USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=14 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= 1.26 K(o=0.72,f=-5.6!) USER MOD Set 1.2: A 74 CYS SG : rot 68:sc= 0.285 USER MOD Set 1.3: A 86 ASN : amide:sc= -0.823 K(o=0.72,f=-0.29!) USER MOD Set 2.1: A 61 CYS SG : rot 135:sc= 0.447 USER MOD Set 2.2: A 66 CYS SG : rot -133:sc= 0.168 USER MOD Set 2.3: A 85 CYS SG : rot -168:sc= 0.452 USER MOD Set 2.4: A 88 CYS SG : rot -135:sc= -1.88 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= -0.936 USER MOD Single : A 75 GLN : amide:sc= -0.0155 K(o=-0.015,f=-1.3) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 152:sc= -0.49 (180deg=-1.84!) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= 0.332 X(o=0.33,f=-0.11) USER MOD Single : A 92 ASN :FLIP amide:sc= -0.959 F(o=-1.7,f=-0.96) USER MOD Single : A 93 GLN : amide:sc= -0.205 K(o=-0.21,f=-2.3!) 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 4.108 -2.424 -5.773 1.00 0.00 N ATOM 96 CA VAL A 59 3.575 -1.976 -4.492 1.00 0.00 C ATOM 97 C VAL A 59 2.062 -2.155 -4.433 1.00 0.00 C ATOM 98 O VAL A 59 1.304 -1.250 -4.786 1.00 0.00 O ATOM 99 CB VAL A 59 3.916 -0.498 -4.227 1.00 0.00 C ATOM 100 CG1 VAL A 59 3.300 -0.033 -2.917 1.00 0.00 C ATOM 101 CG2 VAL A 59 5.423 -0.292 -4.220 1.00 0.00 C ATOM 0 HA VAL A 59 4.042 -2.592 -3.723 1.00 0.00 H new ATOM 0 HB VAL A 59 3.494 0.103 -5.032 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.552 1.014 -2.748 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.217 -0.142 -2.966 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.689 -0.637 -2.097 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.646 0.758 -4.031 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.870 -0.904 -3.437 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.834 -0.582 -5.187 1.00 0.00 H new ATOM 111 N LEU A 60 1.627 -3.328 -3.985 1.00 0.00 N ATOM 112 CA LEU A 60 0.203 -3.626 -3.879 1.00 0.00 C ATOM 113 C LEU A 60 -0.348 -3.179 -2.529 1.00 0.00 C ATOM 114 O LEU A 60 0.073 -3.670 -1.481 1.00 0.00 O ATOM 115 CB LEU A 60 -0.039 -5.125 -4.071 1.00 0.00 C ATOM 116 CG LEU A 60 0.421 -5.714 -5.405 1.00 0.00 C ATOM 117 CD1 LEU A 60 0.242 -7.224 -5.411 1.00 0.00 C ATOM 118 CD2 LEU A 60 -0.343 -5.080 -6.559 1.00 0.00 C ATOM 0 H LEU A 60 2.240 -4.088 -3.689 1.00 0.00 H new ATOM 0 HA LEU A 60 -0.318 -3.076 -4.663 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.466 -5.660 -3.267 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -1.106 -5.317 -3.960 1.00 0.00 H new ATOM 0 HG LEU A 60 1.481 -5.494 -5.532 1.00 0.00 H new ATOM 0 HD11 LEU A 60 0.574 -7.626 -6.368 1.00 0.00 H new ATOM 0 HD12 LEU A 60 0.833 -7.664 -4.608 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -0.810 -7.466 -5.262 