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 61 CYS SG : rot 132:sc= 0.606 USER MOD Set 1.2: A 66 CYS SG : rot -80:sc= -0.872 USER MOD Set 1.3: A 71 ASN : amide:sc= 1.32 K(o=0.5,f=-6.6) USER MOD Set 1.4: A 74 CYS SG : rot 42:sc= 0.789 USER MOD Set 1.5: A 85 CYS SG : rot -167:sc= 0.544 USER MOD Set 1.6: A 86 ASN : amide:sc= -0.144 K(o=0.5,f=-6.2!) USER MOD Set 1.7: A 88 CYS SG : rot -141:sc= -1.75 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0.0578 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 158:sc= -0.0617 (180deg=-0.322) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= -0.423 X(o=-0.42,f=0) USER MOD Single : A 92 ASN : amide:sc= -1.29 X(o=-1.3,f=-1.2) USER MOD Single : A 93 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD Single : A 98 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 4.181 -3.207 -5.676 1.00 0.00 N ATOM 96 CA VAL A 59 3.580 -2.531 -4.532 1.00 0.00 C ATOM 97 C VAL A 59 2.061 -2.667 -4.551 1.00 0.00 C ATOM 98 O VAL A 59 1.374 -1.968 -5.297 1.00 0.00 O ATOM 99 CB VAL A 59 3.950 -1.037 -4.504 1.00 0.00 C ATOM 100 CG1 VAL A 59 3.389 -0.370 -3.257 1.00 0.00 C ATOM 101 CG2 VAL A 59 5.460 -0.861 -4.579 1.00 0.00 C ATOM 0 HA VAL A 59 3.975 -3.011 -3.637 1.00 0.00 H new ATOM 0 HB VAL A 59 3.506 -0.555 -5.375 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.661 0.686 -3.255 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.303 -0.465 -3.251 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.800 -0.852 -2.370 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.704 0.201 -4.558 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.927 -1.357 -3.728 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.832 -1.301 -5.504 1.00 0.00 H new ATOM 111 N LEU A 60 1.543 -3.569 -3.725 1.00 0.00 N ATOM 112 CA LEU A 60 0.105 -3.797 -3.645 1.00 0.00 C ATOM 113 C LEU A 60 -0.457 -3.273 -2.328 1.00 0.00 C ATOM 114 O LEU A 60 0.014 -3.638 -1.250 1.00 0.00 O ATOM 115 CB LEU A 60 -0.204 -5.288 -3.788 1.00 0.00 C ATOM 116 CG LEU A 60 0.370 -5.977 -5.026 1.00 0.00 C ATOM 117 CD1 LEU A 60 0.128 -7.477 -4.963 1.00 0.00 C ATOM 118 CD2 LEU A 60 -0.235 -5.390 -6.293 1.00 0.00 C ATOM 0 H LEU A 60 2.098 -4.155 -3.101 1.00 0.00 H new ATOM 0 HA LEU A 60 -0.370 -3.254 -4.462 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.171 -5.803 -2.904 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -1.287 -5.415 -3.795 1.00 0.00 H new ATOM 0 HG LEU A 60 1.446 -5.804 -5.048 1.00 0.00 H new ATOM 0 HD11 LEU A 60 0.543 -7.950 -5.853 1.00 0.00 H new ATOM 0 HD12 LEU A 60 0.610 -7.886 -4.075 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -0.944 -7.671 -4.916 1.00 0.00 H new ATOM 0 HD21 LEU A 60 0.186 -5.893 -7.164 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.316 -5.531 -6.279 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.009 -4.325 -6.345 1.00 0.00 H new ATOM 130 N CYS A 61 -1.469 -2.417 -2.420 1.00 0.00 N ATOM 131 CA CYS A 61 -2.098 -1.844 -1.236 1.00 0.00 C ATOM 132 C CYS A 61 -2.303 -2.907 -0.161 1.00 0.00 C ATOM 133 O CYS A 61 -2.603 -4.062 -0.464 1.00 0.00 O ATOM 134 CB CYS A 61 -3.440 -1.208 -1.603 1.00 0.00 C ATOM 135 SG CYS A 61 -4.282 -0.392 -0.209 1.00 0.00 S ATOM 0 H CYS A 61 -1.872 -2.104 -3.304 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.436 -1.075 -0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.279 -0.476 -2.395 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -4.096 -1.978 -2.009 1.00 0.00 H new ATOM 0 HG CYS A 61 -4.675 0.793 -0.573 1.00 0.00 H new ATOM 140 N SER A 62 -2.139 -2.508 1.096 1.00 0.00 N ATOM 141 CA SER A 62 -2.303 -3.427 2.217 1.00 0.00 C ATOM 142 C SER A 62 -3.699 -4.043 2.215 1.00 0.00 C ATOM 143 O SER A 62 -3.853 -5.259 2.329 1.00 0.00 O ATOM 144 CB SER A 62 -2.056 -2.699 3.540 1.00 0.00 C ATOM 145 OG SER A 62 -1.698 -3.611 4.564 1.00 0.00 O ATOM 0 H SER A 62 -1.893 -1.555 1.364 1.00 0.00 H new ATOM 0 HA SER A 62 -1.572 -4.228 2.109 1.00 0.00 H new ATOM 0 HB2 SER A 62 -1.263 -1.962 3.411 1.00 0.00 H new ATOM 0 HB3 SER A 62 -2.953 -2.153 3.832 1.00 0.00 H new ATOM 0 HG SER A 62 -1.544 -3.121 5.399 1.00 0.00 H new ATOM 151 N ARG A 63 -4.713 -3.194 2.085 1.00 0.00 N ATOM 152 CA ARG A 63 -6.097 -3.653 2.069 1.00 0.00 C ATOM 153 C ARG A 63 -6.247 -4.896 1.196 1.00 0.00 C ATOM 154 O ARG A 63 -5.403 -5.176 0.344 1.00 0.00 O ATOM 155 CB ARG A 63 -7.019 -2.544 1.560 1.00 0.00 C ATOM 156 CG ARG A 63 -8.492 -2.917 1.586 1.00 0.00 C ATOM 157 CD ARG A 63 -9.374 -1.691 1.764 1.00 0.00 C ATOM 158 NE ARG A 63 -9.131 -1.022 3.040 1.00 0.00 N ATOM 159 CZ ARG A 63 -10.010 -0.219 3.628 1.00 0.00 C ATOM 160 NH1 ARG A 63 -11.184 0.015 3.058 1.00 0.00 N ATOM 161 NH2 ARG A 63 -9.716 0.353 4.789 1.00 0.00 N ATOM 0 H ARG A 63 -4.602 -2.185 1.989 1.00 0.00 H new