USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 350 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 25 TYR OH : rot 180:sc= -1.23 USER MOD Set 1.2: A 29 THR OG1 : rot 120:sc= 1.07 USER MOD Set 1.3: A 31 THR OG1 : rot 104:sc= 1.18 USER MOD Set 2.1: A 15 LYS NZ :NH3+ -138:sc= 1.32 (180deg=0.557) USER MOD Set 2.2: A 44 TYR OH : rot 180:sc= 0.741 USER MOD Single : A 5 LYS NZ :NH3+ -167:sc= -0.0166 (180deg=-0.191) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.236 K(o=-0.24,f=-9.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc=-0.00254 X(o=-0.0025,f=-0.24) USER MOD Single : A 23 LYS NZ :NH3+ 165:sc= -0.0522 (180deg=-0.334) USER MOD Single : A 26 ASN : amide:sc= -4.07! K(o=-4.1!,f=-0.55) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 112:sc= -0.037 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot -110:sc= -0.126 USER MOD Single : A 45 ASN : amide:sc= -3.32! K(o=-3.3!,f=-0.36) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 147:sc= -0.3 (180deg=-0.962) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N VAL A 4 9.459 1.569 2.243 1.00 0.00 N ATOM 61 CA VAL A 4 8.753 0.757 1.239 1.00 0.00 C ATOM 62 C VAL A 4 9.751 -0.080 0.429 1.00 0.00 C ATOM 63 O VAL A 4 10.944 0.215 0.416 1.00 0.00 O ATOM 64 CB VAL A 4 7.893 1.666 0.305 1.00 0.00 C ATOM 65 CG1 VAL A 4 7.121 0.849 -0.711 1.00 0.00 C ATOM 66 CG2 VAL A 4 6.927 2.527 1.117 1.00 0.00 C ATOM 0 HA VAL A 4 8.079 0.073 1.755 1.00 0.00 H new ATOM 0 HB VAL A 4 8.583 2.317 -0.231 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.534 1.515 -1.343 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.819 0.283 -1.329 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.454 0.160 -0.193 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.340 3.150 0.442 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.259 1.883 1.689 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.492 3.162 1.799 1.00 0.00 H new ATOM 76 N LYS A 5 9.285 -1.144 -0.225 1.00 0.00 N ATOM 77 CA LYS A 5 10.188 -1.991 -0.986 1.00 0.00 C ATOM 78 C LYS A 5 10.022 -1.807 -2.490 1.00 0.00 C ATOM 79 O LYS A 5 10.763 -1.055 -3.119 1.00 0.00 O ATOM 80 CB LYS A 5 9.977 -3.461 -0.614 1.00 0.00 C ATOM 81 CG LYS A 5 11.050 -4.045 0.302 1.00 0.00 C ATOM 82 CD LYS A 5 12.442 -4.004 -0.326 1.00 0.00 C ATOM 83 CE LYS A 5 13.519 -4.497 0.643 1.00 0.00 C ATOM 84 NZ LYS A 5 13.647 -3.617 1.839 1.00 0.00 N ATOM 0 H LYS A 5 8.307 -1.432 -0.241 1.00 0.00 H new ATOM 0 HA LYS A 5 11.204 -1.691 -0.729 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.007 -3.563 -0.127 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.938 -4.052 -1.529 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.062 -3.491 1.241 1.00 0.00 H new ATOM 0 HG3 LYS A 5 10.794 -5.077 0.544 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.453 -4.620 -1.225 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.671 -2.984 -0.635 1.00 0.00 H new ATOM 0 HE2 LYS A 5 13.280 -5.511 0.964 1.00 0.00 H new ATOM 0 HE3 LYS A 5 14.477 -4.545 0.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 14.520 -3.853 2.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.682 -2.623 1.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 12.829 -3.760 2.464 1.00 0.00 H new ATOM 98 N TYR A 6 9.072 -2.532 -3.068 1.00 0.00 N ATOM 99 CA TYR A 6 8.839 -2.482 -4.511 1.00 0.00 C ATOM 100 C TYR A 6 7.628 -1.626 -4.854 1.00 0.00 C ATOM 101 O TYR A 6 6.813 -1.310 -3.991 1.00 0.00 O ATOM 102 CB TYR A 6 8.626 -3.901 -5.057 1.00 0.00 C ATOM 103 CG TYR A 6 9.637 -4.918 -4.556 1.00 0.00 C ATOM 104 CD1 TYR A 6 10.962 -4.564 -4.302 1.00 0.00 C ATOM 105 CD2 TYR A 6 9.265 -6.239 -4.341 1.00 0.00 C ATOM 106 CE1 TYR A 6 11.870 -5.493 -3.845 1.00 0.00 C ATOM 107 CE2 TYR A 6 10.170 -7.168 -3.883 1.00 0.00 C ATOM 108 CZ TYR A 6 11.468 -6.793 -3.638 1.00 0.00 C ATOM 109 OH TYR A 6 12.369 -7.724 -3.192 1.00 0.00 O ATOM 0 H TYR A 6 8.449 -3.162 -2.562 1.00 0.00 H new ATOM 0 HA TYR A 6 9.719 -2.032 -4.971 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.625 -4.236 -4.786 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.668 -3.870 -6.146 1.00 0.00 H new ATOM 0 HD1 TYR A 6 11.281 -3.545 -4.466 1.00 0.00 H new ATOM 0 HD2 TYR A 6 8.247 -6.542 -4.537 1.00 0.00 H new ATOM 0 HE1 TYR A 6 12.892 -5.203 -3.650 1.00 0.00 H new ATOM 0 HE2 TYR A 6 9.861 -8.189 -3.717 1.00 0.00 H new ATOM 0 HH TYR A 6 11.923 -8.592 -3.097 1.00 0.00 H new ATOM 119 N GLY A 7 7.512 -1.283 -6.132 1.00 0.00 N ATOM 120 CA GLY A 7 6.392 -0.488 -6.608 1.00 0.00 C ATOM 121 C GLY A 7 6.831 0.810 -7.248 1.00 0.00 C ATOM 122 O GLY A 7 7.963 0.924 -7.721 1.00 0.00 O ATOM 0 H GLY A 7 8.182 -1.544 -6.856 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.819 -1.070 -7.330 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.725 -0.270 -5.774 1.00 0.00 H new ATOM 126 N ASN A 8 5.931 1.780 -7.286 1.00 0.00 N ATOM 127 CA ASN A 8 6.230 3.073 -7.909 1.00 0.00 C ATOM 128 C ASN A 8 6.373 4.200 -6.880 1.00 0.00 C ATOM 129 O ASN A 8 6.554 5.364 -7.248 1.00 0.00 O ATOM 130 CB ASN A 8 5.147 3.412 -8.941 1.00 0.00 C ATOM 131 CG ASN A 8 3.822 3.785 -8.308 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.477 3.308 -7.224 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.044 4.603 -9.000 1.00 0.00 N ATOM 0 H ASN A 8 4.991 1.704 -6.897 1.00 0.00 H new ATOM 0 HA ASN A 8 7.195 2.985 -8.409 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.492 4.238 -9.563 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.000 2.556 -9.600 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.125 4.859 -8.640 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.364 4.978 -9.893 1.00 0.00 H new ATOM 184 N TYR A 13 6.694 6.233 2.824 1.00 0.00 