USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 346 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 48 CYS SG : rot 173:sc= -2.5 USER MOD Set 1.2: A 51 CYS SG : rot -60:sc= 0.67! USER MOD Set 1.3: A 64 HIS : no HD1:sc= 0.219 K(o=-1.6,f=-5.7) USER MOD Set 2.1: A 20 CYS SG : rot 169:sc= -1.03 USER MOD Set 2.2: A 23 CYS SG : rot 180:sc= -0.0482 USER MOD Set 2.3: A 36 HIS : no HD1:sc= -1.66! K(o=-2.7!,f=-1.7) USER MOD Set 3.1: A 16 LYS NZ :NH3+ -160:sc= 0.855 (180deg=0) USER MOD Set 3.2: A 26 SER OG : rot -100:sc= 0.0761 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -4.29! C(o=-4.3!,f=-4!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -165:sc=-0.00509 (180deg=-0.266) USER MOD Single : A 32 ASN : amide:sc= -1.5 K(o=-1.5,f=-2.3!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -1.32 K(o=-1.3,f=-10!) USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 56 ASN : amide:sc= -0.026 K(o=-0.026,f=-1.8!) USER MOD Single : A 60 ASN : amide:sc= -1.99 K(o=-2,f=-2.5!) USER MOD Single : A 62 LYS NZ :NH3+ -166:sc= -0.908 (180deg=-1.58) USER MOD Single : A 63 THR OG1 : rot 81:sc= 0.618 USER MOD Single : A 65 THR OG1 : rot -8:sc= 0.866 USER MOD ----------------------------------------------------------------- ATOM 73 N LYS A 16 43.973 -11.231 16.366 1.00 1.00 N ATOM 74 CA LYS A 16 43.077 -10.532 15.432 1.00 1.00 C ATOM 75 C LYS A 16 43.767 -10.367 14.074 1.00 1.00 C ATOM 76 O LYS A 16 44.009 -9.246 13.625 1.00 1.00 O ATOM 77 CB LYS A 16 42.711 -9.147 15.986 1.00 1.00 C ATOM 78 CG LYS A 16 41.916 -9.293 17.300 1.00 1.00 C ATOM 79 CD LYS A 16 41.852 -7.947 18.048 1.00 1.00 C ATOM 80 CE LYS A 16 41.390 -6.818 17.113 1.00 1.00 C ATOM 81 NZ LYS A 16 40.949 -5.650 17.929 1.00 1.00 N ATOM 0 HA LYS A 16 42.169 -11.123 15.311 1.00 1.00 H new ATOM 0 HB2 LYS A 16 43.617 -8.567 16.163 1.00 1.00 H new ATOM 0 HB3 LYS A 16 42.119 -8.599 15.253 1.00 1.00 H new ATOM 0 HG2 LYS A 16 40.907 -9.643 17.084 1.00 1.00 H new ATOM 0 HG3 LYS A 16 42.386 -10.045 17.934 1.00 1.00 H new ATOM 0 HD2 LYS A 16 41.167 -8.028 18.892 1.00 1.00 H new ATOM 0 HD3 LYS A 16 42.834 -7.707 18.456 1.00 1.00 H new ATOM 0 HE2 LYS A 16 42.203 -6.525 16.448 1.00 1.00 H new ATOM 0 HE3 LYS A 16 40.572 -7.165 16.482 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 40.336 -5.037 17.355 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 40.421 -5.986 18.760 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 41.782 -5.111 18.243 1.00 1.00 H new ATOM 95 N PRO A 17 44.085 -11.443 13.407 1.00 1.00 N ATOM 96 CA PRO A 17 44.760 -11.380 12.076 1.00 1.00 C ATOM 97 C PRO A 17 43.808 -10.937 10.962 1.00 1.00 C ATOM 98 O PRO A 17 44.240 -10.516 9.890 1.00 1.00 O ATOM 99 CB PRO A 17 45.273 -12.821 11.865 1.00 1.00 C ATOM 100 CG PRO A 17 44.313 -13.683 12.633 1.00 1.00 C ATOM 101 CD PRO A 17 43.854 -12.842 13.837 1.00 1.00 C ATOM 0 HA PRO A 17 45.560 -10.640 12.047 1.00 1.00 H new ATOM 0 HB2 PRO A 17 45.285 -13.086 10.808 1.00 1.00 H new ATOM 0 HB3 PRO A 17 46.292 -12.937 12.234 1.00 1.00 H new ATOM 0 HG2 PRO A 17 43.464 -13.970 12.012 1.00 1.00 H new ATOM 0 HG3 PRO A 17 44.794 -14.604 12.962 1.00 1.00 H new ATOM 0 HD2 PRO A 17 42.804 -13.019 14.071 1.00 1.00 H new ATOM 0 HD3 PRO A 17 44.425 -13.083 14.733 1.00 1.00 H new ATOM 109 N TYR A 18 42.507 -11.033 11.222 1.00 1.00 N ATOM 110 CA TYR A 18 41.505 -10.653 10.223 1.00 1.00 C ATOM 111 C TYR A 18 41.030 -9.231 10.452 1.00 1.00 C ATOM 112 O TYR A 18 40.293 -8.947 11.397 1.00 1.00 O ATOM 113 CB TYR A 18 40.321 -11.619 10.311 1.00 1.00 C ATOM 114 CG TYR A 18 40.767 -13.013 9.914 1.00 1.00 C ATOM 115 CD1 TYR A 18 40.877 -13.351 8.559 1.00 1.00 C ATOM 116 CD2 TYR A 18 41.065 -13.966 10.898 1.00 1.00 C ATOM 117 CE1 TYR A 18 41.285 -14.638 8.190 1.00 1.00 C ATOM 118 CE2 TYR A 18 41.475 -15.251 10.527 1.00 1.00 C ATOM 119 CZ TYR A 18 41.584 -15.587 9.173 1.00 1.00 C ATOM 120 OH TYR A 18 41.983 -16.856 8.805 1.00 1.00 O ATOM 0 H TYR A 18 42.122 -11.367 12.106 1.00 1.00 H new ATOM 0 HA TYR A 18 41.954 -10.705 9.231 1.00 1.00 H new ATOM 0 HB2 TYR A 18 39.923 -11.629 11.326 1.00 1.00 H new ATOM 0 HB3 TYR A 18 39.517 -11.284 9.656 1.00 1.00 H new ATOM 0 HD1 TYR A 18 40.647 -12.619 7.799 1.00 1.00 H new ATOM 0 HD2 TYR A 18 40.978 -13.708 11.943 1.00 1.00 H new ATOM 0 HE1 TYR A 18 41.369 -14.899 7.145 1.00 1.00 H new ATOM 0 HE2 TYR A 18 41.707 -15.984 11.286 1.00 1.00 H new ATOM 0 HH TYR A 18 42.153 -17.391 9.608 1.00 1.00 H new ATOM 130 N LYS A 19 41.451 -8.320 9.581 1.00 1.00 N ATOM 131 CA LYS A 19 41.061 -6.917 9.698 1.00 1.00 C ATOM 132 C LYS A 19 40.784 -6.346 8.318 1.00 1.00 C ATOM 133 O LYS A 19 41.339 -6.794 7.314 1.00 1.00 O ATOM 134 CB LYS A 19 42.182 -6.116 10.380 1.00 1.00 C ATOM 135 CG LYS A 19 42.684 -6.882 11.615 1.00 1.00 C ATOM 136 CD LYS A 19 43.734 -6.054 12.381 1.00 1.00 C ATOM 137 CE LYS A 19 45.055 -5.985 11.596 1.00 1.00 C ATOM 138 NZ LYS A 19 46.135 -5.467 12.490 1.00 1.00 N ATOM 0 H LYS A 19 42.060 -8.525 8.789 1.00 1.00 H new ATOM 0 HA LYS A 19 40.157 -6.847 10.303 1.00 1.00 H new ATOM 0 HB2 LYS A 19 43.003 -5.953 9.682 1.00 1.00 H new ATOM 0 HB3 LYS A 19 41.814 -5.133 10.674 1.00 1.00 H new ATOM 0 HG2 LYS A 19 41.845 -7.112 12.272 1.00 1.00 H new ATOM 0 HG3 LYS A 19 43.118 -7.833 11.307 1.00 1.00 H new ATOM 0 HD2 LYS A 19 43.355 -5.047 12.552 1.00 1.00 H new ATOM 0 HD3 LYS A 19 43.911 -6.499 13.360 1.00 1.00 H new ATOM 0 HE2 LYS A 19 45.320 -6.973 11.221 1.00 1.00 H new ATOM 0 HE3 LYS A 19 44.942 -5.335 10.729 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 47.030 -5.419 11.962 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 45.881 -4.517 12.827 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 46.247 -6.104 13.304 1.00 1.00 H new ATOM 152 N CYS A 20 39.912 -5.345 8.253 1.00 1.00 N ATOM 153 CA CYS A 20 39.566 -4.728 6.981 1.00 1.00 C ATOM 154 C CYS A 20 40.622 -3.710 6.558 1.00 1.00 C ATOM 155 O CYS A 20 40.628 -2.568 7.019 1.00 1.00 O ATOM 156 CB CYS A 20 38.212 -4.038 7.116 1.00 1.00 C ATOM 157 SG CYS A 20 37.805 -3.198 5.571 1.00 1.00 S ATOM 0 H CYS A 20 39.435 -4.947 9.062 1.00 1.00 H new ATOM 0 HA CYS A 20 39.519 -5.504 6.216 1.00 1.00 H new ATOM 0 HB2 CYS A 20 37.442 -4.770 7.358 1.00 1.00 H new ATOM 0 HB3 CYS A 20 38.238 -3.320 7.936 1.00 1.00 H new ATOM 0 HG CYS A 20 36.565 -2.808 5.603 1.00 1.00 H new ATOM 162 N ASP A 21 41.507 -4.124 5.656 1.00 1.00 N ATOM 163 CA ASP A 21 42.559 -3.238 5.159 1.00 1.00 C ATOM 164 C ASP A 21 41.935 -1.985 4.539 1.00 1.00 C ATOM 165 O ASP A 21 42.499 -0.893 4.584 1.00 1.00 O ATOM 166 CB ASP A 21 43.407 -3.970 4.113 1.00 1.00 C ATOM 167 CG ASP A 21 44.496 -3.049 3.571 1.00 1.00 C ATOM 168 OD1 ASP A 21 45.337 -2.634 4.351 1.00 1.00 O ATOM 169 OD2 ASP A 21 44.469 -2.772 2.382 1.00 1.00 O ATOM 0 H ASP A 21 41.519 -5.062 5.255 1.00 1.00 H new ATOM 0 HA ASP A 21 43.198 -2.943 5.991 1.00 1.00 H new ATOM 0 HB2 ASP A 21 43.860 -4.856 4.558 1.00 1.00 H new ATOM 0 HB3 ASP A 21 42.772 -4.313 3.296 1.00 1.00 H new ATOM 174 N ARG A 22 40.750 -2.136 3.955 1.00 1.00 N ATOM 175 CA ARG A 22 40.054 -1.013 3.324 1.00 1.00 C ATOM 176 C ARG A 22 39.575 -0.019 4.383 1.00 1.00 C ATOM 177 O ARG A 22 39.300 1.143 4.087 1.00 1.00 O ATOM 178 CB ARG A 22 38.851 -1.530 2.518 1.00 1.00 C ATOM 179 CG ARG A 22 39.265 -2.671 1.566 1.00 1.00 C ATOM 180 CD ARG A 22 40.198 -2.151 0.467 1.00 1.00 C ATOM 181 NE ARG A 22 40.385 -3.176 -0.564 1.00 1.00 N ATOM 182 CZ ARG A 22 41.489 -3.230 -1.312 1.00 1.00 C ATOM 183 NH1 ARG A 22 42.445 -2.355 -1.133 1.00 1.00 N ATOM 184 NH2 ARG A 22 41.607 -4.158 -2.224 1.00 1.00 N ATOM 0 H ARG A 22 40.250 -3.023 3.904 1.00 1.00 H new ATOM 0 HA ARG A 22 40.748 -0.506 2.654 1.00 1.00 H new ATOM 0 HB2 ARG A 22 38.078 -1.885 3.200 1.00 1.00 H new ATOM 0 HB3 ARG A 22 38.417 -0.712 1.943 1.00 1.00 H new ATOM 0 HG2 ARG A 22 39.764 -3.459 2.130 1.00 1.00 H new ATOM 0 HG3 ARG A 22 38.377 -3.115 1.116 1.00 1.00 H new ATOM 0 HD2 ARG A 22 39.780 -1.248 0.021 1.00 1.00 H new ATOM 0 HD3 ARG A 22 41.161 -1.877 0.897 1.00 1.00 H new ATOM 0 HE ARG A 22 39.651 -3.868 -0.714 1.00 1.00 H new ATOM 0 HH11 ARG A 22 42.347 -1.631 -0.421 1.00 1.00 H new ATOM 0 HH12 ARG A 22 43.288 -2.397 -1.705 1.00 1.00 H new ATOM 0 HH21 ARG A 22 40.858 -4.836 -2.361 1.00 1.00 H new ATOM 0 HH22 ARG A 22 42.448 -4.204 -2.799 1.00 1.00 H new ATOM 198 N CYS A 23 39.478 -0.484 5.624 1.00 1.00 N ATOM 199 CA CYS A 23 39.034 0.356 6.743 1.00 1.00 C ATOM 200 C CYS A 23 39.962 0.170 7.935 1.00 1.00 C ATOM 201 O CYS A 23 41.078 -0.334 7.808 1.00 1.00 O ATOM 202 CB CYS A 23 37.597 -0.014 7.127 1.00 1.00 C ATOM 203 SG CYS A 23 36.481 0.459 5.784 1.00 1.00 S ATOM 0 H CYS A 23 39.701 -1.444 5.887 1.00 1.00 H new ATOM 0 HA CYS A 23 39.062 1.403 6.440 1.00 1.00 H new ATOM 0 HB2 CYS A 23 37.523 -1.085 7.317 1.00 1.00 H new ATOM 0 HB3 CYS A 23 37.312 0.494 8.048 1.00 1.00 H new ATOM 0 HG CYS A 23 35.260 0.145 6.103 1.00 1.00 H new ATOM 208 N GLN A 24 39.514 0.588 9.115 1.00 1.00 N ATOM 209 CA GLN A 24 40.313 0.478 10.343 1.00 1.00 C ATOM 210 C GLN A 24 39.735 -0.568 11.295 1.00 1.00 C ATOM 211 O GLN A 24 40.322 -0.830 12.344 1.00 1.00 O ATOM 212 CB GLN A 24 40.376 1.842 11.052 1.00 1.00 C ATOM 213 CG GLN A 24 38.959 2.408 11.264 1.00 1.00 C ATOM 214 CD GLN A 24 38.379 2.917 9.946 1.00 1.00 C ATOM 215 OE1 GLN A 24 39.035 3.666 9.222 1.00 1.00 O ATOM 216 NE2 GLN A 24 37.178 2.551 9.587 1.00 1.00 N ATOM 0 H GLN A 24 38.596 1.010 9.253 1.00 1.00 H new ATOM 0 HA GLN A 24 41.317 0.162 10.060 1.00 1.00 H new ATOM 0 HB2 GLN A 24 40.879 1.736 12.013 1.00 1.00 H new ATOM 0 HB3 GLN A 24 40.967 2.540 10.459 1.00 1.00 H new ATOM 0 HG2 GLN A 24 38.311 1.635 11.678 1.00 1.00 H new ATOM 0 HG3 GLN A 24 38.991 3.220 11.991 1.00 1.00 H new ATOM 0 HE21 GLN A 24 36.634 1.930 10.186 1.00 1.00 H new ATOM 0 HE22 GLN A 24 36.784 2.886 8.708 1.00 1.00 H new ATOM 225 N ALA A 25 38.604 -1.166 10.940 1.00 1.00 N ATOM 226 CA ALA A 25 37.960 -2.176 11.775 1.00 1.00 C ATOM 227 C ALA A 25 38.787 -3.453 11.841 1.00 1.00 C ATOM 228 O ALA A 25 39.441 -3.851 10.875 1.00 1.00 O ATOM 229 CB ALA A 25 36.577 -2.507 11.215 1.00 1.00 C ATOM 0 H ALA A 25 38.109 -0.967 10.071 1.00 