USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 318 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 71 ASN : amide:sc= 0.706 K(o=-0.93,f=-6.6!) USER MOD Set 1.2: A 74 CYS SG : rot 50:sc= 0.613 USER MOD Set 1.3: A 86 ASN :FLIP amide:sc= -2.25! C(o=-2.6!,f=-0.93!) USER MOD Set 2.1: A 61 CYS SG : rot 139:sc= 0.5 USER MOD Set 2.2: A 66 CYS SG : rot -110:sc= 0.329 USER MOD Set 2.3: A 85 CYS SG : rot -176:sc= 0.661 USER MOD Set 2.4: A 88 CYS SG : rot -133:sc= -1.71 USER MOD Set 2.5: A 92 ASN : amide:sc= -0.433 K(o=-0.65,f=-1.4) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.597 USER MOD Single : A 75 GLN : amide:sc= -0.213 K(o=-0.21,f=-1.2) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= 0.281 X(o=0.28,f=-0.0063) USER MOD Single : A 93 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 97 SER OG : rot 44:sc= 0.551 USER MOD Single : A 98 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 4.348 -1.794 -5.335 1.00 0.00 N ATOM 96 CA VAL A 59 3.790 -1.429 -4.038 1.00 0.00 C ATOM 97 C VAL A 59 2.282 -1.656 -4.005 1.00 0.00 C ATOM 98 O VAL A 59 1.501 -0.755 -4.313 1.00 0.00 O ATOM 99 CB VAL A 59 4.084 0.043 -3.695 1.00 0.00 C ATOM 100 CG1 VAL A 59 3.451 0.418 -2.363 1.00 0.00 C ATOM 101 CG2 VAL A 59 5.584 0.295 -3.672 1.00 0.00 C ATOM 0 HA VAL A 59 4.267 -2.069 -3.296 1.00 0.00 H new ATOM 0 HB VAL A 59 3.645 0.673 -4.468 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.669 1.462 -2.137 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.372 0.277 -2.421 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.858 -0.216 -1.575 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.774 1.340 -3.428 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.049 -0.343 -2.920 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.006 0.069 -4.651 1.00 0.00 H new ATOM 111 N LEU A 60 1.880 -2.865 -3.629 1.00 0.00 N ATOM 112 CA LEU A 60 0.465 -3.211 -3.555 1.00 0.00 C ATOM 113 C LEU A 60 -0.124 -2.810 -2.206 1.00 0.00 C ATOM 114 O LEU A 60 0.441 -3.113 -1.155 1.00 0.00 O ATOM 115 CB LEU A 60 0.274 -4.712 -3.781 1.00 0.00 C ATOM 116 CG LEU A 60 0.902 -5.284 -5.052 1.00 0.00 C ATOM 117 CD1 LEU A 60 0.858 -6.804 -5.032 1.00 0.00 C ATOM 118 CD2 LEU A 60 0.192 -4.746 -6.286 1.00 0.00 C ATOM 0 H LEU A 60 2.513 -3.622 -3.371 1.00 0.00 H new ATOM 0 HA LEU A 60 -0.059 -2.662 -4.337 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.688 -5.244 -2.924 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -0.795 -4.923 -3.801 1.00 0.00 H new ATOM 0 HG LEU A 60 1.945 -4.971 -5.091 1.00 0.00 H new ATOM 0 HD11 LEU A 60 1.309 -7.193 -5.945 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.411 -7.173 -4.168 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -0.178 -7.137 -4.969 1.00 0.00 H new ATOM 0 HD21 LEU A 60 0.652 -5.164 -7.182 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -0.860 -5.029 -6.253 1.00 0.00 H new ATOM 0 HD23 LEU A 60 0.275 -3.659 -6.309 1.00 0.00 H new ATOM 130 N CYS A 61 -1.264 -2.128 -2.243 1.00 0.00 N ATOM 131 CA CYS A 61 -1.931 -1.686 -1.025 1.00 0.00 C ATOM 132 C CYS A 61 -2.159 -2.858 -0.074 1.00 0.00 C ATOM 133 O CYS A 61 -2.516 -3.956 -0.499 1.00 0.00 O ATOM 134 CB CYS A 61 -3.268 -1.023 -1.362 1.00 0.00 C ATOM 135 SG CYS A 61 -3.793 0.244 -0.163 1.00 0.00 S ATOM 0 H CYS A 61 -1.745 -1.869 -3.104 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.286 -0.959 -0.531 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.196 -0.566 -2.349 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -4.038 -1.792 -1.422 1.00 0.00 H new ATOM 0 HG CYS A 61 -4.287 1.265 -0.799 1.00 0.00 H new ATOM 140 N SER A 62 -1.949 -2.615 1.216 1.00 0.00 N ATOM 141 CA SER A 62 -2.127 -3.650 2.228 1.00 0.00 C ATOM 142 C SER A 62 -3.533 -4.239 2.160 1.00 0.00 C ATOM 143 O SER A 62 -3.704 -5.452 2.036 1.00 0.00 O ATOM 144 CB SER A 62 -1.868 -3.079 3.623 1.00 0.00 C ATOM 145 OG SER A 62 -2.181 -4.027 4.629 1.00 0.00 O ATOM 0 H SER A 62 -1.655 -1.711 1.585 1.00 0.00 H new ATOM 0 HA SER A 62 -1.408 -4.445 2.030 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.822 -2.784 3.710 1.00 0.00 H new ATOM 0 HB3 SER A 62 -2.466 -2.179 3.768 1.00 0.00 H new ATOM 0 HG SER A 62 -2.005 -3.638 5.511 1.00 0.00 H new ATOM 151 N ARG A 63 -4.536 -3.371 2.244 1.00 0.00 N ATOM 152 CA ARG A 63 -5.927 -3.804 2.194 1.00 0.00 C ATOM 153 C ARG A 63 -6.145 -4.802 1.060 1.00 0.00 C ATOM 154 O ARG A 63 -6.163 -4.431 -0.114 1.00 0.00 O ATOM 155 CB ARG A 63 -6.852 -2.600 2.013 1.00 0.00 C ATOM 156 CG ARG A 63 -8.224 -2.785 2.641 1.00 0.00 C ATOM 157 CD ARG A 63 -8.874 -1.449 2.964 1.00 0.00 C ATOM 158 NE ARG A 63 -10.317 -1.574 3.153 1.00 0.00 N ATOM 159 CZ ARG A 63 -10.879 -1.931 4.303 1.00 0.00 C ATOM 160 NH1 ARG A 63 -10.124 -2.196 5.360 1.00 0.00 N ATOM 161 NH2 ARG A 63 -12.199 -2.022 4.397 1.00 0.00 N ATOM 0 H ARG A 63 -4.411 -2.364 2.347 1.00 0.00 H new ATOM 0 HA ARG A 63 -6.163 -4.295 3.138 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -6.378 -1.720 2.448 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -6.973 -2.403 0.948 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -8.864 -3.347 1.961 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -8.131 -3.376 3.552 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -8.425 -1.036 3.867 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -8.674 -0.744 2.157 1.00 0.00 H new ATOM 0 HE ARG A 63 -10.926 -1.377 2.359 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -9.109 -2.126 5.292 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -10.558 -2.470 6.241 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -12.783 -1.818 3.586 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -12.630 -2.296 5.280 1.00 0.00 H new ATOM 175 N THR A 64 -6.311 -6.071 1.419 1.00 0.00 N ATOM 176 CA THR A 64 -6.526 -7.123 0.433 1.00 0.00 C ATOM 177 C THR A 64 -7.579 -6.710 -0.590 1.00 0.00 C ATOM 178 O THR A 64 -7.353 -6.793 -1.797 1.00 0.00 O ATOM 179 CB THR A 64 -6.965 -8.439 1.102 1.00 0.00 C ATOM 180 OG1 THR A 64 -7.062 -9.478 0.122 1.00 0.00 O ATOM 181 CG2 THR A 64 -8.305 -8.270 1.802 1.00 0.00 C ATOM 0 H THR A 64 -6.301 -6.395 2.386 1.00 0.00 H new ATOM 0 HA THR A 64 -5.574 -7.282 -0.073 1.00 0.00 H new ATOM 0 HB THR A 64 -6.216 -8.710 1.846 1.00 0.00 H new ATOM 0 HG1 THR A 64 -7.340 -10.312 0.556 1.00 0.00 H new ATOM 0 HG21 THR A 64 -8.594 -9.213 2.267 1.00 0.00 H new ATOM 0 HG22 THR A 64 -8.221 -7.499 2.568 1.00 0.00 H new ATOM 0 HG23 THR A 64 -9.062 -7.978 1.074 1.00 0.00 H new ATOM 189 N THR A 65 -8.731 -6.263 -0.099 1.00 0.00 N ATOM 190 CA THR A 65 -9.819 -5.838 -0.970 1.00 0.00 C ATOM 191 C THR A 65 -9.359 -4.750 -1.934 1.00 0.00 C ATOM 192 O THR A 65 -9.817 -4.683 -3.075 1.00 0.00 O ATOM 193 CB THR A 65 -11.018 -5.314 -0.157 1.00 0.00 C ATOM 194 OG1 THR A 65 -10.590 -4.276 0.732 1.00 0.00 O ATOM 195 CG2 THR A 65 -11.665 -6.437 0.639 1.00 0.00 C ATOM 0 H THR A 65 -8.934 -6.186 0.898 1.00 0.00 H new ATOM 0 HA THR A 65 -10.130 -6.715 -1.538 1.00 0.00 H new ATOM 0 HB THR A 65 -11.755 -4.914 -0.854 1.00 0.00 H new ATOM 0 HG1 THR A 65 -11.358 -3.947 1.244 1.00 0.00 H new ATOM 0 HG21 THR A 65 -12.509 -6.042 1.205 1.00 0.00 H new ATOM 0 HG22 THR A 65 -12.016 -7.211 -0.043 1.00 0.00 H new ATOM 0 HG23 THR A 65 -10.935 -6.863 1.327 1.00 0.00 H new ATOM 203 N CYS A 66 -8.449 -3.900 -1.469 1.00 0.00 N ATOM 204 CA CYS A 66 -7.926 -2.815 -2.289 1.00 0.00 C ATOM 205 C CYS A 66 -6.868 -3.330 -3.261 1.00 0.00 C ATOM 206 O CYS A 66 -7.097 -3.393 -4.469 1.00 0.00 O ATOM 207 CB CYS A 66 -7.331 -1.719 -1.403 1.00 0.00 C ATOM 208 SG CYS A 66 -6.982 -0.161 -2.280 1.00 0.00 S ATOM 0 H CYS A 66 -8.059 -3.942 -0.528 1.00 0.00 H new ATOM 0 HA CYS A 66 -8.752 -2.398 -2.866 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -8.020 -1.515 -0.583 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -6.407 -2.088 -0.958 1.00 0.00 H new ATOM 0 HG CYS A 66 -5.696 0.003 -2.378 1.00 0.00 H new ATOM 213 N ARG A 67 -5.708 -3.696 -2.724 1.00 0.00 N ATOM 214 CA ARG A 67 -4.614 -4.204 -3.543 1.00 0.00 C ATOM 215 C ARG A 67 -4.464 -3.382 -4.820 1.00 0.00 C ATOM 216 O ARG A 67 -4.226 -3.928 -5.897 1.00 0.00 O ATOM 217 CB ARG A 67 -4.852 -5.673 -3.895 1.00 0.00 C ATOM 218 CG ARG A 67 -4.746 -6.610 -2.703 1.00 0.00 C ATOM 219 CD ARG A 67 -3.299 -6.979 -2.411 1.00 0.00 C ATOM 220 NE ARG A 67 -3.196 -8.039 -1.412 1.00 0.00 N ATOM 221 CZ ARG A 67 -2.066 -8.354 -0.789 1.00 0.00 C ATOM 222 NH1 ARG A 67 -0.948 -7.694 -1.062 1.00 0.00 N ATOM 223 NH2 ARG A 67 -2.051 -9.331 0.108 1.00 0.00 N ATOM 0 H ARG A 67 -5.502 -3.650 -1.726 1.00 0.00 H new ATOM 0 HA ARG A 67 -3.693 -4.120 -2.967 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.842 -5.775 -4.340 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.129 -5.978 -4.652 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.186 -6.136 -1.826 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.321 -7.515 -2.898 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.814 -7.301 -3.332 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.764 -6.097 -2.060 1.00 0.00 H new ATOM 0 HE ARG A 67 -4.038 -8.566 -1.180 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -0.955 -6.943 -1.752 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -0.082 -7.938 -0.582 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -2.908 -9.842 0.320 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.182 -9.572 0.585 1.00 0.00 H new ATOM 237 N ALA A 68 -4.604 -2.067 -4.691 1.00 0.00 N ATOM 238 CA ALA A 68 -4.482 -1.169 -5.833 1.00 0.00 C ATOM 239 C ALA A 68 -3.023 -0.812 -6.097 