N ATOM 185 CA TYR A 13 6.296 5.213 3.762 1.00 0.00 C ATOM 186 C TYR A 13 4.829 4.838 3.590 1.00 0.00 C ATOM 187 O TYR A 13 4.078 5.522 2.890 1.00 0.00 O ATOM 188 CB TYR A 13 6.540 5.702 5.171 1.00 0.00 C ATOM 189 CG TYR A 13 5.702 6.882 5.550 1.00 0.00 C ATOM 190 CD1 TYR A 13 6.108 8.164 5.247 1.00 0.00 C ATOM 191 CD2 TYR A 13 4.501 6.701 6.203 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.334 9.250 5.591 1.00 0.00 C ATOM 193 CE2 TYR A 13 3.716 7.775 6.554 1.00 0.00 C ATOM 194 CZ TYR A 13 4.138 9.053 6.248 1.00 0.00 C ATOM 195 OH TYR A 13 3.361 10.131 6.594 1.00 0.00 O ATOM 0 HA TYR A 13 6.893 4.321 3.570 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.342 4.888 5.868 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.592 5.965 5.278 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.045 8.319 4.733 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.172 5.701 6.443 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.662 10.250 5.348 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.777 7.619 7.065 1.00 0.00 H new ATOM 0 HH TYR A 13 2.552 9.818 7.049 1.00 0.00 H new ATOM 205 N CYS A 14 4.416 3.765 4.262 1.00 0.00 N ATOM 206 CA CYS A 14 3.035 3.322 4.219 1.00 0.00 C ATOM 207 C CYS A 14 2.188 4.297 5.019 1.00 0.00 C ATOM 208 O CYS A 14 2.316 4.383 6.244 1.00 0.00 O ATOM 209 CB CYS A 14 2.915 1.911 4.795 1.00 0.00 C ATOM 210 SG CYS A 14 3.742 0.623 3.806 1.00 0.00 S ATOM 0 H CYS A 14 5.025 3.189 4.843 1.00 0.00 H new ATOM 0 HA CYS A 14 2.686 3.295 3.187 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.335 1.905 5.801 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.859 1.658 4.889 1.00 0.00 H new ATOM 215 N LYS A 15 1.355 5.054 4.323 1.00 0.00 N ATOM 216 CA LYS A 15 0.522 6.053 4.973 1.00 0.00 C ATOM 217 C LYS A 15 -0.767 5.426 5.476 1.00 0.00 C ATOM 218 O LYS A 15 -1.558 4.886 4.702 1.00 0.00 O ATOM 219 CB LYS A 15 0.233 7.219 4.020 1.00 0.00 C ATOM 220 CG LYS A 15 0.407 8.577 4.680 1.00 0.00 C ATOM 221 CD LYS A 15 0.299 9.714 3.680 1.00 0.00 C ATOM 222 CE LYS A 15 0.667 11.043 4.322 1.00 0.00 C ATOM 223 NZ LYS A 15 0.629 12.176 3.356 1.00 0.00 N ATOM 0 H LYS A 15 1.238 4.996 3.311 1.00 0.00 H new ATOM 0 HA LYS A 15 1.063 6.449 5.833 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.897 7.151 3.159 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.786 7.131 3.644 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.349 8.703 5.455 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.378 8.619 5.173 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.957 9.521 2.833 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.717 9.764 3.290 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.019 11.248 5.144 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.666 10.970 4.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.450 12.795 3.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.657 11.805 2.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.246 12.720 3.494 1.00 0.00 H new ATOM 237 N PHE A 16 -0.955 5.476 6.785 1.00 0.00 N ATOM 238 CA PHE A 16 -2.128 4.891 7.418 1.00 0.00 C ATOM 239 C PHE A 16 -2.965 5.964 8.102 1.00 0.00 C ATOM 240 O PHE A 16 -2.439 6.790 8.851 1.00 0.00 O ATOM 241 CB PHE A 16 -1.689 3.852 8.455 1.00 0.00 C ATOM 242 CG PHE A 16 -0.885 2.716 7.886 1.00 0.00 C ATOM 243 CD1 PHE A 16 -0.977 2.376 6.547 1.00 0.00 C ATOM 244 CD2 PHE A 16 -0.036 1.989 8.696 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.237 1.336 6.027 1.00 0.00 C ATOM 246 CE2 PHE A 16 0.712 0.948 8.185 1.00 0.00 C ATOM 247 CZ PHE A 16 0.615 0.616 6.846 1.00 0.00 C ATOM 0 H PHE A 16 -0.305 5.919 7.435 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.733 4.413 6.647 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.099 4.350 9.225 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.575 3.446 8.944 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.638 2.934 5.901 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.044 2.238 9.744 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.322 1.083 4.981 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.374 0.392 8.832 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.199 -0.198 6.443 1.00 0.00 H new ATOM 257 N PRO A 17 -4.285 5.967 7.866 1.00 0.00 N ATOM 258 CA PRO A 17 -4.946 5.012 6.993 1.00 0.00 C ATOM 259 C PRO A 17 -5.036 5.503 5.550 1.00 0.00 C ATOM 260 O PRO A 17 -5.158 6.708 5.299 1.00 0.00 O ATOM 261 CB PRO A 17 -6.349 4.901 7.601 1.00 0.00 C ATOM 262 CG PRO A 17 -6.520 6.098 8.503 1.00 0.00 C ATOM 263 CD PRO A 17 -5.249 6.910 8.433 1.00 0.00 C ATOM 0 HA PRO A 17 -4.405 4.067 6.938 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.110 4.891 6.821 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.456 3.973 8.163 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.374 6.697 8.187 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.715 5.780 9.527 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.368 7.792 7.804 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.939 7.260 9.418 1.00 0.00 H new ATOM 271 N PHE A 18 -4.997 4.572 4.606 1.00 0.00 N ATOM 272 CA PHE A 18 -5.098 4.929 3.198 1.00 0.00 C ATOM 273 C PHE A 18 -6.461 4.504 2.658 1.00 0.00 C ATOM 274 O PHE A 18 -7.145 3.679 3.269 1.00 0.00 O ATOM 275 CB PHE A 18 -3.941 4.317 2.386 1.00 0.00 C ATOM 276 CG PHE A 18 -3.955 2.815 2.246 1.00 0.00 C ATOM 277 CD1 PHE A 18 -4.846 2.179 1.394 1.00 0.00 C ATOM 278 CD2 PHE A 18 -3.060 2.044 2.962 1.00 0.00 C ATOM 279 CE1 PHE A 18 -4.845 0.802 1.263 1.00 0.00 C ATOM 280 CE2 PHE A 18 -3.053 0.667 2.840 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.945 0.041 1.987 1.00 0.00 C ATOM 0 H PHE A 18 -4.897 3.573 4.787 