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -0.003 -5.511 -7.501 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.409 -5.270 -6.437 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.164 -4.005 -6.566 1.00 0.00 H new ATOM 130 N CYS A 61 -1.294 -2.246 -2.562 1.00 0.00 N ATOM 131 CA CYS A 61 -1.905 -1.733 -1.342 1.00 0.00 C ATOM 132 C CYS A 61 -2.089 -2.848 -0.316 1.00 0.00 C ATOM 133 O CYS A 61 -2.272 -4.011 -0.674 1.00 0.00 O ATOM 134 CB CYS A 61 -3.255 -1.086 -1.656 1.00 0.00 C ATOM 135 SG CYS A 61 -3.731 0.240 -0.502 1.00 0.00 S ATOM 0 H CYS A 61 -1.654 -1.830 -3.421 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.239 -0.981 -0.920 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.224 -0.679 -2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -4.026 -1.856 -1.645 1.00 0.00 H new ATOM 0 HG CYS A 61 -4.178 1.260 -1.173 1.00 0.00 H new ATOM 140 N SER A 62 -2.040 -2.482 0.961 1.00 0.00 N ATOM 141 CA SER A 62 -2.198 -3.451 2.040 1.00 0.00 C ATOM 142 C SER A 62 -3.617 -4.010 2.065 1.00 0.00 C ATOM 143 O SER A 62 -3.818 -5.224 2.027 1.00 0.00 O ATOM 144 CB SER A 62 -1.868 -2.804 3.387 1.00 0.00 C ATOM 145 OG SER A 62 -1.465 -3.777 4.335 1.00 0.00 O ATOM 0 H SER A 62 -1.892 -1.522 1.274 1.00 0.00 H new ATOM 0 HA SER A 62 -1.506 -4.274 1.861 1.00 0.00 H new ATOM 0 HB2 SER A 62 -1.074 -2.069 3.256 1.00 0.00 H new ATOM 0 HB3 SER A 62 -2.741 -2.268 3.760 1.00 0.00 H new ATOM 0 HG SER A 62 -1.258 -3.338 5.186 1.00 0.00 H new ATOM 151 N ARG A 63 -4.598 -3.115 2.128 1.00 0.00 N ATOM 152 CA ARG A 63 -5.998 -3.518 2.159 1.00 0.00 C ATOM 153 C ARG A 63 -6.278 -4.594 1.114 1.00 0.00 C ATOM 154 O ARG A 63 -6.280 -4.323 -0.087 1.00 0.00 O ATOM 155 CB ARG A 63 -6.904 -2.309 1.918 1.00 0.00 C ATOM 156 CG ARG A 63 -8.246 -2.402 2.625 1.00 0.00 C ATOM 157 CD ARG A 63 -9.035 -1.108 2.497 1.00 0.00 C ATOM 158 NE ARG A 63 -10.474 -1.333 2.594 1.00 0.00 N ATOM 159 CZ ARG A 63 -11.118 -1.487 3.745 1.00 0.00 C ATOM 160 NH1 ARG A 63 -10.453 -1.439 4.892 1.00 0.00 N ATOM 161 NH2 ARG A 63 -12.430 -1.687 3.752 1.00 0.00 N ATOM 0 H ARG A 63 -4.448 -2.106 2.159 1.00 0.00 H new ATOM 0 HA ARG A 63 -6.209 -3.931 3.145 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -6.389 -1.408 2.251 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -7.074 -2.201 0.847 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -8.824 -3.225 2.204 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -8.088 -2.630 3.679 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -8.723 -0.414 3.278 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -8.805 -0.636 1.542 1.00 0.00 H new ATOM 0 HE ARG A 63 -11.015 -1.374 1.730 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -9.445 -1.284 4.891 