1.00 H new ATOM 0 HA ALA A 25 37.871 -1.767 12.782 1.00 1.00 H new ATOM 0 HB1 ALA A 25 36.101 -3.261 11.842 1.00 1.00 H new ATOM 0 HB2 ALA A 25 35.964 -1.606 11.203 1.00 1.00 H new ATOM 0 HB3 ALA A 25 36.678 -2.891 10.200 1.00 1.00 H new ATOM 235 N SER A 26 38.768 -4.111 12.995 1.00 1.00 N ATOM 236 CA SER A 26 39.516 -5.363 13.201 1.00 1.00 C ATOM 237 C SER A 26 38.569 -6.517 13.525 1.00 1.00 C ATOM 238 O SER A 26 37.574 -6.344 14.229 1.00 1.00 O ATOM 239 CB SER A 26 40.514 -5.191 14.339 1.00 1.00 C ATOM 240 OG SER A 26 39.811 -4.988 15.557 1.00 1.00 O ATOM 0 H SER A 26 38.241 -3.802 13.812 1.00 1.00 H new ATOM 0 HA SER A 26 40.048 -5.597 12.279 1.00 1.00 H new ATOM 0 HB2 SER A 26 41.150 -6.073 14.416 1.00 1.00 H new ATOM 0 HB3 SER A 26 41.168 -4.343 14.138 1.00 1.00 H new ATOM 0 HG SER A 26 39.800 -4.032 15.773 1.00 1.00 H new ATOM 246 N PHE A 27 38.871 -7.700 13.002 1.00 1.00 N ATOM 247 CA PHE A 27 38.043 -8.901 13.226 1.00 1.00 C ATOM 248 C PHE A 27 38.888 -10.114 13.623 1.00 1.00 C ATOM 249 O PHE A 27 40.044 -10.252 13.224 1.00 1.00 O ATOM 250 CB PHE A 27 37.259 -9.218 11.947 1.00 1.00 C ATOM 251 CG PHE A 27 36.304 -8.078 11.631 1.00 1.00 C ATOM 252 CD1 PHE A 27 35.099 -7.963 12.337 1.00 1.00 C ATOM 253 CD2 PHE A 27 36.615 -7.144 10.629 1.00 1.00 C ATOM 254 CE1 PHE A 27 34.211 -6.919 12.045 1.00 1.00 C ATOM 255 CE2 PHE A 27 35.726 -6.100 10.338 1.00 1.00 C ATOM 256 CZ PHE A 27 34.522 -5.989 11.047 1.00 1.00 C ATOM 0 H PHE A 27 39.688 -7.863 12.414 1.00 1.00 H new ATOM 0 HA PHE A 27 37.361 -8.691 14.050 1.00 1.00 H new ATOM 0 HB2 PHE A 27 37.948 -9.368 11.116 1.00 1.00 H new ATOM 0 HB3 PHE A 27 36.702 -10.147 12.072 1.00 1.00 H new ATOM 0 HD1 PHE A 27 34.854 -8.680 13.107 1.00 1.00 H new ATOM 0 HD2 PHE A 27 37.542 -7.230 10.081 1.00 1.00 H new ATOM 0 HE1 PHE A 27 33.284 -6.832 12.592 1.00 1.00 H new ATOM 0 HE2 PHE A 27 35.968 -5.382 9.568 1.00 1.00 H new ATOM 0 HZ PHE A 27 33.835 -5.186 10.823 1.00 1.00 H new ATOM 266 N ARG A 28 38.288 -11.000 14.409 1.00 1.00 N ATOM 267 CA ARG A 28 38.959 -12.222 14.866 1.00 1.00 C ATOM 268 C ARG A 28 38.615 -13.412 13.967 1.00 1.00 C ATOM 269 O ARG A 28 39.332 -14.413 13.950 1.00 1.00 O ATOM 270 CB ARG A 28 38.546 -12.516 16.311 1.00 1.00 C ATOM 271 CG ARG A 28 39.265 -13.774 16.812 1.00 1.00 C ATOM 272 CD ARG A 28 39.038 -13.949 18.311 1.00 1.00 C ATOM 273 NE ARG A 28 39.669 -15.187 18.755 1.00 1.00 N ATOM 274 CZ ARG A 28 39.432 -15.694 19.957 1.00 1.00 C ATOM 275 NH1 ARG A 28 38.616 -15.084 20.772 1.00 1.00 N ATOM 276 NH2 ARG A 28 40.016 -16.804 20.322 1.00 1.00 N ATOM 0 H ARG A 28 37.331 -10.898 14.748 1.00 1.00 H new ATOM 0 HA ARG A 28 40.037 -12.067 14.815 1.00 1.00 H new ATOM 0 HB2 ARG A 28 38.792 -11.667 16.949 1.00 1.00 H new ATOM 0 HB3 ARG A 28 37.467 -12.656 16.369 1.00 1.00 H new ATOM 0 HG2 ARG A 28 38.897 -14.649 16.277 1.00 1.00 H new ATOM 0 HG3 ARG A 28 40.332 -13.699 16.605 1.00 1.00 H new ATOM 0 HD2 ARG A 28 39.454 -13.101 18.854 1.00 1.00 H new ATOM 0 HD3 ARG A 28 37.970 -13.974 18.528 1.00 1.00 H new ATOM 0 HE ARG A 28 40.307 -15.674 18.126 1.00 1.00 H new ATOM 0 HH11 ARG A 28 38.161 -14.218 20.484 1.00 1.00 H new ATOM 0 HH12 ARG A 28 38.433 -15.473 21.697 1.00 1.00 H new ATOM 0 HH21 ARG A 28 40.653 -17.279 19.683 1.00 1.00 H new ATOM 0 HH22 ARG A 28 39.835 -17.196 21.246 1.00 1.00 H new ATOM 290 N TYR A 29 37.517 -13.308 13.225 1.00 1.00 N ATOM 291 CA TYR A 29 37.066 -14.393 12.334 1.00 1.00 C ATOM 292 C TYR A 29 37.129 -13.963 10.870 1.00 1.00 C ATOM 293 O TYR A 29 36.888 -12.804 10.531 1.00 1.00 O ATOM 294 CB TYR A 29 35.623 -14.755 12.689 1.00 1.00 C ATOM 295 CG TYR A 29 35.541 -15.081 14.168 1.00 1.00 C ATOM 296 CD1 TYR A 29 35.469 -14.035 15.094 1.00 1.00 C ATOM 297 CD2 TYR A 29 35.541 -16.411 14.619 1.00 1.00 C ATOM 298 CE1 TYR A 29 35.394 -14.306 16.463 1.00 1.00 C ATOM 299 CE2 TYR A 29 35.465 -16.684 15.995 1.00 1.00 C ATOM 300 CZ TYR A 29 35.391 -15.630 16.917 1.00 1.00 C ATOM 301 OH TYR A 29 35.313 -15.896 18.271 1.00 1.00 O ATOM 0 H TYR A 29 36.916 -12.484 13.217 1.00 1.00 H new ATOM 0 HA TYR A 29 37.723 -15.253 12.469 1.00 1.00 H new ATOM 0 HB2 TYR A 29 34.958 -13.925 12.450 1.00 1.00 H new ATOM 0 HB3 TYR A 29 35.293 -15.609 12.097 1.00 1.00 H new ATOM 0 HD1 TYR A 29 35.471 -13.012 14.749 1.00 1.00 H new ATOM 0 HD2 TYR A 29 35.599 -17.223 13.909 1.00 1.00 H new ATOM 0 HE1 TYR A 29 35.338 -13.493 17.172 1.00 1.00 H new ATOM 0 HE2 TYR A 29 35.464 -17.706 16.343 1.00 1.00 H new ATOM 0 HH TYR A 29 35.321 -16.865 18.415 1.00 1.00 H new ATOM 311 N LYS A 30 37.454 -14.910 9.996 1.00 1.00 N ATOM 312 CA LYS A 30 37.551 -14.636 8.564 1.00 1.00 C ATOM 313 C LYS A 30 36.185 -14.301 7.977 1.00 1.00 C ATOM 314 O LYS A 30 36.069 -13.433 7.113 1.00 1.00 O ATOM 315 CB LYS A 30 38.139 -15.850 7.838 1.00 1.00 C ATOM 316 CG LYS A 30 38.383 -15.509 6.363 1.00 1.00 C ATOM 317 CD LYS A 30 39.093 -16.680 5.682 1.00 1.00 C ATOM 318 CE LYS A 30 39.370 -16.337 4.214 1.00 1.00 C ATOM 319 NZ LYS A 30 38.080 -16.265 3.468 1.00 1.00 N ATOM 0 H LYS A 30 37.655 -15.876 10.254 1.00 1.00 H