4.032 1.794 -5.699 1.00 22.04 C ATOM 642 OG1 THR A 42 4.595 2.565 -4.624 1.00 21.44 O ATOM 643 CG2 THR A 42 4.805 2.052 -6.998 1.00 45.43 C ATOM 0 H THR A 42 2.185 1.022 -4.127 1.00 12.24 H new ATOM 0 HA THR A 42 2.442 3.197 -6.017 1.00 21.44 H new ATOM 0 HB THR A 42 4.120 0.733 -5.465 1.00 22.04 H new ATOM 0 HG1 THR A 42 5.546 2.350 -4.530 1.00 21.44 H new ATOM 0 HG21 THR A 42 5.858 1.811 -6.849 1.00 45.43 H new ATOM 0 HG22 THR A 42 4.399 1.427 -7.793 1.00 45.43 H new ATOM 0 HG23 THR A 42 4.709 3.101 -7.276 1.00 45.43 H new ATOM 651 N THR A 43 1.177 2.011 -7.833 1.00 64.32 N ATOM 652 CA THR A 43 0.541 1.384 -8.949 1.00 24.15 C ATOM 653 C THR A 43 1.544 1.120 -10.074 1.00 65.03 C ATOM 654 O THR A 43 2.676 1.622 -10.033 1.00 50.54 O ATOM 655 CB THR A 43 -0.635 2.237 -9.443 1.00 2.43 C ATOM 656 OG1 THR A 43 -0.180 3.564 -9.782 1.00 21.52 O ATOM 657 CG2 THR A 43 -1.705 2.329 -8.363 1.00 22.13 C ATOM 0 H THR A 43 0.961 3.002 -7.727 1.00 64.32 H new ATOM 0 HA THR A 43 0.149 0.420 -8.625 1.00 24.15 H new ATOM 0 HB THR A 43 -1.057 1.765 -10.330 1.00 2.43 H new ATOM 0 HG1 THR A 43 -0.830 3.990 -10.379 1.00 21.52 H new ATOM 0 HG21 THR A 43 -2.535 2.937 -8.724 1.00 22.13 H new ATOM 0 HG22 THR A 43 -2.065 1.329 -8.122 1.00 22.13 H new ATOM 0 HG23 THR A 43 -1.282 2.787 -7.469 1.00 22.13 H new ATOM 665 N LEU A 44 1.136 0.337 -11.069 1.00 25.20 N ATOM 666 CA LEU A 44 1.971 -0.003 -12.201 1.00 32.53 C ATOM 667 C LEU A 44 2.407 1.247 -12.957 1.00 33.23 C ATOM 668 O LEU A 44 3.479 1.279 -13.567 1.00 73.44 O ATOM 669 CB LEU A 44 1.212 -0.936 -13.133 1.00 1.44 C ATOM 670 CG LEU A 44 0.785 -2.289 -12.552 1.00 21.44 C ATOM 671 CD1 LEU A 44 0.022 -3.098 -13.585 1.00 23.31 C ATOM 672 CD2 LEU A 44 1.991 -3.071 -12.044 1.00 14.21 C ATOM 0 H LEU A 44 0.206 -0.080 -11.106 1.00 25.20 H new ATOM 0 HA LEU A 44 2.866 -0.504 -11.831 1.00 32.53 H new ATOM 0 HB2 LEU A 44 0.319 -0.417 -13.481 1.00 1.44 H new ATOM 0 HB3 LEU A 44 1.834 -1.122 -14.009 1.00 1.44 H new ATOM 0 HG LEU A 44 0.125 -2.099 -11.706 1.00 21.44 H new ATOM 0 HD11 LEU A 44 -0.272 -4.055 -13.153 1.00 23.31 H new ATOM 0 HD12 LEU A 44 -0.868 -2.549 -13.892 1.00 23.31 H new ATOM 0 HD13 LEU A 44 0.658 -3.272 -14.453 1.00 23.31 H new ATOM 0 HD21 LEU A 44 1.660 -4.027 -11.637 1.00 14.21 H new ATOM 0 HD22 LEU A 44 2.683 -3.247 -12.867 1.00 14.21 H new ATOM 0 HD23 LEU A 44 2.493 -2.499 -11.264 1.00 14.21 H new ATOM 684 N ARG A 45 1.573 2.263 -12.900 1.00 0.40 N ATOM 685 CA ARG A 45 1.840 3.544 -13.518 1.00 0.42 C ATOM 686 C ARG A 45 2.948 4.297 -12.758 1.00 61.41 C ATOM 687 O ARG A 45 3.541 5.235 -13.284 1.00 71.41 O ATOM 688 CB ARG A 45 0.538 4.366 -13.559 1.00 32.33 C ATOM 689 CG ARG A 45 0.605 5.744 -14.232 1.00 61.41 C ATOM 690 CD ARG A 45 1.030 5.680 -15.704 1.00 33.10 C ATOM 691 NE ARG A 45 2.449 5.343 -15.879 1.00 31.00 N ATOM 692 CZ ARG A 45 3.011 4.937 -17.022 1.00 4.24 C ATOM 693 NH1 ARG A 45 2.268 4.723 -18.102 1.00 63.11 N ATOM 694 NH2 ARG A 45 4.315 4.736 -17.074 1.00 51.22 N ATOM 0 H ARG A 45 0.676 2.222 -12.415 1.00 0.40 H new ATOM 0 HA ARG A 45 2.194 3.387 -14.537 1.00 0.42 H new