USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 400 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 37 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 38 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 31 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 3.1: A 10 GLN :FLIP amide:sc= -1.12 F(o=-1.3,f=-0.58) USER MOD Set 3.2: A 14 THR OG1 : rot 108:sc= 0.536 USER MOD Set 4.1: A 7 MET CE :methyl 167:sc= -0.321 (180deg=-0.696) USER MOD Set 4.2: A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -163:sc= 0 (180deg=-0.246) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 30:sc= 0.0595 USER MOD Single : A 53 HIS : no HD1:sc= -0.0762 X(o=-0.076,f=-0.032) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.0145 USER MOD Single : A 58 TYR OH : rot -135:sc= 0.149 USER MOD Single : A 60 ASN : amide:sc= -0.449 X(o=-0.45,f=-0.0045) USER MOD Single : A 65 TYR OH : rot 136:sc= 0.275 USER MOD ----------------------------------------------------------------- ATOM 87 N MET A 7 17.095 -1.162 -0.739 1.00 14.35 N ATOM 88 CA MET A 7 15.693 -1.038 -0.360 1.00 43.10 C ATOM 89 C MET A 7 14.929 -2.346 -0.612 1.00 73.22 C ATOM 90 O MET A 7 15.455 -3.317 -1.174 1.00 1.22 O ATOM 91 CB MET A 7 15.053 0.157 -1.099 1.00 3.12 C ATOM 92 CG MET A 7 15.170 0.100 -2.626 1.00 64.41 C ATOM 93 SD MET A 7 14.241 1.380 -3.504 1.00 24.42 S ATOM 94 CE MET A 7 12.552 0.756 -3.350 1.00 75.25 C ATOM 0 HA MET A 7 15.634 -0.845 0.711 1.00 43.10 H new ATOM 0 HB2 MET A 7 13.998 0.211 -0.830 1.00 3.12 H new ATOM 0 HB3 MET A 7 15.519 1.077 -0.746 1.00 3.12 H new ATOM 0 HG2 MET A 7 16.222 0.182 -2.899 1.00 64.41 H new ATOM 0 HG3 MET A 7 14.827 -0.877 -2.967 1.00 64.41 H new ATOM 0 HE1 MET A 7 11.848 1.538 -3.634 1.00 75.25 H new ATOM 0 HE2 MET A 7 12.421 -0.105 -4.005 1.00 75.25 H new ATOM 0 HE3 MET A 7 12.367 0.458 -2.318 1.00 75.25 H new ATOM 102 N LYS A 8 13.657 -2.347 -0.205 1.00 74.11 N ATOM 103 CA LYS A 8 12.643 -3.314 -0.632 1.00 44.22 C ATOM 104 C LYS A 8 12.365 -3.154 -2.137 1.00 72.31 C ATOM 105 O LYS A 8 12.982 -2.327 -2.801 1.00 75.31 O ATOM 106 CB LYS A 8 11.370 -3.117 0.215 1.00 55.11 C ATOM 107 CG LYS A 8 11.574 -3.554 1.678 1.00 44.34 C ATOM 108 CD LYS A 8 10.244 -3.794 2.414 1.00 33.21 C ATOM 109 CE LYS A 8 9.782 -2.634 3.304 1.00 23.33 C ATOM 110 NZ LYS A 8 10.082 -2.859 4.733 1.00 75.01 N ATOM 0 H LYS A 8 13.294 -1.655 0.450 1.00 74.11 H new ATOM 0 HA LYS A 8 13.001 -4.331 -0.476 1.00 44.22 H new ATOM 0 HB2 LYS A 8 11.076 -2.068 0.188 1.00 55.11 H new ATOM 0 HB3 LYS A 8 10.552 -3.689 -0.223 1.00 55.11 H new ATOM 0 HG2 LYS A 8 12.168 -4.468 1.701 1.00 44.34 H new ATOM 0 HG3 LYS A 8 12.144 -2.790 2.206 1.00 44.34 H new ATOM 0 HD2 LYS A 8 9.468 -3.998 1.676 1.00 33.21 H new ATOM 0 HD3 LYS A 8 10.342 -4.689 3.029 1.00 33.21 H new ATOM 0 HE2 LYS A 8 10.266 -1.714 2.976 1.00 23.33 H new ATOM 0 HE3 LYS A 8 8.709 -2.491 3.180 1.00 23.33 H new ATOM 0 HZ1 LYS A 8 9.749 -2.046 5.290 1.00 75.01 H new ATOM 0 HZ2 LYS A 8 9.600 -3.721 5.057 1.00 75.01 H new ATOM 0 HZ3 LYS A 8 11.109 -2.968 4.859 1.00 75.01 H new ATOM 120 N THR A 9 11.439 -3.926 -2.701 1.00 14.32 N ATOM 121 CA THR A 9 11.001 -3.773 -4.087 1.00 33.14 C ATOM 122 C THR A 9 9.505 -3.496 -4.130 1.00 60.54 C ATOM 123 O THR A 9 8.818 -3.592 -3.108 1.00 61.33 O ATOM 124 CB THR A 9 11.357 -5.029 -4.898 1.00 14.42 C ATOM 125 OG1 THR A 9 10.932 -6.200 -4.221 1.00 75.11 O ATOM 126 CG2 THR A 9 12.855 -5.102 -5.167 1.00 72.14 C ATOM 0 H THR A 9 10.967 -4.682 -2.205 1.00 14.32 H new ATOM 0 HA THR A 9 11.518 -2.925 -4.536 1.00 33.14 H new ATOM 0 HB THR A 9 10.836 -4.964 -5.853 1.00 14.42 H new ATOM 0 HG1 THR A 9 11.166 -6.989 -4.753 1.00 75.11 H new ATOM 0 HG21 THR A 9 13.078 -6.001 -5.742 1.00 72.14 H new ATOM 0 HG22 THR A 9 13.167 -4.223 -5.731 1.00 72.14 H new ATOM 0 HG23 THR A 9 13.394 -5.135 -4.220 1.00 72.14 H new ATOM 134 N GLN A 10 9.012 -3.215 -5.343 1.00 2.04 N ATOM 135 CA GLN A 10 7.603 -3.060 -5.661 1.00 61.15 C ATOM 136 C GLN A 10 6.821 -4.189 -5.013 1.00 42.02 C ATOM 137 O GLN A 10 5.863 -3.903 -4.299 1.00 0.20 O ATOM 138 CB GLN A 10 7.422 -3.033 -7.197 1.00 45.12 C ATOM 139 CG GLN A 10 6.054 -2.518 -7.674 1.00 44.12 C ATOM 140 CD GLN A 10 4.854 -3.269 -7.117 1.00 45.04 C ATOM 141 OE1 GLN A 10 4.084 -2.565 -6.315 1.00 50.25 O flip ATOM 142 NE2 GLN A 10 4.620 -4.441 -7.412 1.00 3.41 N flip ATOM 0 H GLN A 10 9.615 -3.086 -6.156 1.00 2.04 H new ATOM 0 HA GLN A 10 7.221 -2.118 -5.268 1.00 61.15 H new ATOM 0 HB2 GLN A 10 8.202 -2.407 -7.630 1.00 45.12 H new ATOM 0 HB3 GLN A 10 7.571 -4.041 -7.584 1.00 45.12 H new ATOM 0 HG2 GLN A 10 5.964 -1.466 -7.402 1.00 44.12 H new ATOM 0 HG3 GLN A 10 6.023 -2.570 -8.762 1.00 44.12 H new ATOM 0 HE21 GLN A 10 5.248 -4.944 -8.039 1.00 3.41 H new ATOM 0 HE22 GLN A 10 3.798 -4.909 -7.030 1.00 3.41 H new ATOM 149 N GLU A 11 7.241 -5.439 -5.256 1.00 24.40 N ATOM 150 CA GLU A 11 6.479 -6.577 -4.800 1.00 11.20 C ATOM 151 C GLU A 11 6.331 -6.491 -3.291 1.00 61.15 C ATOM 152 O GLU A 11 5.207 -6.389 -2.829 1.00 55.41 O ATOM 153 CB GLU A 11 7.099 -7.907 -5.251 1.00 40.25 C ATOM 154 CG GLU A 11 5.955 -8.912 -5.376 1.00 12.14 C ATOM 155 CD GLU A 11 6.424 -10.334 -5.658 1.00 33.54 C ATOM 156 OE1 GLU A 11 7.046 -10.962 -4.774 1.00 21.41 O ATOM 157 OE2 GLU A 11 6.155 -10.848 -6.766 1.00 54.02 O ATOM 0 H GLU A 11 8.096 -5.671 -5.761 1.00 24.40 H new ATOM 0 HA GLU A 11 5.489 -6.552 -5.256 1.00 11.20 H new ATOM 0 HB2 GLU A 11 7.615 -7.789 -6.204 1.00 40.25 H new ATOM 0 HB3 GLU A 11 7.839 -8.252 -4.529 1.00 40.25 H new ATOM 0 HG2 GLU A 11 5.374 -8.906 -4.454 1.00 12.14 H new ATOM 0 HG3 GLU A 11 5.287 -8.593 -6.176 1.00 12.14 H new ATOM 162 N GLU A 12 7.440 -6.437 -2.546 1.00 61.21 N ATOM 163 CA GLU A 12 7.424 -6.381 -1.090 1.00 14.14 C ATOM 164 C GLU A 12 6.474 -5.299 -0.589 1.00 22.12 C ATOM 165 O GLU A 12 5.606 -5.598 0.223 1.00 51.35 O ATOM 166 CB GLU A 12 8.832 -6.135 -0.535 1.00 60.13 C ATOM 167 CG GLU A 12 9.709 -7.390 -0.503 1.00 42.01 C ATOM 168 CD GLU A 12 10.237 -7.659 0.912 1.00 32.34 C ATOM 169 OE1 GLU A 12 9.500 -8.280 1.719 1.00 64.11 O ATOM 170 OE2 GLU A 12 11.382 -7.248 1.212 1.00 2.31 O ATOM 0 H GLU A 12 8.379 -6.431 -2.945 1.00 61.21 H new ATOM 0 HA GLU A 12 7.068 -7.347 -0.732 1.00 14.14 H new ATOM 0 HB2 GLU A 12 9.324 -5.374 -1.141 1.00 60.13 H new ATOM 0 HB3 GLU A 12 8.750 -5.734 0.475 1.00 60.13 H new ATOM 0 HG2 GLU A 12 9.133 -8.249 -0.849 1.00 42.01 H new ATOM 0 HG3 GLU A 12 10.546 -7.270 -1.190 1.00 42.01 H new ATOM 175 N LEU A 13 6.592 -4.055 -1.062 1.00 43.12 N ATOM 176 CA LEU A 13 5.743 -2.987 -0.537 1.00 4.14 C ATOM 177 C LEU A 13 4.265 -3.278 -0.801 1.00 20.31 C ATOM 178 O LEU A 13 3.432 -2.923 0.035 1.00 34.13 O ATOM 179 CB LEU A 13 6.088 -1.628 -1.185 1.00 74.41 C ATOM 180 CG LEU A 13 7.260 -0.788 -0.634 1.00 24.10 C ATOM 181 CD1 LEU A 13 8.046 -1.417 0.518 1.00 42.23 C ATOM 182 CD2 LEU A 13 8.197 -0.413 -1.789 1.00 72.34 C ATOM 0 H LEU A 13 7.249 -3.769 -1.788 1.00 43.12 H new ATOM 0 HA LEU A 13 5.926 -2.941 0.537 1.00 4.14 H new ATOM 0 HB2 LEU A 13 6.289 -1.813 -2.240 1.00 74.41 H new ATOM 0 HB3 LEU A 13 5.193 -1.008 -1.135 1.00 74.41 H new ATOM 0 HG LEU A 13 6.805 0.097 -0.189 1.00 24.10 H new ATOM 0 HD11 LEU A 13 8.844 -0.741 0.825 1.00 42.23 H new ATOM 0 HD12 LEU A 13 7.377 -1.595 1.360 1.00 42.23 H new ATOM 0 HD13 LEU A 13 8.477 -2.363 0.190 1.00 42.23 H new ATOM 0 HD21 LEU A 13 9.027 0.181 -1.406 1.00 72.34 H new ATOM 0 HD22 LEU A 13 8.584 -1.320 -2.253 1.00 72.34 H new ATOM 0 HD23 LEU A 13 7.647 0.168 -2.530 1.00 72.34 H new ATOM 193 N THR A 14 3.923 -3.905 -1.930 1.00 15.21 N ATOM 194 CA THR A 14 2.590 -4.438 -2.140 1.00 42.43 C ATOM 195 C THR A 14 2.295 -5.556 -1.133 1.00 55.32 C ATOM 196 O THR A 14 1.292 -5.421 -0.429 1.00 12.40 O ATOM 197 CB THR A 14 2.371 -4.839 -3.614 1.00 42.23 C ATOM 198 OG1 THR A 14 2.181 -3.668 -4.399 1.00 4.44 O ATOM 199 CG2 THR A 14 1.153 -5.748 -3.817 1.00 52.31 C ATOM 0 H THR A 14 4.561 -4.052 -2.712 1.00 15.21 H new ATOM 0 HA THR A 14 1.855 -3.656 -1.947 1.00 42.43 H new ATOM 0 HB THR A 14 3.259 -5.393 -3.920 1.00 42.23 H new ATOM 0 HG1 THR A 14 2.972 -3.517 -4.958 1.00 4.44 H new ATOM 0 HG21 THR A 14 1.054 -5.994 -4.874 1.00 52.31 H new ATOM 0 HG22 THR A 14 1.283 -6.665 -3.242 1.00 52.31 H new ATOM 0 HG23 THR A 14 0.254 -5.233 -3.479 1.00 52.31 H new ATOM 207 N GLU A 15 3.095 -6.626 -1.058 1.00 41.32 N ATOM 208 CA GLU A 15 2.838 -7.823 -0.255 1.00 31.43 C ATOM 209 C GLU A 15 2.603 -7.457 1.207 1.00 71.11 C ATOM 210 O GLU A 15 1.711 -8.002 1.843 1.00 52.23 O ATOM 211 CB GLU A 15 3.997 -8.833 -0.304 1.00 24.23 C ATOM 212 CG GLU A 15 4.418 -9.395 -1.667 1.00 52.04 C ATOM 213 CD GLU A 15 3.342 -10.142 -2.449 1.00 51.04 C ATOM 214 OE1 GLU A 15 2.270 -9.578 -2.779 1.00 41.54 O ATOM 215 OE2 GLU A 15 3.586 -11.325 -2.780 1.00 75.42 O ATOM 0 H GLU A 15 3.972 -6.682 -1.575 1.00 41.32 H new ATOM 0 HA GLU A 15 1.950 -8.282 -0.688 1.00 31.43 H new ATOM 0 HB2 GLU A 15 4.870 -8.358 0.143 1.00 24.23 H new ATOM 0 HB3 GLU A 15 3.730 -9.675 0.334 1.00 24.23 H new ATOM 0 HG2 GLU A 15 4.777 -8.570 -2.282 1.00 52.04 H new ATOM 0 HG3 GLU A 15 5.261 -10.069 -1.514 1.00 52.04 H new ATOM 220 N ILE A 16 3.377 -6.515 1.739 1.00 73.44 N ATOM 221 CA ILE A 16 3.312 -6.092 3.127 1.00 15.21 C ATOM 222 C ILE A 16 1.929 -5.503 3.397 1.00 61.11 C ATOM 223 O ILE A 16 1.236 -5.949 4.308 1.00 13.33 O ATOM 224 CB ILE A 16 4.462 -5.089 3.392 1.00 20.03 C ATOM 225 CG1 ILE A 16 5.833 -5.787 3.250 1.00 52.31 C ATOM 226 CG2 ILE A 16 4.341 -4.433 4.781 1.00 35.01 C ATOM 227 CD1 ILE A 16 7.009 -4.846 2.996 1.00 4.10 C ATOM 0 H ILE A 16 4.083 -6.015 1.200 1.00 73.44 H new ATOM 0 HA ILE A 16 3.445 -6.929 3.812 1.00 15.21 H new ATOM 0 HB ILE A 16 4.384 -4.300 2.644 1.00 20.03 H new ATOM 0 HG12 ILE A 16 6.031 -6.356 4.159 1.00 52.31 H new ATOM 0 HG13 ILE A 16 5.776 -6.504 2.431 1.00 52.31 H new ATOM 0 HG21 ILE A 16 5.167 -3.736 4.928 1.00 35.01 H new ATOM 0 HG22 ILE A 16 3.396 -3.895 4.848 1.00 35.01 H new ATOM 0 HG23 ILE A 16 4.375 -5.203 5.551 1.00 35.01 H new ATOM 0 HD11 ILE A 16 7.928 -5.426 2.911 1.00 4.10 H new ATOM 0 HD12 ILE A 16 6.841 -4.295 2.071 1.00 4.10 H new ATOM 0 HD13 ILE A 16 7.099 -4.144 3.825 1.00 4.10 H new ATOM 238 N VAL A 17 1.491 -4.521 2.602 1.00 74.35 N ATOM 239 CA VAL A 17 0.157 -3.963 2.797 1.00 1.51 C ATOM 240 C VAL A 17 -0.910 -5.003 2.415 1.00 54.24 C ATOM 241 O VAL A 17 -2.007 -4.973 2.963 1.00 12.32 O ATOM 242 CB VAL A 17 -0.026 -2.629 2.043 1.00 21.42 C ATOM 243 CG1 VAL A 17 -1.311 -1.930 2.508 1.00 2.31 C ATOM 244 CG2 VAL A 17 1.135 -1.636 2.208 1.00 52.44 C ATOM 0 H VAL A 17 2.027 -4.108 1.839 1.00 74.35 H new ATOM 0 HA VAL A 17 0.033 -3.727 3.854 1.00 1.51 H new ATOM 0 HB VAL A 17 -0.069 -2.907 0.990 1.00 21.42 H new ATOM 0 HG11 VAL A 17 -1.429 -0.990 1.969 1.00 2.31 H new ATOM 0 HG12 VAL A 17 -2.168 -2.573 2.308 1.00 2.31 H new ATOM 0 HG13 VAL A 17 -1.250 -1.730 3.578 1.00 2.31 H new ATOM 0 HG21 VAL A 17 0.920 -0.728 1.644 1.00 52.44 H new ATOM 0 HG22 VAL A 17 1.255 -1.388 3.263 1.00 52.44 H new ATOM 0 HG23 VAL A 17 2.055 -2.086 1.834 1.00 52.44 H new ATOM 254 N ARG A 18 -0.632 -5.944 1.505 1.00 40.21 N ATOM 255 CA ARG A 18 -1.536 -7.045 1.179 1.00 40.45 C ATOM 256 C ARG A 18 -1.821 -7.841 2.457 1.00 60.12 C ATOM 257 O ARG A 18 -2.989 -8.014 2.799 1.00 63.01 O ATOM 258 CB ARG A 18 -0.916 -7.920 0.063 1.00 73.44 C ATOM 259 CG ARG A 18 -1.955 -8.690 -0.758 1.00 33.40 C ATOM 260 CD ARG A 18 -1.613 -10.172 -0.937 1.00 13.34 C ATOM 261 NE ARG A 18 -0.423 -10.505 -1.744 1.00 64.13 N ATOM 262 CZ ARG A 18 -0.152 -11.761 -2.136 1.00 23.43 C ATOM 263 NH1 ARG A 18 -0.887 -12.788 -1.718 1.00 51.51 N ATOM 264 NH2 ARG A 18 0.847 -12.001 -2.968 1.00 52.33 N ATOM 0 H ARG A 18 0.237 -5.960 0.971 1.00 40.21 H new ATOM 0 HA ARG A 18 -2.484 -6.668 0.797 1.00 40.45 H new ATOM 0 HB2 ARG A 18 -0.335 -7.285 -0.605 1.00 73.44 H new ATOM 0 HB3 ARG A 18 -0.221 -8.630 0.512 1.00 73.44 H new ATOM 0 HG2 ARG A 18 -2.927 -8.605 -0.271 1.00 33.40 H new ATOM 0 HG3 ARG A 18 -2.048 -8.225 -1.740 1.00 33.40 H new ATOM 0 HD2 ARG A 18 -1.481 -10.608 0.053 1.00 13.34 H new ATOM 0 HD3 ARG A 18 -2.474 -10.663 -1.389 1.00 13.34 H new ATOM 0 HE ARG A 18 0.215 -9.756 -2.013 1.00 64.13 H new ATOM 0 HH11 ARG A 18 -1.673 -12.629 -1.088 1.00 51.51 H new ATOM 0 HH12 ARG A 18 -0.664 -13.734 -2.028 1.00 51.51 H new ATOM 0 HH21 ARG A 18 1.417 -11.230 -3.316 1.00 52.33 H new ATOM 0 HH22 ARG A 18 1.048 -12.957 -3.262 1.00 52.33 H new ATOM 275 N ASP A 19 -0.761 -8.242 3.165 1.00 33.20 N ATOM 276 CA ASP A 19 -0.744 -9.035 4.398 1.00 21.12 C ATOM 277 C ASP A 19 -0.917 -8.185 5.665 1.00 34.21 C ATOM 278 O ASP A 19 -0.573 -8.606 6.773 1.00 31.10 O ATOM 279 CB ASP A 19 0.563 -9.837 4.495 1.00 23.12 C ATOM 280 CG ASP A 19 0.343 -11.108 5.329 1.00 40.52 C ATOM 281 OD1 ASP A 19 -0.348 -12.033 4.831 1.00 14.42 O ATOM 282 OD2 ASP A 19 0.856 -11.236 6.462 1.00 72.23 O ATOM 0 H ASP A 19 0.184 -8.001 2.866 1.00 33.20 H new ATOM 0 HA ASP A 19 -1.599 -9.709 4.342 1.00 21.12 H new ATOM 0 HB2 ASP A 19 0.910 -10.104 3.497 1.00 23.12 H new ATOM 0 HB3 ASP A 19 1.341 -9.225 4.950 1.00 23.12 H new ATOM 286 N HIS A 20 -1.415 -6.960 5.520 1.00 40.13 N ATOM 287 CA HIS A 20 -1.992 -6.199 6.609 1.00 55.13 C ATOM 288 C HIS A 20 -3.432 -5.831 6.284 1.00 40.54 C ATOM 289 O HIS A 20 -4.270 -5.815 7.178 1.00 40.32 O ATOM 290 CB HIS A 20 -1.163 -4.944 6.875 1.00 42.23 C ATOM 291 CG HIS A 20 0.107 -5.204 7.644 1.00 12.51 C ATOM 292 ND1 HIS A 20 0.201 -5.788 8.890 1.00 35.43 N ATOM 293 CD2 HIS A 20 1.369 -4.858 7.247 1.00 60.32 C ATOM 294 CE1 HIS A 20 1.498 -5.787 9.241 1.00 15.23 C ATOM 295 NE2 HIS A 20 2.246 -5.225 8.273 1.00 35.01 N ATOM 0 H HIS A 20 -1.426 -6.467 4.627 1.00 40.13 H new ATOM 0 HA HIS A 20 -1.986 -6.812 7.510 1.00 55.13 H new ATOM 0 HB2 HIS A 20 -0.911 -4.478 5.922 1.00 42.23 H new ATOM 0 HB3 HIS A 20 -1.772 -4.229 7.428 1.00 