1.00 0.00 C ATOM 240 O ALA A 68 -2.249 -0.591 -5.166 1.00 0.00 O ATOM 241 CB ALA A 68 -5.303 0.091 -5.605 1.00 0.00 C ATOM 0 H ALA A 68 -4.802 -1.599 -3.806 1.00 0.00 H new ATOM 0 HA ALA A 68 -4.867 -1.685 -6.712 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -5.202 0.752 -6.466 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -6.351 -0.177 -5.474 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -4.945 0.602 -4.711 1.00 0.00 H new ATOM 247 N VAL A 69 -2.654 -0.757 -7.373 1.00 0.00 N ATOM 248 CA VAL A 69 -1.288 -0.425 -7.760 1.00 0.00 C ATOM 249 C VAL A 69 -0.978 1.042 -7.481 1.00 0.00 C ATOM 250 O VAL A 69 -1.851 1.904 -7.592 1.00 0.00 O ATOM 251 CB VAL A 69 -1.040 -0.716 -9.252 1.00 0.00 C ATOM 252 CG1 VAL A 69 0.371 -0.312 -9.648 1.00 0.00 C ATOM 253 CG2 VAL A 69 -1.288 -2.186 -9.556 1.00 0.00 C ATOM 0 H VAL A 69 -3.282 -0.938 -8.156 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.629 -1.053 -7.161 1.00 0.00 H new ATOM 0 HB VAL A 69 -1.740 -0.123 -9.841 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.527 -0.525 -10.705 1.00 0.00 H new ATOM 0 HG12 VAL A 69 0.508 0.754 -9.469 1.00 0.00 H new ATOM 0 HG13 VAL A 69 1.091 -0.875 -9.054 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -1.108 -2.374 -10.614 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -0.614 -2.800 -8.959 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -2.320 -2.439 -9.313 1.00 0.00 H new ATOM 263 N LEU A 70 0.270 1.319 -7.119 1.00 0.00 N ATOM 264 CA LEU A 70 0.696 2.682 -6.825 1.00 0.00 C ATOM 265 C LEU A 70 0.446 3.600 -8.018 1.00 0.00 C ATOM 266 O LEU A 70 0.849 3.299 -9.140 1.00 0.00 O ATOM 267 CB LEU A 70 2.179 2.704 -6.452 1.00 0.00 C ATOM 268 CG LEU A 70 2.702 4.013 -5.857 1.00 0.00 C ATOM 269 CD1 LEU A 70 2.038 4.294 -4.518 1.00 0.00 C ATOM 270 CD2 LEU A 70 4.215 3.961 -5.703 1.00 0.00 C ATOM 0 H LEU A 70 1.004 0.618 -7.022 1.00 0.00 H new ATOM 0 HA LEU A 70 0.110 3.046 -5.981 1.00 0.00 H new ATOM 0 HB2 LEU A 70 2.365 1.903 -5.737 1.00 0.00 H new ATOM 0 HB3 LEU A 70 2.761 2.476 -7.345 1.00 0.00 H new ATOM 0 HG LEU A 70 2.453 4.825 -6.540 1.00 0.00 H new ATOM 0 HD11 LEU A 70 2.423 5.229 -4.110 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.960 4.375 -4.656 1.00 0.00 H new ATOM 0 HD13 LEU A 70 2.255 3.480 -3.826 1.00 0.00 H new ATOM 0 HD21 LEU A 70 4.570 4.900 -5.279 1.00 0.00 H new ATOM 0 HD22 LEU A 70 4.485 3.138 -5.041 1.00 0.00 H new ATOM 0 HD23 LEU A 70 4.675 3.807 -6.679 1.00 0.00 H new ATOM 282 N ASN A 71 -0.218 4.723 -7.765 1.00 0.00 N ATOM 283 CA ASN A 71 -0.520 5.686 -8.817 1.00 0.00 C ATOM 284 C ASN A 71 -0.009 7.075 -8.446 1.00 0.00 C ATOM 285 O ASN A 71 0.162 7.408 -7.273 1.00 0.00 O ATOM 286 CB ASN A 71 -2.028 5.737 -9.074 1.00 0.00 C ATOM 287 CG ASN A 71 -2.832 5.769 -7.789 1.00 0.00 C ATOM 288 OD1 ASN A 71 -3.180 6.839 -7.289 1.00 0.00 O ATOM 289 ND2 ASN A 71 -3.132 4.594 -7.249 1.00 0.00 N ATOM 0 H ASN A 71 -0.557 4.988 -6.840 1.00 0.00 H new ATOM 0 HA ASN A 71 -0.014 5.363 -9.727 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -2.263 6.620 -9.669 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -2.323 4.868 -9.663 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -3.672 4.553 -6.385 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -2.822 3.732 -7.698 1.00 0.00 H new ATOM 296 N PRO A 72 0.239 7.907 -9.469 1.00 0.00 N ATOM 297 CA PRO A 72 0.733 9.273 -9.275 1.00 0.00 C ATOM 298 C PRO A 72 -0.320 10.188 -8.660 1.00 0.00 C ATOM 299 O PRO A 72 -0.037 11.338 -8.320 1.00 0.00 O ATOM 300 CB PRO A 72 1.075 9.731 -10.696 1.00 0.00 C ATOM 301 CG PRO A 72 0.204 8.906 -11.579 1.00 0.00 C ATOM 302 CD PRO A 72 0.058 7.577 -10.892 1.00 0.00 C ATOM 0 HA PRO A 72 1.577 9.308 -8.586 1.00 0.00 H new ATOM 0 HB2 PRO A 72 0.878 10.795 -10.827 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.130 9.572 -10.920 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -0.767 9.380 -11.722 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.650 8.788 -12.567 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -0.919 7.133 -11.080 1.00 0.00 H new ATOM 0 HD3 PRO A 72 0.805 6.862 -11.237 1.00 0.00 H new ATOM 310 N LEU A 73 -1.536 9.672 -8.519 1.00 0.00 N ATOM 311 CA LEU A 73 -2.633 10.443 -7.943 1.00 0.00 C ATOM 312 C LEU A 73 -2.580 10.410 -6.419 1.00 0.00 C ATOM 313 O LEU A 73 -3.025 11.345 -5.752 1.00 0.00 O ATOM 314 CB LEU A 73 -3.976 9.898 -8.430 1.00 0.00 C ATOM 315 CG LEU A 73 -4.355 10.237 -9.872 1.00 0.00 C ATOM 316 CD1 LEU A 73 -3.813 9.186 -10.828 1.00 0.00 C ATOM 317 CD2 LEU A 73 -5.865 10.361 -10.012 1.00 0.00 C ATOM 0 H LEU A 73 -1.788 8.723 -8.796 1.00 0.00 H new ATOM 0 HA LEU A 73 -2.528 11.478 -8.269 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.965 8.813 -8.324 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -4.759 