ATOM 0 HB2 ARG A 45 -0.220 3.775 -14.073 1.00 32.33 H new ATOM 0 HB3 ARG A 45 0.193 4.506 -12.534 1.00 32.33 H new ATOM 0 HG2 ARG A 45 -0.372 6.222 -14.164 1.00 61.41 H new ATOM 0 HG3 ARG A 45 1.307 6.374 -13.685 1.00 61.41 H new ATOM 0 HD2 ARG A 45 0.420 4.939 -16.220 1.00 33.10 H new ATOM 0 HD3 ARG A 45 0.830 6.642 -16.176 1.00 33.10 H new ATOM 0 HE ARG A 45 3.055 5.425 -15.062 1.00 31.00 H new ATOM 0 HH11 ARG A 45 1.259 4.868 -18.064 1.00 63.11 H new ATOM 0 HH12 ARG A 45 2.706 4.413 -18.969 1.00 63.11 H new ATOM 0 HH21 ARG A 45 4.888 4.890 -16.245 1.00 51.22 H new ATOM 0 HH22 ARG A 45 4.749 4.426 -17.944 1.00 51.22 H new ATOM 708 N GLY A 46 3.227 3.864 -11.544 1.00 11.02 N ATOM 709 CA GLY A 46 4.259 4.486 -10.744 1.00 34.35 C ATOM 710 C GLY A 46 3.708 5.533 -9.815 1.00 15.32 C ATOM 711 O GLY A 46 4.451 6.354 -9.270 1.00 63.11 O ATOM 0 H GLY A 46 2.752 3.083 -11.091 1.00 11.02 H new ATOM 0 HA2 GLY A 46 4.774 3.722 -10.162 1.00 34.35 H new ATOM 0 HA3 GLY A 46 5.001 4.940 -11.401 1.00 34.35 H new ATOM 715 N ARG A 47 2.414 5.506 -9.624 1.00 41.13 N ATOM 716 CA ARG A 47 1.749 6.458 -8.763 1.00 33.23 C ATOM 717 C ARG A 47 1.582 5.895 -7.391 1.00 13.32 C ATOM 718 O ARG A 47 1.291 4.723 -7.236 1.00 13.42 O ATOM 719 CB ARG A 47 0.387 6.838 -9.327 1.00 31.22 C ATOM 720 CG ARG A 47 0.452 7.613 -10.619 1.00 23.31 C ATOM 721 CD ARG A 47 1.095 8.971 -10.421 1.00 73.20 C ATOM 722 NE ARG A 47 1.132 9.747 -11.658 1.00 73.30 N ATOM 723 CZ ARG A 47 1.394 11.057 -11.728 1.00 4.12 C ATOM 724 NH1 ARG A 47 1.641 11.758 -10.618 1.00 43.23 N ATOM 725 NH2 ARG A 47 1.395 11.668 -12.904 1.00 74.22 N ATOM 0 H ARG A 47 1.790 4.826 -10.059 1.00 41.13 H new ATOM 0 HA ARG A 47 2.370 7.352 -8.710 1.00 33.23 H new ATOM 0 HB2 ARG A 47 -0.194 5.930 -9.489 1.00 31.22 H new ATOM 0 HB3 ARG A 47 -0.149 7.431 -8.586 1.00 31.22 H new ATOM 0 HG2 ARG A 47 1.019 7.045 -11.357 1.00 23.31 H new ATOM 0 HG3 ARG A 47 -0.554 7.741 -11.019 1.00 23.31 H new ATOM 0 HD2 ARG A 47 0.543 9.526 -9.662 1.00 73.20 H new ATOM 0 HD3 ARG A 47 2.110 8.840 -10.045 1.00 73.20 H new ATOM 0 HE ARG A 47 0.945 9.255 -12.531 1.00 73.30 H new ATOM 0 HH11 ARG A 47 1.631 11.295 -9.709 1.00 43.23 H new ATOM 0 HH12 ARG A 47 1.840 12.757 -10.679 1.00 43.23 H new ATOM 0 HH21 ARG A 47 1.196 11.140 -13.753 1.00 74.22 H new ATOM 0 HH22 ARG A 47 1.594 12.667 -12.960 1.00 74.22 H new ATOM 739 N GLN A 48 1.781 6.723 -6.410 1.00 30.11 N ATOM 740 CA GLN A 48 1.592 6.319 -5.027 1.00 2.31 C ATOM 741 C GLN A 48 0.300 6.890 -4.509 1.00 64.13 C ATOM 742 O GLN A 48 0.170 8.100 -4.322 1.00 73.12 O ATOM 743 CB GLN A 48 2.778 6.715 -4.142 1.00 72.21 C ATOM 744 CG GLN A 48 4.061 5.998 -4.514 1.00 0.24 C ATOM 745 CD GLN A 48 5.248 6.361 -3.640 1.00 14.43 C ATOM 746 OE1 GLN A 48 5.109 6.703 -2.459 1.00 25.24 O ATOM 747 NE2 GLN A 48 6.422 6.270 -4.204 1.00 62.11 N ATOM 0 H GLN A 48 2.076 7.692 -6.531 1.00 30.11 H new ATOM 0 HA GLN A 48 1.538 5.231 -4.992 1.00 2.31 H new ATOM 0 HB2 GLN A 48 2.935 7.791 -4.215 1.00 72.21 H new ATOM 0 HB3 GLN A 48 2.536 6.498 -3.102 1.00 72.21 H new ATOM 0 HG2 GLN A 48 3.894 4.922 -4.454 