42.23 H new ATOM 0 HD2 HIS A 20 1.639 -4.388 6.313 1.00 60.32 H new ATOM 0 HE1 HIS A 20 1.886 -6.181 10.169 1.00 15.23 H new ATOM 0 HE2 HIS A 20 3.257 -5.092 8.285 1.00 35.01 H new ATOM 302 N PHE A 21 -3.756 -5.489 5.036 1.00 74.15 N ATOM 303 CA PHE A 21 -5.048 -4.897 4.750 1.00 33.21 C ATOM 304 C PHE A 21 -6.146 -5.920 4.498 1.00 34.23 C ATOM 305 O PHE A 21 -7.313 -5.618 4.754 1.00 13.32 O ATOM 306 CB PHE A 21 -4.969 -3.847 3.645 1.00 40.25 C ATOM 307 CG PHE A 21 -6.139 -2.886 3.700 1.00 74.25 C ATOM 308 CD1 PHE A 21 -6.513 -2.286 4.915 1.00 15.14 C ATOM 309 CD2 PHE A 21 -6.847 -2.579 2.533 1.00 53.34 C ATOM 310 CE1 PHE A 21 -7.636 -1.445 4.983 1.00 2.12 C ATOM 311 CE2 PHE A 21 -7.958 -1.717 2.592 1.00 22.32 C ATOM 312 CZ PHE A 21 -8.370 -1.172 3.820 1.00 34.34 C ATOM 0 H PHE A 21 -3.149 -5.612 4.226 1.00 74.15 H new ATOM 0 HA PHE A 21 -5.340 -4.379 5.663 1.00 33.21 H new ATOM 0 HB2 PHE A 21 -4.036 -3.290 3.738 1.00 40.25 H new ATOM 0 HB3 PHE A 21 -4.950 -4.342 2.674 1.00 40.25 H new ATOM 0 HD1 PHE A 21 -5.931 -2.474 5.805 1.00 15.14 H new ATOM 0 HD2 PHE A 21 -6.541 -3.003 1.588 1.00 53.34 H new ATOM 0 HE1 PHE A 21 -7.933 -1.011 5.926 1.00 2.12 H new ATOM 0 HE2 PHE A 21 -8.497 -1.473 1.688 1.00 22.32 H new ATOM 0 HZ PHE A 21 -9.248 -0.545 3.868 1.00 34.34 H new ATOM 321 N SER A 22 -5.816 -7.155 4.106 1.00 0.10 N ATOM 322 CA SER A 22 -6.831 -8.203 4.103 1.00 71.43 C ATOM 323 C SER A 22 -7.316 -8.500 5.537 1.00 71.13 C ATOM 324 O SER A 22 -8.359 -9.124 5.728 1.00 31.01 O ATOM 325 CB SER A 22 -6.333 -9.429 3.329 1.00 31.43 C ATOM 326 OG SER A 22 -5.416 -10.227 4.047 1.00 71.44 O ATOM 0 H SER A 22 -4.887 -7.443 3.798 1.00 0.10 H new ATOM 0 HA SER A 22 -7.716 -7.860 3.568 1.00 71.43 H new ATOM 0 HB2 SER A 22 -7.190 -10.041 3.048 1.00 31.43 H new ATOM 0 HB3 SER A 22 -5.863 -9.096 2.404 1.00 31.43 H new ATOM 0 HG SER A 22 -5.143 -10.989 3.495 1.00 71.44 H new ATOM 331 N ASP A 23 -6.628 -7.982 6.563 1.00 14.53 N ATOM 332 CA ASP A 23 -7.009 -8.121 7.970 1.00 32.14 C ATOM 333 C ASP A 23 -8.209 -7.220 8.308 1.00 75.12 C ATOM 334 O ASP A 23 -8.776 -7.290 9.403 1.00 24.41 O ATOM 335 CB ASP A 23 -5.787 -7.795 8.844 1.00 11.24 C ATOM 336 CG ASP A 23 -5.804 -8.392 10.243 1.00 41.24 C ATOM 337 OD1 ASP A 23 -6.690 -9.212 10.573 1.00 64.01 O ATOM 338 OD2 ASP A 23 -4.824 -8.117 10.982 1.00 74.05 O ATOM 0 H ASP A 23 -5.772 -7.443 6.432 1.00 14.53 H new ATOM 0 HA ASP A 23 -7.324 -9.145 8.168 1.00 32.14 H new ATOM 0 HB2 ASP A 23 -4.891 -8.144 8.330 1.00 11.24 H new ATOM 0 HB3 ASP A 23 -5.703 -6.712 8.931 1.00 11.24 H new ATOM 342 N MET A 24 -8.622 -6.375 7.351 1.00 15.52 N ATOM 343 CA MET A 24 -9.530 -5.243 7.526 1.00 75.15 C ATOM 344 C MET A 24 -10.677 -5.247 6.499 1.00 34.14 C ATOM 345 O MET A 24 -11.639 -4.484 6.663 1.00 64.24 O ATOM 346 CB MET A 24 -8.736 -3.923 7.466 1.00 11.51 C ATOM 347 CG MET A 24 -7.364 -4.013 8.152 1.00 72.32 C ATOM 348 SD MET A 24 -6.574 -2.444 8.569 1.00 12.22 S ATOM 349 CE MET A 24 -4.855 -3.000 8.482 1.00 44.43 C ATOM 0 H MET A 24 -8.312 -6.473 6.384 1.00 15.52 H new ATOM 0 HA MET A 24 -9.995 -5.337 8.507 1.00 75.15 H new ATOM 0 HB2 MET A 24 -8.596 -3.637 6.423 1.00 11.51 H new ATOM 0 HB3 MET A 24 -9.320 -3.133 7.938 1.00 11.51 H new ATOM 0 HG2 MET A 24 -7.477 -4.593 9.068 1.00 72.32 H new ATOM 0 HG3 MET A 24 -6.692 -4.572 7.501 1.00 72.32 H new ATOM 0 HE1 MET A 24 -4.214 -2.281 8.992 1.00 44.43 H new ATOM 0 HE2 MET A 24 -4.763 -3.973 8.964 1.00 44.43 H new ATOM 0 HE3 MET A 24 -4.551 -3.081 7.438 1.00 44.43 H new ATOM 357 N GLY A 25 -10.633 -6.105 5.474 1.00 72.23 N ATOM 358 CA GLY A 25 -11.775 -6.398 4.617 1.00 44.41 C ATOM 359 C GLY A 25 -11.389 -7.222 3.393 1.00 41.44 C ATOM 360 O GLY A 25 -10.255 -7.686 3.273 1.00 0.21 O ATOM 0 H GLY A 25 -9.790 -6.619 5.217 1.00 72.23 H new ATOM 0 HA2 GLY A 25 -12.528 -6.937 5.192 1.00 44.41 H new ATOM 0 HA3 GLY A 25 -12.231 -5.463 4.293 1.00 44.41 H new ATOM 364 N GLU A 26 -12.336 -7.450 2.483 1.00 15.12 N ATOM 365 CA GLU A 26 -12.088 -8.050 1.177 1.00 43.23 C ATOM 366 C GLU A 26 -11.866 -6.933 0.174 1.00 35.40 C ATOM 367 O GLU A 26 -12.819 -6.310 -0.305 1.00 14.33 O ATOM 368 CB GLU A 26 -13.250 -8.928 0.729 1.00 31.01 C ATOM 369 CG GLU A 26 -13.164 -10.306 1.375 1.00 41.22 C ATOM 370 CD GLU A 26 -14.337 -11.152 0.907 1.00 64.14 C ATOM 371 OE1 GLU A 26 -15.455 -10.955 1.428 1.00 24.24 O ATOM 372 OE2 GLU A 26 -14.162 -12.020 0.024 1.00 51.33 O ATOM 0 H GLU A 26 -13.317 -7.217 2.639 1.00 15.12 H new ATOM 0 HA GLU A 26 -11.208 -8.689 1.244 1.00 43.23 H new ATOM 0 HB2 GLU A 26 -14.195 -8.454 0.996 1.00 31.01 H new ATOM 0 HB3 GLU A 26 -13.239 -9.028 -0.356 1.00 31.01 H new ATOM 0 HG2 GLU A 26 -12.223 -10.788 1.108 1.00 41.22 H new ATOM 0 HG3 GLU A 26 -13.178 -10.213 2.461 1.00 41.22 H new ATOM 377 N ILE A 27 -10.600 -6.684 -0.137 1.00 33.34 N ATOM 378 CA ILE A 27 -10.237 -5.847 -1.261 1.00 3.32 C ATOM 379 C ILE A 27 -10.601 -6.617 -2.533 1.00 12.10 C ATOM 380 O ILE A 27 -10.425 -7.835 -2.608 1.00 40.24 O ATOM 381 CB ILE A 27 -8.746 -5.458 -1.175 1.00 35.20 C ATOM 382 CG1 ILE A 27 -8.372 -4.848 0.200 1.00 24.42 C ATOM 383 CG2 ILE A 27 -8.452 -4.427 -2.270 1.00 3.53 C ATOM 384 CD1 ILE A 27 -7.483 -5.769 1.047 1.00 55.11 C ATOM 0 H ILE A 27 -9.805 -7.056 0.382 1.00 33.34 H new ATOM 0 HA ILE A 27 -10.781 -4.902 -1.262 1.00 3.32 H new ATOM 0 HB ILE A 27 -8.153 -6.364 -1.305 1.00 35.20 H new ATOM 0 HG12 ILE A 27 -7.857 -3.901 0.042 1.00 24.42 H new ATOM 0 HG13 ILE A 27 -9.285 -4.626 0.752 1.00 24.42 H new ATOM 0 HG21 ILE A 27 -7.402 -4.139 -2.226 1.00 3.53 H new ATOM 0 HG22 ILE A 27 -8.668 -4.861 -3.246 1.00 3.53 H new ATOM 0 HG23 ILE A 27 -9.076 -3.547 -2.118 1.00 3.53 H new ATOM 0 HD11 ILE A 27 -7.257 -5.284 1.997 1.00 55.11 H new ATOM 0 HD12 ILE A 27 -8.005 -6.707 1.234 1.00 55.11 H new ATOM 0 HD13 ILE A 27 -6.555 -5.971 0.513 1.00 55.11 H new ATOM 395 N ALA A 28 -11.110 -5.884 -3.521 1.00 55.31 N ATOM 396 CA ALA A 28 -11.389 -6.361 -4.865 1.00 14.22 C ATOM 397 C ALA A 28 -10.178 -6.027 -5.715 1.00 75.11 C ATOM 398 O ALA A 28 -9.395 -6.903 -6.063 1.00 35.43 O ATOM 399 CB ALA A 28 -12.653 -5.709 -5.449 1.00 24.11 C ATOM 0 H ALA A 28 -11.348 -4.900 -3.397 1.00 55.31 H new ATOM 0 HA ALA A 28 -11.575 -7.435 -4.848 1.00 14.22 H new ATOM 0 HB1 ALA A 28 -12.828 -6.091 -6.455 1.00 24.11 H new ATOM 0 HB2 ALA A 28 -13.509 -5.945 -4.817 1.00 24.11 H new ATOM 0 HB3 ALA A 28 -12.519 -4.628 -5.490 1.00 24.11 H new ATOM 405 N THR A 29 -9.978 -4.739 -5.988 1.00 62.22 N ATOM 406 CA THR A 29 -8.877 -4.240 -6.791 1.00 3.50 C ATOM 407 C THR A 29 -7.909 -3.556 -5.838 1.00 63.31 C ATOM 408 O THR A 29 -8.092 -2.397 -5.466 1.00 40.42 O ATOM 409 CB THR A 29 -9.385 -3.341 -7.929 1.00 11.13 C ATOM 410 OG1 THR A 29 -10.335 -4.024 -8.728 1.00 45.21 O ATOM 411 CG2 THR A 29 -8.247 -2.908 -8.857 1.00 12.51 C ATOM 0 H THR A 29 -10.594 -4.001 -5.647 1.00 62.22 H new ATOM 0 HA THR A 29 -8.350 -5.045 -7.303 1.00 3.50 H new ATOM 0 HB THR