new ATOM 0 HA LYS A 30 38.206 -13.776 8.427 1.00 1.00 H new ATOM 0 HB2 LYS A 30 39.075 -16.149 8.311 1.00 1.00 H new ATOM 0 HB3 LYS A 30 37.457 -16.697 7.916 1.00 1.00 H new ATOM 0 HG2 LYS A 30 37.436 -15.304 5.864 1.00 1.00 H new ATOM 0 HG3 LYS A 30 38.988 -14.606 6.282 1.00 1.00 H new ATOM 0 HD2 LYS A 30 40.029 -16.899 6.197 1.00 1.00 H new ATOM 0 HD3 LYS A 30 38.477 -17.577 5.745 1.00 1.00 H new ATOM 0 HE2 LYS A 30 39.896 -15.385 4.145 1.00 1.00 H new ATOM 0 HE3 LYS A 30 40.018 -17.092 3.769 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 38.269 -16.287 2.445 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 37.483 -17.076 3.727 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 37.588 -15.382 3.710 1.00 1.00 H new ATOM 333 N GLY A 31 35.143 -14.986 8.439 1.00 1.00 N ATOM 334 CA GLY A 31 33.790 -14.753 7.949 1.00 1.00 C ATOM 335 C GLY A 31 33.347 -13.339 8.280 1.00 1.00 C ATOM 336 O GLY A 31 32.660 -12.688 7.493 1.00 1.00 O ATOM 0 H GLY A 31 35.211 -15.709 9.155 1.00 1.00 H new ATOM 0 HA2 GLY A 31 33.754 -14.910 6.871 1.00 1.00 H new ATOM 0 HA3 GLY A 31 33.104 -15.471 8.399 1.00 1.00 H new ATOM 340 N ASN A 32 33.750 -12.860 9.452 1.00 1.00 N ATOM 341 CA ASN A 32 33.398 -11.519 9.879 1.00 1.00 C ATOM 342 C ASN A 32 34.007 -10.505 8.916 1.00 1.00 C ATOM 343 O ASN A 32 33.382 -9.503 8.569 1.00 1.00 O ATOM 344 CB ASN A 32 33.911 -11.272 11.306 1.00 1.00 C ATOM 345 CG ASN A 32 33.064 -12.045 12.315 1.00 1.00 C ATOM 346 OD1 ASN A 32 31.966 -12.497 11.992 1.00 1.00 O ATOM 347 ND2 ASN A 32 33.508 -12.221 13.528 1.00 1.00 N ATOM 0 H ASN A 32 34.319 -13.382 10.119 1.00 1.00 H new ATOM 0 HA ASN A 32 32.314 -11.409 9.876 1.00 1.00 H new ATOM 0 HB2 ASN A 32 34.953 -11.581 11.384 1.00 1.00 H new ATOM 0 HB3 ASN A 32 33.877 -10.206 11.533 1.00 1.00 H new ATOM 0 HD21 ASN A 32 32.945 -12.733 14.208 1.00 1.00 H new ATOM 0 HD22 ASN A 32 34.418 -11.847 13.797 1.00 1.00 H new ATOM 354 N LEU A 33 35.234 -10.775 8.481 1.00 1.00 N ATOM 355 CA LEU A 33 35.929 -9.889 7.564 1.00 1.00 C ATOM 356 C LEU A 33 35.180 -9.837 6.238 1.00 1.00 C ATOM 357 O LEU A 33 34.986 -8.772 5.651 1.00 1.00 O ATOM 358 CB LEU A 33 37.382 -10.393 7.354 1.00 1.00 C ATOM 359 CG LEU A 33 38.350 -9.219 7.103 1.00 1.00 C ATOM 360 CD1 LEU A 33 39.740 -9.759 6.740 1.00 1.00 C ATOM 361 CD2 LEU A 33 37.833 -8.310 5.971 1.00 1.00 C ATOM 0 H LEU A 33 35.765 -11.603 8.752 1.00 1.00 H new ATOM 0 HA LEU A 33 35.967 -8.883 7.982 1.00 1.00 H new ATOM 0 HB2 LEU A 33 37.706 -10.953 8.231 1.00 1.00 H new ATOM 0 HB3 LEU A 33 37.413 -11.080 6.508 1.00 1.00 H new ATOM 0 HG LEU A 33 38.415 -8.628 8.016 1.00 1.00 H new ATOM 0 HD11 LEU A 33 40.420 -8.925 6.564 1.00 1.00 H new ATOM 0 HD12 LEU A 33 40.119 -10.369 7.560 1.00 1.00 H new ATOM 0 HD13 LEU A 33 39.670 -10.367 5.838 1.00 1.00 H new ATOM 0 HD21 LEU A 33 38.534 -7.490 5.814 1.00 1.00 H new ATOM 0 HD22 LEU A 33 37.741 -8.889 5.052 1.00 1.00 H new ATOM 0 HD23 LEU A 33 36.858 -7.907 6.245 1.00 1.00 H new ATOM 373 N ALA A 34 34.755 -11.003 5.762 1.00 1.00 N ATOM 374 CA ALA A 34 34.022 -11.098 4.512 1.00 1.00 C ATOM 375 C ALA A 34 32.653 -10.461 4.679 1.00 1.00 C ATOM 376 O ALA A 34 32.132 -9.821 3.766 1.00 1.00 O ATOM 377 CB ALA A 34 33.871 -12.563 4.098 1.00 1.00 C ATOM 0 H ALA A 34 34.908 -11.897 6.228 1.00 1.00 H new ATOM 0 HA ALA A 34 34.573 -10.572 3.733 1.00 1.00 H new ATOM 0 HB1 ALA A 34 33.320 -12.621 3.159 1.00 1.00 H new ATOM 0 HB2 ALA A 34 34.858 -13.008 3.967 1.00 1.00 H new ATOM 0 HB3 ALA A 34 33.328 -13.106 4.872 1.00 1.00 H new ATOM 383 N SER A 35 32.070 -10.629 5.861 1.00 1.00 N ATOM 384 CA SER A 35 30.761 -10.061 6.149 1.00 1.00 C ATOM 385 C SER A 35 30.817 -8.554 5.970 1.00 1.00 C ATOM 386 O SER A 35 29.908 -7.949 5.400 1.00 1.00 O ATOM 387 CB SER A 35 30.347 -10.392 7.578 1.00 1.00 C ATOM 388 OG SER A 35 29.041 -9.884 7.818 1.00 1.00 O ATOM 0 H SER A 35 32.483 -11.153 6.633 1.00 1.00 H new ATOM 0 HA SER A 35 30.028 -10.486 5.463 1.00 1.00 H new ATOM 0 HB2 SER A 35 30.364 -11.471 7.733 1.00 1.00 H new ATOM 0 HB3 SER A 35 31.054 -9.957 8.284 1.00 1.00 H new ATOM 0 HG SER A 35 28.771 -10.096 8.736 1.00 1.00 H new ATOM 394 N HIS A 36 31.897 -7.942 6.445 1.00 1.00 N ATOM 395 CA HIS A 36 32.089 -6.502 6.329 1.00 1.00 C ATOM 396 C HIS A 36 32.267 -6.096 4.869 1.00 1.00 C ATOM 397 O HIS A 36 31.817 -5.026 4.460 1.00 1.00 O ATOM 398 CB HIS A 36 33.324 -6.082 7.145 1.00 1.00 C ATOM 399 CG HIS A 36 33.644 -4.626 6.904 1.00 1.00 C ATOM 400 ND1 HIS A 36 33.459 -3.643 7.865 1.00 1.00 N ATOM 401 CD2 HIS A 36 34.150 -3.984 5.803 1.00 1.00 C ATOM 402 CE1 HIS A 36 33.850 -2.471 7.325 1.00 1.00 C ATOM 403 NE2 HIS A 36 34.282 -2.623 6.068 1.00 1.00 N ATOM 0 H HIS A 36 32.659 -8.427 6.918 1.00 1.00 H new ATOM 0 HA HIS A 36 31.205 -5.998 6.719 1.00 1.00 H new ATOM 0 HB2 HIS A 36 33.141 -6.250 8.206 1.00 1.00 H new ATOM 0 HB3 HIS A 36 34.178 -6.699 6.867 1.00 1.00 H new ATOM 0 HD2 HIS A 36 34.408 -4.462 4.870 1.00 1.00 H new ATOM 0 HE1 HIS A 36 33.818 -1.525 7.844 1.00 1.00 H new ATOM 0 HE2 HIS A 36 34.632 -1.899 5.440 1.00 1.00 H new