10.275 -7.772 1.00 0.00 H new ATOM 0 HG LEU A 73 -3.907 11.197 -10.129 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -4.093 9.444 -11.849 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -2.727 9.147 -10.748 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -4.231 8.212 -10.573 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -6.116 10.603 -11.045 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -6.335 9.417 -9.736 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -6.227 11.152 -9.356 1.00 0.00 H new ATOM 329 N CYS A 74 -2.033 9.328 -5.875 1.00 0.00 N ATOM 330 CA CYS A 74 -1.921 9.174 -4.428 1.00 0.00 C ATOM 331 C CYS A 74 -0.999 10.236 -3.838 1.00 0.00 C ATOM 332 O CYS A 74 -0.265 10.906 -4.563 1.00 0.00 O ATOM 333 CB CYS A 74 -1.399 7.779 -4.083 1.00 0.00 C ATOM 334 SG CYS A 74 -2.613 6.458 -4.313 1.00 0.00 S ATOM 0 H CYS A 74 -1.661 8.545 -6.413 1.00 0.00 H new ATOM 0 HA CYS A 74 -2.913 9.300 -3.995 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -0.526 7.567 -4.700 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -1.065 7.774 -3.045 1.00 0.00 H new ATOM 0 HG CYS A 74 -3.145 6.559 -5.495 1.00 0.00 H new ATOM 340 N GLN A 75 -1.044 10.383 -2.518 1.00 0.00 N ATOM 341 CA GLN A 75 -0.214 11.366 -1.831 1.00 0.00 C ATOM 342 C GLN A 75 0.970 10.693 -1.144 1.00 0.00 C ATOM 343 O GLN A 75 0.872 10.264 0.006 1.00 0.00 O ATOM 344 CB GLN A 75 -1.044 12.137 -0.803 1.00 0.00 C ATOM 345 CG GLN A 75 -1.984 13.158 -1.423 1.00 0.00 C ATOM 346 CD GLN A 75 -1.248 14.239 -2.190 1.00 0.00 C ATOM 347 OE1 GLN A 75 -0.074 14.509 -1.932 1.00 0.00 O ATOM 348 NE2 GLN A 75 -1.934 14.864 -3.139 1.00 0.00 N ATOM 0 H GLN A 75 -1.646 9.835 -1.903 1.00 0.00 H new ATOM 0 HA GLN A 75 0.169 12.064 -2.575 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -1.627 11.429 -0.214 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -0.371 12.647 -0.113 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -2.676 12.649 -2.094 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.583 13.619 -0.637 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.905 14.608 -3.319 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.490 15.600 -3.688 1.00 0.00 H new ATOM 357 N VAL A 76 2.089 10.604 -1.856 1.00 0.00 N ATOM 358 CA VAL A 76 3.292 9.985 -1.315 1.00 0.00 C ATOM 359 C VAL A 76 4.318 11.037 -0.909 1.00 0.00 C ATOM 360 O VAL A 76 4.947 11.666 -1.760 1.00 0.00 O ATOM 361 CB VAL A 76 3.935 9.024 -2.332 1.00 0.00 C ATOM 362 CG1 VAL A 76 4.005 9.670 -3.707 1.00 0.00 C ATOM 363 CG2 VAL A 76 5.318 8.598 -1.863 1.00 0.00 C ATOM 0 H VAL A 76 2.187 10.953 -2.809 1.00 0.00 H new ATOM 0 HA VAL A 76 2.987 9.420 -0.434 1.00 0.00 H new ATOM 0 HB VAL A 76 3.312 8.133 -2.407 1.00 0.00 H new ATOM 0 HG11 VAL A 76 4.462 8.976 -4.412 1.00 0.00 H new ATOM 0 HG12 VAL A 76 2.999 9.919 -4.044 1.00 0.00 H new ATOM 0 HG13 VAL A 76 4.604 10.579 -3.652 1.00 0.00 H new ATOM 0 HG21 VAL A 76 5.757 7.919 -2.594 1.00 0.00 H new ATOM 0 HG22 VAL A 76 5.953 9.477 -1.757 1.00 0.00 H new ATOM 0 HG23 VAL A 76 5.236 8.092 -0.901 1.00 0.00 H new ATOM 373 N ASP A 77 4.481 11.224 0.396 1.00 0.00 N ATOM 374 CA ASP A 77 5.431 12.200 0.916 1.00 0.00 C ATOM 375 C ASP A 77 6.804 11.566 1.121 1.00 0.00 C ATOM 376 O ASP A 77 7.190 11.246 2.245 1.00 0.00 O ATOM 377 CB ASP A 77 4.924 12.784 2.236 1.00 0.00 C ATOM 378 CG ASP A 77 5.393 14.210 2.455 1.00 0.00 C ATOM 379 OD1 ASP A 77 5.294 15.018 1.509 1.00 0.00 O ATOM 380 OD2 ASP A 77 5.858 14.516 3.573 1.00 0.00 O ATOM 0 H ASP A 77 3.967 10.712 1.113 1.00 0.00 H new ATOM 0 HA ASP A 77 5.526 13.003 0.185 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.834 12.757 2.248 1.00 0.00 H new ATOM 0 HB3 ASP A 77 5.267 12.161 3.062 1.00 0.00 H new ATOM 385 N TYR A 78 7.535 11.387 0.026 1.00 0.00 N ATOM 386 CA TYR A 78 8.863 10.788 0.085 1.00 0.00 C ATOM 387 C TYR A 78 9.608 11.235 1.339 1.00 0.00 C ATOM 388 O TYR A 78 10.456 10.511 1.862 1.00 0.00 O ATOM 389 CB TYR A 78 9.669 11.161 -1.161 1.00 0.00 C ATOM 390 CG TYR A 78 9.299 10.357 -2.386 1.00 0.00 C ATOM 391 CD1 TYR A 78 8.105 10.588 -3.058 1.00 0.00 C ATOM 392 CD2 TYR A 78 10.141 9.364 -2.870 1.00 0.00 C ATOM 393 CE1 TYR A 78 7.761 9.855 -4.178 1.00 0.00 C ATOM 394 CE2 TYR A 78 9.806 8.627 -3.990 1.00 0.00 C ATOM 395 CZ TYR A 78 8.616 8.876 -4.640 1.00 0.00 C ATOM 396 OH TYR A 78 8.278 8.143 -5.754 1.00 0.00 O ATOM 0 H TYR A 78 7.231 11.648 -0.912 1.00 0.00 H new ATOM 0 HA TYR A 78 8.744 9.705 0.122 1.00 0.00 H new ATOM 0 HB2 TYR A 78 9.523 12.220 -1.374 1.00 0.00 H new ATOM 0 HB3 TYR A 78 10.730 11.021 -0.952 1.00 0.00 H new ATOM 0 HD1 TYR A 78 7.434 11.354 -2.699 1.00 0.00 H new ATOM 0 HD2 TYR A 78 11.073 9.164 -2.362 1.00 0.00 H new ATOM 0 HE1 TYR A 78 6.829 10.047 -4.688 1.00 0.00 H new ATOM 0 HE2 