1.00 0.24 H new ATOM 0 HG3 GLN A 48 4.304 6.225 -5.552 1.00 0.24 H new ATOM 0 HE21 GLN A 48 6.498 5.985 -5.180 1.00 62.11 H new ATOM 0 HE22 GLN A 48 7.263 6.484 -3.668 1.00 62.11 H new ATOM 756 N LEU A 49 -0.651 6.033 -4.299 1.00 63.24 N ATOM 757 CA LEU A 49 -1.965 6.446 -3.865 1.00 5.01 C ATOM 758 C LEU A 49 -2.375 5.625 -2.678 1.00 30.51 C ATOM 759 O LEU A 49 -2.273 4.410 -2.705 1.00 24.01 O ATOM 760 CB LEU A 49 -2.979 6.267 -5.002 1.00 73.24 C ATOM 761 CG LEU A 49 -4.423 6.723 -4.704 1.00 10.15 C ATOM 762 CD1 LEU A 49 -4.462 8.198 -4.320 1.00 1.23 C ATOM 763 CD2 LEU A 49 -5.313 6.478 -5.905 1.00 1.14 C ATOM 0 H LEU A 49 -0.546 5.026 -4.421 1.00 63.24 H new ATOM 0 HA LEU A 49 -1.938 7.500 -3.587 1.00 5.01 H new ATOM 0 HB2 LEU A 49 -2.619 6.816 -5.872 1.00 73.24 H new ATOM 0 HB3 LEU A 49 -3.002 5.213 -5.278 1.00 73.24 H new ATOM 0 HG LEU A 49 -4.793 6.138 -3.862 1.00 10.15 H new ATOM 0 HD11 LEU A 49 -5.491 8.494 -4.115 1.00 1.23 H new ATOM 0 HD12 LEU A 49 -3.854 8.358 -3.429 1.00 1.23 H new ATOM 0 HD13 LEU A 49 -4.069 8.798 -5.140 1.00 1.23 H new ATOM 0 HD21 LEU A 49 -6.328 6.805 -5.679 1.00 1.14 H new ATOM 0 HD22 LEU A 49 -4.933 7.038 -6.759 1.00 1.14 H new ATOM 0 HD23 LEU A 49 -5.319 5.414 -6.142 1.00 1.14 H new ATOM 775 N CYS A 50 -2.811 6.269 -1.640 1.00 71.35 N ATOM 776 CA CYS A 50 -3.182 5.574 -0.454 1.00 2.31 C ATOM 777 C CYS A 50 -4.602 5.046 -0.477 1.00 64.43 C ATOM 778 O CYS A 50 -5.503 5.647 -1.083 1.00 45.11 O ATOM 779 CB CYS A 50 -2.943 6.463 0.717 1.00 34.20 C ATOM 780 SG CYS A 50 -1.198 6.864 0.910 1.00 24.20 S ATOM 0 H CYS A 50 -2.918 7.282 -1.594 1.00 71.35 H new ATOM 0 HA CYS A 50 -2.558 4.684 -0.379 1.00 2.31 H new ATOM 0 HB2 CYS A 50 -3.516 7.383 0.598 1.00 34.20 H new ATOM 0 HB3 CYS A 50 -3.306 5.977 1.622 1.00 34.20 H new ATOM 785 N ALA A 51 -4.790 3.917 0.179 1.00 52.00 N ATOM 786 CA ALA A 51 -6.077 3.280 0.296 1.00 2.12 C ATOM 787 C ALA A 51 -6.404 3.022 1.761 1.00 63.24 C ATOM 788 O ALA A 51 -5.484 3.016 2.595 1.00 33.21 O ATOM 789 CB ALA A 51 -6.100 2.008 -0.519 1.00 64.33 C ATOM 0 H ALA A 51 -4.039 3.413 0.651 1.00 52.00 H new ATOM 0 HA ALA A 51 -6.848 3.941 -0.100 1.00 2.12 H new ATOM 0 HB1 ALA A 51 -7.077 1.533 -0.425 1.00 64.33 H new ATOM 0 HB2 ALA A 51 -5.911 2.243 -1.566 1.00 64.33 H new ATOM 0 HB3 ALA A 51 -5.329 1.329 -0.155 1.00 64.33 H new ATOM 795 N PRO A 52 -7.708 2.807 2.111 1.00 31.15 N ATOM 796 CA PRO A 52 -8.125 2.638 3.508 1.00 1.35 C ATOM 797 C PRO A 52 -7.675 1.277 4.084 1.00 51.14 C ATOM 798 O PRO A 52 -8.226 0.238 3.749 1.00 32.32 O ATOM 799 CB PRO A 52 -9.650 2.739 3.431 1.00 75.52 C ATOM 800 CG PRO A 52 -9.991 2.239 2.067 1.00 51.31 C ATOM 801 CD PRO A 52 -8.873 2.673 1.178 1.00 63.12 C ATOM 0 HA PRO A 52 -7.680 3.378 4.173 1.00 1.35 H new ATOM 0 HB2 PRO A 52 -10.127 2.137 4.205 1.00 75.52 H new ATOM 0 HB3 PRO A 52 -9.987 3.766 3.573 1.00 75.52 H new ATOM 0 HG2 PRO A 52 -10.093 1.154 2.064 1.00 51.31 H new ATOM 0 HG3 PRO A 52 -10.942 2.650 1.727 1.00 51.31 H new ATOM 0 HD2 PRO A 52 -8.677 1.940 0.395 1.00 63.12 H new ATOM 0 HD3 PRO A 52 -9.099 3.617 0.682 1.00 63.12 H new ATOM 