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.013 6.011 3.097 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.952 4.755 1.388 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.001 4.610 2.853 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.550 2.767 0.825 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.356 2.523 3.626 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.546 0.322 0.596 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.350 0.079 3.411 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.938 -1.034 1.887 1.00 0.00 H new ATOM 291 N LEU A 19 -6.870 5.074 1.534 1.00 0.00 N ATOM 292 CA LEU A 19 -8.165 4.751 0.949 1.00 0.00 C ATOM 293 C LEU A 19 -8.016 3.852 -0.274 1.00 0.00 C ATOM 294 O LEU A 19 -7.314 4.192 -1.230 1.00 0.00 O ATOM 295 CB LEU A 19 -8.888 6.037 0.552 1.00 0.00 C ATOM 296 CG LEU A 19 -10.385 5.892 0.281 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.135 5.623 1.572 1.00 0.00 C ATOM 298 CD2 LEU A 19 -10.933 7.135 -0.403 1.00 0.00 C ATOM 0 H LEU A 19 -6.327 5.760 1.010 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.747 4.214 1.698 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.749 6.771 1.346 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.412 6.440 -0.342 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.529 5.043 -0.387 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.199 5.523 1.360 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.766 4.701 2.022 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.979 6.452 2.263 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.000 7.009 -0.586 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.775 8.003 0.238 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.418 7.285 -1.352 1.00 0.00 H new ATOM 310 N PHE A 20 -8.695 2.714 -0.237 1.00 0.00 N ATOM 311 CA PHE A 20 -8.672 1.755 -1.335 1.00 0.00 C ATOM 312 C PHE A 20 -10.092 1.499 -1.815 1.00 0.00 C ATOM 313 O PHE A 20 -10.842 0.751 -1.182 1.00 0.00 O ATOM 314 CB PHE A 20 -8.057 0.437 -0.885 1.00 0.00 C ATOM 315 CG PHE A 20 -7.842 -0.550 -1.993 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.247 -0.180 -3.187 1.00 0.00 C ATOM 317 CD2 PHE A 20 -8.233 -1.865 -1.819 1.00 0.00 C ATOM 318 CE1 PHE A 20 -7.048 -1.114 -4.190 1.00 0.00 C ATOM 319 CE2 PHE A 20 -8.039 -2.803 -2.815 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.445 -2.427 -4.005 1.00 0.00 C ATOM 0 H PHE A 20 -9.276 2.429 0.552 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.070 2.170 -2.143 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.100 0.641 -0.404 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.703 -0.014 -0.132 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -6.936 0.843 -3.337 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -8.697 -2.163 -0.891 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -6.582 -0.817 -5.118 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.350 -3.826 -2.664 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.291 -3.155 -4.788 1.00 0.00 H new ATOM 330 N ASN A 21 -10.455 2.132 -2.922 1.00 0.00 N ATOM 331 CA ASN A 21 -11.794 1.996 -3.508 1.00 0.00 C ATOM 332 C ASN A 21 -12.898 2.398 -2.527 1.00 0.00 C ATOM 333 O ASN A 21 -14.063 2.049 -2.720 1.00 0.00 O ATOM 334 CB ASN A 21 -12.037 0.565 -3.997 1.00 0.00 C ATOM 335 CG ASN A 21 -11.301 0.253 -5.283 1.00 0.00 C ATOM 336 OD1 ASN A 21 -10.075 0.340 -5.352 1.00 0.00 O ATOM 337 ND2 ASN A 21 -12.049 -0.118 -6.310 1.00 0.00 N ATOM 0 H ASN A 21 -9.836 2.754 -3.443 1.00 0.00 H new ATOM 0 HA ASN A 21 -11.832 2.678 -4.357 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.723 -0.137 -3.224 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.106 0.414 -4.149 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -11.612 -0.345 -7.203 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -13.062 -0.177 -6.208 1.00 0.00 H new ATOM 344 N GLY A 22 -12.539 3.139 -1.484 1.00 0.00 N ATOM 345 CA GLY A 22 -13.523 3.577 -0.510 1.00 0.00 C ATOM 346 C GLY A 22 -13.311 2.999 0.873 1.00 0.00 C ATOM 347 O GLY A 22 -13.915 3.464 1.838 1.00 0.00 O ATOM 0 H GLY A 22 -11.584 3.444 -1.295 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.499 4.665 -0.447 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.517 3.300 -0.861 1.00 0.00 H new ATOM 351 N LYS A 23 -12.451 2.000 0.980 1.00 0.00 N ATOM 352 CA LYS A 23 -12.169 1.375 2.268 1.00 0.00 C ATOM 353 C LYS A 23 -10.849 1.881 2.832 1.00 0.00 C ATOM 354 O LYS A 23 -9.863 2.009 2.108 1.00 0.00 O ATOM 355 CB LYS A 23 -12.138 -0.155 2.139 1.00 0.00 C ATOM 356 CG LYS A 23 -12.009 -0.886 3.470 1.00 0.00 C ATOM 357 CD LYS A 23 -12.057 -2.395 3.290 1.00 0.00 C ATOM 358 CE LYS A 23 -11.934 -3.124 4.620 1.00 0.00 C ATOM 359 NZ LYS A 23 -12.987 -2.701 5.582 1.00 0.00 N ATOM 0 H LYS A 23 -11.936 1.603 0.195 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.970 1.647 2.956 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.049 -0.486 1.641 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.303 -0.439 1.498 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.071 -0.606 3.949 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.813 -0.573 4.136 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.993 -2.674 2.807 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.250 -2.708 2.627 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -12.005 -4.199 4.453 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.951 -2.932 5.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -13.034 -3.382 6.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.757 -1.758 5.