ATOM 0 HA ARG A 63 -6.380 -3.911 3.090 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -6.868 -1.651 2.166 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -6.736 -2.288 0.539 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -8.756 -3.425 0.659 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -8.676 -3.620 2.398 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -9.192 -0.992 0.948 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -10.422 -1.986 1.703 1.00 0.00 H new ATOM 0 HE ARG A 63 -8.237 -1.181 3.505 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -11.414 -0.422 2.166 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -11.857 0.632 3.512 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -8.814 0.176 5.231 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -10.392 0.970 5.239 1.00 0.00 H new ATOM 175 N THR A 64 -7.328 -5.639 1.414 1.00 0.00 N ATOM 176 CA THR A 64 -7.588 -6.852 0.649 1.00 0.00 C ATOM 177 C THR A 64 -8.397 -6.547 -0.606 1.00 0.00 C ATOM 178 O THR A 64 -8.035 -6.964 -1.707 1.00 0.00 O ATOM 179 CB THR A 64 -8.345 -7.896 1.492 1.00 0.00 C ATOM 180 OG1 THR A 64 -9.154 -7.239 2.474 1.00 0.00 O ATOM 181 CG2 THR A 64 -7.373 -8.843 2.180 1.00 0.00 C ATOM 0 H THR A 64 -8.037 -5.422 2.114 1.00 0.00 H new ATOM 0 HA THR A 64 -6.618 -7.260 0.363 1.00 0.00 H new ATOM 0 HB THR A 64 -8.983 -8.476 0.825 1.00 0.00 H new ATOM 0 HG1 THR A 64 -9.633 -7.909 3.005 1.00 0.00 H new ATOM 0 HG21 THR A 64 -7.930 -9.571 2.769 1.00 0.00 H new ATOM 0 HG22 THR A 64 -6.778 -9.363 1.429 1.00 0.00 H new ATOM 0 HG23 THR A 64 -6.713 -8.274 2.835 1.00 0.00 H new ATOM 189 N THR A 65 -9.494 -5.816 -0.435 1.00 0.00 N ATOM 190 CA THR A 65 -10.355 -5.455 -1.555 1.00 0.00 C ATOM 191 C THR A 65 -9.916 -4.138 -2.184 1.00 0.00 C ATOM 192 O THR A 65 -10.747 -3.327 -2.593 1.00 0.00 O ATOM 193 CB THR A 65 -11.827 -5.337 -1.117 1.00 0.00 C ATOM 194 OG1 THR A 65 -12.080 -6.209 -0.010 1.00 0.00 O ATOM 195 CG2 THR A 65 -12.763 -5.683 -2.265 1.00 0.00 C ATOM 0 H THR A 65 -9.807 -5.462 0.469 1.00 0.00 H new ATOM 0 HA THR A 65 -10.266 -6.253 -2.292 1.00 0.00 H new ATOM 0 HB THR A 65 -12.012 -4.306 -0.817 1.00 0.00 H new ATOM 0 HG1 THR A 65 -13.017 -6.127 0.264 1.00 0.00 H new ATOM 0 HG21 THR A 65 -13.797 -5.593 -1.931 1.00 0.00 H new ATOM 0 HG22 THR A 65 -12.588 -4.999 -3.096 1.00 0.00 H new ATOM 0 HG23 THR A 65 -12.575 -6.706 -2.592 1.00 0.00 H new ATOM 203 N CYS A 66 -8.606 -3.930 -2.258 1.00 0.00 N ATOM 204 CA CYS A 66 -8.055 -2.711 -2.837 1.00 0.00 C ATOM 205 C CYS A 66 -6.924 -3.032 -3.809 1.00 0.00 C ATOM 206 O CYS A 66 -7.012 -2.735 -5.000 1.00 0.00 O ATOM 207 CB CYS A 66 -7.546 -1.782 -1.733 1.00 0.00 C ATOM 208 SG CYS A 66 -7.567 -0.016 -2.179 1.00 0.00 S ATOM 0 H CYS A 66 -7.905 -4.591 -1.924 1.00 0.00 H new ATOM 0 HA CYS A 66 -8.851 -2.209 -3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -8.155 -1.928 -0.841 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -6.527 -2.068 -1.473 1.00 0.00 H new ATOM 0 HG CYS A 66 -6.528 0.259 -2.911 1.00 0.00 H new ATOM 213 N ARG A 67 -5.863 -3.643 -3.292 1.00 0.00 N ATOM 214 CA ARG A 67 -4.714 -4.004 -4.113 1.00 0.00 C ATOM 215 C ARG A 67 -4.432 -2.929 -5.158 1.00 0.00 C ATOM 216 O ARG A 67 -4.065 -3.233 -6.292 1.00 0.00 O ATOM 217 CB ARG A 67 -4.955 -5.349 -4.801 1.00 0.00 C ATOM 218 CG ARG A 67 -5.384 -6.453 -3.848 1.00 0.00 C ATOM 219 CD ARG A 67 -4.328 -6.713 -2.786 1.00 0.00 C ATOM 220 NE ARG A 67 -4.333 -8.104 -2.338 1.00 0.00 N ATOM 221 CZ ARG A 67 -3.722 -9.088 -2.989 1.00 0.00 C ATOM 222 NH1 ARG A 67 -3.060 -8.835 -4.109 1.00 0.00 N ATOM 223 NH2 ARG A 67 -3.772 -10.327 -2.518 1.00 0.00 N ATOM 0 H ARG A 67 -5.775 -3.898 -2.308 1.00 0.00 H new ATOM 0 HA ARG A 67 -3.845 -4.088 -3.460 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.721 -5.224 -5.567 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.042 -5.655 -5.311 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -6.323 -6.177 -3.369 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.570 -7.368 -4.410 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.344 -6.464 -3.184 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -4.502 -6.057 -1.933 1.00 0.00 H new ATOM 0 HE ARG A 67 -4.833 -8.332 -1.479 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.019 -7.883 -4.473 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.592 -9.592 -4.607 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -4.280 -10.525 -1.656 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -3.303 -11.082 -3.018 1.00 0.00 H new ATOM 237 N ALA A 68 -4.609 -1.671 -4.768 1.00 0.00 N ATOM 238 CA ALA A 68 -4.373 -0.551 -5.670 1.00 0.00 C ATOM 239 C ALA A 68 -2.881 -0.284 -5.836 1.00 0.00 C ATOM 240 O ALA A 68 -2.203 0.121 -4.891 1.00 0.00 O