809 N PRO A 53 -6.682 1.286 4.984 1.00 23.24 N ATOM 810 CA PRO A 53 -6.030 0.060 5.474 1.00 1.45 C ATOM 811 C PRO A 53 -6.938 -0.804 6.333 1.00 0.40 C ATOM 812 O PRO A 53 -6.812 -2.027 6.354 1.00 5.12 O ATOM 813 CB PRO A 53 -4.867 0.600 6.310 1.00 62.32 C ATOM 814 CG PRO A 53 -5.346 1.923 6.777 1.00 3.04 C ATOM 815 CD PRO A 53 -6.135 2.490 5.628 1.00 64.45 C ATOM 0 HA PRO A 53 -5.734 -0.591 4.652 1.00 1.45 H new ATOM 0 HB2 PRO A 53 -4.637 -0.059 7.147 1.00 62.32 H new ATOM 0 HB3 PRO A 53 -3.957 0.691 5.717 1.00 62.32 H new ATOM 0 HG2 PRO A 53 -5.966 1.824 7.668 1.00 3.04 H new ATOM 0 HG3 PRO A 53 -4.511 2.573 7.039 1.00 3.04 H new ATOM 0 HD2 PRO A 53 -6.924 3.160 5.970 1.00 64.45 H new ATOM 0 HD3 PRO A 53 -5.504 3.062 4.947 1.00 64.45 H new ATOM 823 N ASP A 54 -7.848 -0.175 7.023 1.00 62.15 N ATOM 824 CA ASP A 54 -8.746 -0.881 7.906 1.00 65.30 C ATOM 825 C ASP A 54 -9.870 -1.559 7.130 1.00 22.11 C ATOM 826 O ASP A 54 -10.396 -2.595 7.562 1.00 3.23 O ATOM 827 CB ASP A 54 -9.281 0.062 8.998 1.00 31.41 C ATOM 828 CG ASP A 54 -10.358 -0.552 9.871 1.00 72.53 C ATOM 829 OD1 ASP A 54 -10.029 -1.325 10.799 1.00 62.12 O ATOM 830 OD2 ASP A 54 -11.562 -0.261 9.642 1.00 31.34 O ATOM 0 H ASP A 54 -7.991 0.834 6.993 1.00 62.15 H new ATOM 0 HA ASP A 54 -8.187 -1.675 8.402 1.00 65.30 H new ATOM 0 HB2 ASP A 54 -8.451 0.376 9.630 1.00 31.41 H new ATOM 0 HB3 ASP A 54 -9.679 0.960 8.525 1.00 31.41 H new ATOM 835 N GLN A 55 -10.195 -1.005 5.968 1.00 55.40 N ATOM 836 CA GLN A 55 -11.270 -1.527 5.134 1.00 11.14 C ATOM 837 C GLN A 55 -10.948 -2.917 4.581 1.00 42.13 C ATOM 838 O GLN A 55 -9.823 -3.173 4.136 1.00 51.25 O ATOM 839 CB GLN A 55 -11.624 -0.561 4.007 1.00 64.41 C ATOM 840 CG GLN A 55 -12.238 0.742 4.487 1.00 13.54 C ATOM 841 CD GLN A 55 -13.558 0.546 5.193 1.00 11.54 C ATOM 842 OE1 GLN A 55 -13.612 0.364 6.408 1.00 0.43 O ATOM 843 NE2 GLN A 55 -14.621 0.589 4.453 1.00 70.42 N ATOM 0 H GLN A 55 -9.725 -0.187 5.580 1.00 55.40 H new ATOM 0 HA GLN A 55 -12.144 -1.628 5.778 1.00 11.14 H new ATOM 0 HB2 GLN A 55 -10.723 -0.338 3.435 1.00 64.41 H new ATOM 0 HB3 GLN A 55 -12.320 -1.051 3.326 1.00 64.41 H new ATOM 0 HG2 GLN A 55 -11.541 1.239 5.162 1.00 13.54 H new ATOM 0 HG3 GLN A 55 -12.383 1.405 3.634 1.00 13.54 H new ATOM 0 HE21 GLN A 55 -14.537 0.742 3.448 1.00 70.42 H new ATOM 0 HE22 GLN A 55 -15.542 0.470 4.876 1.00 70.42 H new ATOM 852 N PRO A 56 -11.951 -3.816 4.585 1.00 12.53 N ATOM 853 CA PRO A 56 -11.797 -5.225 4.180 1.00 23.33 C ATOM 854 C PRO A 56 -11.180 -5.428 2.797 1.00 33.32 C ATOM 855 O PRO A 56 -10.367 -6.338 2.609 1.00 12.05 O ATOM 856 CB PRO A 56 -13.230 -5.753 4.191 1.00 23.35 C ATOM 857 CG PRO A 56 -13.931 -4.896 5.172 1.00 3.45 C ATOM 858 CD PRO A 56 -13.347 -3.535 5.004 1.00 34.32 C ATOM 0 HA PRO A 56 -11.109 -5.739 4.851 1.00 23.33 H new ATOM 0 HB2 PRO A 56 -13.687 -5.682 3.204 1.00 23.35 H new ATOM 0 HB3 PRO A 56 -13.265 -6.802 4.484 1.00 23.35 H new ATOM 0 HG2 PRO A 56 -15.005 -4.887 4.988 1.00 3.45 H new ATOM 0 HG3 PRO A 56 -13.785 -5.263 6.188 1.00 3.45 H new ATOM 0 HD2 PRO A 56 -13.884 -2.956 4.253 1.00 34.32 H