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.906 -2.667 5.097 1.00 0.00 H new ATOM 373 N GLU A 24 -10.841 2.171 4.127 1.00 0.00 N ATOM 374 CA GLU A 24 -9.649 2.672 4.805 1.00 0.00 C ATOM 375 C GLU A 24 -8.892 1.531 5.476 1.00 0.00 C ATOM 376 O GLU A 24 -9.484 0.720 6.190 1.00 0.00 O ATOM 377 CB GLU A 24 -10.042 3.717 5.855 1.00 0.00 C ATOM 378 CG GLU A 24 -10.887 4.848 5.301 1.00 0.00 C ATOM 379 CD GLU A 24 -11.572 5.652 6.381 1.00 0.00 C ATOM 380 OE1 GLU A 24 -12.382 5.071 7.129 1.00 0.00 O ATOM 381 OE2 GLU A 24 -11.311 6.867 6.473 1.00 0.00 O ATOM 0 H GLU A 24 -11.654 2.067 4.735 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.000 3.133 4.061 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.591 3.224 6.658 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -9.137 4.134 6.297 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.256 5.509 4.707 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.640 4.437 4.628 1.00 0.00 H new ATOM 388 N TYR A 25 -7.585 1.469 5.250 1.00 0.00 N ATOM 389 CA TYR A 25 -6.755 0.424 5.845 1.00 0.00 C ATOM 390 C TYR A 25 -5.751 1.016 6.822 1.00 0.00 C ATOM 391 O TYR A 25 -5.103 2.020 6.532 1.00 0.00 O ATOM 392 CB TYR A 25 -6.021 -0.376 4.774 1.00 0.00 C ATOM 393 CG TYR A 25 -6.948 -1.162 3.878 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.639 -0.535 2.854 1.00 0.00 C ATOM 395 CD2 TYR A 25 -7.142 -2.521 4.068 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.504 -1.241 2.039 1.00 0.00 C ATOM 397 CE2 TYR A 25 -8.003 -3.236 3.255 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.679 -2.592 2.242 1.00 0.00 C ATOM 399 OH TYR A 25 -9.539 -3.300 1.435 1.00 0.00 O ATOM 0 H TYR A 25 -7.076 2.128 4.660 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.420 -0.249 6.387 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.428 0.305 4.164 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.324 -1.062 5.256 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.500 0.523 2.690 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.614 -3.029 4.862 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.039 -0.736 1.248 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.145 -4.295 3.414 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.547 -4.240 1.711 1.00 0.00 H new ATOM 409 N ASN A 26 -5.629 0.387 7.984 1.00 0.00 N ATOM 410 CA ASN A 26 -4.707 0.847 9.017 1.00 0.00 C ATOM 411 C ASN A 26 -3.388 0.080 8.946 1.00 0.00 C ATOM 412 O ASN A 26 -2.504 0.270 9.785 1.00 0.00 O ATOM 413 CB ASN A 26 -5.322 0.680 10.415 1.00 0.00 C ATOM 414 CG ASN A 26 -6.518 1.589 10.673 1.00 0.00 C ATOM 415 OD1 ASN A 26 -7.002 1.686 11.800 1.00 0.00 O ATOM 416 ND2 ASN A 26 -7.017 2.243 9.634 1.00 0.00 N ATOM 0 H ASN A 26 -6.159 -0.447 8.236 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.514 1.905 8.839 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.631 -0.357 10.544 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.557 0.880 11.165 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.828 2.850 9.755 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.590 2.139 8.713 1.00 0.00 H new ATOM 423 N SER A 27 -3.266 -0.790 7.951 1.00 0.00 N ATOM 424 CA SER A 27 -2.065 -1.596 7.763 1.00 0.00 C ATOM 425 C SER A 27 -1.961 -2.046 6.309 1.00 0.00 C ATOM 426 O SER A 27 -2.750 -1.617 5.465 1.00 0.00 O ATOM 427 CB SER A 27 -2.086 -2.817 8.693 1.00 0.00 C ATOM 428 OG SER A 27 -3.236 -3.626 8.474 1.00 0.00 O ATOM 0 H SER A 27 -3.992 -0.957 7.255 1.00 0.00 H new ATOM 0 HA SER A 27 -1.195 -0.988 8.010 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.187 -3.412 8.533 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.067 -2.484 9.731 1.00 0.00 H new ATOM 0 HG SER A 27 -3.216 -4.395 9.082 1.00 0.00 H new ATOM 434 N CYS A 28 -1.000 -2.917 6.017 1.00 0.00 N ATOM 435 CA CYS A 28 -0.825 -3.428 4.660 1.00 0.00 C ATOM 436 C CYS A 28 -1.888 -4.472 4.357 1.00 0.00 C ATOM 437 O CYS A 28 -2.160 -5.346 5.179 1.00 0.00 O ATOM 438 CB CYS A 28 0.559 -4.054 4.480 1.00 0.00 C ATOM 439 SG CYS A 28 1.947 -2.964 4.931 1.00 0.00 S ATOM 0 H CYS A 28 -0.333 -3.283 6.697 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.922 -2.589 3.971 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.615 -4.960 5.083 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.674 -4.356 3.439 1.00 0.00 H new ATOM 444 N THR A 29 -2.491 -4.396 3.184 1.00 0.00 N ATOM 445 CA THR A 29 -3.513 -5.349 2.813 1.00 0.00 C ATOM 446 C THR A 29 -3.114 -6.092 1.550 1.00 0.00 C ATOM 447 O THR A 29 -2.328 -5.590 0.752 1.00 0.00 O ATOM 448 CB THR A 29 -4.861 -4.641 2.623 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.899 -5.584 2.436 1.00 0.00 O ATOM 450 CG2 THR A 29 -4.899 -3.672 1.449 1.00 0.00 C ATOM 0 H THR A 29 -2.290 -3.688 2.478 1.00 0.00 H new ATOM 0 HA THR A 29 -3.618 -6.076 3.618 1.00 0.00 H new ATOM 0 HB THR A 29 -5.002 -4.064 3.537 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.567 -5.480 3.146 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.887 -3.215 1.386 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.148 -2.895 1.594 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.689 -4.211 0.525 1.00 0.00 H new ATOM 458 N ASP A 30 -3.662 -7.284 1.364 1.00 0.00 N ATOM 459 CA ASP A 30 -3.361 -8.072 0.179 1.00 0.00 C ATOM 460 C ASP A 30 -4.534 -8.000 -0.782 1.00 0.00 C ATOM 461 O ASP A 30 -4.592 -8.725 -1.776 1.00 0.00 O ATOM 462 CB ASP A 30 -3.057 -9.522 0.525 1.00 0.00 C ATOM 463 CG ASP A 30 -2.785 -9.749 1.996 1.00 0.00 C ATOM 464 OD1 ASP A 30 -1.808 -9.181 2.526 1.00 0.00 O ATOM 465 OD2 ASP A 30 -3.562 -10.484 2.630 1.00 0.00 O ATOM 0 H ASP A 30 -4.313 -7.724 2.014 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.469 -7.656 -0.289 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.898 -10.144 0.219 