ATOM 241 CB ALA A 68 -5.080 0.696 -5.159 1.00 0.00 C ATOM 0 H ALA A 68 -4.915 -1.402 -3.833 1.00 0.00 H new ATOM 0 HA ALA A 68 -4.780 -0.812 -6.647 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.895 1.525 -5.842 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -6.152 0.508 -5.099 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -4.700 0.950 -4.169 1.00 0.00 H new ATOM 247 N VAL A 69 -2.374 -0.516 -7.043 1.00 0.00 N ATOM 248 CA VAL A 69 -0.961 -0.300 -7.333 1.00 0.00 C ATOM 249 C VAL A 69 -0.594 1.174 -7.211 1.00 0.00 C ATOM 250 O VAL A 69 -1.332 2.049 -7.666 1.00 0.00 O ATOM 251 CB VAL A 69 -0.597 -0.794 -8.745 1.00 0.00 C ATOM 252 CG1 VAL A 69 0.868 -0.515 -9.047 1.00 0.00 C ATOM 253 CG2 VAL A 69 -0.906 -2.277 -8.888 1.00 0.00 C ATOM 0 H VAL A 69 -2.920 -0.853 -7.835 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.395 -0.873 -6.599 1.00 0.00 H new ATOM 0 HB VAL A 69 -1.203 -0.249 -9.469 1.00 0.00 H new ATOM 0 HG11 VAL A 69 1.107 -0.871 -10.049 1.00 0.00 H new ATOM 0 HG12 VAL A 69 1.054 0.558 -8.989 1.00 0.00 H new ATOM 0 HG13 VAL A 69 1.494 -1.031 -8.320 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -0.642 -2.608 -9.892 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -0.328 -2.841 -8.156 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -1.969 -2.445 -8.718 1.00 0.00 H new ATOM 263 N LEU A 70 0.551 1.444 -6.595 1.00 0.00 N ATOM 264 CA LEU A 70 1.019 2.814 -6.413 1.00 0.00 C ATOM 265 C LEU A 70 0.728 3.657 -7.650 1.00 0.00 C ATOM 266 O LEU A 70 1.172 3.335 -8.751 1.00 0.00 O ATOM 267 CB LEU A 70 2.519 2.827 -6.114 1.00 0.00 C ATOM 268 CG LEU A 70 3.153 4.205 -5.923 1.00 0.00 C ATOM 269 CD1 LEU A 70 2.525 4.922 -4.739 1.00 0.00 C ATOM 270 CD2 LEU A 70 4.658 4.077 -5.735 1.00 0.00 C ATOM 0 H LEU A 70 1.173 0.732 -6.213 1.00 0.00 H new ATOM 0 HA LEU A 70 0.483 3.245 -5.567 1.00 0.00 H new ATOM 0 HB2 LEU A 70 2.695 2.240 -5.212 1.00 0.00 H new ATOM 0 HB3 LEU A 70 3.036 2.321 -6.929 1.00 0.00 H new ATOM 0 HG LEU A 70 2.968 4.797 -6.819 1.00 0.00 H new ATOM 0 HD11 LEU A 70 2.989 5.901 -4.619 1.00 0.00 H new ATOM 0 HD12 LEU A 70 1.456 5.046 -4.914 1.00 0.00 H new ATOM 0 HD13 LEU A 70 2.679 4.334 -3.834 1.00 0.00 H new ATOM 0 HD21 LEU A 70 5.093 5.067 -5.600 1.00 0.00 H new ATOM 0 HD22 LEU A 70 4.864 3.467 -4.855 1.00 0.00 H new ATOM 0 HD23 LEU A 70 5.096 3.605 -6.614 1.00 0.00 H new ATOM 282 N ASN A 71 -0.020 4.739 -7.460 1.00 0.00 N ATOM 283 CA ASN A 71 -0.369 5.630 -8.561 1.00 0.00 C ATOM 284 C ASN A 71 0.091 7.056 -8.273 1.00 0.00 C ATOM 285 O ASN A 71 0.289 7.451 -7.124 1.00 0.00 O ATOM 286 CB ASN A 71 -1.880 5.609 -8.802 1.00 0.00 C ATOM 287 CG ASN A 71 -2.672 5.569 -7.510 1.00 0.00 C ATOM 288 OD1 ASN A 71 -2.993 6.609 -6.933 1.00 0.00 O ATOM 289 ND2 ASN A 71 -2.990 4.366 -7.047 1.00 0.00 N ATOM 0 H ASN A 71 -0.396 5.020 -6.554 1.00 0.00 H new ATOM 0 HA ASN A 71 0.140 5.276 -9.457 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -2.166 6.492 -9.373 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -2.136 4.740 -9.409 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -3.521 4.277 -6.181 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -2.703 3.531 -7.558 1.00 0.00 H new ATOM 296 N PRO A 72 0.264 7.849 -9.341 1.00 0.00 N ATOM 297 CA PRO A 72 0.702 9.243 -9.229 1.00 0.00 C ATOM 298 C PRO A 72 -0.369 10.139 -8.616 1.00 0.00 C ATOM 299 O PRO A 72 -0.183 11.350 -8.492 1.00 0.00 O ATOM 300 CB PRO A 72 0.971 9.648 -10.681 1.00 0.00 C ATOM 301 CG PRO A 72 0.107 8.745 -11.492 1.00 0.00 C ATOM 302 CD PRO A 72 0.047 7.444 -10.740 1.00 0.00 C ATOM 0 HA PRO A 72 1.568 9.347 -8.576 1.00 0.00 H new ATOM 0 HB2 PRO A 72 0.721 10.695 -10.853 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.023 9.525 -10.938 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -0.889 9.169 -11.619 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.522 8.600 -12.490 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -0.915 6.948 -10.870 1.00 0.00 H new ATOM 0 HD3 PRO A 72 0.813 6.747 -11.080 1.00 0.00 H new ATOM 310 N LEU A 73 -1.490 9.537 -8.234 1.00 0.00 N ATOM 311 CA LEU A 73 -2.591 10.281 -7.633 1.00 0.00 C ATOM 312 C LEU A 73 -2.520 10.223 -6.110 1.00 0.00 C ATOM 313 O LEU A 73 -2.881 11.181 -5.425 1.00 0.00 O ATOM 314 CB LEU A 73 -3.932 9.723 -8.113 1.00 0.00 C ATOM 315 CG LEU A 73 -4.286 9.993 -9.576 1.00 0.00 C ATOM 316 CD1 LEU A 73 -5.191 8.898 -10.117 1.00 0.00 C ATOM 317 CD2 LEU A 73 -4.947 11.356 -9.722 1.00 0.00 C ATOM 0 H LEU A 73 -1.660 8.536 -8.330 1.00 0.00 H new ATOM 0 HA LEU A 73 -2.505 11.322 -7.944 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.932 8.645 -7.953 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -4.721 10.139 -7.486 1.00 0.00 H new ATOM 0 HG LEU A 73 -3.365 9.994 -10.159 