new ATOM 0 HD3 PRO A 56 -13.382 -2.964 5.932 1.00 34.32 H new ATOM 866 N TRP A 57 -11.539 -4.584 1.836 1.00 74.13 N ATOM 867 CA TRP A 57 -11.070 -4.778 0.467 1.00 43.04 C ATOM 868 C TRP A 57 -9.539 -4.616 0.376 1.00 62.55 C ATOM 869 O TRP A 57 -8.877 -5.270 -0.441 1.00 54.34 O ATOM 870 CB TRP A 57 -11.805 -3.850 -0.549 1.00 44.23 C ATOM 871 CG TRP A 57 -11.374 -2.404 -0.544 1.00 40.22 C ATOM 872 CD1 TRP A 57 -11.841 -1.377 0.237 1.00 13.32 C ATOM 873 CD2 TRP A 57 -10.382 -1.834 -1.399 1.00 24.15 C ATOM 874 NE1 TRP A 57 -11.180 -0.214 -0.083 1.00 63.52 N ATOM 875 CE2 TRP A 57 -10.280 -0.478 -1.084 1.00 54.43 C ATOM 876 CE3 TRP A 57 -9.563 -2.355 -2.402 1.00 52.52 C ATOM 877 CZ2 TRP A 57 -9.386 0.363 -1.735 1.00 53.41 C ATOM 878 CZ3 TRP A 57 -8.686 -1.515 -3.041 1.00 41.22 C ATOM 879 CH2 TRP A 57 -8.604 -0.173 -2.702 1.00 21.21 C ATOM 0 H TRP A 57 -12.142 -3.773 1.974 1.00 74.13 H new ATOM 0 HA TRP A 57 -11.316 -5.802 0.187 1.00 43.04 H new ATOM 0 HB2 TRP A 57 -11.657 -4.251 -1.552 1.00 44.23 H new ATOM 0 HB3 TRP A 57 -12.875 -3.892 -0.343 1.00 44.23 H new ATOM 0 HD1 TRP A 57 -12.611 -1.468 0.989 1.00 13.32 H new ATOM 0 HE1 TRP A 57 -11.334 0.695 0.353 1.00 63.52 H new ATOM 0 HE3 TRP A 57 -9.618 -3.400 -2.670 1.00 52.52 H new ATOM 0 HZ2 TRP A 57 -9.317 1.410 -1.478 1.00 53.41 H new ATOM 0 HZ3 TRP A 57 -8.049 -1.906 -3.821 1.00 41.22 H new ATOM 0 HH2 TRP A 57 -7.900 0.460 -3.222 1.00 21.21 H new ATOM 890 N VAL A 58 -8.986 -3.783 1.251 1.00 31.05 N ATOM 891 CA VAL A 58 -7.567 -3.526 1.269 1.00 70.31 C ATOM 892 C VAL A 58 -6.812 -4.649 1.987 1.00 54.11 C ATOM 893 O VAL A 58 -5.679 -4.971 1.632 1.00 14.11 O ATOM 894 CB VAL A 58 -7.232 -2.123 1.887 1.00 25.01 C ATOM 895 CG1 VAL A 58 -5.747 -1.922 2.041 1.00 52.24 C ATOM 896 CG2 VAL A 58 -7.775 -1.017 1.005 1.00 22.53 C ATOM 0 H VAL A 58 -9.513 -3.274 1.960 1.00 31.05 H new ATOM 0 HA VAL A 58 -7.229 -3.505 0.233 1.00 70.31 H new ATOM 0 HB VAL A 58 -7.698 -2.088 2.872 1.00 25.01 H new ATOM 0 HG11 VAL A 58 -5.556 -0.939 2.472 1.00 52.24 H new ATOM 0 HG12 VAL A 58 -5.342 -2.692 2.698 1.00 52.24 H new ATOM 0 HG13 VAL A 58 -5.267 -1.990 1.064 1.00 52.24 H new ATOM 0 HG21 VAL A 58 -7.535 -0.049 1.446 1.00 22.53 H new ATOM 0 HG22 VAL A 58 -7.324 -1.086 0.015 1.00 22.53 H new ATOM 0 HG23 VAL A 58 -8.857 -1.118 0.919 1.00 22.53 H new ATOM 906 N GLU A 59 -7.465 -5.279 2.952 1.00 60.30 N ATOM 907 CA GLU A 59 -6.839 -6.347 3.735 1.00 52.15 C ATOM 908 C GLU A 59 -6.333 -7.468 2.817 1.00 41.53 C ATOM 909 O GLU A 59 -5.172 -7.871 2.899 1.00 50.21 O ATOM 910 CB GLU A 59 -7.825 -6.940 4.751 1.00 43.35 C ATOM 911 CG GLU A 59 -8.462 -5.932 5.692 1.00 40.12 C ATOM 912 CD GLU A 59 -9.387 -6.591 6.695 1.00 74.10 C ATOM 913 OE1 GLU A 59 -10.438 -7.118 6.303 1.00 74.53 O ATOM 914 OE2 GLU A 59 -9.050 -6.616 7.905 1.00 4.53 O ATOM 0 H GLU A 59 -8.429 -5.073 3.216 1.00 60.30 H new ATOM 0 HA GLU A 59 -5.998 -5.906 4.270 1.00 52.15 H new ATOM 0 HB2 GLU A 59 -8.616 -7.457 4.208 1.00 43.35 H new ATOM 0 HB3 GLU A 59 -7.303 -7.690 5.345 1.00 43.35 H new ATOM 0 HG2 GLU A 59 -7.680 -5.389 6.223 1.00 40.12 H new ATOM 