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.192 -9.851 -0.051 1.00 0.00 H new ATOM 470 N THR A 31 -5.472 -7.112 -0.466 1.00 0.00 N ATOM 471 CA THR A 31 -6.664 -6.911 -1.281 1.00 0.00 C ATOM 472 C THR A 31 -6.268 -6.400 -2.656 1.00 0.00 C ATOM 473 O THR A 31 -5.335 -5.610 -2.790 1.00 0.00 O ATOM 474 CB THR A 31 -7.595 -5.919 -0.592 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.787 -6.288 0.761 1.00 0.00 O ATOM 476 CG2 THR A 31 -8.967 -5.802 -1.225 1.00 0.00 C ATOM 0 H THR A 31 -5.427 -6.514 0.359 1.00 0.00 H new ATOM 0 HA THR A 31 -7.187 -7.860 -1.399 1.00 0.00 H new ATOM 0 HB THR A 31 -7.097 -4.954 -0.692 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.260 -5.698 1.339 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.562 -5.076 -0.672 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.864 -5.474 -2.259 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.463 -6.772 -1.200 1.00 0.00 H new ATOM 484 N GLY A 32 -6.956 -6.873 -3.681 1.00 0.00 N ATOM 485 CA GLY A 32 -6.635 -6.469 -5.028 1.00 0.00 C ATOM 486 C GLY A 32 -5.562 -7.357 -5.627 1.00 0.00 C ATOM 487 O GLY A 32 -5.520 -7.570 -6.838 1.00 0.00 O ATOM 0 H GLY A 32 -7.732 -7.530 -3.602 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.532 -6.511 -5.646 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.295 -5.433 -5.028 1.00 0.00 H new ATOM 491 N ARG A 33 -4.704 -7.888 -4.760 1.00 0.00 N ATOM 492 CA ARG A 33 -3.629 -8.776 -5.169 1.00 0.00 C ATOM 493 C ARG A 33 -4.082 -10.222 -5.012 1.00 0.00 C ATOM 494 O ARG A 33 -4.679 -10.581 -3.999 1.00 0.00 O ATOM 495 CB ARG A 33 -2.384 -8.537 -4.302 1.00 0.00 C ATOM 496 CG ARG A 33 -1.855 -7.108 -4.334 1.00 0.00 C ATOM 497 CD ARG A 33 -1.151 -6.776 -5.643 1.00 0.00 C ATOM 498 NE ARG A 33 0.005 -7.646 -5.903 1.00 0.00 N ATOM 499 CZ ARG A 33 0.911 -7.408 -6.851 1.00 0.00 C ATOM 500 NH1 ARG A 33 0.862 -6.283 -7.555 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.884 -8.292 -7.071 1.00 0.00 N ATOM 0 H ARG A 33 -4.738 -7.713 -3.756 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.380 -8.576 -6.211 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.619 -8.801 -3.271 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.593 -9.211 -4.631 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.682 -6.414 -4.184 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.162 -6.962 -3.505 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.861 -6.867 -6.465 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.821 -5.737 -5.620 1.00 0.00 H new ATOM 0 HE ARG A 33 0.120 -8.479 -5.325 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.129 -5.598 -7.371 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.557 -6.104 -8.280 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.933 -9.146 -6.515 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.580 -8.115 -7.795 1.00 0.00 H new ATOM 515 N SER A 34 -3.809 -11.046 -6.005 1.00 0.00 N ATOM 516 CA SER A 34 -4.207 -12.446 -5.947 1.00 0.00 C ATOM 517 C SER A 34 -3.098 -13.295 -5.337 1.00 0.00 C ATOM 518 O SER A 34 -3.313 -14.453 -4.975 1.00 0.00 O ATOM 519 CB SER A 34 -4.534 -12.953 -7.349 1.00 0.00 C ATOM 520 OG SER A 34 -5.347 -12.018 -8.050 1.00 0.00 O ATOM 0 H SER A 34 -3.317 -10.777 -6.857 1.00 0.00 H new ATOM 0 HA SER A 34 -5.094 -12.527 -5.318 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.611 -13.125 -7.902 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.049 -13.911 -7.283 1.00 0.00 H new ATOM 0 HG SER A 34 -5.543 -12.362 -8.946 1.00 0.00 H new ATOM 526 N ASP A 35 -1.906 -12.716 -5.256 1.00 0.00 N ATOM 527 CA ASP A 35 -0.741 -13.411 -4.729 1.00 0.00 C ATOM 528 C ASP A 35 -0.652 -13.337 -3.216 1.00 0.00 C ATOM 529 O ASP A 35 0.306 -13.833 -2.616 1.00 0.00 O ATOM 530 CB ASP A 35 0.522 -12.812 -5.328 1.00 0.00 C ATOM 531 CG ASP A 35 0.257 -11.951 -6.541 1.00 0.00 C ATOM 532 OD1 ASP A 35 -0.157 -12.497 -7.584 1.00 0.00 O ATOM 533 OD2 ASP A 35 0.435 -10.720 -6.445 1.00 0.00 O ATOM 0 H ASP A 35 -1.722 -11.757 -5.552 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.842 -14.461 -5.004 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.027 -12.214 -4.570 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.202 -13.618 -5.604 1.00 0.00 H new ATOM 538 N GLY A 36 -1.638 -12.705 -2.609 1.00 0.00 N ATOM 539 CA GLY A 36 -1.644 -12.552 -1.168 1.00 0.00 C ATOM 540 C GLY A 36 -0.526 -11.641 -0.697 1.00 0.00 C ATOM 541 O GLY A 36 -0.113 -11.699 0.458 1.00 0.00 O ATOM 0 H GLY A 36 -2.439 -12.292 -3.087 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.604 -12.146 -0.849 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.540 -13.530 -0.698 1.00 0.00 H new ATOM 545 N PHE A 37 -0.028 -10.802 -1.600 1.00 0.00 N ATOM 546 CA PHE A 37 1.051 -9.883 -1.268 1.00 0.00 C ATOM 547 C PHE A 37 0.490 -8.628 -0.622 1.00 0.00 C ATOM 548 O PHE A 37 -0.388 -7.969 -1.182 1.00 0.00 O ATOM 549 CB PHE A 37 1.865 -9.512 -2.515 1.00 0.00 C ATOM 550 CG PHE A 37 2.828 -10.571 -2.969 1.00 0.00 C ATOM 551 CD1 PHE A 37 2.916 -11.783 -2.309 1.00 0.00 C ATOM 552 CD2 PHE A 37 3.647 -10.349 -4.064 1.00 0.00 C ATOM 553 CE1 PHE A 37 3.803 -12.754 -2.727 1.00 0.00 C ATOM 554 CE2 PHE A 37 4.538 -11.316 -4.487 1.00 0.00 C ATOM 555 CZ PHE A 37 4.615 -12.521 -3.820 1.00 0.00 C ATOM 0 H PHE A 37 -0.355 -10.741 -2.564 1.00 0.00 H new ATOM 0 HA PHE A 37 1.715 -10.383 -0.563 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.176 -9.292 -3.331 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.421 -8.597 -2.311 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.282 -11.972 -1.455 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.588 -9.409 -4.593 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.862 -13.695 -2.200 