ATOM 411 N LYS A 37 32.927 -6.941 4.085 1.00 1.00 N ATOM 412 CA LYS A 37 33.166 -6.644 2.672 1.00 1.00 C ATOM 413 C LYS A 37 31.870 -6.248 1.962 1.00 1.00 C ATOM 414 O LYS A 37 31.884 -5.514 0.974 1.00 1.00 O ATOM 415 CB LYS A 37 33.795 -7.867 1.972 1.00 1.00 C ATOM 416 CG LYS A 37 34.458 -7.453 0.628 1.00 1.00 C ATOM 417 CD LYS A 37 35.899 -6.966 0.859 1.00 1.00 C ATOM 418 CE LYS A 37 36.548 -6.628 -0.484 1.00 1.00 C ATOM 419 NZ LYS A 37 37.942 -6.160 -0.247 1.00 1.00 N ATOM 0 H LYS A 37 33.306 -7.834 4.399 1.00 1.00 H new ATOM 0 HA LYS A 37 33.855 -5.802 2.617 1.00 1.00 H new ATOM 0 HB2 LYS A 37 34.540 -8.322 2.625 1.00 1.00 H new ATOM 0 HB3 LYS A 37 33.029 -8.620 1.788 1.00 1.00 H new ATOM 0 HG2 LYS A 37 34.461 -8.300 -0.058 1.00 1.00 H new ATOM 0 HG3 LYS A 37 33.873 -6.663 0.157 1.00 1.00 H new ATOM 0 HD2 LYS A 37 35.898 -6.088 1.505 1.00 1.00 H new ATOM 0 HD3 LYS A 37 36.477 -7.737 1.370 1.00 1.00 H new ATOM 0 HE2 LYS A 37 36.551 -7.505 -1.132 1.00 1.00 H new ATOM 0 HE3 LYS A 37 35.974 -5.856 -0.995 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 38.390 -5.928 -1.157 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 37.926 -5.313 0.357 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 38.485 -6.911 0.225 1.00 1.00 H new ATOM 552 N TYR A 46 27.969 4.850 -12.507 1.00 1.00 N ATOM 553 CA TYR A 46 27.284 5.927 -13.246 1.00 1.00 C ATOM 554 C TYR A 46 26.204 6.576 -12.393 1.00 1.00 C ATOM 555 O TYR A 46 25.480 5.908 -11.654 1.00 1.00 O ATOM 556 CB TYR A 46 26.657 5.356 -14.518 1.00 1.00 C ATOM 557 CG TYR A 46 27.748 4.729 -15.362 1.00 1.00 C ATOM 558 CD1 TYR A 46 28.526 5.528 -16.208 1.00 1.00 C ATOM 559 CD2 TYR A 46 27.991 3.350 -15.285 1.00 1.00 C ATOM 560 CE1 TYR A 46 29.544 4.951 -16.979 1.00 1.00 C ATOM 561 CE2 TYR A 46 29.012 2.774 -16.054 1.00 1.00 C ATOM 562 CZ TYR A 46 29.788 3.575 -16.901 1.00 1.00 C ATOM 563 OH TYR A 46 30.796 3.010 -17.659 1.00 1.00 O ATOM 0 HA TYR A 46 28.021 6.688 -13.504 1.00 1.00 H new ATOM 0 HB2 TYR A 46 25.901 4.612 -14.265 1.00 1.00 H new ATOM 0 HB3 TYR A 46 26.154 6.145 -15.077 1.00 1.00 H new ATOM 0 HD1 TYR A 46 28.341 6.591 -16.267 1.00 1.00 H new ATOM 0 HD2 TYR A 46 27.392 2.732 -14.633 1.00 1.00 H new ATOM 0 HE1 TYR A 46 30.141 5.569 -17.634 1.00 1.00 H new ATOM 0 HE2 TYR A 46 29.200 1.712 -15.993 1.00 1.00 H new ATOM 0 HH TYR A 46 30.834 2.046 -17.487 1.00 1.00 H new ATOM 573 N ARG A 47 26.096 7.896 -12.497 1.00 1.00 N ATOM 574 CA ARG A 47 25.102 8.668 -11.745 1.00 1.00 C ATOM 575 C ARG A 47 24.480 9.727 -12.644 1.00 1.00 C ATOM 576 O ARG A 47 25.174 10.550 -13.243 1.00 1.00 O ATOM 577 CB ARG A 47 25.759 9.315 -10.524 1.00 1.00 C ATOM 578 CG ARG A 47 24.708 10.071 -9.701 1.00 1.00 C ATOM 579 CD ARG A 47 25.340 10.602 -8.410 1.00 1.00 C ATOM 580 NE ARG A 47 25.686 9.496 -7.522 1.00 1.00 N ATOM 581 CZ ARG A 47 26.316 9.710 -6.372 1.00 1.00 C ATOM 582 NH1 ARG A 47 26.641 10.926 -6.024 1.00 1.00 N ATOM 583 NH2 ARG A 47 26.608 8.704 -5.589 1.00 1.00 N ATOM 0 H ARG A 47 26.691 8.463 -13.101 1.00 1.00 H new ATOM 0 HA ARG A 47 24.313 8.000 -11.400 1.00 1.00 H new ATOM 0 HB2 ARG A 47 26.234 8.551 -9.909 1.00 1.00 H new ATOM 0 HB3 ARG A 47 26.544 10.000 -10.844 1.00 1.00 H new ATOM 0 HG2 ARG A 47 24.302 10.898 -10.284 1.00 1.00 H new ATOM 0 HG3 ARG A 47 23.875 9.410 -9.463 1.00 1.00 H new ATOM 0 HD2 ARG A 47 26.233 11.181 -8.646 1.00 1.00 H new ATOM 0 HD3 ARG A 47 24.646 11.277 -7.908 1.00 1.00 H new ATOM 0 HE ARG A 47 25.440 8.543 -7.789 1.00 1.00 H new ATOM 0 HH11 ARG A 47 26.411 11.710 -6.635 1.00 1.00 H new ATOM 0 HH12 ARG A 47 27.125 11.092 -5.141 1.00 1.00 H new ATOM 0 HH21 ARG A 47 26.352 7.755 -5.861 1.00 1.00 H new ATOM 0 HH22 ARG A 47 27.092 8.869 -4.706 1.00 1.00 H new ATOM 597 N CYS A 48 23.156 9.715 -12.745 1.00 1.00 N ATOM 598 CA CYS A 48 22.441 10.665 -13.587 1.00 1.00 C ATOM 599 C CYS A 48 22.427 12.060 -12.954 1.00 1.00 C ATOM 600 O CYS A 48 21.771 12.300 -11.939 1.00 1.00 O ATOM 601 CB CYS A 48 21.004 10.150 -13.814 1.00 1.00 C ATOM 602 SG CYS A 48 20.390 10.705 -15.422 1.00 1.00 S ATOM 0 H CYS A 48 22.555 9.055 -12.252 1.00 1.00 H new ATOM 0 HA CYS A 48 22.952 10.750 -14.546 1.00 1.00 H new ATOM 0 HB2 CYS A 48 20.988 9.061 -13.766 1.00 1.00 H new ATOM 0 HB3 CYS A 48 20.350 10.513 -13.021 1.00 1.00 H new ATOM 0 HG CYS A 48 19.247 10.138 -15.669 1.00 1.00 H new ATOM 607 N ASN A 49 23.160 12.984 -13.567 1.00 1.00 N ATOM 608 CA ASN A 49 23.236 14.357 -13.075 1.00 1.00 C ATOM 609 C ASN A 49 21.930 15.108 -13.343 1.00 1.00 C ATOM 610 O ASN A 49 21.604 16.069 -12.646 1.00 1.00 O ATOM 611 CB ASN A 49 24.401 15.086 -13.753 1.00 1.00 C ATOM 612 CG ASN A 49 24.167 15.157 -15.258 1.00 1.00 C ATOM 613 OD1 ASN A 49 23.358 14.405 -15.796 1.00 1.00 O ATOM 614 ND2 ASN A 49 24.827 16.026 -15.971 1.00 1.00 N ATOM 0 H ASN A 49 23.711 12.807 -14.407 1.00 1.00 H new ATOM 0 HA ASN A 49 23.400 14.327 -11.998 1.00 1.00 H new ATOM 0 HB2 ASN A 49 24.499 16.092 -13.344 1.00 1.00 H new ATOM 0 HB3 ASN A 49 25.336 14.566 -13.546 1.00 1.00 H new ATOM 0 HD21 ASN A 49 24.672 16.083 -16.978 1.00 1.00 