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -5.432 9.107 -11.159 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -4.681 7.937 -10.048 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -6.110 8.863 -9.532 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -5.192 11.531 -10.770 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -5.859 11.384 -9.126 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -4.264 12.131 -9.375 1.00 0.00 H new ATOM 329 N CYS A 74 -2.050 9.096 -5.587 1.00 0.00 N ATOM 330 CA CYS A 74 -1.930 8.914 -4.145 1.00 0.00 C ATOM 331 C CYS A 74 -1.148 10.062 -3.516 1.00 0.00 C ATOM 332 O CYS A 74 -0.520 10.855 -4.217 1.00 0.00 O ATOM 333 CB CYS A 74 -1.245 7.582 -3.834 1.00 0.00 C ATOM 334 SG CYS A 74 -2.297 6.134 -4.088 1.00 0.00 S ATOM 0 H CYS A 74 -1.746 8.295 -6.140 1.00 0.00 H new ATOM 0 HA CYS A 74 -2.933 8.906 -3.719 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -0.358 7.487 -4.460 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -0.905 7.594 -2.798 1.00 0.00 H new ATOM 0 HG CYS A 74 -2.985 6.284 -5.181 1.00 0.00 H new ATOM 340 N GLN A 75 -1.191 10.144 -2.190 1.00 0.00 N ATOM 341 CA GLN A 75 -0.488 11.197 -1.466 1.00 0.00 C ATOM 342 C GLN A 75 0.797 10.663 -0.841 1.00 0.00 C ATOM 343 O GLN A 75 0.812 10.258 0.321 1.00 0.00 O ATOM 344 CB GLN A 75 -1.389 11.789 -0.382 1.00 0.00 C ATOM 345 CG GLN A 75 -2.446 12.739 -0.921 1.00 0.00 C ATOM 346 CD GLN A 75 -3.501 13.086 0.112 1.00 0.00 C ATOM 347 OE1 GLN A 75 -3.237 13.823 1.062 1.00 0.00 O ATOM 348 NE2 GLN A 75 -4.704 12.555 -0.070 1.00 0.00 N ATOM 0 H GLN A 75 -1.705 9.494 -1.595 1.00 0.00 H new ATOM 0 HA GLN A 75 -0.226 11.980 -2.178 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -1.881 10.977 0.153 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -0.771 12.320 0.342 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.965 13.655 -1.265 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.927 12.287 -1.788 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -4.878 11.949 -0.872 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -5.454 12.753 0.592 1.00 0.00 H new ATOM 357 N VAL A 76 1.874 10.665 -1.621 1.00 0.00 N ATOM 358 CA VAL A 76 3.164 10.182 -1.143 1.00 0.00 C ATOM 359 C VAL A 76 4.059 11.339 -0.713 1.00 0.00 C ATOM 360 O VAL A 76 4.290 12.276 -1.478 1.00 0.00 O ATOM 361 CB VAL A 76 3.890 9.359 -2.224 1.00 0.00 C ATOM 362 CG1 VAL A 76 3.888 10.102 -3.552 1.00 0.00 C ATOM 363 CG2 VAL A 76 5.311 9.040 -1.785 1.00 0.00 C ATOM 0 H VAL A 76 1.878 10.996 -2.586 1.00 0.00 H new ATOM 0 HA VAL A 76 2.964 9.543 -0.283 1.00 0.00 H new ATOM 0 HB VAL A 76 3.356 8.419 -2.360 1.00 0.00 H new ATOM 0 HG11 VAL A 76 4.405 9.505 -4.303 1.00 0.00 H new ATOM 0 HG12 VAL A 76 2.860 10.275 -3.871 1.00 0.00 H new ATOM 0 HG13 VAL A 76 4.397 11.058 -3.435 1.00 0.00 H new ATOM 0 HG21 VAL A 76 5.809 8.458 -2.560 1.00 0.00 H new ATOM 0 HG22 VAL A 76 5.858 9.968 -1.620 1.00 0.00 H new ATOM 0 HG23 VAL A 76 5.285 8.465 -0.860 1.00 0.00 H new ATOM 373 N ASP A 77 4.561 11.266 0.514 1.00 0.00 N ATOM 374 CA ASP A 77 5.433 12.306 1.047 1.00 0.00 C ATOM 375 C ASP A 77 6.856 11.785 1.224 1.00 0.00 C ATOM 376 O ASP A 77 7.273 11.455 2.335 1.00 0.00 O ATOM 377 CB ASP A 77 4.894 12.819 2.383 1.00 0.00 C ATOM 378 CG ASP A 77 5.243 14.274 2.628 1.00 0.00 C ATOM 379 OD1 ASP A 77 6.447 14.608 2.603 1.00 0.00 O ATOM 380 OD2 ASP A 77 4.313 15.079 2.844 1.00 0.00 O ATOM 0 H ASP A 77 4.379 10.497 1.159 1.00 0.00 H new ATOM 0 HA ASP A 77 5.453 13.129 0.333 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.811 12.700 2.404 1.00 0.00 H new ATOM 0 HB3 ASP A 77 5.298 12.210 3.192 1.00 0.00 H new ATOM 385 N TYR A 78 7.595 11.712 0.123 1.00 0.00 N ATOM 386 CA TYR A 78 8.970 11.227 0.156 1.00 0.00 C ATOM 387 C TYR A 78 9.645 11.593 1.474 1.00 0.00 C ATOM 388 O TYR A 78 10.355 10.781 2.067 1.00 0.00 O ATOM 389 CB TYR A 78 9.766 11.806 -1.015 1.00 0.00 C ATOM 390 CG TYR A 78 9.653 10.993 -2.285 1.00 0.00 C ATOM 391 CD1 TYR A 78 8.411 10.633 -2.794 1.00 0.00 C ATOM 392 CD2 TYR A 78 10.787 10.583 -2.974 1.00 0.00 C ATOM 393 CE1 TYR A 78 8.303 9.889 -3.954 1.00 0.00 C ATOM 394 CE2 TYR A 78 10.689 9.841 -4.135 1.00 0.00 C ATOM 395 CZ TYR A 78 9.444 9.496 -4.620 1.00 0.00 C ATOM 396 OH TYR A 78 9.342 8.755 -5.776 1.00 0.00 O ATOM 0 H TYR A 78 7.265 11.982 -0.804 1.00 0.00 H new ATOM 0 HA TYR A 78 8.947 10.141 0.069 1.00 0.00 H new ATOM 0 HB2 TYR A 78 9.421 12.821 -1.211 1.00 0.00 H new ATOM 0 HB3 TYR A 78 10.816 11.876 -0.730 1.00 0.00 H new ATOM 0 HD1 TYR A 78 7.515 10.940 -2.275 1.00 0.00 H new ATOM 0 HD2 TYR A 78 11.763 10.849 -2.595 1.00 0.00 H new ATOM 0 HE1 TYR A 78 7.330 9.617 -4.336 1.00 0.00 H new ATOM 0 HE2 TYR A 78 11.581 9.533 -4.660 1.00 0.00 H new ATOM 0 HH TYR