A 29 -9.833 -2.470 -7.452 1.00 11.13 H new ATOM 0 HG1 THR A 29 -10.646 -3.432 -9.445 1.00 45.21 H new ATOM 0 HG21 THR A 29 -8.645 -2.274 -9.649 1.00 12.51 H new ATOM 0 HG22 THR A 29 -7.503 -2.352 -8.286 1.00 12.51 H new ATOM 0 HG23 THR A 29 -7.781 -3.790 -9.298 1.00 12.51 H new ATOM 419 N LEU A 30 -6.898 -4.304 -5.405 1.00 52.14 N ATOM 420 CA LEU A 30 -5.717 -3.786 -4.752 1.00 73.21 C ATOM 421 C LEU A 30 -4.754 -3.412 -5.859 1.00 73.21 C ATOM 422 O LEU A 30 -4.473 -4.249 -6.713 1.00 31.42 O ATOM 423 CB LEU A 30 -5.119 -4.870 -3.850 1.00 55.13 C ATOM 424 CG LEU A 30 -3.927 -4.349 -3.028 1.00 40.21 C ATOM 425 CD1 LEU A 30 -4.111 -4.726 -1.556 1.00 15.11 C ATOM 426 CD2 LEU A 30 -2.595 -4.873 -3.573 1.00 71.13 C ATOM 0 H LEU A 30 -6.885 -5.319 -5.506 1.00 52.14 H new ATOM 0 HA LEU A 30 -5.938 -2.922 -4.125 1.00 73.21 H new ATOM 0 HB2 LEU A 30 -5.889 -5.244 -3.174 1.00 55.13 H new ATOM 0 HB3 LEU A 30 -4.796 -5.712 -4.462 1.00 55.13 H new ATOM 0 HG LEU A 30 -3.898 -3.263 -3.112 1.00 40.21 H new ATOM 0 HD11 LEU A 30 -3.265 -4.355 -0.977 1.00 15.11 H new ATOM 0 HD12 LEU A 30 -5.032 -4.281 -1.179 1.00 15.11 H new ATOM 0 HD13 LEU A 30 -4.167 -5.811 -1.462 1.00 15.11 H new ATOM 0 HD21 LEU A 30 -1.776 -4.484 -2.968 1.00 71.13 H new ATOM 0 HD22 LEU A 30 -2.589 -5.962 -3.535 1.00 71.13 H new ATOM 0 HD23 LEU A 30 -2.470 -4.546 -4.605 1.00 71.13 H new ATOM 437 N TYR A 31 -4.299 -2.169 -5.909 1.00 14.44 N ATOM 438 CA TYR A 31 -3.187 -1.781 -6.752 1.00 73.03 C ATOM 439 C TYR A 31 -2.538 -0.547 -6.179 1.00 63.34 C ATOM 440 O TYR A 31 -3.159 0.283 -5.521 1.00 0.54 O ATOM 441 CB TYR A 31 -3.598 -1.552 -8.228 1.00 5.12 C ATOM 442 CG TYR A 31 -4.405 -0.310 -8.591 1.00 54.15 C ATOM 443 CD1 TYR A 31 -5.197 0.369 -7.644 1.00 53.12 C ATOM 444 CD2 TYR A 31 -4.345 0.184 -9.911 1.00 24.32 C ATOM 445 CE1 TYR A 31 -5.888 1.537 -7.995 1.00 13.23 C ATOM 446 CE2 TYR A 31 -5.066 1.336 -10.276 1.00 14.42 C ATOM 447 CZ TYR A 31 -5.847 2.020 -9.318 1.00 52.33 C ATOM 448 OH TYR A 31 -6.517 3.158 -9.651 1.00 11.21 O ATOM 0 H TYR A 31 -4.694 -1.403 -5.364 1.00 14.44 H new ATOM 0 HA TYR A 31 -2.475 -2.606 -6.763 1.00 73.03 H new ATOM 0 HB2 TYR A 31 -2.686 -1.536 -8.824 1.00 5.12 H new ATOM 0 HB3 TYR A 31 -4.172 -2.422 -8.547 1.00 5.12 H new ATOM 0 HD1 TYR A 31 -5.272 -0.014 -6.637 1.00 53.12 H new ATOM 0 HD2 TYR A 31 -3.741 -0.326 -10.647 1.00 24.32 H new ATOM 0 HE1 TYR A 31 -6.455 2.070 -7.247 1.00 13.23 H new ATOM 0 HE2 TYR A 31 -5.022 1.699 -11.292 1.00 14.42 H new ATOM 0 HH TYR A 31 -6.382 3.350 -10.602 1.00 11.21 H new ATOM 457 N VAL A 32 -1.274 -0.417 -6.504 1.00 30.23 N ATOM 458 CA VAL A 32 -0.493 0.773 -6.468 1.00 62.14 C ATOM 459 C VAL A 32 -0.563 1.564 -7.742 1.00 52.25 C ATOM 460 O VAL A 32 -0.295 1.079 -8.836 1.00 10.10 O ATOM 461 CB VAL A 32 0.848 0.455 -5.825 1.00 21.21 C ATOM 462 CG1 VAL A 32 1.441 -0.899 -6.187 1.00 12.32 C ATOM 463 CG2 VAL A 32 1.941 1.468 -6.155 1.00 11.40 C ATOM 0 H VAL A 32 -0.729 -1.217 -6.827 1.00 30.23 H new ATOM 0 HA VAL A 32 -0.913 1.532 -5.807 1.00 62.14 H new ATOM 0 HB VAL A 32 0.578 0.475 -4.769 1.00 21.21 H new ATOM 0 HG11 VAL A 32 2.396 -1.026 -5.677 1.00 12.32 H new ATOM 0 HG12 VAL A 32 0.757 -1.690 -5.880 1.00 12.32 H new ATOM 0 HG13 VAL A 32 1.596 -0.952 -7.265 1.00 12.32 H new ATOM 0 HG21 VAL A 32 2.868 1.176 -5.662 1.00 11.40 H new ATOM 0 HG22 VAL A 32 2.097 1.497 -7.233 1.00 11.40 H new ATOM 0 HG23 VAL A 32 1.639 2.455 -5.805 1.00 11.40 H new ATOM 473 N GLN A 33 -0.978 2.813 -7.579 1.00 43.34 N ATOM 474 CA GLN A 33 -0.808 3.814 -8.604 1.00 11.44 C ATOM 475 C GLN A 33 0.591 4.427 -8.526 1.00 71.25 C ATOM 476 O GLN A 33 0.984 5.071 -9.498 1.00 41.41 O ATOM 477 CB GLN A 33 -1.906 4.886 -8.474 1.00 30.42 C ATOM 478 CG GLN A 33 -3.316 4.319 -8.723 1.00 64.42 C ATOM 479 CD GLN A 33 -4.280 5.406 -9.188 1.00 74.41 C ATOM 480 OE1 GLN A 33 -4.206 5.857 -10.332 1.00 33.33 O ATOM 481 NE2 GLN A 33 -5.157 5.903 -8.334 1.00 64.33 N ATOM 0 H GLN A 33 -1.439 3.152 -6.734 1.00 43.34 H new ATOM 0 HA GLN A 33 -0.905 3.347 -9.584 1.00 11.44 H new ATOM 0 HB2 GLN A 33 -1.865 5.324 -7.477 1.00 30.42 H new ATOM 0 HB3 GLN A 33 -1.710 5.690 -9.184 1.00 30.42 H new ATOM 0 HG2 GLN A 33 -3.265 3.530 -9.474 1.00 64.42 H new ATOM 0 HG3 GLN A 33 -3.693 3.864 -7.807 1.00 64.42 H new ATOM 0 HE21 GLN A 33 -5.216 5.528 -7.387 1.00 64.33 H new ATOM 0 HE22 GLN A 33 -5.775 6.662 -8.621 1.00 64.33 H new ATOM 488 N VAL A 34 1.318 4.278 -7.406 1.00 52.14 N ATOM 489 CA VAL A 34 2.555 5.040 -7.192 1.00 14.11 C ATOM 490 C VAL A 34 3.492 4.264 -6.267 1.00 63.51 C ATOM 491 O VAL A 34 3.308 4.251 -5.051 1.00 41.21 O ATOM 492 CB VAL A 34 2.280 6.492 -6.715 1.00 25.21 C ATOM 493 CG1 VAL A 34 2.294 7.504 -7.868 1.00 5.21 C ATOM 494 CG2 VAL A 34 0.929 6.672 -6.005 1.00 61.23 C ATOM 0 H VAL A 34 1.073 3.645 -6.645 1.00 52.14 H new ATOM 0 HA VAL A 34 3.063 5.154 -8.150 1.00 14.11 H new ATOM 0 HB VAL A 34 3.094 6.678 -6.014 1.00 25.21 H new ATOM 0 HG11 VAL A 34 2.096 8.503 -7.478 1.00 5.21 H new ATOM 0 HG12 VAL A 34 3.270 7.490 -8.352 1.00 5.21 H new ATOM 0 HG13 VAL A 34 1.525 7.239 -8.594 1.00 5.21 H new ATOM 0 HG21 VAL A 34 0.813 7.713 -5.703 1.00 61.23 H new ATOM 0 HG22 VAL A 34 0.122 6.399 -6.684 1.00 61.23 H new ATOM 0 HG23 VAL A 34 0.893 6.032 -5.123 1.00 61.23 H new ATOM 504 N TYR A 35 4.452 3.551 -6.857 1.00 53.14 N ATOM 505 CA TYR A 35 5.538 2.841 -6.188 1.00 72.15 C ATOM 506 C TYR A 35 6.679 3.829 -5.974 1.00 62.51 C ATOM 507 O TYR A 35 6.988 4.602 -6.880 1.00 61.34 O ATOM 508 CB TYR A 35 5.977 1.694 -7.116 1.00 64.41 C ATOM 509 CG TYR A 35 7.349 1.096 -6.849 1.00 11.42 C ATOM 510 CD1 TYR A 35 7.637 0.498 -5.609 1.00 35.11 C ATOM 511 CD2 TYR A 35 8.338 1.119 -7.854 1.00 62.33 C ATOM 512 CE1 TYR A 35 8.894 -0.093 -5.386 1.00 53.13 C ATOM 513 CE2 TYR A 35 9.588 0.506 -7.647 1.00 2.40 C ATOM 514 CZ TYR A 35 9.866 -0.115 -6.409 1.00 2.21 C ATOM 515 OH TYR A 35 11.040 -0.779 -6.212 1.00 73.15 O ATOM 0 H TYR A 35 4.493 3.449 -7.871 1.00 53.14 H new ATOM 0 HA TYR A 35 5.235 2.433 -5.224 1.00 72.15 H new ATOM 0 HB2 TYR A 35 5.237 0.896 -7.047 1.00 64.41 H new ATOM 0 HB3 TYR A 35 5.957 2.059 -8.143 1.00 64.41 H new ATOM 0 HD1 TYR A 35 6.892 0.493 -4.827 1.00 35.11 H new ATOM 0 HD2 TYR A 35 8.134 1.612 -8.793 1.00 62.33 H new ATOM 0 HE1 TYR A 35 9.117 -0.533 -4.425 1.00 53.13 H new ATOM 0 HE2 TYR A 35 10.331 0.510 -8.431 1.00 2.40 H new ATOM 0 HH TYR A 35 11.599 -0.699 -7.013 1.00 73.15 H new ATOM 524 N GLU A 36 7.312 3.812 -4.804 1.00 1.41 N ATOM 525 CA GLU A 36 8.558 4.533 -4.584 1.00 2.14 C ATOM 526 C GLU A 36 9.706 3.729 -5.195 1.00 62.22 C ATOM 527 O GLU A 36 9.981 2.631 -4.727 1.00 34.32 O ATOM 528 CB GLU A 36 8.778 4.743 -3.073 1.00 14.04 C ATOM 529 CG GLU A 36 8.375 6.155 -2.630 1.00 52.23 C ATOM 530 CD GLU A 36 9.293 7.257 -3.169 1.00 54.45 C ATOM 531 OE1 GLU A 36 10.126 6.983 -4.066 1.00 0.34 O ATOM 532 OE2 GLU A 36 9.131 8.400 -2.690 1.00 1.43 O ATOM 0 H GLU A 36 6.977 3.301 -3.988 1.00 1.41 H new ATOM 0 HA GLU A 36 8.516 5.513 -5.060 1.00 2.14 H new ATOM 0 HB2 GLU A 36 8.198 4.008 -2.515 1.00 14.04 H new ATOM 0 HB3 GLU A 36 9.827 4.572 -2.831 1.00 14.04 H new ATOM 0 HG2 GLU A 36 7.355 6.352 -2.959 1.00 52.23 H new ATOM 0 HG3 GLU A 36 8.373 6.197 -1.541 1.00 52.23 H new ATOM 537 N SER A 37 10.393 4.243 -6.223 1.00 44.01 N ATOM 538 CA SER A 37 11.559 3.556 -6.784 1.00 22.53 C ATOM 539 C SER A 37 12.822 3.734 -5.920 1.00 23.42 C ATOM 540 O SER A 37 13.874 3.159 -6.225 1.00 4.10 O ATOM 541 CB SER A 37 11.781 4.003 -8.234 1.00 32.23 C ATOM 542 OG SER A 37 12.226 5.342 -8.328 1.00 41.04 O ATOM 0 H SER A 37 10.163 5.126 -6.679 1.00 44.01 H new ATOM 0 HA SER A 37 11.353 2.486 -6.782 1.00 22.53 H new ATOM 0 HB2 SER A 37 12.513 3.347 -8.705 1.00 32.23 H new ATOM 0 HB3 SER A 37 10.850 3.893 -8.791 1.00 32.23 H new ATOM 0 HG SER A 37 12.354 5.579 -9.270 1.00 41.04 H new ATOM 547 N SER A 38 12.734 4.534 -4.854 1.00 32.53 N ATOM 548 CA SER A 38 13.870 5.021 -4.086 1.00 2.34 C ATOM 549 C SER A 38 13.768 4.677 -2.598 1.00 2.21 C ATOM 550 O SER A 38 14.795 4.710 -1.909 1.00 3.21 O ATOM 551 CB SER A 38 13.929 6.545 -4.270 1.00 33.22 C ATOM 552 OG SER A 38 13.934 6.884 -5.645 1.00 22.12 O ATOM 0 H SER A 38 11.840 4.868 -4.495 1.00 32.53 H new ATOM 0 HA SER A 38 14.776 4.536 -4.450 1.00 2.34 H new ATOM 0 HB2 SER A 38 13.073 7.009 -3.779 1.00 33.22 H new ATOM 0 HB3 SER A 38 14.824 6.940 -3.790 1.00 33.22 H new ATOM 0 HG SER A 38 13.970 7.859 -5.742 1.00 22.12 H new ATOM 557 N LEU A 39 12.562 4.361 -2.112 1.00 73.55 N ATOM 558 CA LEU A 39 12.170 4.273 -0.708 1.00 12.33 C ATOM 559 C LEU A 39 11.123 3.168 -0.555 1.00 51.01 C ATOM 560 O LEU A 39 10.787 2.482 -1.513 1.00 75.54 O ATOM 561 CB LEU A 39 11.565 5.613 -0.242 1.00 42.01 C ATOM 562 CG LEU A 39 12.496 6.833 -0.315 1.00 32.50 C ATOM 563 CD1 LEU A 39 11.682 8.073 0.048 1.00 52.22 C ATOM 564 CD2 LEU A 39 13.679 6.706 0.653 1.00 24.11 C ATOM 0 H LEU A 39 11.784 4.146 -2.735 1.00 73.55 H new ATOM 0 HA LEU A 39 13.047 4.049 -0.101 1.00 12.33 H new ATOM 0 HB2 LEU A 39 10.681 5.819 -0.845 1.00 42.01 H new ATOM 0 HB3 LEU A 39 11.229 5.498 0.788 1.00 42.01 H new ATOM 0 HG LEU A 39 12.901 6.904 -1.324 1.00 32.50 H new ATOM 0 HD11 LEU A 39 12.322 8.954 0.003 1.00 52.22 H new ATOM 0 HD12 LEU A 39 10.858 8.187 -0.657 1.00 52.22 H new ATOM 0 HD13 LEU A 39 11.284 7.964 1.057 1.00 52.22 H new ATOM 0 HD21 LEU A 39 14.313 7.589 0.570 1.00 24.11 H new ATOM 0 HD22 LEU A 39 13.306 6.621 1.674 1.00 24.11 H new ATOM 0 HD23 LEU A 39 14.259 5.818 0.404 1.00 24.11 H new ATOM 575 N GLU A 40 10.581 2.994 0.646 1.00 75.41 N ATOM 576 CA GLU A 40 9.781 1.851 1.034 1.00 51.43 C ATOM 577 C GLU A 40 8.344 2.315 1.294 1.00 64.13 C ATOM 578 O GLU A 40 7.864 2.298 2.426 1.00 21.41 O ATOM 579 CB GLU A 40 10.446 1.106 2.204 1.00 12.32 C ATOM 580 CG GLU A 40 11.866 0.598 1.879 1.00 51.03 C ATOM 581 CD GLU A 40 13.000 1.634 1.996 1.00 64.22 C ATOM 582 OE1 GLU A 40 12.818 2.731 2.588 1.00 51.44 O ATOM 583 OE2 GLU A 40 14.134 1.304 1.587 1.00 41.43 O ATOM 0 H GLU A 40 10.694 3.673 1.399 1.00 75.41 H new ATOM 0 HA GLU A 40 9.724 1.115 0.232 1.00 51.43 H new ATOM 0 HB2 GLU A 40 10.494 1.770 3.067 1.00 12.32 H new ATOM 0 HB3 GLU A 40 9.821 0.259 2.488 1.00 12.32 H new ATOM 0 HG2 GLU A 40 12.093 -0.235 2.544 1.00 51.03 H new ATOM 0 HG3 GLU A 40 11.865 0.204 0.863 1.00 51.03 H new ATOM 588 N SER A 41 7.670 2.759 0.228 1.00 35.53 N ATOM 589 CA SER A 41 6.334 3.341 0.292 1.00 4.52 C ATOM 590 C SER A 41 5.393 2.656 -0.701 1.00 24.42 C ATOM 591 O SER A 41 5.836 2.081 -1.703 1.00 51.41 O ATOM 592 CB SER A 41 6.452 4.842 0.020 1.00 60.54 C ATOM 593 OG SER A 41 5.387 5.559 0.604 1.00 23.12 O ATOM 0 H SER A 41 8.048 2.721 -0.718 1.00 35.53 H new ATOM 0 HA SER A 41 5.904 3.188 1.282 1.00 4.52 H new ATOM 0 HB2 SER A 41 7.399 5.211 0.414 1.00 60.54 H new ATOM 0 HB3 SER A 41 6.464 5.018 -1.056 1.00 60.54 H new ATOM 0 HG SER A 41 5.084 5.094 1.412 1.00 23.12 H new ATOM 598 N LEU A 42 4.090 2.720 -0.416 1.00 13.32 N ATOM 599 CA LEU A 42 3.028 2.171 -1.246 1.00 41.31 C ATOM 600 C LEU A 42 1.839 3.128 -1.174 1.00 62.24 C ATOM 601 O LEU A 42 1.291 3.332 -0.087 1.00 32.31 O ATOM 602 CB LEU A 42 2.654 0.743 -0.772 1.00 74.05 C ATOM 603 CG LEU A 42 1.895 -0.097 -1.825 1.00 33.43 C ATOM 604 CD1 LEU A 42 0.494 0.445 -2.120 1.00 51.12 C ATOM 605 CD2 LEU A 42 2.768 -0.300 -3.041 1.00 20.54 C ATOM 0 H LEU A 42 3.739 3.172 0.429 1.00 13.32 H new ATOM 0 HA LEU A 42 3.353 2.078 -2.282 1.00 41.31 H new ATOM 0 HB2 LEU A 42 3.566 0.215 -0.491 1.00 74.05 H new ATOM 0 HB3 LEU A 42 2.041 0.820 0.126 1.00 74.05 H new ATOM 0 HG LEU A 42 1.696 -1.087 -1.414 1.00 33.43 H new ATOM 0 HD11 LEU A 42 0.010 -0.185 -2.866 1.00 51.12 H new ATOM 0 HD12 LEU A 42 -0.097 0.443 -1.204 1.00 51.12 H new ATOM 0 HD13 LEU A 42 0.571 1.464 -2.500 1.00 51.12 H new ATOM 0 HD21 LEU A 42 2.230 -0.892 -3.781 1.00 20.54 H new ATOM 0 HD22 LEU A 42 3.026 0.668 -3.470 1.00 20.54 H new ATOM 0 HD23 LEU A 42 3.680 -0.823 -2.751 1.00 20.54 H new ATOM 616 N VAL A 43 1.409 3.695 -2.305 1.00 2.34 N ATOM 617 CA VAL A 43 0.237 4.566 -2.382 1.00 40.53 C ATOM 618 C VAL A 43 -0.679 4.097 -3.531 1.00 3.53 C ATOM 619 O VAL A 43 -0.212 3.564 -4.544 1.00 1.50 O ATOM 620 CB VAL A 43 0.727 6.032 -2.494 1.00 34.43 C ATOM 621 CG1 VAL A 43 -0.392 7.057 -2.747 1.00 71.33 C ATOM 622 CG2 VAL A 43 1.478 6.475 -1.230 1.00 14.41 C ATOM 0 H VAL A 43 1.873 3.559 -3.203 1.00 2.34 H new ATOM 0 HA VAL A 43 -0.378 4.512 -1.484 1.00 40.53 H new ATOM 0 HB VAL A 43 1.386 6.022 -3.362 1.00 34.43 H new ATOM 0 HG11 VAL A 43 0.038 8.057 -2.812 1.00 71.33 H new ATOM 0 HG12 VAL A 43 -0.899 6.819 -3.682 1.00 71.33 H new ATOM 0 HG13 VAL A 43 -1.109 7.023 -1.927 1.00 71.33 H new ATOM 0 HG21 VAL A 43 1.806 7.508 -1.345 1.00 14.41 H new ATOM 0 HG22 VAL A 43 0.816 6.399 -0.368 1.00 14.41 H new ATOM 0 HG23 VAL A 43 2.346 5.833 -1.079 1.00 14.41 H new ATOM 632 N GLY A 44 -1.993 4.293 -3.389 1.00 21.03 N ATOM 633 CA GLY A 44 -3.003 3.956 -4.391 1.00 54.35 C ATOM 634 C GLY A 44 -4.208 3.292 -3.739 1.00 1.51 C ATOM 635 O GLY A 44 -4.185 2.084 -3.506 1.00 1.40 O ATOM 0 H GLY A 44 -2.394 4.704 -2.546 1.00 21.03 H new ATOM 0 HA2 GLY A 44 -3.318 4.859 -4.915 1.00 54.35 H new ATOM 0 HA3 GLY A 44 -2.573 3.288 -5.137 1.00 54.35 H new ATOM 639 N GLY A 45 -5.245 4.075 -3.416 1.00 53.45 N ATOM 640 CA GLY A 45 -6.521 3.589 -2.927 1.00 4.41 C ATOM 641 C GLY A 45 -7.093 2.394 -3.676 1.00 44.32 C ATOM 642 O GLY A 45 -7.106 2.334 -4.905 1.00 40.34 O ATOM 0 H GLY A 45 -5.208 5.091 -3.493 1.00 53.45 H new ATOM 0 HA2 GLY A 45 -6.410 3.319 -1.877 1.00 4.41 H new ATOM 0 HA3 GLY A 45 -7.243 4.404 -2.972 1.00 4.41 H new ATOM 646 N VAL A 46 -7.609 1.451 -2.892 1.00 44.11 N ATOM 647 CA VAL A 46 -8.128 0.177 -3.328 1.00 54.51 C ATOM 648 C VAL A 46 -9.652 0.207 -3.359 1.00 35.02 C ATOM 649 O VAL A 46 -10.300 1.046 -2.734 1.00 71.02 O ATOM 650 CB VAL A 46 -7.590 -0.947 -2.416 1.00 4.12 C ATOM 651 CG1 VAL A 46 -6.062 -0.966 -2.288 1.00 1.42 C ATOM 652 CG2 VAL A 46 -8.170 -0.904 -0.996 1.00 72.31 C ATOM 0 H VAL A 46 -7.675 1.571 -1.881 1.00 44.11 H new ATOM 0 HA VAL A 46 -7.789 -0.026 -4.344 1.00 54.51 H new ATOM 0 HB VAL A 46 -7.919 -1.853 -2.926 1.00 4.12 H new ATOM 0 HG11 VAL A 46 -5.762 -1.783 -1.632 1.00 1.42 H new ATOM 0 HG12 VAL A 46 -5.616 -1.109 -3.272 1.00 1.42 H new ATOM 0 HG13 VAL A 46 -5.720 -0.020 -1.869 1.00 1.42 H new ATOM 0 HG21 VAL A 46 -7.751 -1.720 -0.407 1.00 72.31 H new ATOM 0 HG22 VAL A 46 -7.917 0.048 -0.528 1.00 72.31 H new ATOM 0 HG23 VAL A 46 -9.254 -1.009 -1.042 1.00 72.31 H new ATOM 662 N ILE A 47 -10.225 -0.743 -4.081 1.00 61.31 N ATOM 663 CA ILE A 47 -11.648 -0.867 -4.336 1.00 74.41 C ATOM 664 C ILE A 47 -12.057 -2.176 -3.666 1.00 11.11 C ATOM 665 O ILE A 47 -11.380 -3.178 -3.893 1.00 75.12 O ATOM 666 CB ILE A 47 -11.848 -0.845 -5.871 1.00 22.34 C ATOM 667 CG1 ILE A 47 -11.309 0.465 -6.503 1.00 61.12 C ATOM 668 CG2 ILE A 47 -13.311 -0.990 -6.274 1.00 1.52 C ATOM 669 CD1 ILE A 47 -9.972 0.308 -7.233 1.00 45.44 C ATOM 0 H ILE A 47 -9.682 -1.483 -4.526 1.00 61.31 H new ATOM 0 HA ILE A 47 -12.267 -0.063 -3.937 1.00 74.41 H new ATOM 0 HB ILE A 47 -11.285 -1.701 -6.243 1.00 22.34 H new ATOM 0 HG12 ILE A 47 -12.050 0.848 -7.205 1.00 61.12 H new ATOM 0 HG13 ILE A 47 -11.196 1.213 -5.719 1.00 61.12 H new ATOM 0 HG21 ILE A 47 -13.393 -0.968 -7.361 1.00 1.52 H new ATOM 0 HG22 ILE A 47 -13.699 -1.937 -5.900 1.00 1.52 H new ATOM 0 HG23 ILE A 47 -13.888 -0.168 -5.850 1.00 1.52 H new ATOM 0 HD11 ILE A 47 -9.667 1.270 -7.645 1.00 45.44 H new ATOM 0 HD12 ILE A 47 -9.214 -0.043 -6.533 1.00 45.44 H new ATOM 0 HD13 ILE A 47 -10.082 -0.415 -8.042 1.00 45.44 H new ATOM 680 N PHE A 48 -13.079 -2.171 -2.808 1.00 11.12 N ATOM 681 CA PHE A 48 -13.652 -3.362 -2.169 1.00 55.44 C ATOM 682 C PHE A 48 -14.693 -4.017 -3.088 1.00 75.04 C ATOM 683 O PHE A 48 -15.211 -3.372 -4.005 1.00 61.35 O ATOM 684 CB PHE A 48 -14.324 -2.950 -0.849 1.00 14.12 C ATOM 685 CG PHE A 48 -13.476 -3.063 0.405 1.00 41.12 C ATOM 686 CD1 PHE A 48 -12.105 -2.742 0.391 1.00 42.32 C ATOM 687 CD2 PHE A 48 -14.077 -3.477 1.610 1.00 42.24 C ATOM 688 CE1 PHE A 48 -11.347 -2.851 1.567 1.00 21.10 C ATOM 689 CE2 PHE A 48 -13.321 -3.561 2.791 1.00 51.33 C ATOM 690 CZ PHE A 48 -11.950 -3.254 2.768 1.00 0.31 C ATOM 0 H PHE A 48 -13.548 -1.310 -2.528 1.00 11.12 H new ATOM 0 HA PHE A 48 -12.855 -4.080 -1.976 1.00 55.44 H new ATOM 0 HB2 PHE A 48 -14.658 -1.917 -0.944 1.00 14.12 H new ATOM 0 HB3 PHE A 48 -15.216 -3.562 -0.714 1.00 14.12 H new ATOM 0 HD1 PHE A 48 -11.637 -2.412 -0.525 1.00 42.32 H new ATOM 0 HD2 PHE A 48 -15.126 -3.732 1.626 1.00 42.24 H new ATOM 0 HE1 PHE A 48 -10.292 -2.623 1.547 1.00 21.10 H new ATOM 0 HE2 PHE A 48 -13.793 -3.861 3.715 1.00 51.33 H new ATOM 0 HZ PHE A 48 -11.363 -3.328 3.671 1.00 0.31 H new ATOM 699 N GLU A 49 -15.059 -5.273 -2.816 1.00 20.43 N ATOM 700 CA GLU A 49 -16.122 -5.972 -3.533 1.00 15.10 C ATOM 701 C GLU A 49 -17.497 -5.422 -3.136 1.00 0.22 C ATOM 702 O GLU A 49 -18.365 -5.247 -3.991 1.00 63.34 O ATOM 703 CB GLU A 49 -16.043 -7.479 -3.307 1.00 34.10 C ATOM 704 CG GLU A 49 -15.007 -8.177 -4.207 1.00 23.31 C ATOM 705 CD GLU A 49 -15.220 -9.691 -4.325 1.00 61.34 C ATOM 706 OE1 GLU A 49 -16.323 -10.116 -4.745 1.00 35.02 O ATOM 707 OE2 GLU A 49 -14.256 -10.466 -4.126 1.00 75.35 O ATOM 0 H GLU A 49 -14.621 -5.835 -2.086 1.00 20.43 H new ATOM 0 HA GLU A 49 -15.983 -5.794 -4.599 1.00 15.10 H new ATOM 0 HB2 GLU A 49 -15.794 -7.670 -2.263 1.00 34.10 H new ATOM 0 HB3 GLU A 49 -17.024 -7.918 -3.487 1.00 34.10 H new ATOM 0 HG2 GLU A 49 -15.045 -7.734 -5.202 1.00 23.31 H new ATOM 0 HG3 GLU A 49 -14.009 -7.988 -3.812 1.00 23.31 H new ATOM 712 N ASP A 50 -17.687 -5.060 -1.866 1.00 74.04 N ATOM 713 CA ASP A 50 -18.929 -4.484 -1.335 1.00 62.25 C ATOM 714 C ASP A 50 -18.865 -2.955 -1.456 1.00 71.04 C ATOM 715 O ASP A 50 -19.395 -2.209 -0.636 1.00 0.21 O ATOM 716 CB ASP A 50 -19.215 -4.987 0.092 1.00 40.25 C ATOM 717 CG ASP A 50 -19.885 -6.366 0.116 1.00 3.31 C ATOM 718 OD1 ASP A 50 -20.966 -6.540 -0.489 1.00 13.21 O ATOM 719 OD2 ASP A 50 -19.336 -7.284 0.771 1.00 14.30 O ATOM 0 H ASP A 50 -16.962 -5.161 -1.156 1.00 74.04 H new ATOM 0 HA ASP A 50 -19.781 -4.820 -1.926 1.00 62.25 H new ATOM 0 HB2 ASP A 50 -18.280 -5.033 0.650 1.00 40.25 H new ATOM 0 HB3 ASP A 50 -19.856 -4.269 0.603 1.00 40.25 H new ATOM 723 N GLY A 51 -18.179 -2.471 -2.493 1.00 61.42 N ATOM 724 CA GLY A 51 -18.397 -1.162 -3.083 1.00 15.11 C ATOM 725 C GLY A 51 -17.631 -0.007 -2.448 1.00 34.44 C ATOM 726 O GLY A 51 -17.934 1.150 -2.744 1.00 54.12 O ATOM 0 H GLY A 51 -17.437 -2.998 -2.954 1.00 61.42 H new ATOM 0 HA2 GLY A 51 -18.130 -1.212 -4.139 1.00 15.11 H new ATOM 0 HA3 GLY A 51 -19.462 -0.936 -3.034 1.00 15.11 H new ATOM 730 N ARG A 52 -16.654 -0.281 -1.590 1.00 24.34 N ATOM 731 CA ARG A 52 -16.025 0.704 -0.719 1.00 0.30 C ATOM 732 C ARG A 52 -14.673 1.119 -1.318 1.00 3.33 C ATOM 733 O ARG A 52 -13.718 0.346 -1.276 1.00 22.12 O ATOM 734 CB ARG A 52 -15.935 0.167 0.724 1.00 53.21 C ATOM 735 CG ARG A 52 -17.163 -0.664 1.131 1.00 75.34 C ATOM 736 CD ARG A 52 -17.060 -1.261 2.530 1.00 35.12 C ATOM 737 NE ARG A 52 -18.110 -2.275 2.747 1.00 21.22 N ATOM 738 CZ ARG A 52 -18.006 -3.484 3.317 1.00 64.34 C ATOM 739 NH1 ARG A 52 -16.869 -3.873 3.881 1.00 14.31 N ATOM 740 NH2 ARG A 52 -19.067 -4.282 3.326 1.00 0.13 N ATOM 0 H ARG A 52 -16.268 -1.219 -1.479 1.00 24.34 H new ATOM 0 HA ARG A 52 -16.632 1.607 -0.657 1.00 0.30 H new ATOM 0 HB2 ARG A 52 -15.039 -0.446 0.823 1.00 53.21 H new ATOM 0 HB3 ARG A 52 -15.826 1.005 1.412 1.00 53.21 H new ATOM 0 HG2 ARG A 52 -18.051 -0.034 1.078 1.00 75.34 H new ATOM 0 HG3 ARG A 52 -17.301 -1.470 0.410 1.00 75.34 H new ATOM 0 HD2 ARG A 52 -16.078 -1.714 2.665 1.00 35.12 H new ATOM 0 HD3 ARG A 52 -17.152 -0.471 3.275 1.00 35.12 H new ATOM 0 HE ARG A 52 -19.042 -2.021 2.419 1.00 21.22 H new ATOM 0 HH11 ARG A 52 -16.062 -3.250 3.884 1.00 14.31 H new ATOM 0 HH12 ARG A 52 -16.803 -4.795 4.311 1.00 14.31 H new ATOM 0 HH21 ARG A 52 -19.942 -3.972 2.904 1.00 0.13 H new ATOM 0 HH22 ARG A 52 -19.007 -5.205 3.755 1.00 0.13 H new ATOM 751 N HIS A 53 -14.595 2.286 -1.964 1.00 35.23 N ATOM 752 CA HIS A 53 -13.333 2.827 -2.488 1.00 2.22 C ATOM 753 C HIS A 53 -12.603 3.586 -1.378 1.00 0.42 C ATOM 754 O HIS A 53 -13.091 4.611 -0.888 1.00 23.14 O ATOM 755 CB HIS A 53 -13.594 3.723 -3.705 1.00 23.13 C ATOM 756 CG HIS A 53 -12.386 4.291 -4.424 1.00 52.44 C ATOM 757 ND1 HIS A 53 -12.456 5.327 -5.328 1.00 2.51 N ATOM 758 CD2 HIS A 53 -11.081 3.861 -4.395 1.00 63.12 C ATOM 759 CE1 HIS A 53 -11.226 5.524 -5.831 1.00 11.11 C ATOM 760 NE2 HIS A 53 -10.354 4.650 -5.297 1.00 63.44 N ATOM 0 H HIS A 53 -15.403 2.883 -2.139 1.00 35.23 H new ATOM 0 HA HIS A 53 -12.697 2.006 -2.820 1.00 2.22 H new ATOM 0 HB2 HIS A 53 -14.177 3.150 -4.426 1.00 23.13 H new ATOM 0 HB3 