1.00 0.00 H new ATOM 0 HE2 PHE A 37 5.174 -11.129 -5.340 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.308 -13.280 -4.151 1.00 0.00 H new ATOM 565 N LEU A 38 1.005 -8.304 0.554 1.00 0.00 N ATOM 566 CA LEU A 38 0.560 -7.136 1.283 1.00 0.00 C ATOM 567 C LEU A 38 1.197 -5.874 0.718 1.00 0.00 C ATOM 568 O LEU A 38 2.411 -5.812 0.517 1.00 0.00 O ATOM 569 CB LEU A 38 0.897 -7.269 2.772 1.00 0.00 C ATOM 570 CG LEU A 38 2.076 -8.192 3.123 1.00 0.00 C ATOM 571 CD1 LEU A 38 2.672 -7.808 4.468 1.00 0.00 C ATOM 572 CD2 LEU A 38 1.631 -9.647 3.162 1.00 0.00 C ATOM 0 H LEU A 38 1.736 -8.840 1.023 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.522 -7.062 1.172 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.112 -6.275 3.164 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.011 -7.633 3.292 1.00 0.00 H new ATOM 0 HG LEU A 38 2.834 -8.075 2.348 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.505 -8.472 4.700 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.029 -6.779 4.427 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.910 -7.898 5.242 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.482 -10.281 3.412 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.853 -9.769 3.916 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.239 -9.934 2.186 1.00 0.00 H new ATOM 584 N TRP A 39 0.372 -4.870 0.475 1.00 0.00 N ATOM 585 CA TRP A 39 0.844 -3.603 -0.058 1.00 0.00 C ATOM 586 C TRP A 39 0.255 -2.445 0.734 1.00 0.00 C ATOM 587 O TRP A 39 -0.607 -2.642 1.593 1.00 0.00 O ATOM 588 CB TRP A 39 0.484 -3.462 -1.547 1.00 0.00 C ATOM 589 CG TRP A 39 -0.987 -3.475 -1.832 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.786 -4.573 -1.983 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.843 -2.333 -1.995 1.00 0.00 C ATOM 592 NE1 TRP A 39 -3.074 -4.188 -2.236 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.138 -2.818 -2.248 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.644 -0.948 -1.955 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.220 -1.971 -2.457 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.724 -0.112 -2.163 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.993 -0.629 -2.414 1.00 0.00 C ATOM 0 H TRP A 39 -0.634 -4.908 0.639 1.00 0.00 H new ATOM 0 HA TRP A 39 1.930 -3.581 0.035 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.907 -2.531 -1.924 1.00 0.00 H new ATOM 0 HB3 TRP A 39 0.956 -4.273 -2.101 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.449 -5.597 -1.913 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.861 -4.819 -2.391 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.662 -0.540 -1.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.208 -2.364 -2.647 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.582 0.958 -2.131 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.816 0.051 -2.578 1.00 0.00 H new ATOM 608 N CYS A 40 0.716 -1.242 0.451 1.00 0.00 N ATOM 609 CA CYS A 40 0.227 -0.063 1.139 1.00 0.00 C ATOM 610 C CYS A 40 0.278 1.133 0.205 1.00 0.00 C ATOM 611 O CYS A 40 1.195 1.244 -0.612 1.00 0.00 O ATOM 612 CB CYS A 40 1.079 0.204 2.378 1.00 0.00 C ATOM 613 SG CYS A 40 2.799 0.689 2.007 1.00 0.00 S ATOM 0 H CYS A 40 1.430 -1.055 -0.253 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.805 -0.229 1.448 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.609 0.992 2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.091 -0.692 2.998 1.00 0.00 H new ATOM 618 N SER A 41 -0.690 2.023 0.317 1.00 0.00 N ATOM 619 CA SER A 41 -0.714 3.199 -0.531 1.00 0.00 C ATOM 620 C SER A 41 0.189 4.276 0.063 1.00 0.00 C ATOM 621 O SER A 41 0.352 4.348 1.285 1.00 0.00 O ATOM 622 CB SER A 41 -2.144 3.718 -0.678 1.00 0.00 C ATOM 623 OG SER A 41 -3.007 2.702 -1.162 1.00 0.00 O ATOM 0 H SER A 41 -1.462 1.956 0.980 1.00 0.00 H new ATOM 0 HA SER A 41 -0.345 2.934 -1.522 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.505 4.078 0.286 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.158 4.567 -1.361 1.00 0.00 H new ATOM 0 HG SER A 41 -3.636 2.444 -0.457 1.00 0.00 H new ATOM 629 N THR A 42 0.780 5.104 -0.782 1.00 0.00 N ATOM 630 CA THR A 42 1.661 6.157 -0.305 1.00 0.00 C ATOM 631 C THR A 42 0.880 7.452 -0.124 1.00 0.00 C ATOM 632 O THR A 42 1.295 8.357 0.604 1.00 0.00 O ATOM 633 CB THR A 42 2.799 6.356 -1.303 1.00 0.00 C ATOM 634 OG1 THR A 42 3.296 5.107 -1.746 1.00 0.00 O ATOM 635 CG2 THR A 42 3.966 7.126 -0.738 1.00 0.00 C ATOM 0 H THR A 42 0.667 5.068 -1.795 1.00 0.00 H new ATOM 0 HA THR A 42 2.079 5.871 0.660 1.00 0.00 H new ATOM 0 HB THR A 42 2.365 6.930 -2.121 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.023 5.253 -2.386 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.737 7.230 -1.501 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.632 8.115 -0.423 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.374 6.591 0.120 1.00 0.00 H new ATOM 643 N THR A 43 -0.254 7.531 -0.797 1.00 0.00 N ATOM 644 CA THR A 43 -1.103 8.701 -0.723 1.00 0.00 C ATOM 645 C THR A 43 -2.390 8.381 0.028 1.00 0.00 C ATOM 646 O THR A 43 -2.503 7.332 0.667 1.00 0.00 O ATOM 647 CB THR A 43 -1.405 9.195 -2.137 1.00 0.00 C ATOM 648 OG1 THR A 43 -1.898 8.135 -2.940 1.00 0.00 O ATOM 649 CG2 THR A 43 -0.195 9.769 -2.841 1.00 0.00 C ATOM 0 H THR A 43 -0.608 6.792 -1.404 1.00 0.00 H new ATOM 0 HA THR A 43 -0.587 9.489 -0.175 1.00 0.00 H new ATOM 0 HB THR A 43 -2.147 9.984 -2.016 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.227 7.895 -3.613 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.479 10.101 -3.840 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.189 10.616 -2.272 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.578 9.004 -2.919 1.00 0.00 H new ATOM 657 