0 HG3 GLU A 59 -9.022 -5.199 5.111 1.00 40.12 H new ATOM 921 N ARG A 60 -7.203 -7.930 1.918 1.00 1.35 N ATOM 922 CA ARG A 60 -6.870 -9.044 1.015 1.00 33.35 C ATOM 923 C ARG A 60 -5.694 -8.715 0.104 1.00 64.44 C ATOM 924 O ARG A 60 -4.771 -9.520 -0.051 1.00 5.21 O ATOM 925 CB ARG A 60 -8.077 -9.514 0.157 1.00 11.50 C ATOM 926 CG ARG A 60 -9.229 -10.208 0.908 1.00 11.41 C ATOM 927 CD ARG A 60 -9.970 -9.271 1.839 1.00 24.30 C ATOM 928 NE ARG A 60 -11.101 -9.918 2.496 1.00 11.51 N ATOM 929 CZ ARG A 60 -12.344 -9.421 2.536 1.00 73.31 C ATOM 930 NH1 ARG A 60 -12.651 -8.318 1.847 1.00 72.30 N ATOM 931 NH2 ARG A 60 -13.286 -10.044 3.233 1.00 3.31 N ATOM 0 H ARG A 60 -8.143 -7.554 1.792 1.00 1.35 H new ATOM 0 HA ARG A 60 -6.587 -9.865 1.673 1.00 33.35 H new ATOM 0 HB2 ARG A 60 -8.483 -8.647 -0.363 1.00 11.50 H new ATOM 0 HB3 ARG A 60 -7.706 -10.199 -0.606 1.00 11.50 H new ATOM 0 HG2 ARG A 60 -9.930 -10.624 0.184 1.00 11.41 H new ATOM 0 HG3 ARG A 60 -8.831 -11.044 1.483 1.00 11.41 H new ATOM 0 HD2 ARG A 60 -9.281 -8.895 2.595 1.00 24.30 H new ATOM 0 HD3 ARG A 60 -10.326 -8.409 1.275 1.00 24.30 H new ATOM 0 HE ARG A 60 -10.933 -10.812 2.957 1.00 11.51 H new ATOM 0 HH11 ARG A 60 -11.937 -7.851 1.288 1.00 72.30 H new ATOM 0 HH12 ARG A 60 -13.599 -7.943 1.880 1.00 72.30 H new ATOM 0 HH21 ARG A 60 -13.063 -10.902 3.738 1.00 3.31 H new ATOM 0 HH22 ARG A 60 -14.233 -9.665 3.263 1.00 3.31 H new ATOM 945 N ILE A 61 -5.712 -7.534 -0.477 1.00 62.24 N ATOM 946 CA ILE A 61 -4.666 -7.125 -1.412 1.00 33.45 C ATOM 947 C ILE A 61 -3.314 -6.896 -0.738 1.00 1.11 C ATOM 948 O ILE A 61 -2.265 -7.165 -1.333 1.00 32.32 O ATOM 949 CB ILE A 61 -5.083 -5.927 -2.272 1.00 34.44 C ATOM 950 CG1 ILE A 61 -5.601 -4.787 -1.395 1.00 42.13 C ATOM 951 CG2 ILE A 61 -6.125 -6.370 -3.297 1.00 14.31 C ATOM 952 CD1 ILE A 61 -6.025 -3.553 -2.143 1.00 70.44 C ATOM 0 H ILE A 61 -6.438 -6.834 -0.323 1.00 62.24 H new ATOM 0 HA ILE A 61 -4.532 -7.971 -2.087 1.00 33.45 H new ATOM 0 HB ILE A 61 -4.214 -5.549 -2.810 1.00 34.44 H new ATOM 0 HG12 ILE A 61 -6.449 -5.151 -0.815 1.00 42.13 H new ATOM 0 HG13 ILE A 61 -4.822 -4.513 -0.684 1.00 42.13 H new ATOM 0 HG21 ILE A 61 -6.420 -5.517 -3.908 1.00 14.31 H new ATOM 0 HG22 ILE A 61 -5.700 -7.144 -3.936 1.00 14.31 H new ATOM 0 HG23 ILE A 61 -6.999 -6.766 -2.780 1.00 14.31 H new ATOM 0 HD11 ILE A 61 -6.377 -2.802 -1.436 1.00 70.44 H new ATOM 0 HD12 ILE A 61 -5.177 -3.157 -2.701 1.00 70.44 H new ATOM 0 HD13 ILE A 61 -6.829 -3.805 -2.835 1.00 70.44 H new ATOM 964 N ILE A 62 -3.335 -6.411 0.497 1.00 72.21 N ATOM 965 CA ILE A 62 -2.101 -6.276 1.280 1.00 13.40 C ATOM 966 C ILE A 62 -1.479 -7.649 1.484 1.00 33.22 C ATOM 967 O ILE A 62 -0.281 -7.840 1.264 1.00 11.42 O ATOM 968 CB ILE A 62 -2.342 -5.618 2.672 1.00 43.45 C ATOM 969 CG1 ILE A 62 -2.872 -4.200 2.510 1.00 62.40 C ATOM 970 CG2 ILE A 62 -1.061 -5.616 3.511 1.00 14.21 C ATOM 971 CD1 ILE A 62 -3.128 -3.493 3.815 1.00 62.50 C ATOM 0 H ILE A 62 -4.180 -6.106 0.979 1.00 72.21 H new ATOM 0 HA ILE A 62 -1.433 -5.624 0.717 1.00 13.40 H new ATOM 0 HB ILE A 62 -3.090 -6.212 3.197 1.00 43.45 H new