HIS A 53 -14.217 4.557 -3.382 1.00 23.13 H new ATOM 0 HD2 HIS A 53 -10.687 3.060 -3.787 1.00 63.12 H new ATOM 0 HE1 HIS A 53 -10.973 6.278 -6.561 1.00 11.11 H new ATOM 0 HE2 HIS A 53 -9.359 4.576 -5.507 1.00 63.44 H new ATOM 767 N TYR A 54 -11.428 3.100 -0.988 1.00 0.42 N ATOM 768 CA TYR A 54 -10.666 3.548 0.170 1.00 44.42 C ATOM 769 C TYR A 54 -9.251 3.934 -0.270 1.00 20.14 C ATOM 770 O TYR A 54 -8.632 3.172 -1.002 1.00 74.23 O ATOM 771 CB TYR A 54 -10.579 2.386 1.164 1.00 42.14 C ATOM 772 CG TYR A 54 -11.859 1.868 1.790 1.00 13.50 C ATOM 773 CD1 TYR A 54 -12.991 2.689 1.920 1.00 2.51 C ATOM 774 CD2 TYR A 54 -11.864 0.589 2.370 1.00 61.24 C ATOM 775 CE1 TYR A 54 -14.067 2.302 2.733 1.00 3.44 C ATOM 776 CE2 TYR A 54 -12.958 0.164 3.141 1.00 41.33 C ATOM 777 CZ TYR A 54 -14.040 1.042 3.363 1.00 71.22 C ATOM 778 OH TYR A 54 -15.046 0.666 4.192 1.00 54.22 O ATOM 0 H TYR A 54 -10.961 2.348 -1.495 1.00 0.42 H new ATOM 0 HA TYR A 54 -11.151 4.410 0.629 1.00 44.42 H new ATOM 0 HB2 TYR A 54 -10.098 1.551 0.655 1.00 42.14 H new ATOM 0 HB3 TYR A 54 -9.915 2.691 1.973 1.00 42.14 H new ATOM 0 HD1 TYR A 54 -13.034 3.628 1.389 1.00 2.51 H new ATOM 0 HD2 TYR A 54 -11.022 -0.071 2.222 1.00 61.24 H new ATOM 0 HE1 TYR A 54 -14.908 2.964 2.875 1.00 3.44 H new ATOM 0 HE2 TYR A 54 -12.971 -0.830 3.562 1.00 41.33 H new ATOM 0 HH TYR A 54 -14.866 -0.233 4.538 1.00 54.22 H new ATOM 787 N THR A 55 -8.703 5.073 0.165 1.00 61.03 N ATOM 788 CA THR A 55 -7.347 5.518 -0.171 1.00 74.31 C ATOM 789 C THR A 55 -6.332 4.546 0.424 1.00 24.22 C ATOM 790 O THR A 55 -6.668 3.696 1.254 1.00 40.52 O ATOM 791 CB THR A 55 -7.078 6.947 0.337 1.00 21.30 C ATOM 792 OG1 THR A 55 -7.381 7.065 1.713 1.00 22.00 O ATOM 793 CG2 THR A 55 -7.800 8.033 -0.456 1.00 44.31 C ATOM 0 H THR A 55 -9.200 5.724 0.773 1.00 61.03 H new ATOM 0 HA THR A 55 -7.250 5.532 -1.257 1.00 74.31 H new ATOM 0 HB THR A 55 -6.011 7.111 0.184 1.00 21.30 H new ATOM 0 HG1 THR A 55 -7.200 7.981 2.010 1.00 22.00 H new ATOM 0 HG21 THR A 55 -7.560 9.010 -0.037 1.00 44.31 H new ATOM 0 HG22 THR A 55 -7.480 7.996 -1.497 1.00 44.31 H new ATOM 0 HG23 THR A 55 -8.876 7.869 -0.401 1.00 44.31 H new ATOM 801 N PHE A 56 -5.074 4.674 0.010 1.00 32.03 N ATOM 802 CA PHE A 56 -3.977 3.887 0.532 1.00 54.53 C ATOM 803 C PHE A 56 -2.793 4.823 0.578 1.00 21.10 C ATOM 804 O PHE A 56 -2.383 5.342 -0.465 1.00 3.41 O ATOM 805 CB PHE A 56 -3.713 2.662 -0.358 1.00 41.23 C ATOM 806 CG PHE A 56 -3.795 1.281 0.249 1.00 73.03 C ATOM 807 CD1 PHE A 56 -4.650 0.999 1.325 1.00 24.03 C ATOM 808 CD2 PHE A 56 -3.099 0.230 -0.374 1.00 15.43 C ATOM 809 CE1 PHE A 56 -4.804 -0.315 1.774 1.00 63.23 C ATOM 810 CE2 PHE A 56 -3.296 -1.100 0.037 1.00 23.03 C ATOM 811 CZ PHE A 56 -4.154 -1.371 1.116 1.00 20.03 C ATOM 0 H PHE A 56 -4.791 5.340 -0.709 1.00 32.03 H new ATOM 0 HA PHE A 56 -4.193 3.487 1.523 1.00 54.53 H new ATOM 0 HB2 PHE A 56 -4.420 2.699 -1.186 1.00 41.23 H new ATOM 0 HB3 PHE A 56 -2.716 2.775 -0.785 1.00 41.23 H new ATOM 0 HD1 PHE A 56 -5.191 1.800 1.808 1.00 24.03 H new ATOM 0 HD2 PHE A 56 -2.407 0.446 -1.175 1.00 15.43 H new ATOM 0 HE1 PHE A 56 -5.427 -0.520 2.632 1.00 63.23 H new ATOM 0 HE2 PHE A 56 -2.792 -1.907 -0.473 1.00 23.03 H new ATOM 0 HZ PHE A 56 -4.313 -2.389 1.438 1.00 20.03 H new ATOM 820 N VAL A 57 -2.288 5.065 1.780 1.00 1.23 N ATOM 821 CA VAL A 57 -0.998 5.676 2.005 1.00 40.44 C ATOM 822 C VAL A 57 -0.317 4.776 3.019 1.00 14.21 C ATOM 823 O VAL A 57 -0.896 4.488 4.070 1.00 41.34 O ATOM 824 CB VAL A 57 -1.155 7.151 2.422 1.00 43.12 C ATOM 825 CG1 VAL A 57 -1.786 7.352 3.805 1.00 75.42 C ATOM 826 CG2 VAL A 57 0.187 7.892 2.389 1.00 52.24 C ATOM 0 H VAL A 57 -2.781 4.834 2.642 1.00 1.23 H new ATOM 0 HA VAL A 57 -0.376 5.743 1.112 1.00 40.44 H new ATOM 0 HB VAL A 57 -1.840 7.567 1.683 1.00 43.12 H new ATOM 0 HG11 VAL A 57 -1.860 8.418 4.020 1.00 75.42 H new ATOM 0 HG12 VAL A 57 -2.782 6.909 3.818 1.00 75.42 H new ATOM 0 HG13 VAL A 57 -1.165 6.872 4.561 1.00 75.42 H new ATOM 0 HG21 VAL A 57 0.037 8.929 2.689 1.00 52.24 H new ATOM 0 HG22 VAL A 57 0.884 7.413 3.076 1.00 52.24 H new ATOM 0 HG23 VAL A 57 0.595 7.862 1.379 1.00 52.24 H new ATOM 836 N TYR A 58 0.843 4.243 2.650 1.00 22.23 N ATOM 837 CA TYR A 58 1.734 3.554 3.559 1.00 21.30 C ATOM 838 C TYR A 58 2.920 4.476 3.815 1.00 53.12 C ATOM 839 O TYR A 58 3.365 5.150 2.886 1.00 42.55 O ATOM 840 CB TYR A 58 2.204 2.238 2.930 1.00 34.23 C ATOM 841 CG TYR A 58 2.994 1.369 3.881 1.00 51.34 C ATOM 842 CD1 TYR A 58 2.306 0.638 4.864 1.00 44.15 C ATOM 843 CD2 TYR A 58 4.399 1.313 3.819 1.00 60.31 C ATOM 844 CE1 TYR A 58 3.000 -0.187 5.760 1.00 51.34 C ATOM 845 CE2 TYR A 58 5.100 0.504 4.727 1.00 0.14 C ATOM 846 CZ TYR A 58 4.403 -0.290 5.669 1.00 23.00 C ATOM 847 OH TYR A 58 5.079 -1.185 6.440 1.00 12.42 O ATOM 0 H TYR A 58 1.191 4.282 1.692 1.00 22.23 H new ATOM 0 HA TYR A 58 1.229 3.315 4.495 1.00 21.30 H new ATOM 0 HB2 TYR A 58 1.336 1.682 2.577 1.00 34.23 H new ATOM 0 HB3 TYR A 58 2.817 2.460 2.057 1.00 34.23 H new ATOM 0 HD1 TYR A 58 1.231 0.713 4.930 1.00 44.15 H new ATOM 0 HD2 TYR A 58 4.934 1.888 3.078 1.00 60.31 H new ATOM 0 HE1 TYR A 58 2.463 -0.741 6.516 1.00 51.34 H new ATOM 0 HE2 TYR A 58 6.180 0.487 4.707 1.00 0.14 H new ATOM 0 HH TYR A 58 5.869 -0.753 6.827 1.00 12.42 H new ATOM 856 N GLU A 59 3.457 4.490 5.027 1.00 42.52 N ATOM 857 CA GLU A 59 4.770 5.034 5.311 1.00 21.43 C ATOM 858 C GLU A 59 5.375 4.175 6.399 1.00 71.14 C ATOM 859 O GLU A 59 4.859 4.174 7.520 1.00 64.13 O ATOM 860 CB GLU A 59 4.684 6.501 5.757 1.00 20.21 C ATOM 861 CG GLU A 59 5.942 7.046 6.450 1.00 24.32 C ATOM 862 CD GLU A 59 7.184 7.147 5.545 1.00 20.02 C ATOM 863 OE1 GLU A 59 7.275 6.416 4.530 1.00 12.21 O ATOM 864 OE2 GLU A 59 8.086 7.956 5.858 1.00 13.33 O ATOM 0 H GLU A 59 2.983 4.118 5.850 1.00 42.52 H new ATOM 0 HA GLU A 59 5.389 5.021 4.414 1.00 21.43 H new ATOM 0 HB2 GLU A 59 4.473 7.118 4.884 1.00 20.21 H new ATOM 0 HB3 GLU A 59 3.838 6.609 6.436 1.00 20.21 H new ATOM 0 HG2 GLU A 59 5.720 8.035 6.850 1.00 24.32 H new ATOM 0 HG3 GLU A 59 6.179 6.405 7.299 1.00 24.32 H new ATOM 869 N ASN A 60 6.484 3.503 6.083 1.00 20.00 N ATOM 870 CA ASN A 60 7.418 2.853 6.998 1.00 72.02 C ATOM 871 C ASN A 60 6.852 1.611 7.680 1.00 34.14 C ATOM 872 O ASN A 60 7.418 0.526 7.572 1.00 54.42 O ATOM 873 CB ASN A 60 7.908 3.859 8.048 1.00 40.54 C ATOM 874 CG ASN A 60 9.201 3.362 8.677 1.00 15.11 C ATOM 875 OD1 ASN A 60 10.234 3.280 8.025 1.00 21.00 O ATOM 876 ND2 ASN A 60 9.172 2.993 9.947 1.00 74.25 N ATOM 0 H ASN A 60 6.771 3.392 5.111 1.00 20.00 H new ATOM 0 HA ASN A 60 8.253 2.507 6.389 1.00 72.02 H new ATOM 0 HB2 ASN A 60 8.069 4.832 7.584 1.00 40.54 H new ATOM 0 HB3 ASN A 60 7.148 3.995 8.817 1.00 40.54 H new ATOM 0 HD21 ASN A 60 10.016 2.635 10.394 1.00 74.25 H new ATOM 0 HD22 ASN A 60 8.305 3.066 10.480 1.00 74.25 H new ATOM 882 N GLU A 61 5.774 1.801 8.434 1.00 2.41 N ATOM 883 CA GLU A 61 5.048 0.832 9.228 1.00 64.21 