H new ATOM 0 HD22 ASN A 49 25.498 16.649 -15.522 1.00 1.00 H new ATOM 621 N ILE A 50 21.188 14.668 -14.354 1.00 1.00 N ATOM 622 CA ILE A 50 19.923 15.301 -14.725 1.00 1.00 C ATOM 623 C ILE A 50 18.896 15.207 -13.595 1.00 1.00 C ATOM 624 O ILE A 50 18.257 16.198 -13.239 1.00 1.00 O ATOM 625 CB ILE A 50 19.364 14.617 -15.991 1.00 1.00 C ATOM 626 CG1 ILE A 50 20.444 14.611 -17.140 1.00 1.00 C ATOM 627 CG2 ILE A 50 18.091 15.363 -16.443 1.00 1.00 C ATOM 628 CD1 ILE A 50 21.034 13.197 -17.337 1.00 1.00 C ATOM 0 H ILE A 50 21.442 13.870 -14.936 1.00 1.00 H new ATOM 0 HA ILE A 50 20.113 16.357 -14.919 1.00 1.00 H new ATOM 0 HB ILE A 50 19.115 13.580 -15.765 1.00 1.00 H new ATOM 0 HG12 ILE A 50 19.992 14.953 -18.071 1.00 1.00 H new ATOM 0 HG13 ILE A 50 21.243 15.312 -16.897 1.00 1.00 H new ATOM 0 HG21 ILE A 50 17.688 14.887 -17.337 1.00 1.00 H new ATOM 0 HG22 ILE A 50 17.347 15.328 -15.647 1.00 1.00 H new ATOM 0 HG23 ILE A 50 18.337 16.402 -16.664 1.00 1.00 H new ATOM 0 HD11 ILE A 50 21.776 13.220 -18.135 1.00 1.00 H new ATOM 0 HD12 ILE A 50 21.506 12.868 -16.412 1.00 1.00 H new ATOM 0 HD13 ILE A 50 20.236 12.504 -17.604 1.00 1.00 H new ATOM 640 N CYS A 51 18.729 14.018 -13.026 1.00 1.00 N ATOM 641 CA CYS A 51 17.765 13.794 -11.931 1.00 1.00 C ATOM 642 C CYS A 51 18.493 13.402 -10.645 1.00 1.00 C ATOM 643 O CYS A 51 18.344 14.066 -9.620 1.00 1.00 O ATOM 644 CB CYS A 51 16.768 12.698 -12.340 1.00 1.00 C ATOM 645 SG CYS A 51 17.656 11.170 -12.717 1.00 1.00 S ATOM 0 H CYS A 51 19.248 13.184 -13.300 1.00 1.00 H new ATOM 0 HA CYS A 51 17.221 14.719 -11.742 1.00 1.00 H new ATOM 0 HB2 CYS A 51 16.054 12.525 -11.535 1.00 1.00 H new ATOM 0 HB3 CYS A 51 16.196 13.021 -13.210 1.00 1.00 H new ATOM 0 HG CYS A 51 18.483 11.380 -13.698 1.00 1.00 H new ATOM 650 N GLY A 52 19.279 12.332 -10.695 1.00 1.00 N ATOM 651 CA GLY A 52 20.040 11.870 -9.525 1.00 1.00 C ATOM 652 C GLY A 52 20.122 10.345 -9.457 1.00 1.00 C ATOM 653 O GLY A 52 20.778 9.798 -8.570 1.00 1.00 O ATOM 0 H GLY A 52 19.410 11.763 -11.531 1.00 1.00 H new ATOM 0 HA2 GLY A 52 21.047 12.285 -9.561 1.00 1.00 H new ATOM 0 HA3 GLY A 52 19.572 12.248 -8.616 1.00 1.00 H new ATOM 657 N ALA A 53 19.466 9.652 -10.380 1.00 1.00 N ATOM 658 CA ALA A 53 19.468 8.191 -10.405 1.00 1.00 C ATOM 659 C ALA A 53 20.886 7.630 -10.415 1.00 1.00 C ATOM 660 O ALA A 53 21.871 8.362 -10.513 1.00 1.00 O ATOM 661 CB ALA A 53 18.716 7.700 -11.642 1.00 1.00 C ATOM 0 H ALA A 53 18.921 10.081 -11.128 1.00 1.00 H new ATOM 0 HA ALA A 53 18.973 7.839 -9.500 1.00 1.00 H new ATOM 0 HB1 ALA A 53 18.718 6.610 -11.660 1.00 1.00 H new ATOM 0 HB2 ALA A 53 17.688 8.061 -11.610 1.00 1.00 H new ATOM 0 HB3 ALA A 53 19.205 8.079 -12.539 1.00 1.00 H new ATOM 667 N GLN A 54 20.985 6.310 -10.301 1.00 1.00 N ATOM 668 CA GLN A 54 22.271 5.611 -10.287 1.00 1.00 C ATOM 669 C GLN A 54 22.193 4.350 -11.142 1.00 1.00 C ATOM 670 O GLN A 54 21.153 3.697 -11.215 1.00 1.00 O ATOM 671 CB GLN A 54 22.637 5.244 -8.846 1.00 1.00 C ATOM 672 CG GLN A 54 22.939 6.519 -8.053 1.00 1.00 C ATOM 673 CD GLN A 54 23.257 6.173 -6.603 1.00 1.00 C ATOM 674 OE1 GLN A 54 23.324 4.996 -6.247 1.00 1.00 O ATOM 675 NE2 GLN A 54 23.459 7.132 -5.743 1.00 1.00 N ATOM 0 H GLN A 54 20.178 5.692 -10.216 1.00 1.00 H new ATOM 0 HA GLN A 54 23.039 6.266 -10.699 1.00 1.00 H new ATOM 0 HB2 GLN A 54 21.817 4.699 -8.379 1.00 1.00 H new ATOM 0 HB3 GLN A 54 23.504 4.584 -8.837 1.00 1.00 H new ATOM 0 HG2 GLN A 54 23.781 7.045 -8.502 1.00 1.00 H new ATOM 0 HG3 GLN A 54 22.084 7.193 -8.095 1.00 1.00 H new ATOM 0 HE21 GLN A 54 23.403 8.106 -6.042 1.00 1.00 H new ATOM 0 HE22 GLN A 54 23.673 6.909 -4.771 1.00 1.00 H new ATOM 684 N PHE A 55 23.294 4.010 -11.805 1.00 1.00 N ATOM 685 CA PHE A 55 23.331 2.822 -12.666 1.00 1.00 C ATOM 686 C PHE A 55 24.733 2.222 -12.741 1.00 1.00 C ATOM 687 O PHE A 55 25.744 2.910 -12.597 1.00 1.00 O ATOM 688 CB PHE A 55 22.858 3.195 -14.080 1.00 1.00 C ATOM 689 CG PHE A 55 21.359 3.434 -14.069 1.00 1.00 C ATOM 690 CD1 PHE A 55 20.485 2.343 -14.170 1.00 1.00 C ATOM 691 CD2 PHE A 55 20.845 4.730 -13.940 1.00 1.00 C ATOM 692 CE1 PHE A 55 19.100 2.549 -14.141 1.00 1.00 C ATOM 693 CE2 PHE A 55 19.460 4.933 -13.914 1.00 1.00 C ATOM 694 CZ PHE A 55 18.588 3.843 -14.012 1.00 1.00 C ATOM 0 H PHE A 55 24.169 4.533 -11.767 1.00 1.00 H new ATOM 0 HA PHE A 55 22.667 2.074 -12.232 1.00 1.00 H new ATOM 0 HB2 PHE A 55 23.377 4.090 -14.424 1.00 1.00 H new ATOM 0 HB3 PHE A 55 23.104 2.396 -14.779 1.00 1.00 H new ATOM 0 HD1 PHE A 55 20.880 1.343 -14.270 1.00 1.00 H new ATOM 0 HD2 PHE A 55 21.516 5.572 -13.861 1.00 1.00 H new ATOM 0 HE1 PHE A 55 18.427 1.708 -14.218 1.00 1.00 H new ATOM 0 HE2 PHE A 55 19.064 5.933 -13.818 1.00 1.00 H new ATOM 0 HZ PHE A 55 17.520 4.002 -13.988 1.00 1.00 H new ATOM 704 N ASN A 56 24.793 0.918 -12.983 1.00 1.00 N ATOM 705 CA ASN A 56 26.071 0.205 -13.093 1.00 1.00 C ATOM 706 C ASN A 56 26.449 0.035 -14.563 1.00 1.00 C ATOM 707 O ASN A 56 27.470 -0.566 -14.900 1.00 1.00 O ATOM 708 CB ASN A 56 25.945 -1.174 -12.439 1.00 1.00 C ATOM 709 CG ASN A 56 25.667 -1.012 -10.949 1.00 1.00 C ATOM 710 OD1 ASN A 56 25.757 0.092 -10.415 1.00 1.00 O ATOM 711 ND2 ASN A 56 25.332 -2.054 -10.239 1.00 1.00 N ATOM 0 H ASN A 56 23.972 0.326 -13.108 1.00 1.00 H new ATOM 0 HA ASN A 56 26.845 0.782 -12.588 1.00 1.00 H new ATOM 0 HB2 ASN A 56 25.140 -1.738 -12.910 1.00 1.00 H new ATOM 0 HB3 ASN A 56 26.863 -1.743 -12.588 1.00 1.00 H new ATOM 0 HD21 ASN A 56 25.145 -1.953 -9.241 1.00 1.00 H new ATOM 0 HD22 ASN A 56 25.257 -2.970 -10.681 1.00 1.00 H new ATOM 718 N ARG A 57 25.622 0.573 -15.454 1.00 1.00 N ATOM 719 CA ARG A 57 25.873 0.476 -16.907 1.00 1.00 C ATOM 720 C ARG A 57 25.505 1.794 -17.619 1.00 1.00 C ATOM 721 O ARG A 57 24.492 2.402 -17.272 1.00 1.00 O ATOM 722 CB ARG A 57 25.041 -0.667 -17.501 1.00 1.00 C ATOM 723 CG ARG A 57 25.419 -1.987 -16.813 1.00 1.00 C ATOM 724 CD ARG A 57 24.776 -3.165 -17.553 1.00 1.00 C ATOM 725 NE ARG A 57 25.221 -3.184 -18.942 1.00 1.00 N ATOM 726 CZ ARG A 57 24.883 -4.171 -19.764 1.00 1.00 C ATOM 727 NH1 ARG A 57 24.139 -5.156 -19.333 1.00 1.00 N ATOM 728 NH2 ARG A 57 25.299 -4.159 -21.003 1.00 1.00 N ATOM 0 H ARG A 57 24.773 1.081 -15.207 1.00 1.00 H new ATOM 0 HA ARG A 57 26.935 0.281 -17.057 1.00 1.00 H new ATOM 0 HB2 ARG A 57 23.978 -0.466 -17.366 1.00 1.00 H new ATOM 0 HB3 ARG A 57 25.218 -0.740 -18.574 1.00 1.00 H new ATOM 0 HG2 ARG A 57 26.503 -2.103 -16.800 1.00 1.00 H new ATOM 0 HG3 ARG A 57 25.087 -1.974 -15.775 1.00 1.00 H new ATOM 0 HD2 ARG A 57 25.043 -4.102 -17.064 1.00 1.00 H new ATOM 0 HD3 ARG A 57 23.690 -3.082 -17.511 1.00 1.00 H new ATOM 0 HE ARG A 57 25.804 -2.423 -19.290 1.00 1.00 H new ATOM 0 HH11 ARG A 57 23.818 -5.167 -18.365 1.00 1.00 H new ATOM 0 HH12 ARG A 57 23.880 -5.914 -19.965 1.00 1.00 H new ATOM 0 HH21 ARG A 57 25.883 -3.392 -21.338 1.00 1.00 H new ATOM 0 HH22 ARG A 57 25.040 -4.916 -21.635 1.00 1.00 H new ATOM 742 N PRO A 58 26.272 2.241 -18.575 1.00 1.00 N ATOM 743 CA PRO A 58 25.958 3.512 -19.298 1.00 1.00 C ATOM 744 C PRO A 58 24.767 3.357 -20.246 1.00 1.00 C ATOM 745 O PRO A 58 23.997 4.298 -20.442 1.00 1.00 O ATOM 746 CB PRO A 58 27.257 3.835 -20.067 1.00 1.00 C ATOM 747 CG PRO A 58 27.913 2.502 -20.293 1.00 1.00 C ATOM 748 CD PRO A 58 27.513 1.618 -19.095 1.00 1.00 C ATOM 0 HA PRO A 58 25.664 4.310 -18.616 1.00 1.00 H new ATOM 0 HB2 PRO A 58 27.043 4.335 -21.011 1.00 1.00 H new ATOM 0 HB3 PRO A 58 27.901 4.500 -19.492 1.00 1.00 H new ATOM 0 HG2 PRO A 58 27.581 2.059 -21.232 1.00 1.00 H new ATOM 0 HG3 PRO A 58 28.996 2.607 -20.355 1.00 1.00 H new ATOM 0 HD2 PRO A 58 27.341 0.586 -19.402 1.00 1.00 H new ATOM 0 HD3 PRO A 58 28.296 1.599 -18.337 1.00 1.00 H new ATOM 756 N ALA A 59 24.622 2.172 -20.828 1.00 1.00 N ATOM 757 CA ALA A 59 23.527 1.914 -21.753 1.00 1.00 C ATOM 758 C ALA A 59 22.195 2.116 -21.053 1.00 1.00 C ATOM 759 O ALA A 59 21.287 2.751 -21.590 1.00 1.00 O ATOM 760 CB ALA A 59 23.615 0.486 -22.286 1.00 1.00 C ATOM 0 H ALA A 59 25.246 1.379 -20.676 1.00 1.00 H new ATOM 0 HA ALA A 59 23.603 2.612 -22.587 1.00 1.00 H new ATOM 0 HB1 ALA A 59 22.792 0.304 -22.977 1.00 1.00 H new ATOM 0 HB2 ALA A 59 24.563 0.350 -22.807 1.00 1.00 H new ATOM 0 HB3 ALA A 59 23.554 -0.217 -21.455 1.00 1.00 H new ATOM 766 N ASN A 60 22.074 1.577 -19.845 1.00 1.00 N ATOM 767 CA ASN A 60 20.851 1.707 -19.071 1.00 1.00 C ATOM 768 C ASN A 60 20.593 3.173 -18.739 1.00 1.00 C ATOM 769 O ASN A 60 19.447 3.585 -18.558 1.00 1.00 O ATOM 770 CB ASN A 60 20.957 0.893 -17.775 1.00 1.00 C ATOM 771 CG ASN A 60 19.609 0.860 -17.055 1.00 1.00 C ATOM 772 OD1 ASN A 60 18.701 1.617 -17.395 1.00 1.00 O ATOM 773 ND2 ASN A 60 19.425 0.024 -16.071 1.00 1.00 N ATOM 0 H ASN A 60 22.811 1.045 -19.382 1.00 1.00 H new ATOM 0 HA ASN A 60 20.020 1.325 -19.664 1.00 1.00 H new ATOM 0 HB2 ASN A 60 21.280 -0.123 -18.002 1.00 1.00 H new ATOM 0 HB3 ASN A 60 21.714 1.331 -17.124 1.00 1.00 H new ATOM 0 HD21 ASN A 60 18.529 -0.002 -15.584 1.00 1.00 H new ATOM 0 HD22 ASN A 60 20.177 -0.604 -15.788 1.00 1.00 H new ATOM 780 N LEU A 61 21.656 3.968 -18.662 1.00 1.00 N ATOM 781 CA LEU A 61 21.526 5.387 -18.344 1.00 1.00 C ATOM 782 C LEU A 61 20.687 6.065 -19.423 1.00 1.00 C ATOM 783 O LEU A 61 19.741 6.794 -19.123 1.00 1.00 O ATOM 784 CB LEU A 61 22.938 6.034 -18.262 1.00 1.00 C ATOM 785 CG LEU A 61 22.990 7.156 -17.208 1.00 1.00 C ATOM 786 CD1 LEU A 61 24.405 7.749 -17.159 1.00 1.00 C ATOM 787 CD2 LEU A 61 21.987 8.255 -17.551 1.00 1.00 C ATOM 0 H LEU A 61 22.615 3.655 -18.815 1.00 1.00 H new ATOM 0 HA LEU A 61 21.032 5.510 -17.380 1.00 1.00 H new ATOM 0 HB2 LEU A 61 23.675 5.269 -18.016 1.00 1.00 H new ATOM 0 HB3 LEU A 61 23.211 6.438 -19.237 1.00 1.00 H new ATOM 0 HG LEU A 61 22.734 6.737 -16.235 1.00 1.00 H new ATOM 0 HD11 LEU A 61 24.441 8.543 -16.413 1.00 1.00 H new ATOM 0 HD12 LEU A 61 25.118 6.968 -16.893 1.00 1.00 H new ATOM 0 HD13 LEU A 61 24.662 8.157 -18.136 1.00 1.00 H new ATOM 0 HD21 LEU A 61 22.036 9.040 -16.797 1.00 1.00 H new ATOM 0 HD22 LEU A 61 22.227 8.675 -18.528 1.00 1.00 H new ATOM 0 HD23 LEU A 61 20.981 7.836 -17.573 1.00 1.00 H new ATOM 799 N LYS A 62 21.029 