TYR A 78 10.473 7.860 -4.354 1.00 0.00 H new ATOM 0 HH TYR A 78 8.988 7.496 -5.948 1.00 0.00 H new ATOM 406 N ARG A 79 9.284 12.432 1.816 1.00 0.00 N ATOM 407 CA ARG A 79 9.922 12.977 3.009 1.00 0.00 C ATOM 408 C ARG A 79 9.655 12.090 4.222 1.00 0.00 C ATOM 409 O ARG A 79 10.572 11.751 4.968 1.00 0.00 O ATOM 410 CB ARG A 79 9.417 14.395 3.280 1.00 0.00 C ATOM 411 CG ARG A 79 9.913 15.421 2.274 1.00 0.00 C ATOM 412 CD ARG A 79 9.681 16.841 2.766 1.00 0.00 C ATOM 413 NE ARG A 79 10.087 17.836 1.777 1.00 0.00 N ATOM 414 CZ ARG A 79 10.276 19.120 2.061 1.00 0.00 C ATOM 415 NH1 ARG A 79 10.098 19.562 3.298 1.00 0.00 N ATOM 416 NH2 ARG A 79 10.645 19.964 1.106 1.00 0.00 N ATOM 0 H ARG A 79 8.584 13.043 1.395 1.00 0.00 H new ATOM 0 HA ARG A 79 10.997 13.009 2.833 1.00 0.00 H new ATOM 0 HB2 ARG A 79 8.327 14.391 3.274 1.00 0.00 H new ATOM 0 HB3 ARG A 79 9.729 14.698 4.279 1.00 0.00 H new ATOM 0 HG2 ARG A 79 10.976 15.268 2.090 1.00 0.00 H new ATOM 0 HG3 ARG A 79 9.401 15.276 1.323 1.00 0.00 H new ATOM 0 HD2 ARG A 79 8.625 16.975 3.003 1.00 0.00 H new ATOM 0 HD3 ARG A 79 10.237 17.000 3.690 1.00 0.00 H new ATOM 0 HE ARG A 79 10.233 17.528 0.816 1.00 0.00 H new ATOM 0 HH11 ARG A 79 9.815 18.916 4.035 1.00 0.00 H new ATOM 0 HH12 ARG A 79 10.244 20.548 3.513 1.00 0.00 H new ATOM 0 HH21 ARG A 79 10.784 19.627 0.153 1.00 0.00 H new ATOM 0 HH22 ARG A 79 10.790 20.950 1.325 1.00 0.00 H new ATOM 430 N ALA A 80 8.393 11.719 4.411 1.00 0.00 N ATOM 431 CA ALA A 80 8.006 10.871 5.531 1.00 0.00 C ATOM 432 C ALA A 80 7.795 9.430 5.081 1.00 0.00 C ATOM 433 O ALA A 80 7.131 8.646 5.761 1.00 0.00 O ATOM 434 CB ALA A 80 6.744 11.410 6.190 1.00 0.00 C ATOM 0 H ALA A 80 7.621 11.993 3.803 1.00 0.00 H new ATOM 0 HA ALA A 80 8.817 10.882 6.260 1.00 0.00 H new ATOM 0 HB1 ALA A 80 6.466 10.767 7.025 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.928 12.420 6.556 1.00 0.00 H new ATOM 0 HB3 ALA A 80 5.933 11.429 5.462 1.00 0.00 H new ATOM 440 N LYS A 81 8.362 9.085 3.931 1.00 0.00 N ATOM 441 CA LYS A 81 8.238 7.737 3.389 1.00 0.00 C ATOM 442 C LYS A 81 6.829 7.193 3.603 1.00 0.00 C ATOM 443 O LYS A 81 6.651 6.049 4.024 1.00 0.00 O ATOM 444 CB LYS A 81 9.260 6.805 4.044 1.00 0.00 C ATOM 445 CG LYS A 81 10.670 6.975 3.504 1.00 0.00 C ATOM 446 CD LYS A 81 11.355 8.189 4.107 1.00 0.00 C ATOM 447 CE LYS A 81 11.924 7.883 5.484 1.00 0.00 C ATOM 448 NZ LYS A 81 13.260 7.233 5.400 1.00 0.00 N ATOM 0 H LYS A 81 8.913 9.721 3.355 1.00 0.00 H new ATOM 0 HA LYS A 81 8.433 7.784 2.318 1.00 0.00 H new ATOM 0 HB2 LYS A 81 9.267 6.985 5.119 1.00 0.00 H new ATOM 0 HB3 LYS A 81 8.945 5.772 3.896 1.00 0.00 H new ATOM 0 HG2 LYS A 81 11.254 6.081 3.722 1.00 0.00 H new ATOM 0 HG3 LYS A 81 10.635 7.077 2.419 1.00 0.00 H new ATOM 0 HD2 LYS A 81 12.156 8.521 3.447 1.00 0.00 H new ATOM 0 HD3 LYS A 81 10.642 9.010 4.181 1.00 0.00 H new ATOM 0 HE2 LYS A 81 12.005 8.807 6.057 1.00 0.00 H new ATOM 0 HE3 LYS A 81 11.237 7.232 6.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 13.613 7.041 6.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 13.179 6.339 4.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 13.923 7.865 4.907 1.00 0.00 H new ATOM 462 N LEU A 82 5.830 8.018 3.309 1.00 0.00 N ATOM 463 CA LEU A 82 4.436 7.619 3.467 1.00 0.00 C ATOM 464 C LEU A 82 3.662 7.816 2.168 1.00 0.00 C ATOM 465 O LEU A 82 4.004 8.674 1.354 1.00 0.00 O ATOM 466 CB LEU A 82 3.780 8.421 4.592 1.00 0.00 C ATOM 467 CG LEU A 82 3.873 7.814 5.992 1.00 0.00 C ATOM 468 CD1 LEU A 82 3.375 8.802 7.036 1.00 0.00 C ATOM 469 CD2 LEU A 82 3.083 6.516 6.064 1.00 0.00 C ATOM 0 H LEU A 82 5.960 8.968 2.960 1.00 0.00 H new ATOM 0 HA LEU A 82 4.414 6.560 3.724 1.00 0.00 H new ATOM 0 HB2 LEU A 82 4.233 9.412 4.617 1.00 0.00 H new ATOM 0 HB3 LEU A 82 2.727 8.558 4.347 1.00 0.00 H new ATOM 0 HG LEU A 82 4.919 7.591 6.202 1.00 0.00 H new ATOM 0 HD11 LEU A 82 3.449 8.353 8.026 1.00 0.00 H new ATOM 0 HD12 LEU A 82 3.984 9.706 7.001 1.00 0.00 H new ATOM 0 HD13 LEU A 82 2.335 9.057 6.829 1.00 0.00 H new ATOM 0 HD21 LEU A 82 3.161 6.098 7.068 1.00 0.00 H new ATOM 0 HD22 LEU A 82 2.036 6.714 5.833 1.00 0.00 H new ATOM 0 HD23 LEU A 82 3.485 5.805 5.343 1.00 0.00 H new ATOM 481 N TRP A 83 2.617 7.018 1.981 1.00 0.00 N ATOM 482 CA TRP A 83 1.792 7.107 0.781 1.00 0.00 C ATOM 483 C TRP A 83 0.345 6.740 1.087 1.00 0.00 C ATOM 484 O TRP A 83 0.048 5.604 1.458 1.00 0.00 O ATOM 485 CB TRP A 83 2.345 6.189 -0.311 1.00 0.00 C ATOM 486 CG TRP A 83 2.286 4.735 0.050 1.00 0.00 C ATOM 487 CD1 TRP A 83 3.010 4.102 1.019 1.00 0.00 C ATOM 488 CD2 TRP A 83 1.461 3.735 -0.557 1.00 0.00 C ATOM 489 NE1 TRP A 83 2.684 2.767 1.052 1.00 0.00 N ATOM 490 CE2 TRP A 83 1.736 2.517 0.096 1.00 0.00 C ATOM 491 CE3 TRP A 83 0.516 3.749 -1.586 1.00 0.00 C ATOM 492 CZ2 TRP A 83 1.100 1.327 -0.250 1.00 0.00 C ATOM 493 CZ3 TRP A 83 -0.115 2.568 -1.927 1.00 0.00 C ATOM 494 CH2 TRP A 83 0.179 1.370 -1.261 1.00 0.00 C ATOM 0 H TRP A 83 2.321 6.302 2.644 1.00 0.00 H new ATOM 0 HA TRP A 83 1.818 8.138 0.427 1.00 0.00 H new ATOM 0 HB2 TRP A 83 1.783 6.351 -1.231 1.00 0.00 H new ATOM 0 HB3 TRP A 83 3.380 6.463 -0.517 1.00 0.00 H new ATOM 0 HD1 TRP A 83 3.732 4.580 1.664 1.00 0.00 H new ATOM 0 HE1 TRP A 83 3.083 2.075 1.686 1.00 0.00 H new ATOM 0 HE3 TRP A 83 0.283 4.667 -2.106 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 1.326 0.403 0.