A 78 10.239 8.562 -6.121 1.00 0.00 H new ATOM 406 N ARG A 79 9.417 12.821 1.928 1.00 0.00 N ATOM 407 CA ARG A 79 10.002 13.296 3.175 1.00 0.00 C ATOM 408 C ARG A 79 9.606 12.394 4.340 1.00 0.00 C ATOM 409 O ARG A 79 10.452 11.975 5.129 1.00 0.00 O ATOM 410 CB ARG A 79 9.561 14.734 3.456 1.00 0.00 C ATOM 411 CG ARG A 79 10.469 15.782 2.836 1.00 0.00 C ATOM 412 CD ARG A 79 10.036 16.128 1.420 1.00 0.00 C ATOM 413 NE ARG A 79 11.082 16.835 0.685 1.00 0.00 N ATOM 414 CZ ARG A 79 11.037 17.058 -0.624 1.00 0.00 C ATOM 415 NH1 ARG A 79 10.004 16.633 -1.337 1.00 0.00 N ATOM 416 NH2 ARG A 79 12.027 17.709 -1.221 1.00 0.00 N ATOM 0 H ARG A 79 8.831 13.505 1.450 1.00 0.00 H new ATOM 0 HA ARG A 79 11.087 13.270 3.071 1.00 0.00 H new ATOM 0 HB2 ARG A 79 8.548 14.874 3.079 1.00 0.00 H new ATOM 0 HB3 ARG A 79 9.524 14.890 4.534 1.00 0.00 H new ATOM 0 HG2 ARG A 79 10.460 16.682 3.451 1.00 0.00 H new ATOM 0 HG3 ARG A 79 11.495 15.415 2.824 1.00 0.00 H new ATOM 0 HD2 ARG A 79 9.774 15.214 0.888 1.00 0.00 H new ATOM 0 HD3 ARG A 79 9.138 16.745 1.456 1.00 0.00 H new ATOM 0 HE ARG A 79 11.891 17.176 1.205 1.00 0.00 H new ATOM 0 HH11 ARG A 79 9.241 16.133 -0.881 1.00 0.00 H new ATOM 0 HH12 ARG A 79 9.972 16.806 -2.342 1.00 0.00 H new ATOM 0 HH21 ARG A 79 12.823 18.038 -0.675 1.00 0.00 H new ATOM 0 HH22 ARG A 79 11.992 17.880 -2.226 1.00 0.00 H new ATOM 430 N ALA A 80 8.314 12.100 4.441 1.00 0.00 N ATOM 431 CA ALA A 80 7.806 11.247 5.508 1.00 0.00 C ATOM 432 C ALA A 80 7.629 9.811 5.026 1.00 0.00 C ATOM 433 O ALA A 80 6.973 9.001 5.681 1.00 0.00 O ATOM 434 CB ALA A 80 6.488 11.793 6.038 1.00 0.00 C ATOM 0 H ALA A 80 7.600 12.440 3.797 1.00 0.00 H new ATOM 0 HA ALA A 80 8.537 11.244 6.316 1.00 0.00 H new ATOM 0 HB1 ALA A 80 6.120 11.146 6.834 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.642 12.799 6.429 1.00 0.00 H new ATOM 0 HB3 ALA A 80 5.757 11.826 5.230 1.00 0.00 H new ATOM 440 N LYS A 81 8.218 9.501 3.876 1.00 0.00 N ATOM 441 CA LYS A 81 8.127 8.163 3.305 1.00 0.00 C ATOM 442 C LYS A 81 6.764 7.540 3.592 1.00 0.00 C ATOM 443 O LYS A 81 6.672 6.375 3.982 1.00 0.00 O ATOM 444 CB LYS A 81 9.236 7.270 3.866 1.00 0.00 C ATOM 445 CG LYS A 81 10.634 7.723 3.482 1.00 0.00 C ATOM 446 CD LYS A 81 11.164 8.773 4.445 1.00 0.00 C ATOM 447 CE LYS A 81 11.863 8.134 5.636 1.00 0.00 C ATOM 448 NZ LYS A 81 13.143 7.482 5.243 1.00 0.00 N ATOM 0 H LYS A 81 8.764 10.160 3.321 1.00 0.00 H new ATOM 0 HA LYS A 81 8.248 8.247 2.225 1.00 0.00 H new ATOM 0 HB2 LYS A 81 9.157 7.246 4.953 1.00 0.00 H new ATOM 0 HB3 LYS A 81 9.084 6.250 3.513 1.00 0.00 H new ATOM 0 HG2 LYS A 81 11.306 6.865 3.472 1.00 0.00 H new ATOM 0 HG3 LYS A 81 10.621 8.129 2.471 1.00 0.00 H new ATOM 0 HD2 LYS A 81 11.860 9.429 3.922 1.00 0.00 H new ATOM 0 HD3 LYS A 81 10.341 9.395 4.796 1.00 0.00 H new ATOM 0 HE2 LYS A 81 12.060 8.894 6.392 1.00 0.00 H new ATOM 0 HE3 LYS A 81 11.203 7.395 6.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 13.757 7.392 6.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 12.947 6.537 4.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 13.620 8.060 4.522 1.00 0.00 H new ATOM 462 N LEU A 82 5.708 8.323 3.397 1.00 0.00 N ATOM 463 CA LEU A 82 4.350 7.847 3.634 1.00 0.00 C ATOM 464 C LEU A 82 3.472 8.072 2.407 1.00 0.00 C ATOM 465 O LEU A 82 3.378 9.188 1.895 1.00 0.00 O ATOM 466 CB LEU A 82 3.744 8.558 4.845 1.00 0.00 C ATOM 467 CG LEU A 82 3.970 7.887 6.200 1.00 0.00 C ATOM 468 CD1 LEU A 82 3.597 8.831 7.333 1.00 0.00 C ATOM 469 CD2 LEU A 82 3.172 6.595 6.296 1.00 0.00 C ATOM 0 H LEU A 82 5.766 9.289 3.076 1.00 0.00 H new ATOM 0 HA LEU A 82 4.396 6.776 3.834 1.00 0.00 H new ATOM 0 HB2 LEU A 82 4.152 9.568 4.890 1.00 0.00 H new ATOM 0 HB3 LEU A 82 2.670 8.655 4.685 1.00 0.00 H new ATOM 0 HG LEU A 82 5.029 7.644 6.290 1.00 0.00 H new ATOM 0 HD11 LEU A 82 3.765 8.336 8.289 1.00 0.00 H new ATOM 0 HD12 LEU A 82 4.213 9.729 7.276 1.00 0.00 H new ATOM 0 HD13 LEU A 82 2.546 9.106 7.246 1.00 0.00 H new ATOM 0 HD21 LEU A 82 3.345 6.132 7.267 1.00 0.00 H new ATOM 0 HD22 LEU A 82 2.110 6.814 6.183 1.00 0.00 H new ATOM 0 HD23 LEU A 82 3.488 5.913 5.507 1.00 0.00 H new ATOM 481 N TRP A 83 2.831 7.006 1.941 1.00 0.00 N ATOM 482 CA TRP A 83 1.959 7.088 0.775 1.00 0.00 C ATOM 483 C TRP A 83 0.559 6.582 1.105 1.00 0.00 C ATOM 484 O TRP A 83 0.375 5.412 1.437 1.00 0.00 O ATOM 485 CB TRP A 83 2.547 6.280 -0.384 1.00 0.00 C ATOM 486 CG TRP A 83 2.588 4.806 -0.119 1.00 0.00 C ATOM 487 CD1 TRP A 83 3.569 4.118 0.537 1.00 0.00 C ATOM 488 CD2 TRP A 83 1.607 3.838 -0.505 1.00 0.00 C ATOM 489 NE1 TRP A 83 3.257 2.781 0.581 1.00 0.00 N ATOM 490 CE2 TRP A 83 2.057 2.583 -0.051 1.00 0.00 C ATOM 491 CE3 TRP A 83 0.390 3.909 -1.190 1.00 0.00 C ATOM 492 CZ2 TRP A 83 1.334 1.412 -0.260 1.00 0.00 C ATOM 493 CZ3 TRP A 83 -0.326 2.745 -1.397 1.00 0.00 C ATOM 494 CH2 TRP A 83 0.147 1.511 -0.933 1.00 0.00 C ATOM 0 H TRP A 83 2.899 6.075 2.353 1.00 0.00 H new ATOM 0 HA TRP A 83 1.886 8.135 0.480 1.00 0.00 H new ATOM 0 HB2 TRP A 83 1.957 6.464 -1.282 1.00 0.00 H new ATOM 0 HB3 TRP A 83 3.558 6.634 -0.588 1.00 0.00 H new ATOM 0 HD1 TRP A 83 4.459 4.560 0.959 1.00 0.00 H new ATOM 0 HE1 TRP A 83 3.826 2.054 1.014 1.00 0.00 H new ATOM 0 HE3 TRP A 83 0.016 4.856 -1.