5.820 -20.684 1.00 1.00 N ATOM 800 CA LYS A 62 20.300 6.392 -21.807 1.00 1.00 C ATOM 801 C LYS A 62 18.875 5.862 -21.800 1.00 1.00 C ATOM 802 O LYS A 62 17.914 6.605 -22.002 1.00 1.00 O ATOM 803 CB LYS A 62 20.978 6.001 -23.125 1.00 1.00 C ATOM 804 CG LYS A 62 22.361 6.662 -23.222 1.00 1.00 C ATOM 805 CD LYS A 62 22.995 6.410 -24.611 1.00 1.00 C ATOM 806 CE LYS A 62 23.532 4.972 -24.728 1.00 1.00 C ATOM 807 NZ LYS A 62 24.490 4.697 -23.621 1.00 1.00 N ATOM 0 H LYS A 62 21.812 5.225 -20.953 1.00 1.00 H new ATOM 0 HA LYS A 62 20.294 7.478 -21.716 1.00 1.00 H new ATOM 0 HB2 LYS A 62 21.079 4.917 -23.184 1.00 1.00 H new ATOM 0 HB3 LYS A 62 20.359 6.309 -23.967 1.00 1.00 H new ATOM 0 HG2 LYS A 62 22.269 7.734 -23.048 1.00 1.00 H new ATOM 0 HG3 LYS A 62 23.013 6.267 -22.443 1.00 1.00 H new ATOM 0 HD2 LYS A 62 22.253 6.588 -25.389 1.00 1.00 H new ATOM 0 HD3 LYS A 62 23.807 7.118 -24.777 1.00 1.00 H new ATOM 0 HE2 LYS A 62 22.706 4.262 -24.691 1.00 1.00 H new ATOM 0 HE3 LYS A 62 24.026 4.836 -25.690 1.00 1.00 H new ATOM 0 HZ1 LYS A 62 25.023 3.829 -23.831 1.00 1.00 H new ATOM 0 HZ2 LYS A 62 25.150 5.495 -23.527 1.00 1.00 H new ATOM 0 HZ3 LYS A 62 23.966 4.574 -22.731 1.00 1.00 H new ATOM 821 N THR A 63 18.740 4.563 -21.561 1.00 1.00 N ATOM 822 CA THR A 63 17.438 3.921 -21.516 1.00 1.00 C ATOM 823 C THR A 63 16.623 4.498 -20.367 1.00 1.00 C ATOM 824 O THR A 63 15.403 4.634 -20.464 1.00 1.00 O ATOM 825 CB THR A 63 17.605 2.406 -21.348 1.00 1.00 C ATOM 826 OG1 THR A 63 18.584 1.938 -22.265 1.00 1.00 O ATOM 827 CG2 THR A 63 16.274 1.704 -21.616 1.00 1.00 C ATOM 0 H THR A 63 19.524 3.932 -21.395 1.00 1.00 H new ATOM 0 HA THR A 63 16.911 4.108 -22.451 1.00 1.00 H new ATOM 0 HB THR A 63 17.923 2.188 -20.329 1.00 1.00 H new ATOM 0 HG1 THR A 63 19.479 2.107 -21.903 1.00 1.00 H new ATOM 0 HG21 THR A 63 16.399 0.628 -21.495 1.00 1.00 H new ATOM 0 HG22 THR A 63 15.525 2.064 -20.911 1.00 1.00 H new ATOM 0 HG23 THR A 63 15.948 1.919 -22.633 1.00 1.00 H new ATOM 835 N HIS A 64 17.309 4.840 -19.282 1.00 1.00 N ATOM 836 CA HIS A 64 16.654 5.423 -18.115 1.00 1.00 C ATOM 837 C HIS A 64 16.239 6.858 -18.438 1.00 1.00 C ATOM 838 O HIS A 64 15.100 7.268 -18.218 1.00 1.00 O ATOM 839 CB HIS A 64 17.623 5.393 -16.903 1.00 1.00 C ATOM 840 CG HIS A 64 17.352 6.552 -15.965 1.00 1.00 C ATOM 841 ND1 HIS A 64 16.122 6.746 -15.352 1.00 1.00 N ATOM 842 CD2 HIS A 64 18.126 7.618 -15.597 1.00 1.00 C ATOM 843 CE1 HIS A 64 16.194 7.902 -14.660 1.00 1.00 C ATOM 844 NE2 HIS A 64 17.396 8.474 -14.773 1.00 1.00 N ATOM 0 H HIS A 64 18.318 4.724 -19.185 1.00 1.00 H new ATOM 0 HA HIS A 64 15.765 4.846 -17.860 1.00 1.00 H new ATOM 0 HB2 HIS A 64 17.511 4.451 -16.366 1.00 1.00 H new ATOM 0 HB3 HIS A 64 18.654 5.438 -17.255 1.00 1.00 H new ATOM 0 HD2 HIS A 64 19.151 7.774 -15.900 1.00 1.00 H new ATOM 0 HE1 HIS A 64 15.379 8.315 -14.084 1.00 1.00 H new ATOM 0 HE2 HIS A 64 17.711 9.347 -14.349 1.00 1.00 H new ATOM 852 N THR A 65 17.185 7.631 -18.964 1.00 1.00 N ATOM 853 CA THR A 65 16.911 9.028 -19.313 1.00 1.00 C ATOM 854 C THR A 65 15.618 9.119 -20.123 1.00 1.00 C ATOM 855 O THR A 65 15.008 10.179 -20.259 1.00 1.00 O ATOM 856 CB THR A 65 18.092 9.625 -20.104 1.00 1.00 C ATOM 857 OG1 THR A 65 18.268 8.889 -21.302 1.00 1.00 O ATOM 858 CG2 THR A 65 19.407 9.570 -19.273 1.00 1.00 C ATOM 0 H THR A 65 18.138 7.322 -19.157 1.00 1.00 H new ATOM 0 HA THR A 65 16.789 9.605 -18.396 1.00 1.00 H new ATOM 0 HB THR A 65 17.867 10.668 -20.327 1.00 1.00 H new ATOM 0 HG1 THR A 65 17.685 8.102 -21.291 1.00 1.00 H new ATOM 0 HG21 THR A 65 20.223 9.998 -19.855 1.00 1.00 H new ATOM 0 HG22 THR A 65 19.280 10.140 -18.353 1.00 1.00 H new ATOM 0 HG23 THR A 65 19.640 8.534 -19.028 1.00 1.00 H new ATOM 866 N ARG A 66 15.213 7.977 -20.669 1.00 1.00 N ATOM 867 CA ARG A 66 14.004 7.899 -21.472 1.00 1.00 C ATOM 868 C ARG A 66 12.807 8.427 -20.685 1.00 1.00 C ATOM 869 O ARG A 66 11.889 9.020 -21.255 1.00 1.00 O ATOM 870 CB ARG A 66 13.752 6.445 -21.875 1.00 1.00 C ATOM 871 CG ARG A 66 12.623 6.377 -22.905 1.00 1.00 C ATOM 872 CD ARG A 66 12.327 4.917 -23.228 1.00 1.00 C ATOM 873 NE ARG A 66 11.762 4.248 -22.063 1.00 1.00 N ATOM 874 CZ ARG A 66 11.515 2.944 -22.067 1.00 1.00 C ATOM 875 NH1 ARG A 66 11.786 2.230 -23.128 1.00 1.00 N ATOM 876 NH2 ARG A 66 11.002 2.377 -21.007 1.00 1.00 N ATOM 0 H ARG A 66 15.708 7.091 -20.568 1.00 1.00 H new ATOM 0 HA ARG A 66 14.134 8.511 -22.365 1.00 1.00 H new ATOM 0 HB2 ARG A 66 14.661 6.011 -22.291 1.00 1.00 H new ATOM 0 HB3 ARG A 66 13.490 5.855 -20.996 1.00 1.00 H new ATOM 0 HG2 ARG A 66 11.729 6.864 -22.515 1.00 1.00 H new ATOM 0 HG3 ARG A 66 12.908 6.912 -23.811 1.00 1.00 H new ATOM 0 HD2 ARG A 66 11.631 4.856 -24.065 1.00 1.00 H new ATOM 0 HD3 ARG A 66 13.242 4.413 -23.538 1.00 1.00 H new ATOM 0 HE ARG A 66 11.552 4.793 -21.227 1.00 1.00 H new ATOM 0 HH11 ARG A 66 12.188 2.675 -23.953 1.00 1.00 H new ATOM 0 HH12 ARG A 66 11.596 1.228 -23.131 1.00 1.00 H new ATOM 0 HH21 ARG A 66 10.793 2.936 -20.180 1.00 1.00 H new ATOM 0 HH22 ARG A 66 10.811 1.375 -21.007 1.00 1.00 H new