N TYR A 44 -3.358 9.281 -0.057 1.00 0.00 N ATOM 658 CA TYR A 44 -4.631 9.079 0.608 1.00 0.00 C ATOM 659 C TYR A 44 -5.558 8.288 -0.297 1.00 0.00 C ATOM 660 O TYR A 44 -6.055 7.236 0.088 1.00 0.00 O ATOM 661 CB TYR A 44 -5.261 10.414 1.002 1.00 0.00 C ATOM 662 CG TYR A 44 -4.322 11.317 1.785 1.00 0.00 C ATOM 663 CD1 TYR A 44 -3.349 12.076 1.137 1.00 0.00 C ATOM 664 CD2 TYR A 44 -4.391 11.398 3.172 1.00 0.00 C ATOM 665 CE1 TYR A 44 -2.482 12.883 1.848 1.00 0.00 C ATOM 666 CE2 TYR A 44 -3.528 12.206 3.885 1.00 0.00 C ATOM 667 CZ TYR A 44 -2.578 12.943 3.218 1.00 0.00 C ATOM 668 OH TYR A 44 -1.711 13.742 3.925 1.00 0.00 O ATOM 0 H TYR A 44 -3.285 10.154 -0.579 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.464 8.513 1.525 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.586 10.934 0.101 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.153 10.224 1.599 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.272 12.032 0.061 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.133 10.818 3.701 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.733 13.464 1.330 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.599 12.259 4.961 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.910 13.674 4.882 1.00 0.00 H new ATOM 678 N ASN A 45 -5.763 8.782 -1.510 1.00 0.00 N ATOM 679 CA ASN A 45 -6.614 8.095 -2.474 1.00 0.00 C ATOM 680 C ASN A 45 -5.730 7.342 -3.470 1.00 0.00 C ATOM 681 O ASN A 45 -5.037 7.953 -4.287 1.00 0.00 O ATOM 682 CB ASN A 45 -7.521 9.105 -3.203 1.00 0.00 C ATOM 683 CG ASN A 45 -8.649 8.504 -3.994 1.00 0.00 C ATOM 684 OD1 ASN A 45 -9.585 9.208 -4.368 1.00 0.00 O ATOM 685 ND2 ASN A 45 -8.583 7.238 -4.314 1.00 0.00 N ATOM 0 H ASN A 45 -5.354 9.652 -1.850 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.256 7.384 -1.955 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.941 9.789 -2.465 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.905 9.701 -3.876 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.317 6.817 -4.884 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.798 6.671 -3.994 1.00 0.00 H new ATOM 692 N PHE A 46 -5.736 6.018 -3.381 1.00 0.00 N ATOM 693 CA PHE A 46 -4.912 5.181 -4.254 1.00 0.00 C ATOM 694 C PHE A 46 -5.337 5.270 -5.726 1.00 0.00 C ATOM 695 O PHE A 46 -4.499 5.191 -6.624 1.00 0.00 O ATOM 696 CB PHE A 46 -4.994 3.723 -3.789 1.00 0.00 C ATOM 697 CG PHE A 46 -4.085 2.788 -4.557 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.791 3.166 -4.902 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.521 1.526 -4.930 1.00 0.00 C ATOM 700 CE1 PHE A 46 -1.967 2.311 -5.605 1.00 0.00 C ATOM 701 CE2 PHE A 46 -3.698 0.667 -5.636 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.421 1.060 -5.973 1.00 0.00 C ATOM 0 H PHE A 46 -6.303 5.496 -2.712 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.888 5.549 -4.186 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.740 3.674 -2.730 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.023 3.377 -3.887 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.427 4.142 -4.616 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.519 1.209 -4.665 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -0.966 2.621 -5.868 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.056 -0.311 -5.923 1.00 0.00 H new ATOM 0 HZ PHE A 46 -1.777 0.391 -6.524 1.00 0.00 H new ATOM 712 N GLU A 47 -6.635 5.395 -5.971 1.00 0.00 N ATOM 713 CA GLU A 47 -7.162 5.444 -7.338 1.00 0.00 C ATOM 714 C GLU A 47 -6.615 6.619 -8.160 1.00 0.00 C ATOM 715 O GLU A 47 -6.225 6.443 -9.314 1.00 0.00 O ATOM 716 CB GLU A 47 -8.689 5.522 -7.311 1.00 0.00 C ATOM 717 CG GLU A 47 -9.339 5.001 -8.581 1.00 0.00 C ATOM 718 CD GLU A 47 -10.842 5.147 -8.575 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.377 5.745 -7.624 1.00 0.00 O ATOM 720 OE2 GLU A 47 -11.488 4.664 -9.524 1.00 0.00 O ATOM 0 H GLU A 47 -7.347 5.465 -5.244 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.831 4.526 -7.824 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.060 4.951 -6.460 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -8.990 6.558 -7.155 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.931 5.536 -9.438 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.082 3.950 -8.710 1.00 0.00 H new ATOM 727 N LYS A 48 -6.634 7.820 -7.592 1.00 0.00 N ATOM 728 CA LYS A 48 -6.183 9.007 -8.318 1.00 0.00 C ATOM 729 C LYS A 48 -4.658 9.116 -8.425 1.00 0.00 C ATOM 730 O LYS A 48 -4.146 9.631 -9.417 1.00 0.00 O ATOM 731 CB LYS A 48 -6.744 10.288 -7.688 1.00 0.00 C ATOM 732 CG LYS A 48 -6.365 10.494 -6.227 1.00 0.00 C ATOM 733 CD LYS A 48 -6.596 11.933 -5.794 1.00 0.00 C ATOM 734 CE LYS A 48 -5.657 12.884 -6.527 1.00 0.00 C ATOM 735 NZ LYS A 48 -5.963 14.312 -6.245 1.00 0.00 N ATOM 0 H LYS A 48 -6.953 7.999 -6.640 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.571 8.892 -9.330 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.394 11.144 -8.265 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -7.831 10.271 -7.769 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -6.952 9.824 -5.599 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.317 10.232 -6.080 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.630 12.214 -5.992 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -6.442 12.022 -4.719 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -4.628 12.671 -6.236 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.728 12.705 -7.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -5.298 14.919 -6.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.935 14.525 -6.