ATOM 0 HG12 ILE A 62 -2.157 -3.619 1.927 1.00 62.40 H new ATOM 0 HG13 ILE A 62 -3.799 -4.232 1.937 1.00 62.40 H new ATOM 0 HG21 ILE A 62 -1.259 -5.151 4.477 1.00 14.21 H new ATOM 0 HG22 ILE A 62 -0.725 -6.641 3.664 1.00 14.21 H new ATOM 0 HG23 ILE A 62 -0.286 -5.054 2.990 1.00 14.21 H new ATOM 0 HD11 ILE A 62 -3.504 -2.489 3.617 1.00 62.50 H new ATOM 0 HD12 ILE A 62 -3.867 -4.050 4.392 1.00 62.50 H new ATOM 0 HD13 ILE A 62 -2.199 -3.428 4.382 1.00 62.50 H new ATOM 983 N GLN A 63 -2.313 -8.610 1.877 1.00 23.22 N ATOM 984 CA GLN A 63 -1.873 -9.981 2.091 1.00 31.53 C ATOM 985 C GLN A 63 -1.308 -10.537 0.801 1.00 33.24 C ATOM 986 O GLN A 63 -0.285 -11.202 0.801 1.00 43.42 O ATOM 987 CB GLN A 63 -3.027 -10.880 2.554 1.00 11.12 C ATOM 988 CG GLN A 63 -3.727 -10.450 3.838 1.00 31.13 C ATOM 989 CD GLN A 63 -2.784 -10.291 5.010 1.00 43.11 C ATOM 990 OE1 GLN A 63 -2.266 -9.200 5.261 1.00 1.33 O ATOM 991 NE2 GLN A 63 -2.540 -11.360 5.714 1.00 13.45 N ATOM 0 H GLN A 63 -3.306 -8.459 2.054 1.00 23.22 H new ATOM 0 HA GLN A 63 -1.111 -9.968 2.871 1.00 31.53 H new ATOM 0 HB2 GLN A 63 -3.768 -10.928 1.756 1.00 11.12 H new ATOM 0 HB3 GLN A 63 -2.643 -11.891 2.693 1.00 11.12 H new ATOM 0 HG2 GLN A 63 -4.242 -9.505 3.664 1.00 31.13 H new ATOM 0 HG3 GLN A 63 -4.490 -11.186 4.092 1.00 31.13 H new ATOM 0 HE21 GLN A 63 -2.990 -12.243 5.473 1.00 13.45 H new ATOM 0 HE22 GLN A 63 -1.899 -11.314 6.506 1.00 13.45 H new ATOM 1000 N ARG A 64 -1.982 -10.218 -0.295 1.00 3.44 N ATOM 1001 CA ARG A 64 -1.597 -10.659 -1.626 1.00 73.34 C ATOM 1002 C ARG A 64 -0.170 -10.186 -1.933 1.00 42.22 C ATOM 1003 O ARG A 64 0.682 -10.993 -2.304 1.00 20.43 O ATOM 1004 CB ARG A 64 -2.641 -10.145 -2.662 1.00 20.33 C ATOM 1005 CG ARG A 64 -2.544 -10.703 -4.092 1.00 13.23 C ATOM 1006 CD ARG A 64 -1.344 -10.191 -4.865 1.00 14.12 C ATOM 1007 NE ARG A 64 -1.288 -10.758 -6.213 1.00 71.22 N ATOM 1008 CZ ARG A 64 -0.626 -10.226 -7.236 1.00 72.52 C ATOM 1009 NH1 ARG A 64 -0.035 -9.045 -7.111 1.00 73.44 N ATOM 1010 NH2 ARG A 64 -0.592 -10.861 -8.402 1.00 1.32 N ATOM 0 H ARG A 64 -2.821 -9.639 -0.284 1.00 3.44 H new ATOM 0 HA ARG A 64 -1.591 -11.747 -1.684 1.00 73.34 H new ATOM 0 HB2 ARG A 64 -3.636 -10.369 -2.278 1.00 20.33 H new ATOM 0 HB3 ARG A 64 -2.557 -9.060 -2.716 1.00 20.33 H new ATOM 0 HG2 ARG A 64 -2.498 -11.791 -4.046 1.00 13.23 H new ATOM 0 HG3 ARG A 64 -3.453 -10.445 -4.636 1.00 13.23 H new ATOM 0 HD2 ARG A 64 -1.389 -9.104 -4.929 1.00 14.12 H new ATOM 0 HD3 ARG A 64 -0.430 -10.441 -4.326 1.00 14.12 H new ATOM 0 HE ARG A 64 -1.795 -11.627 -6.380 1.00 71.22 H new ATOM 0 HH11 ARG A 64 -0.087 -8.540 -6.226 1.00 73.44 H new ATOM 0 HH12 ARG A 64 0.471 -8.642 -7.899 1.00 73.44 H new ATOM 0 HH21 ARG A 64 -1.073 -11.754 -8.511 1.00 1.32 H new ATOM 0 HH22 ARG A 64 -0.085 -10.456 -9.189 1.00 1.32 H new ATOM 1024 N LEU A 65 0.096 -8.896 -1.749 1.00 14.13 N ATOM 1025 CA LEU A 65 1.437 -8.384 -1.965 1.00 24.05 C ATOM 1026 C LEU A 65 2.439 -8.907 -0.942 1.00 44.33 C ATOM 1027 O LEU A 65 3.622 -9.042 -1.247 1.00 2.41 O ATOM 1028 CB LEU A 65 1.473 -6.867 -2.063 1.00 32.30 C ATOM 1029 CG