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 1.697 0.459 0.096 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -1.267 2.788 -1.926 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -0.437 0.620 -1.110 1.00 0.00 H new ATOM 505 N ALA A 84 -0.423 7.472 1.013 1.00 0.00 N ATOM 506 CA ALA A 84 -1.807 7.114 1.300 1.00 0.00 C ATOM 507 C ALA A 84 -2.541 6.698 0.030 1.00 0.00 C ATOM 508 O ALA A 84 -2.361 7.299 -1.029 1.00 0.00 O ATOM 509 CB ALA A 84 -2.525 8.277 1.969 1.00 0.00 C ATOM 0 H ALA A 84 -0.286 8.446 0.742 1.00 0.00 H new ATOM 0 HA ALA A 84 -1.802 6.263 1.981 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -3.557 7.996 2.178 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -2.021 8.527 2.903 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -2.512 9.142 1.307 1.00 0.00 H new ATOM 515 N CYS A 85 -3.369 5.664 0.143 1.00 0.00 N ATOM 516 CA CYS A 85 -4.130 5.165 -0.997 1.00 0.00 C ATOM 517 C CYS A 85 -5.155 6.197 -1.459 1.00 0.00 C ATOM 518 O CYS A 85 -5.647 6.997 -0.665 1.00 0.00 O ATOM 519 CB CYS A 85 -4.835 3.857 -0.632 1.00 0.00 C ATOM 520 SG CYS A 85 -5.285 2.831 -2.068 1.00 0.00 S ATOM 0 H CYS A 85 -3.530 5.155 1.012 1.00 0.00 H new ATOM 0 HA CYS A 85 -3.434 4.979 -1.815 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -4.187 3.278 0.026 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -5.738 4.088 -0.067 1.00 0.00 H new ATOM 0 HG CYS A 85 -6.111 1.899 -1.694 1.00 0.00 H new ATOM 525 N ASN A 86 -5.471 6.170 -2.750 1.00 0.00 N ATOM 526 CA ASN A 86 -6.437 7.103 -3.319 1.00 0.00 C ATOM 527 C ASN A 86 -7.842 6.508 -3.304 1.00 0.00 C ATOM 528 O ASN A 86 -8.833 7.225 -3.442 1.00 0.00 O ATOM 529 CB ASN A 86 -6.042 7.468 -4.751 1.00 0.00 C ATOM 530 CG ASN A 86 -6.025 6.263 -5.672 1.00 0.00 C ATOM 531 OD1 ASN A 86 -5.553 5.189 -5.298 1.00 0.00 O ATOM 532 ND2 ASN A 86 -6.541 6.437 -6.883 1.00 0.00 N ATOM 0 H ASN A 86 -5.073 5.513 -3.421 1.00 0.00 H new ATOM 0 HA ASN A 86 -6.437 8.005 -2.707 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -6.740 8.209 -5.140 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -5.056 7.932 -4.746 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -6.557 5.663 -7.547 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -6.921 7.345 -7.150 1.00 0.00 H new ATOM 539 N PHE A 87 -7.919 5.192 -3.134 1.00 0.00 N ATOM 540 CA PHE A 87 -9.202 4.500 -3.100 1.00 0.00 C ATOM 541 C PHE A 87 -9.644 4.242 -1.663 1.00 0.00 C ATOM 542 O PHE A 87 -10.535 4.916 -1.145 1.00 0.00 O ATOM 543 CB PHE A 87 -9.112 3.176 -3.863 1.00 0.00 C ATOM 544 CG PHE A 87 -8.920 3.348 -5.343 1.00 0.00 C ATOM 545 CD1 PHE A 87 -10.008 3.539 -6.178 1.00 0.00 C ATOM 546 CD2 PHE A 87 -7.651 3.320 -5.898 1.00 0.00 C ATOM 547 CE1 PHE A 87 -9.834 3.698 -7.540 1.00 0.00 C ATOM 548 CE2 PHE A 87 -7.470 3.478 -7.259 1.00 0.00 C ATOM 549 CZ PHE A 87 -8.564 3.668 -8.081 1.00 0.00 C ATOM 0 H PHE A 87 -7.108 4.584 -3.018 1.00 0.00 H new ATOM 0 HA PHE A 87 -9.943 5.139 -3.580 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -8.284 2.591 -3.463 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -10.022 2.602 -3.687 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -11.004 3.564 -5.760 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -6.793 3.173 -5.259 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -10.691 3.846 -8.181 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -6.475 3.453 -7.679 1.00 0.00 H new ATOM 0 HZ PHE A 87 -8.426 3.793 -9.145 1.00 0.00 H new ATOM 559 N CYS A 88 -9.014 3.262 -1.023 1.00 0.00 N ATOM 560 CA CYS A 88 -9.341 2.913 0.354 1.00 0.00 C ATOM 561 C CYS A 88 -8.954 4.040 1.307 1.00 0.00 C ATOM 562 O CYS A 88 -9.534 4.183 2.384 1.00 0.00 O ATOM 563 CB CYS A 88 -8.629 1.621 0.758 1.00 0.00 C ATOM 564 SG CYS A 88 -6.854 1.830 1.113 1.00 0.00 S ATOM 0 H CYS A 88 -8.274 2.695 -1.437 1.00 0.00 H new ATOM 0 HA CYS A 88 -10.418 2.761 0.418 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -9.119 1.209 1.640 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -8.745 0.889 -0.042 1.00 0.00 H new ATOM 0 HG CYS A 88 -6.197 0.806 0.657 1.00 0.00 H new ATOM 569 N TYR A 89 -7.971 4.837 0.904 1.00 0.00 N ATOM 570 CA TYR A 89 -7.504 5.949 1.722 1.00 0.00 C ATOM 571 C TYR A 89 -6.811 5.444 2.984 1.00 0.00 C ATOM 572 O TYR A 89 -7.134 