C ATOM 884 C GLU A 61 3.601 1.291 9.502 1.00 13.43 C ATOM 885 O GLU A 61 2.890 0.642 10.273 1.00 21.22 O ATOM 886 CB GLU A 61 5.834 0.523 10.508 1.00 42.52 C ATOM 887 CG GLU A 61 5.992 1.718 11.445 1.00 13.12 C ATOM 888 CD GLU A 61 6.763 1.351 12.715 1.00 23.13 C ATOM 889 OE1 GLU A 61 6.411 0.353 13.391 1.00 51.15 O ATOM 890 OE2 GLU A 61 7.676 2.104 13.118 1.00 54.12 O ATOM 0 H GLU A 61 5.352 2.727 8.507 1.00 2.41 H new ATOM 0 HA GLU A 61 4.956 -0.097 8.665 1.00 64.21 H new ATOM 0 HB2 GLU A 61 5.332 -0.282 11.045 1.00 42.52 H new ATOM 0 HB3 GLU A 61 6.823 0.156 10.235 1.00 42.52 H new ATOM 0 HG2 GLU A 61 6.513 2.521 10.924 1.00 13.12 H new ATOM 0 HG3 GLU A 61 5.007 2.099 11.716 1.00 13.12 H new ATOM 895 N ASP A 62 3.134 2.404 8.922 1.00 12.20 N ATOM 896 CA ASP A 62 1.777 2.941 9.082 1.00 43.12 C ATOM 897 C ASP A 62 1.011 2.817 7.768 1.00 51.41 C ATOM 898 O ASP A 62 1.614 2.961 6.707 1.00 23.01 O ATOM 899 CB ASP A 62 1.838 4.413 9.511 1.00 0.22 C ATOM 900 CG ASP A 62 0.450 4.990 9.812 1.00 44.35 C ATOM 901 OD1 ASP A 62 -0.477 4.230 10.177 1.00 53.55 O ATOM 902 OD2 ASP A 62 0.295 6.234 9.750 1.00 24.03 O ATOM 0 H ASP A 62 3.712 2.976 8.306 1.00 12.20 H new ATOM 0 HA ASP A 62 1.261 2.369 9.853 1.00 43.12 H new ATOM 0 HB2 ASP A 62 2.467 4.505 10.396 1.00 0.22 H new ATOM 0 HB3 ASP A 62 2.310 5.000 8.723 1.00 0.22 H new ATOM 906 N LEU A 63 -0.299 2.567 7.835 1.00 1.13 N ATOM 907 CA LEU A 63 -1.235 2.444 6.724 1.00 52.15 C ATOM 908 C LEU A 63 -2.534 3.148 7.111 1.00 22.22 C ATOM 909 O LEU A 63 -3.145 2.772 8.115 1.00 42.42 O ATOM 910 CB LEU A 63 -1.514 0.960 6.437 1.00 11.41 C ATOM 911 CG LEU A 63 -2.608 0.725 5.374 1.00 54.33 C ATOM 912 CD1 LEU A 63 -2.104 1.127 3.980 1.00 35.23 C ATOM 913 CD2 LEU A 63 -3.066 -0.735 5.435 1.00 71.44 C ATOM 0 H LEU A 63 -0.763 2.436 8.734 1.00 1.13 H new ATOM 0 HA LEU A 63 -0.813 2.899 5.828 1.00 52.15 H new ATOM 0 HB2 LEU A 63 -0.591 0.484 6.106 1.00 11.41 H new ATOM 0 HB3 LEU A 63 -1.811 0.470 7.364 1.00 11.41 H new ATOM 0 HG LEU A 63 -3.472 1.356 5.584 1.00 54.33 H new ATOM 0 HD11 LEU A 63 -2.890 0.954 3.245 1.00 35.23 H new ATOM 0 HD12 LEU A 63 -1.835 2.183 3.981 1.00 35.23 H new ATOM 0 HD13 LEU A 63 -1.229 0.530 3.723 1.00 35.23 H new ATOM 0 HD21 LEU A 63 -3.839 -0.905 4.686 1.00 71.44 H new ATOM 0 HD22 LEU A 63 -2.218 -1.391 5.237 1.00 71.44 H new ATOM 0 HD23 LEU A 63 -3.467 -0.949 6.425 1.00 71.44 H new ATOM 924 N VAL A 64 -2.994 4.121 6.321 1.00 71.05 N ATOM 925 CA VAL A 64 -4.182 4.922 6.638 1.00 74.32 C ATOM 926 C VAL A 64 -5.110 5.011 5.418 1.00 34.11 C ATOM 927 O VAL A 64 -4.662 4.948 4.267 1.00 1.20 O ATOM 928 CB VAL A 64 -3.748 6.309 7.169 1.00 54.15 C ATOM 929 CG1 VAL A 64 -4.927 7.145 7.696 1.00 53.41 C ATOM 930 CG2 VAL A 64 -2.734 6.180 8.314 1.00 12.50 C ATOM 0 H VAL A 64 -2.552 4.378 5.439 1.00 71.05 H new ATOM 0 HA VAL A 64 -4.757 4.438 7.428 1.00 74.32 H new ATOM 0 HB VAL A 64 -3.303 6.812 6.311 1.00 54.15 H new ATOM 0 HG11 VAL A 64 -4.560 8.107 8.055 1.00 53.41 H new ATOM 0 HG12 VAL A 64 -5.645 7.308 6.893 1.00 53.41 H new ATOM 0 HG13 VAL A 64 -5.412 6.614 8.515 1.00 53.41 H new ATOM 0 HG21 VAL A 64 -2.451 7.173 8.663 1.00 12.50 H new ATOM 0 HG22 VAL A 64 -3.182 5.621 9.135 1.00 12.50 H new ATOM 0 HG23 VAL A 64 -1.848 5.654 7.958 1.00 12.50 H new ATOM 940 N TYR A 65 -6.412 5.155 5.680 1.00 44.21 N ATOM 941 CA TYR A 65 -7.528 5.130 4.743 1.00 60.12 C ATOM 942 C TYR A 65 -8.750 5.731 5.429 1.00 44.35 C ATOM 943 O TYR A 65 -8.845 5.673 6.659 1.00 62.21 O ATOM 944 CB TYR A 65 -7.809 3.663 4.355 1.00 51.23 C ATOM 945 CG TYR A 65 -7.986 2.721 5.540 1.00 41.52 C ATOM 946 CD1 TYR A 65 -9.243 2.589 6.160 1.00 32.20 C ATOM 947 CD2 TYR A 65 -6.872 2.043 6.076 1.00 31.34 C ATOM 948 CE1 TYR A 65 -9.376 1.839 7.342 1.00 43.43 C ATOM 949 CE2 TYR A 65 -6.998 1.290 7.258 1.00 75.41 C ATOM 950 CZ TYR A 65 -8.249 1.204 7.908 1.00 15.20 C ATOM 951 OH TYR A 65 -8.355 0.533 9.088 1.00 72.15 O ATOM 0 H TYR A 65 -6.735 5.305 6.636 1.00 44.21 H new ATOM 0 HA TYR A 65 -7.296 5.705 3.846 1.00 60.12 H new ATOM 0 HB2 TYR A 65 -8.709 3.628 3.741 1.00 51.23 H new ATOM 0 HB3 TYR A 65 -6.988 3.300 3.737 1.00 51.23 H new ATOM 0 HD1 TYR A 65 -10.109 3.066 5.726 1.00 32.20 H new ATOM 0 HD2 TYR A 65 -5.916 2.102 5.576 1.00 31.34 H new ATOM 0 HE1 TYR A 65 -10.341 1.749 7.818 1.00 43.43 H new ATOM 0 HE2 TYR A 65 -6.139 0.779 7.668 1.00 75.41 H new ATOM 0 HH TYR A 65 -7.878 -0.321 9.023 1.00 72.15 H new ATOM 960 N GLU A 66 -9.725 6.220 4.654 1.00 32.00 N ATOM 961 CA GLU A 66 -11.098 6.209 5.126 1.00 20.20 C ATOM 962 C GLU A 66 -12.070 5.894 3.994 1.00 55.53 C ATOM 963 O GLU A 66 -12.326 4.713 3.802 1.00 52.34 O ATOM 964 CB GLU A 66 -11.416 7.458 5.965 1.00 4.43 C ATOM 965 CG GLU A 66 -12.418 7.041 7.042 1.00 12.22 C ATOM 966 CD GLU A 66 -12.591 8.048 8.182 1.00 11.20 C ATOM 967 OE1 GLU A 66 -12.557 9.283 7.969 1.00 41.45 O ATOM 968 OE2 GLU A 66 -12.717 7.582 9.343 1.00 14.21 O ATOM 0 H GLU A 66 -9.588 6.616 3.724 1.00 32.00 H new ATOM 0 HA GLU A 66 -11.234 5.385 5.827 1.00 20.20 H new ATOM 0 HB2 GLU A 66 -10.509 7.857 6.418 1.00 4.43 H new ATOM 0 HB3 GLU A 66 -11.832 8.246 5.338 1.00 4.43 H new ATOM 0 HG2 GLU A 66 -13.387 6.875 6.572 1.00 12.22 H new ATOM 0 HG3 GLU A 66 -12.101 6.087 7.464 1.00 12.22 H new ATOM 973 N GLU A 67 -12.541 6.859 3.200 1.00 32.03 N ATOM 974 CA GLU A 67 -13.395 6.614 2.034 1.00 62.14 C ATOM 975 C GLU A 67 -13.278 7.756 1.014 1.00 61.41 C ATOM 976 O GLU A 67 -12.960 8.885 1.392 1.00 63.14 O ATOM 977 CB GLU A 67 -14.842 6.399 2.512 1.00 60.04 C ATOM 978 CG GLU A 67 -15.805 6.128 1.344 1.00 20.03 C ATOM 979 CD GLU A 67 -17.212 5.723 1.772 1.00 2.52 C ATOM 980 OE1 GLU A 67 -17.370 4.957 2.752 1.00 43.24 O ATOM 981 OE2 GLU A 67 -18.176 6.125 1.076 1.00 13.40 O ATOM 0 H GLU A 67 -12.337 7.847 3.351 1.00 32.03 H new ATOM 0 HA GLU A 67 -13.066 5.712 1.517 1.00 62.14 H new ATOM 0 HB2 GLU A 67 -14.872 5.560 3.208 1.00 60.04 H new ATOM 0 HB3 GLU A 67 -15.177 7.280 3.060 1.00 60.04 H new ATOM 0 HG2 GLU A 67 -15.869 7.024 0.726 1.00 20.03 H new ATOM 0 HG3 GLU A 67 -15.387 5.339 0.719 1.00 20.03 H new ATOM 986 N GLU A 68 -13.523 7.473 -0.274 1.00 73.11 N ATOM 987 CA GLU A 68 -13.299 8.384 -1.410 1.00 3.52 C ATOM 988 C GLU A 68 -14.472 9.361 -1.589 1.00 33.21 C ATOM 989 O GLU A 68 -14.885 9.663 -2.715 1.00 32.32 O ATOM 990 CB GLU A 68 -13.037 7.584 -2.707 1.00 61.01 C ATOM 991 CG GLU A 68 -12.120 8.320 -3.718 1.00 74.32 C ATOM 992 CD GLU A 68 -10.613 8.010 -3.605 1.00 20.01 C ATOM 993 OE1 GLU A 68 -10.189 7.243 -2.711 1.00 14.33 O ATOM 994 OE2 GLU A 68 -9.821 8.522 -4.439 1.00 70.35 O ATOM 0 H GLU A 68 -13.897 6.570 -0.566 1.00 73.11 H new ATOM 0 HA GLU A 68 -12.412 8.979 -1.191 1.00 3.52 H new ATOM 0 HB2 GLU A 68 -12.583 6.627 -2.448 1.00 61.01 H new ATOM 0 HB3 GLU A 68 -13.991 7.365 -3.187 1.00 61.01 H new ATOM 0 HG2 GLU A 68 -12.449 8.070 -4.727 1.00 74.32 H new ATOM 0 HG3 GLU A 68 -12.261 9.394 -3.593 1.00 74.32 H new