LEU A 65 0.871 -6.256 -3.331 1.00 1.11 C ATOM 1030 CD1 LEU A 65 0.918 -4.749 -3.252 1.00 73.02 C ATOM 1031 CD2 LEU A 65 1.632 -6.734 -4.564 1.00 64.53 C ATOM 0 H LEU A 65 -0.589 -8.200 -1.456 1.00 14.13 H new ATOM 0 HA LEU A 65 1.749 -8.772 -2.935 1.00 24.05 H new ATOM 0 HB2 LEU A 65 0.947 -6.456 -1.202 1.00 32.30 H new ATOM 0 HB3 LEU A 65 2.511 -6.544 -1.987 1.00 32.30 H new ATOM 0 HG LEU A 65 -0.167 -6.577 -3.413 1.00 1.11 H new ATOM 0 HD11 LEU A 65 0.488 -4.324 -4.159 1.00 73.02 H new ATOM 0 HD12 LEU A 65 0.347 -4.412 -2.387 1.00 73.02 H new ATOM 0 HD13 LEU A 65 1.953 -4.422 -3.154 1.00 73.02 H new ATOM 0 HD21 LEU A 65 1.192 -6.291 -5.457 1.00 64.53 H new ATOM 0 HD22 LEU A 65 2.677 -6.433 -4.486 1.00 64.53 H new ATOM 0 HD23 LEU A 65 1.572 -7.820 -4.630 1.00 64.53 H new ATOM 1043 N GLN A 66 1.984 -9.216 0.263 1.00 74.32 N ATOM 1044 CA GLN A 66 2.890 -9.806 1.239 1.00 31.31 C ATOM 1045 C GLN A 66 3.280 -11.212 0.829 1.00 31.24 C ATOM 1046 O GLN A 66 4.399 -11.648 1.088 1.00 62.44 O ATOM 1047 CB GLN A 66 2.341 -9.783 2.663 1.00 24.25 C ATOM 1048 CG GLN A 66 2.153 -8.392 3.229 1.00 11.21 C ATOM 1049 CD GLN A 66 1.685 -8.408 4.667 1.00 4.11 C ATOM 1050 OE1 GLN A 66 0.398 -8.423 4.862 1.00 75.43 O flip ATOM 1051 NE2 GLN A 66 2.492 -8.409 5.601 1.00 22.20 N flip ATOM 0 H GLN A 66 1.026 -9.075 0.583 1.00 74.32 H new ATOM 0 HA GLN A 66 3.783 -9.181 1.248 1.00 31.31 H new ATOM 0 HB2 GLN A 66 1.383 -10.303 2.680 1.00 24.25 H new ATOM 0 HB3 GLN A 66 3.018 -10.339 3.311 1.00 24.25 H new ATOM 0 HG2 GLN A 66 3.094 -7.847 3.163 1.00 11.21 H new ATOM 0 HG3 GLN A 66 1.428 -7.851 2.621 1.00 11.21 H new ATOM 0 HE21 GLN A 66 3.494 -8.397 5.409 1.00 22.20 H new ATOM 0 HE22 GLN A 66 2.157 -8.422 6.564 1.00 22.20 H new ATOM 1060 N ARG A 67 2.372 -11.906 0.172 1.00 22.42 N ATOM 1061 CA ARG A 67 2.646 -13.246 -0.309 1.00 54.44 C ATOM 1062 C ARG A 67 3.584 -13.209 -1.500 1.00 3.21 C ATOM 1063 O ARG A 67 4.480 -14.039 -1.607 1.00 22.25 O ATOM 1064 CB ARG A 67 1.360 -14.012 -0.639 1.00 13.34 C ATOM 1065 CG ARG A 67 0.440 -14.216 0.558 1.00 4.42 C ATOM 1066 CD ARG A 67 1.147 -14.960 1.680 1.00 15.44 C ATOM 1067 NE ARG A 67 0.289 -15.156 2.854 1.00 4.15 N ATOM 1068 CZ ARG A 67 0.742 -15.291 4.111 1.00 61.52 C ATOM 1069 NH1 ARG A 67 2.049 -15.271 4.357 1.00 14.24 N ATOM 1070 NH2 ARG A 67 -0.105 -15.456 5.110 1.00 40.22 N ATOM 0 H ARG A 67 1.435 -11.563 -0.042 1.00 22.42 H new ATOM 0 HA ARG A 67 3.140 -13.787 0.498 1.00 54.44 H new ATOM 0 HB2 ARG A 67 0.817 -13.473 -1.415 1.00 13.34 H new ATOM 0 HB3 ARG A 67 1.624 -14.985 -1.052 1.00 13.34 H new ATOM 0 HG2 ARG A 67 0.094 -13.249 0.922 1.00 4.42 H new ATOM 0 HG3 ARG A 67 -0.443 -14.775 0.249 1.00 4.42 H new ATOM 0 HD2 ARG A 67 1.482 -15.930 1.313 1.00 15.44 H new ATOM 0 HD3 ARG A 67 2.038 -14.405 1.974 1.00 15.44 H new ATOM 0 HE ARG A 67 -0.719 -15.192 2.705 1.00 4.15 H new ATOM 0 HH11 ARG A 67 2.711 -15.153 3.590 1.00 14.24 H new ATOM 0 HH12 ARG A 67 2.390 -15.374 5.313 1.00 14.24 H new ATOM 0 HH21 ARG A 67 -1.108 -15.481 4.929 1.00 40.22 H new ATOM 0 HH22 ARG A 67 0.244 -15.558 6.063 1.00 40.22 H new