5.867 4.093 1.00 0.00 O ATOM 573 CB TYR A 89 -8.675 6.859 2.100 1.00 0.00 C ATOM 574 CG TYR A 89 -8.262 8.279 2.412 1.00 0.00 C ATOM 575 CD1 TYR A 89 -7.540 9.032 1.494 1.00 0.00 C ATOM 576 CD2 TYR A 89 -8.595 8.869 3.626 1.00 0.00 C ATOM 577 CE1 TYR A 89 -7.160 10.330 1.777 1.00 0.00 C ATOM 578 CE2 TYR A 89 -8.221 10.166 3.916 1.00 0.00 C ATOM 579 CZ TYR A 89 -7.503 10.893 2.988 1.00 0.00 C ATOM 580 OH TYR A 89 -7.128 12.186 3.272 1.00 0.00 O ATOM 0 H TYR A 89 -7.482 4.733 0.015 1.00 0.00 H new ATOM 0 HA TYR A 89 -6.783 6.519 1.136 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -9.394 6.870 1.281 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -9.185 6.439 2.967 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -7.271 8.595 0.543 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -9.156 8.303 4.355 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -6.597 10.901 1.053 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -8.489 10.609 4.864 1.00 0.00 H new ATOM 0 HH TYR A 89 -7.449 12.431 4.165 1.00 0.00 H new ATOM 590 N GLN A 90 -5.855 4.538 2.803 1.00 0.00 N ATOM 591 CA GLN A 90 -5.115 3.975 3.927 1.00 0.00 C ATOM 592 C GLN A 90 -3.637 4.343 3.844 1.00 0.00 C ATOM 593 O GLN A 90 -2.981 4.095 2.833 1.00 0.00 O ATOM 594 CB GLN A 90 -5.273 2.454 3.957 1.00 0.00 C ATOM 595 CG GLN A 90 -4.356 1.767 4.956 1.00 0.00 C ATOM 596 CD GLN A 90 -4.754 2.034 6.394 1.00 0.00 C ATOM 597 OE1 GLN A 90 -5.723 1.465 6.898 1.00 0.00 O ATOM 598 NE2 GLN A 90 -4.007 2.904 7.064 1.00 0.00 N ATOM 0 H GLN A 90 -5.575 4.179 1.890 1.00 0.00 H new ATOM 0 HA GLN A 90 -5.524 4.394 4.846 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -6.307 2.209 4.198 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -5.075 2.057 2.962 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -4.367 0.692 4.774 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -3.333 2.107 4.797 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -3.213 3.352 6.607 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -4.227 3.124 8.035 1.00 0.00 H new ATOM 607 N ARG A 91 -3.120 4.937 4.915 1.00 0.00 N ATOM 608 CA ARG A 91 -1.720 5.340 4.963 1.00 0.00 C ATOM 609 C ARG A 91 -0.807 4.123 5.082 1.00 0.00 C ATOM 610 O ARG A 91 -1.013 3.262 5.935 1.00 0.00 O ATOM 611 CB ARG A 91 -1.480 6.287 6.140 1.00 0.00 C ATOM 612 CG ARG A 91 -1.739 7.748 5.809 1.00 0.00 C ATOM 613 CD ARG A 91 -0.964 8.675 6.733 1.00 0.00 C ATOM 614 NE ARG A 91 -1.494 8.659 8.094 1.00 0.00 N ATOM 615 CZ ARG A 91 -2.544 9.374 8.482 1.00 0.00 C ATOM 616 NH1 ARG A 91 -3.174 10.156 7.616 1.00 0.00 N ATOM 617 NH2 ARG A 91 -2.967 9.306 9.738 1.00 0.00 N ATOM 0 H ARG A 91 -3.650 5.150 5.760 1.00 0.00 H new ATOM 0 HA ARG A 91 -1.486 5.859 4.034 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -2.122 5.992 6.970 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -0.450 6.177 6.480 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -1.456 7.944 4.775 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -2.805 7.958 5.893 1.00 0.00 H new ATOM 0 HD2 ARG A 91 0.085 8.378 6.749 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -1.001 9.692 6.341 1.00 0.00 H new ATOM 0 HE ARG A 91 -1.033 8.066 8.784 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -2.853 10.209 6.649 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -3.980 10.704 7.916 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -2.486 8.704 10.406 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -3.773 9.855 10.035 1.00 0.00 H new ATOM 631 N ASN A 92 0.202 4.061 4.219 1.00 0.00 N ATOM 632 CA ASN A 92 1.146 2.949 4.226 1.00 0.00 C ATOM 633 C ASN A 92 2.574 3.447 4.027 1.00 0.00 C ATOM 634 O ASN A 92 2.814 4.385 3.268 1.00 0.00 O ATOM 635 CB ASN A 92 0.788 1.942 3.131 1.00 0.00 C ATOM 636 CG ASN A 92 -0.697 1.639 3.086 1.00 0.00 C ATOM 637 OD1 ASN A 92 -1.229 0.954 3.960 1.00 0.00 O ATOM 638 ND2 ASN A 92 -1.375 2.151 2.065 1.00 0.00 N ATOM 0 H ASN A 92 0.387 4.767 3.506 1.00 0.00 H new ATOM 0 HA ASN A 92 1.083 2.458 5.197 1.00 0.00 H new ATOM 0 HB2 ASN A 92 1.106 2.333 2.164 1.00 0.00 H new ATOM 0 HB3 ASN A 92 1.340 1.017 3.298 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -2.378 1.982 1.983 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -0.893 2.713 1.363 1.00 0.00 H new ATOM 645 N GLN A 93 3.517 2.811 4.715 1.00 0.00 N ATOM 646 CA GLN A 93 4.922 3.190 4.614 1.00 0.00 C ATOM 647 C GLN A 93 5.582 2.519 3.414 1.00 0.00 C ATOM 648 O GLN A 93 5.187 1.427 3.005 1.00 0.00 O ATOM 649 CB GLN A 93 5.667 2.814 5.896 1.00 0.00 C ATOM 650 CG GLN A 93 5.063 3.424 7.151 1.00 0.00 C ATOM 651 CD GLN A 93 5.725 2.924 8.420 1.00 0.00 C ATOM 652 OE1 GLN A 93 5.093 2.264 9.245 1.00 0.00 O ATOM 653 NE2 GLN A 93 7.006 3.235 8.582 1.00 0.00 N ATOM 0 H