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -0.848 2.568 -2.721 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -0.331 0.464 -1.551 1.00 0.00 H new ATOM 505 N ALA A 84 -0.553 7.707 0.929 1.00 0.00 N ATOM 506 CA ALA A 84 -1.970 7.484 1.186 1.00 0.00 C ATOM 507 C ALA A 84 -2.698 7.057 -0.084 1.00 0.00 C ATOM 508 O ALA A 84 -2.533 7.666 -1.142 1.00 0.00 O ATOM 509 CB ALA A 84 -2.606 8.739 1.764 1.00 0.00 C ATOM 0 H ALA A 84 -0.324 8.653 0.624 1.00 0.00 H new ATOM 0 HA ALA A 84 -2.059 6.677 1.913 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -3.664 8.558 1.951 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -2.112 8.999 2.700 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -2.498 9.561 1.056 1.00 0.00 H new ATOM 515 N CYS A 85 -3.504 6.006 0.026 1.00 0.00 N ATOM 516 CA CYS A 85 -4.257 5.496 -1.113 1.00 0.00 C ATOM 517 C CYS A 85 -5.319 6.498 -1.556 1.00 0.00 C ATOM 518 O CYS A 85 -5.898 7.207 -0.735 1.00 0.00 O ATOM 519 CB CYS A 85 -4.915 4.161 -0.760 1.00 0.00 C ATOM 520 SG CYS A 85 -5.262 3.099 -2.199 1.00 0.00 S ATOM 0 H CYS A 85 -3.652 5.491 0.894 1.00 0.00 H new ATOM 0 HA CYS A 85 -3.561 5.343 -1.938 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -4.267 3.620 -0.071 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -5.849 4.357 -0.233 1.00 0.00 H new ATOM 0 HG CYS A 85 -5.896 2.033 -1.809 1.00 0.00 H new ATOM 525 N ASN A 86 -5.568 6.550 -2.860 1.00 0.00 N ATOM 526 CA ASN A 86 -6.561 7.465 -3.413 1.00 0.00 C ATOM 527 C ASN A 86 -7.936 6.807 -3.469 1.00 0.00 C ATOM 528 O ASN A 86 -8.922 7.436 -3.855 1.00 0.00 O ATOM 529 CB ASN A 86 -6.143 7.918 -4.813 1.00 0.00 C ATOM 530 CG ASN A 86 -6.530 6.917 -5.885 1.00 0.00 C ATOM 531 OD1 ASN A 86 -7.639 7.181 -6.567 1.00 0.00 O flip ATOM 532 ND2 ASN A 86 -5.841 5.919 -6.097 1.00 0.00 N flip ATOM 0 H ASN A 86 -5.096 5.970 -3.554 1.00 0.00 H new ATOM 0 HA ASN A 86 -6.621 8.335 -2.759 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -6.606 8.880 -5.034 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -5.064 8.071 -4.835 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -4.997 5.756 -5.548 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -6.115 5.255 -6.821 1.00 0.00 H new ATOM 539 N PHE A 87 -7.995 5.537 -3.080 1.00 0.00 N ATOM 540 CA PHE A 87 -9.249 4.793 -3.086 1.00 0.00 C ATOM 541 C PHE A 87 -9.697 4.471 -1.663 1.00 0.00 C ATOM 542 O PHE A 87 -10.654 5.054 -1.154 1.00 0.00 O ATOM 543 CB PHE A 87 -9.096 3.501 -3.890 1.00 0.00 C ATOM 544 CG PHE A 87 -8.727 3.729 -5.328 1.00 0.00 C ATOM 545 CD1 PHE A 87 -9.691 4.089 -6.255 1.00 0.00 C ATOM 546 CD2 PHE A 87 -7.416 3.584 -5.752 1.00 0.00 C ATOM 547 CE1 PHE A 87 -9.355 4.299 -7.579 1.00 0.00 C ATOM 548 CE2 PHE A 87 -7.073 3.793 -7.075 1.00 0.00 C ATOM 549 CZ PHE A 87 -8.044 4.152 -7.989 1.00 0.00 C ATOM 0 H PHE A 87 -7.189 5.002 -2.757 1.00 0.00 H new ATOM 0 HA PHE A 87 -10.010 5.416 -3.555 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -8.333 2.879 -3.422 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -10.032 2.943 -3.847 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -10.717 4.207 -5.940 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -6.653 3.304 -5.041 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -10.116 4.578 -8.292 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -6.048 3.676 -7.393 1.00 0.00 H new ATOM 0 HZ PHE A 87 -7.779 4.318 -9.023 1.00 0.00 H new ATOM 559 N CYS A 88 -8.997 3.537 -1.027 1.00 0.00 N ATOM 560 CA CYS A 88 -9.321 3.135 0.336 1.00 0.00 C ATOM 561 C CYS A 88 -8.922 4.219 1.333 1.00 0.00 C ATOM 562 O CYS A 88 -9.380 4.225 2.476 1.00 0.00 O ATOM 563 CB CYS A 88 -8.616 1.823 0.684 1.00 0.00 C ATOM 564 SG CYS A 88 -6.816 1.983 0.912 1.00 0.00 S ATOM 0 H CYS A 88 -8.202 3.045 -1.434 1.00 0.00 H new ATOM 0 HA CYS A 88 -10.399 2.988 0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -9.053 1.420 1.598 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -8.808 1.099 -0.108 1.00 0.00 H new ATOM 0 HG CYS A 88 -6.210 1.034 0.262 1.00 0.00 H new ATOM 569 N TYR A 89 -8.067 5.135 0.892 1.00 0.00 N ATOM 570 CA TYR A 89 -7.604 6.223 1.745 1.00 0.00 C ATOM 571 C TYR A 89 -6.966 5.681 3.021 1.00 0.00 C ATOM 572 O