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -5.870 14.492 -5.225 1.00 0.00 H new ATOM 749 N ASP A 49 -3.936 8.666 -7.409 1.00 0.00 N ATOM 750 CA ASP A 49 -2.481 8.773 -7.434 1.00 0.00 C ATOM 751 C ASP A 49 -1.822 7.538 -8.025 1.00 0.00 C ATOM 752 O ASP A 49 -1.152 7.617 -9.055 1.00 0.00 O ATOM 753 CB ASP A 49 -1.949 9.049 -6.035 1.00 0.00 C ATOM 754 CG ASP A 49 -2.179 10.485 -5.635 1.00 0.00 C ATOM 755 OD1 ASP A 49 -1.625 11.379 -6.306 1.00 0.00 O ATOM 756 OD2 ASP A 49 -2.918 10.723 -4.664 1.00 0.00 O ATOM 0 H ASP A 49 -4.322 8.231 -6.571 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.227 9.610 -8.084 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.438 8.387 -5.320 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.883 8.825 -5.998 1.00 0.00 H new ATOM 761 N GLY A 50 -2.016 6.400 -7.383 1.00 0.00 N ATOM 762 CA GLY A 50 -1.434 5.174 -7.878 1.00 0.00 C ATOM 763 C GLY A 50 -0.112 4.826 -7.231 1.00 0.00 C ATOM 764 O GLY A 50 0.492 3.811 -7.572 1.00 0.00 O ATOM 0 H GLY A 50 -2.565 6.303 -6.529 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.136 4.356 -7.713 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.290 5.259 -8.955 1.00 0.00 H new ATOM 768 N LYS A 51 0.344 5.650 -6.292 1.00 0.00 N ATOM 769 CA LYS A 51 1.602 5.379 -5.608 1.00 0.00 C ATOM 770 C LYS A 51 1.402 4.332 -4.521 1.00 0.00 C ATOM 771 O LYS A 51 0.648 4.544 -3.573 1.00 0.00 O ATOM 772 CB LYS A 51 2.205 6.654 -5.012 1.00 0.00 C ATOM 773 CG LYS A 51 2.929 7.526 -6.025 1.00 0.00 C ATOM 774 CD LYS A 51 1.994 8.429 -6.816 1.00 0.00 C ATOM 775 CE LYS A 51 1.570 9.652 -6.009 1.00 0.00 C ATOM 776 NZ LYS A 51 2.735 10.378 -5.432 1.00 0.00 N ATOM 0 H LYS A 51 -0.132 6.500 -5.991 1.00 0.00 H new ATOM 0 HA LYS A 51 2.303 4.993 -6.348 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.410 7.237 -4.548 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.902 6.379 -4.220 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.664 8.141 -5.506 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.479 6.888 -6.717 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.489 8.752 -7.732 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.110 7.865 -7.113 1.00 0.00 H new ATOM 0 HE2 LYS A 51 1.003 10.329 -6.649 1.00 0.00 H new ATOM 0 HE3 LYS A 51 0.903 9.341 -5.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.527 11.396 -5.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.919 10.030 -4.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.574 10.216 -6.025 1.00 0.00 H new ATOM 790 N TYR A 52 2.067 3.196 -4.680 1.00 0.00 N ATOM 791 CA TYR A 52 1.953 2.104 -3.734 1.00 0.00 C ATOM 792 C TYR A 52 3.293 1.402 -3.566 1.00 0.00 C ATOM 793 O TYR A 52 4.268 1.719 -4.255 1.00 0.00 O ATOM 794 CB TYR A 52 0.907 1.094 -4.232 1.00 0.00 C ATOM 795 CG TYR A 52 1.354 0.321 -5.463 1.00 0.00 C ATOM 796 CD1 TYR A 52 2.110 -0.842 -5.345 1.00 0.00 C ATOM 797 CD2 TYR A 52 1.046 0.768 -6.741 1.00 0.00 C ATOM 798 CE1 TYR A 52 2.543 -1.532 -6.459 1.00 0.00 C ATOM 799 CE2 TYR A 52 1.471 0.081 -7.860 1.00 0.00 C ATOM 800 CZ TYR A 52 2.219 -1.067 -7.715 1.00 0.00 C ATOM 801 OH TYR A 52 2.649 -1.746 -8.831 1.00 0.00 O ATOM 0 H TYR A 52 2.694 3.010 -5.462 1.00 0.00 H new ATOM 0 HA TYR A 52 1.643 2.510 -2.771 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.683 0.390 -3.431 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.018 1.623 -4.460 1.00 0.00 H new ATOM 0 HD1 TYR A 52 2.363 -1.212 -4.362 1.00 0.00 H new ATOM 0 HD2 TYR A 52 0.463 1.669 -6.862 1.00 0.00 H new ATOM 0 HE1 TYR A 52 3.132 -2.430 -6.347 1.00 0.00 H new ATOM 0 HE2 TYR A 52 1.218 0.442 -8.846 1.00 0.00 H new ATOM 0 HH TYR A 52 2.333 -1.285 -9.636 1.00 0.00 H new ATOM 811 N GLY A 53 3.318 0.433 -2.672 1.00 0.00 N ATOM 812 CA GLY A 53 4.511 -0.337 -2.434 1.00 0.00 C ATOM 813 C GLY A 53 4.189 -1.619 -1.714 1.00 0.00 C ATOM 814 O GLY A 53 3.088 -1.768 -1.186 1.00 0.00 O ATOM 0 H GLY A 53 2.519 0.164 -2.099 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.999 -0.561 -3.382 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.215 0.249 -1.844 1.00 0.00 H new ATOM 818 N PHE A 54 5.124 -2.556 -1.703 1.00 0.00 N ATOM 819 CA PHE A 54 4.883 -3.831 -1.049 1.00 0.00 C ATOM 820 C PHE A 54 5.533 -3.907 0.316 1.00 0.00 C ATOM 821 O PHE A 54 6.653 -3.432 0.517 1.00 0.00 O ATOM 822 CB PHE A 54 5.366 -4.978 -1.923 1.00 0.00 C ATOM 823 CG PHE A 54 4.683 -5.010 -3.257 1.00 0.00 C ATOM 824 CD1 PHE A 54 3.302 -5.066 -3.339 1.00 0.00 C ATOM 825 CD2 PHE A 54 5.418 -4.970 -4.425 1.00 0.00 C ATOM 826 CE1 PHE A 54 2.670 -5.078 -4.566 1.00 0.00 C ATOM 827 CE2 PHE A 54 4.794 -4.984 -5.653 1.00 0.00 C ATOM 828 CZ PHE A 54 3.417 -5.037 -5.725 1.00 0.00 C ATOM 0 H PHE A 54 6.044 -2.460 -2.133 1.00 0.00 H new ATOM 0 HA PHE A 54 3.806 -3.917 -0.904 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.442 -4.889 -2.071 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.192 -5.922 -1.407 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.714 -5.101 -2.434 1.00 0.00 H new ATOM 0 HD2 PHE A 54 6.496 -4.927 -4.375 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.592 -5.119 -4.619 1.00 0.00 H new ATOM 0 HE2 PHE A 54 5.382 -4.954 -6.558 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.925 -5.046 -6.687 1.00 0.00 H new ATOM 838 N CYS A 55 4.827 -4.537 1.237 1.00 0.00 N ATOM 839 CA CYS A 55 5.320 -4.721 2.585 1.00 0.00 C ATOM 840 C CYS A 55 5.946 -6.102 2.682 1.00 0.00 C ATOM 841 O CYS A 55 5.257 -7.111 2.540 1.00 0.00 O ATOM 842 CB CYS A 55 4.174 -4.565 3.586 1.00 0.00 C ATOM 843 SG CYS A 55 3.176 -3.057 3.319 1.00 0.00 S ATOM 0 H CYS A 55 3.902 -4.933 1.071 1.00 0.00 H new ATOM 0 HA CYS A 55 6.071 -3.968 2.821 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.524 -5.438 3.522 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.584 -4.546 4.596 1.00 0.00 H new