GLN A 93 3.334 2.032 5.348 1.00 0.00 H new ATOM 0 HA GLN A 93 4.972 4.270 4.476 1.00 0.00 H new ATOM 0 HB2 GLN A 93 5.675 1.729 5.997 1.00 0.00 H new ATOM 0 HB3 GLN A 93 6.706 3.134 5.810 1.00 0.00 H new ATOM 0 HG2 GLN A 93 5.153 4.509 7.102 1.00 0.00 H new ATOM 0 HG3 GLN A 93 3.998 3.194 7.186 1.00 0.00 H new ATOM 0 HE21 GLN A 93 7.491 3.784 7.873 1.00 0.00 H new ATOM 0 HE22 GLN A 93 7.505 2.925 9.416 1.00 0.00 H new ATOM 662 N PHE A 94 6.589 3.180 2.852 1.00 0.00 N ATOM 663 CA PHE A 94 7.303 2.648 1.697 1.00 0.00 C ATOM 664 C PHE A 94 7.774 1.220 1.959 1.00 0.00 C ATOM 665 O PHE A 94 8.116 0.848 3.082 1.00 0.00 O ATOM 666 CB PHE A 94 8.501 3.537 1.358 1.00 0.00 C ATOM 667 CG PHE A 94 8.173 4.640 0.392 1.00 0.00 C ATOM 668 CD1 PHE A 94 7.194 5.574 0.692 1.00 0.00 C ATOM 669 CD2 PHE A 94 8.844 4.743 -0.816 1.00 0.00 C ATOM 670 CE1 PHE A 94 6.891 6.590 -0.194 1.00 0.00 C ATOM 671 CE2 PHE A 94 8.545 5.757 -1.706 1.00 0.00 C ATOM 672 CZ PHE A 94 7.567 6.681 -1.395 1.00 0.00 C ATOM 0 H PHE A 94 6.929 4.085 3.178 1.00 0.00 H new ATOM 0 HA PHE A 94 6.616 2.636 0.851 1.00 0.00 H new ATOM 0 HB2 PHE A 94 8.891 3.974 2.277 1.00 0.00 H new ATOM 0 HB3 PHE A 94 9.294 2.919 0.937 1.00 0.00 H new ATOM 0 HD1 PHE A 94 6.662 5.507 1.629 1.00 0.00 H new ATOM 0 HD2 PHE A 94 9.609 4.023 -1.065 1.00 0.00 H new ATOM 0 HE1 PHE A 94 6.127 7.312 0.052 1.00 0.00 H new ATOM 0 HE2 PHE A 94 9.076 5.827 -2.644 1.00 0.00 H new ATOM 0 HZ PHE A 94 7.331 7.474 -2.090 1.00 0.00 H new ATOM 682 N PRO A 95 7.791 0.399 0.898 1.00 0.00 N ATOM 683 CA PRO A 95 8.217 -1.000 0.987 1.00 0.00 C ATOM 684 C PRO A 95 9.715 -1.135 1.240 1.00 0.00 C ATOM 685 O PRO A 95 10.488 -0.196 1.049 1.00 0.00 O ATOM 686 CB PRO A 95 7.853 -1.570 -0.386 1.00 0.00 C ATOM 687 CG PRO A 95 7.858 -0.392 -1.298 1.00 0.00 C ATOM 688 CD PRO A 95 7.397 0.775 -0.470 1.00 0.00 C ATOM 0 HA PRO A 95 7.741 -1.519 1.819 1.00 0.00 H new ATOM 0 HB2 PRO A 95 8.574 -2.322 -0.706 1.00 0.00 H new ATOM 0 HB3 PRO A 95 6.876 -2.053 -0.368 1.00 0.00 H new ATOM 0 HG2 PRO A 95 8.855 -0.215 -1.701 1.00 0.00 H new ATOM 0 HG3 PRO A 95 7.195 -0.554 -2.148 1.00 0.00 H new ATOM 0 HD2 PRO A 95 7.873 1.704 -0.784 1.00 0.00 H new ATOM 0 HD3 PRO A 95 6.320 0.925 -0.551 1.00 0.00 H new ATOM 696 N PRO A 96 10.137 -2.330 1.679 1.00 0.00 N ATOM 697 CA PRO A 96 11.546 -2.616 1.966 1.00 0.00 C ATOM 698 C PRO A 96 12.395 -2.672 0.701 1.00 0.00 C ATOM 699 O PRO A 96 13.469 -2.073 0.636 1.00 0.00 O ATOM 700 CB PRO A 96 11.499 -3.990 2.639 1.00 0.00 C ATOM 701 CG PRO A 96 10.248 -4.619 2.129 1.00 0.00 C ATOM 702 CD PRO A 96 9.271 -3.495 1.929 1.00 0.00 C ATOM 0 HA PRO A 96 12.002 -1.840 2.581 1.00 0.00 H new ATOM 0 HB2 PRO A 96 12.375 -4.586 2.383 1.00 0.00 H new ATOM 0 HB3 PRO A 96 11.482 -3.899 3.725 1.00 0.00 H new ATOM 0 HG2 PRO A 96 10.431 -5.148 1.194 1.00 0.00 H new ATOM 0 HG3 PRO A 96 9.861 -5.350 2.839 1.00 0.00 H new ATOM 0 HD2 PRO A 96 8.604 -3.687 1.089 1.00 0.00 H new ATOM 0 HD3 PRO A 96 8.643 -3.348 2.808 1.00 0.00 H new ATOM 710 N SER A 97 11.908 -3.395 -0.302 1.00 0.00 N ATOM 711 CA SER A 97 12.625 -3.531 -1.565 1.00 0.00 C ATOM 712 C SER A 97 11.874 -2.831 -2.694 1.00 0.00 C ATOM 713 O SER A 97 11.191 -3.473 -3.492 1.00 0.00 O ATOM 714 CB SER A 97 12.821 -5.009 -1.907 1.00 0.00 C ATOM 715 OG SER A 97 13.795 -5.602 -1.066 1.00 0.00 O ATOM 0 H SER A 97 11.020 -3.896 -0.265 1.00 0.00 H new ATOM 0 HA SER A 97 13.601 -3.058 -1.454 1.00 0.00 H new ATOM 0 HB2 SER A 97 11.874 -5.539 -1.802 1.00 0.00 H new ATOM 0 HB3 SER A 97 13.127 -5.107 -2.949 1.00 0.00 H new ATOM 0 HG SER A 97 13.901 -6.547 -1.303 1.00 0.00 H new ATOM 721 N TYR A 98 12.006 -1.511 -2.754 1.00 0.00 N ATOM 722 CA TYR A 98 11.339 -0.722 -3.783 1.00 0.00 C ATOM 723 C TYR A 98 12.151 -0.714 -5.075 1.00 0.00 C ATOM 724 O TYR A 98 12.246 0.307 -5.755 1.00 0.00 O ATOM 725 CB TYR A 98 11.122 0.712 -3.295 1.00 0.00 C ATOM 726 CG TYR A 98 12.394 1.400 -2.852 1.00 0.00 C ATOM 727 CD1 TYR A 98 13.167 2.122 -3.753 1.00 0.00 C ATOM 728 CD2 TYR A 98 12.821 1.329 -1.532 1.00 0.00 C ATOM 729 CE1 TYR A 98 14.329 2.751 -3.352 1.00 0.00 C ATOM 730 CE2 TYR A 98 13.982 1.956 -1.122 1.00 0.00 C ATOM 731 CZ TYR A 98 14.733 2.666 -2.036 1.00 0.00 C ATOM 732 OH TYR A 98 15.889 3.292 -1.633 1.00 0.00 O ATOM 0 H TYR A 98 12.569 -0.964 -2.102 1.00 0.00 H new ATOM 0 HA TYR A 98 10.371 -1.180 -3.986 1.00 0.00 H new ATOM 0 HB2 TYR A 98 10.664 1.294 -4.095 1.00 0.00 H new ATOM 0 HB3 TYR A 98 10.416 0.701 -2.464 1.00 0.00 H new ATOM 0 HD1 TYR A 98 12.854 2.192 -4.784 1.00 0.00 H new ATOM 0 HD2 TYR A 98 12.235 0.774 -0.814 1.00 0.00 H new ATOM 0 HE1 TYR A 98 14.919 3.307 -4.066 1.00 0.00 H new ATOM 0 HE2 TYR A 98 14.300 1.891 -0.092 1.00 0.00 H new ATOM 0 HH TYR A 98 16.030 3.135 -0.676 1.00 0.00 H new