TYR A 89 -7.298 6.113 4.124 1.00 0.00 O ATOM 573 CB TYR A 89 -8.767 7.152 2.098 1.00 0.00 C ATOM 574 CG TYR A 89 -8.964 8.278 1.108 1.00 0.00 C ATOM 575 CD1 TYR A 89 -7.995 9.260 0.942 1.00 0.00 C ATOM 576 CD2 TYR A 89 -10.118 8.360 0.340 1.00 0.00 C ATOM 577 CE1 TYR A 89 -8.171 10.292 0.040 1.00 0.00 C ATOM 578 CE2 TYR A 89 -10.302 9.387 -0.566 1.00 0.00 C ATOM 579 CZ TYR A 89 -9.326 10.350 -0.712 1.00 0.00 C ATOM 580 OH TYR A 89 -9.505 11.375 -1.612 1.00 0.00 O ATOM 0 H TYR A 89 -7.680 5.146 -0.052 1.00 0.00 H new ATOM 0 HA TYR A 89 -6.851 6.787 1.195 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -9.684 6.566 2.156 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -8.596 7.575 3.088 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -7.089 9.216 1.528 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -10.885 7.608 0.453 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -7.409 11.049 -0.075 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -11.205 9.435 -1.156 1.00 0.00 H new ATOM 0 HH TYR A 89 -10.370 11.269 -2.061 1.00 0.00 H new ATOM 590 N GLN A 90 -6.048 4.734 2.859 1.00 0.00 N ATOM 591 CA GLN A 90 -5.363 4.133 3.997 1.00 0.00 C ATOM 592 C GLN A 90 -3.876 4.472 3.979 1.00 0.00 C ATOM 593 O GLN A 90 -3.175 4.179 3.011 1.00 0.00 O ATOM 594 CB GLN A 90 -5.552 2.615 3.990 1.00 0.00 C ATOM 595 CG GLN A 90 -4.715 1.892 5.033 1.00 0.00 C ATOM 596 CD GLN A 90 -5.088 2.281 6.451 1.00 0.00 C ATOM 597 OE1 GLN A 90 -6.232 2.110 6.873 1.00 0.00 O ATOM 598 NE2 GLN A 90 -4.121 2.807 7.194 1.00 0.00 N ATOM 0 H GLN A 90 -5.762 4.367 1.952 1.00 0.00 H new ATOM 0 HA GLN A 90 -5.799 4.542 4.908 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -6.604 2.388 4.160 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -5.298 2.230 3.002 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -4.839 0.816 4.911 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -3.661 2.113 4.865 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -3.187 2.930 6.803 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -4.312 3.088 8.156 1.00 0.00 H new ATOM 607 N ARG A 91 -3.402 5.092 5.055 1.00 0.00 N ATOM 608 CA ARG A 91 -1.999 5.473 5.161 1.00 0.00 C ATOM 609 C ARG A 91 -1.110 4.240 5.292 1.00 0.00 C ATOM 610 O ARG A 91 -1.229 3.475 6.248 1.00 0.00 O ATOM 611 CB ARG A 91 -1.789 6.396 6.362 1.00 0.00 C ATOM 612 CG ARG A 91 -2.216 7.833 6.108 1.00 0.00 C ATOM 613 CD ARG A 91 -1.836 8.740 7.267 1.00 0.00 C ATOM 614 NE ARG A 91 -2.500 8.351 8.508 1.00 0.00 N ATOM 615 CZ ARG A 91 -2.138 8.796 9.706 1.00 0.00 C ATOM 616 NH1 ARG A 91 -1.123 9.641 9.825 1.00 0.00 N ATOM 617 NH2 ARG A 91 -2.792 8.395 10.789 1.00 0.00 N ATOM 0 H ARG A 91 -3.969 5.341 5.865 1.00 0.00 H new ATOM 0 HA ARG A 91 -1.722 6.004 4.250 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -2.348 6.005 7.212 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -0.735 6.383 6.640 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -1.749 8.196 5.192 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -3.294 7.871 5.953 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -0.756 8.712 7.410 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -2.099 9.769 7.023 1.00 0.00 H new ATOM 0 HE ARG A 91 -3.285 7.702 8.452 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -0.618 9.951 8.995 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -0.848 9.981 10.746 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -3.573 7.745 10.702 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -2.514 8.737 11.709 1.00 0.00 H new ATOM 631 N ASN A 92 -0.218 4.054 4.324 1.00 0.00 N ATOM 632 CA ASN A 92 0.691 2.913 4.331 1.00 0.00 C ATOM 633 C ASN A 92 2.143 3.374 4.243 1.00 0.00 C ATOM 634 O ASN A 92 2.419 4.525 3.907 1.00 0.00 O ATOM 635 CB ASN A 92 0.371 1.973 3.167 1.00 0.00 C ATOM 636 CG ASN A 92 -1.104 1.631 3.089 1.00 0.00 C ATOM 637 OD1 ASN A 92 -1.666 1.039 4.012 1.00 0.00 O ATOM 638 ND2 ASN A 92 -1.740 2.002 1.984 1.00 0.00 N ATOM 0 H ASN A 92 -0.105 4.678 3.525 1.00 0.00 H new ATOM 0 HA ASN A 92 0.555 2.377 5.270 1.00 0.00 H new ATOM 0 HB2 ASN A 92 0.683 2.438 2.232 1.00 0.00 H new ATOM 0 HB3 ASN A 92 0.949 1.055 3.275 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -2.734 1.799 1.875 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -1.235 2.490 1.245 1.00 0.00 H new ATOM 645 N GLN A 93 3.065 2.466 4.545 1.00 0.00 N ATOM 646 CA GLN A 93 4.489 2.780 4.500 1.00 0.00 C ATOM 647 C GLN A 93 5.170 2.053 3.346 1.00 0.00 C ATOM 648 O GLN A 93 4.758 0.959 2.958 1.00 0.00 O ATOM 649 CB GLN A 93 5.158 2.402 5.823 1.00 0.00 C ATOM 650 CG GLN A 93 4.663 3.213 7.009 1.00 0.00 C ATOM 651 CD GLN A 93 5.370 2.851 8.300 1.00 0.00 C ATOM 652 OE1 GLN A 93 6.537 2.459 8.292 1.00 0.00 O ATOM 653 NE2 GLN A 93 4.666 2.982 9.418 1.00 0.00 N ATOM 0 H GLN A 93 2.852 1.508 4.823 1.00 0.00 H new ATOM 0 HA GLN A 93 4.594 3.853 4.342 1.00 0.00 H new ATOM 0 HB2 GLN A 93 4.984 1.344 6.019 1.00 0.00 H new ATOM 0 HB3 GLN A 93 6.236 2.535 5.727 1.00 0.00 H new ATOM 0 HG2 GLN A 93 4.808 4.274 6.805 1.00 0.00 H new ATOM 0 HG3 GLN A 93 3.591 3.056 7.130 1.00 0.00 H new ATOM 0 HE21 GLN A 93 3.701 3.311 9.378 1.00 0.00 H new ATOM 0 HE22 GLN A 93 5.090 2.754 10.317 1.00 0.00 H new ATOM 662 N PHE A 94 6.214 2.667 2.800 1.00 0.00 N ATOM 663 CA PHE A 94 6.952 2.079 1.688 1.00 0.00 C ATOM 664 C PHE A 94 7.374 0.649 2.012 1.00 0.00 C ATOM 665 O PHE A 94 7.586 0.284 3.168 1.00 0.00 O ATOM 666 CB PHE A 94 8.185 2.925 1.362 1.00 0.00 C ATOM 667 CG PHE A 94 7.911 4.028 0.380 1.00 0.00 C ATOM 668 CD1 PHE A 94 6.944 4.985 0.644 1.00 0.00 C ATOM 669 CD2 PHE A 94 8.622 4.109 -0.807 1.00 0.00 C ATOM 670 CE1 PHE A 94 6.691 6.002 -0.257 1.00 0.00 C ATOM 671 CE2 PHE A 94 8.373 5.124 -1.712 1.00 0.00 C ATOM 672 CZ PHE A 94 7.405 6.071 -1.437 1.00 0.00 C ATOM 0 H PHE A 94 6.568 3.572 3.109 1.00 0.00 H new ATOM 0 HA PHE A 94 6.295 2.058 0.819 1.00 0.00 H new ATOM 0 HB2 PHE A 94 8.573 3.358 2.284 1.00 0.00 H new ATOM 0 HB3 PHE A 94 8.965 2.277 0.961 1.00 0.00 H new ATOM 0 HD1 PHE A 94 6.382 4.935 1.565 1.00 0.00 H new ATOM 0 HD2 PHE A 94 9.379 3.371 -1.027 1.00 0.00 H new ATOM 0 HE1 PHE A 94 5.936 6.742 -0.038 1.00 0.00 H new ATOM 0 HE2 PHE A 94 8.935 5.177 -2.633 1.00 0.00 H new ATOM 0 HZ PHE A 94 7.207 6.864 -2.144 1.00 0.00 H new ATOM 682 N PRO A 95 7.499 -0.182 0.966 1.00 0.00 N ATOM 683 CA PRO A 95 7.896 -1.585 1.113 1.00 0.00 C ATOM 684 C PRO A 95 9.355 -1.734 1.530 1.00 0.00 C ATOM 685 O PRO A 95 10.136 -0.782 1.497 1.00 0.00 O ATOM 686 CB PRO A 95 7.679 -2.163 -0.288 1.00 0.00 C ATOM 687 CG PRO A 95 7.799 -0.994 -1.203 1.00 0.00 C ATOM 688 CD PRO A 95 7.262 0.186 -0.440 1.00 0.00 C ATOM 0 HA PRO A 95 7.325 -2.091 1.891 1.00 0.00 H new ATOM 0 HB2 PRO A 95 8.422 -2.926 -0.521 1.00 0.00 H new ATOM 0 HB3 PRO A 95 6.700 -2.634 -0.374 1.00 0.00 H new ATOM 0 HG2 PRO A 95 8.837 -0.831 -1.494 1.00 0.00 H new ATOM 0 HG3 PRO A 95 7.233 -1.156 -2.120 1.00 0.00 H new ATOM 0 HD2 PRO A 95 7.780 1.107 -0.707 1.00 0.00 H new ATOM 0 HD3 PRO A 95 6.203 0.346 -0.641 1.00 0.00 H new ATOM 696 N PRO A 96 9.735 -2.956 1.932 1.00 0.00 N ATOM 697 CA PRO A 96 11.103 -3.258 2.363 1.00 0.00 C ATOM 698 C PRO A 96 12.096 -3.223 1.206 1.00 0.00 C ATOM 699 O PRO A 96 13.220 -2.743 1.355 1.00 0.00 O ATOM 700 CB PRO A 96 10.992 -4.675 2.930 1.00 0.00 C ATOM 701 CG PRO A 96 9.817 -5.271 2.234 1.00 0.00 C ATOM 702 CD PRO A 96 8.858 -4.137 1.997 1.00 0.00 C ATOM 0 HA PRO A 96 11.476 -2.526 3.079 1.00 0.00 H new ATOM 0 HB2 PRO A 96 11.898 -5.250 2.739 1.00 0.00 H new ATOM 0 HB3 PRO A 96 10.846 -4.659 4.010 1.00 0.00 H new ATOM 0 HG2 PRO A 96 10.114 -5.734 1.293 1.00 0.00 H new ATOM 0 HG3 PRO A 96 9.357 -6.050 2.842 1.00 0.00 H new ATOM 0 HD2 PRO A 96 8.297 -4.272 1.072 1.00 0.00 H new ATOM 0 HD3 PRO A 96 8.129 -4.052 2.803 1.00 0.00 H new ATOM 710 N SER A 97 11.674 -3.734 0.054 1.00 0.00 N ATOM 711 CA SER A 97 12.528 -3.764 -1.127 1.00 0.00 C ATOM 712 C SER A 97 12.055 -2.751 -2.165 1.00 0.00 C ATOM 713 O SER A 97 11.223 -3.061 -3.018 1.00 0.00 O ATOM 714 CB SER A 97 12.541 -5.167 -1.737 1.00 0.00 C ATOM 715 OG SER A 97 11.226 -5.615 -2.016 1.00 0.00 O ATOM 0 H SER A 97 10.746 -4.133 -0.086 1.00 0.00 H new ATOM 0 HA SER A 97 13.540 -3.499 -0.820 1.00 0.00 H new ATOM 0 HB2 SER A 97 13.129 -5.162 -2.655 1.00 0.00 H new ATOM 0 HB3 SER A 97 13.027 -5.861 -1.051 1.00 0.00 H new ATOM 0 HG SER A 97 10.716 -4.892 -2.437 1.00 0.00 H new ATOM 721 N TYR A 98 12.592 -1.538 -2.085 1.00 0.00 N ATOM 722 CA TYR A 98 12.224 -0.477 -3.015 1.00 0.00 C ATOM 723 C TYR A 98 13.466 0.186 -3.604 1.00 0.00 C ATOM 724 O TYR A 98 13.531 1.409 -3.726 1.00 0.00 O ATOM 725 CB TYR A 98 11.359 0.569 -2.311 1.00 0.00 C ATOM 726 CG TYR A 98 12.139 1.482 -1.393 1.00 0.00 C ATOM 727 CD1 TYR A 98 12.698 1.002 -0.215 1.00 0.00 C ATOM 728 CD2 TYR A 98 12.317 2.825 -1.702 1.00 0.00 C ATOM 729 CE1 TYR A 98 13.411 1.832 0.628 1.00 0.00 C ATOM 730 CE2 TYR A 98 13.030 3.662 -0.866 1.00 0.00 C ATOM 731 CZ TYR A 98 13.575 3.161 0.298 1.00 0.00 C ATOM 732 OH TYR A 98 14.285 3.992 1.134 1.00 0.00 O ATOM 0 H TYR A 98 13.283 -1.266 -1.386 1.00 0.00 H new ATOM 0 HA TYR A 98 11.652 -0.923 -3.829 1.00 0.00 H new ATOM 0 HB2 TYR A 98 10.850 1.172 -3.062 1.00 0.00 H new ATOM 0 HB3 TYR A 98 10.587 0.061 -1.734 1.00 0.00 H new ATOM 0 HD1 TYR A 98 12.573 -0.038 0.046 1.00 0.00 H new ATOM 0 HD2 TYR A 98 11.890 3.221 -2.612 1.00 0.00 H new ATOM 0 HE1 TYR A 98 13.838 1.442 1.540 1.00 0.00 H new ATOM 0 HE2 TYR A 98 13.160 4.703 -1.122 1.00 0.00 H new ATOM 0 HH TYR A 98 14.308 4.895 0.755 1.00 0.00 H new