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -10.950 -1.558 5.775 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -12.945 -1.723 2.872 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -12.923 -1.805 4.637 1.00 0.00 H new ATOM 175 N THR A 64 -6.514 -5.817 1.579 1.00 0.00 N ATOM 176 CA THR A 64 -6.794 -6.934 0.686 1.00 0.00 C ATOM 177 C THR A 64 -7.907 -6.587 -0.296 1.00 0.00 C ATOM 178 O THR A 64 -7.873 -6.992 -1.459 1.00 0.00 O ATOM 179 CB THR A 64 -7.193 -8.196 1.473 1.00 0.00 C ATOM 180 OG1 THR A 64 -8.423 -7.970 2.171 1.00 0.00 O ATOM 181 CG2 THR A 64 -6.106 -8.583 2.463 1.00 0.00 C ATOM 0 H THR A 64 -6.517 -6.059 2.570 1.00 0.00 H new ATOM 0 HA THR A 64 -5.876 -7.135 0.134 1.00 0.00 H new ATOM 0 HB THR A 64 -7.323 -9.013 0.764 1.00 0.00 H new ATOM 0 HG1 THR A 64 -8.671 -8.778 2.668 1.00 0.00 H new ATOM 0 HG21 THR A 64 -6.411 -9.477 3.007 1.00 0.00 H new ATOM 0 HG22 THR A 64 -5.179 -8.783 1.926 1.00 0.00 H new ATOM 0 HG23 THR A 64 -5.948 -7.766 3.167 1.00 0.00 H new ATOM 189 N THR A 65 -8.895 -5.835 0.178 1.00 0.00 N ATOM 190 CA THR A 65 -10.020 -5.434 -0.658 1.00 0.00 C ATOM 191 C THR A 65 -9.600 -4.380 -1.676 1.00 0.00 C ATOM 192 O THR A 65 -10.188 -4.272 -2.752 1.00 0.00 O ATOM 193 CB THR A 65 -11.180 -4.880 0.189 1.00 0.00 C ATOM 194 OG1 THR A 65 -10.671 -4.020 1.215 1.00 0.00 O ATOM 195 CG2 THR A 65 -11.979 -6.011 0.819 1.00 0.00 C ATOM 0 H THR A 65 -8.939 -5.491 1.137 1.00 0.00 H new ATOM 0 HA THR A 65 -10.358 -6.328 -1.183 1.00 0.00 H new ATOM 0 HB THR A 65 -11.840 -4.312 -0.467 1.00 0.00 H new ATOM 0 HG1 THR A 65 -11.415 -3.671 1.748 1.00 0.00 H new ATOM 0 HG21 THR A 65 -12.793 -5.595 1.413 1.00 0.00 H new ATOM 0 HG22 THR A 65 -12.390 -6.647 0.035 1.00 0.00 H new ATOM 0 HG23 THR A 65 -11.327 -6.603 1.462 1.00 0.00 H new ATOM 203 N CYS A 66 -8.578 -3.604 -1.330 1.00 0.00 N ATOM 204 CA CYS A 66 -8.078 -2.557 -2.213 1.00 0.00 C ATOM 205 C CYS A 66 -7.118 -3.134 -3.250 1.00 0.00 C ATOM 206 O CYS A 66 -7.397 -3.112 -4.449 1.00 0.00 O ATOM 207 CB CYS A 66 -7.375 -1.468 -1.401 1.00 0.00 C ATOM 208 SG CYS A 66 -6.971 0.028 -2.358 1.00 0.00 S ATOM 0 H CYS A 66 -8.080 -3.681 -0.443 1.00 0.00 H new ATOM 0 HA CYS A 66 -8.929 -2.119 -2.735 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -8.011 -1.188 -0.561 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -6.456 -1.878 -0.982 1.00 0.00 H new ATOM 0 HG CYS A 66 -5.743 0.380 -2.115 1.00 0.00 H new ATOM 213 N ARG A 67 -5.987 -3.649 -2.779 1.00 0.00 N ATOM 214 CA ARG A 67 -4.986 -4.230 -3.665 1.00 0.00 C ATOM 215 C ARG A 67 -4.826 -3.391 -4.930 1.00 0.00 C ATOM 216 O ARG A 67 -4.674 -3.928 -6.027 1.00 0.00 O ATOM 217 CB ARG A 67 -5.372 -5.663 -4.036 1.00 0.00 C ATOM 218 CG ARG A 67 -5.419 -6.608 -2.847 1.00 0.00 C ATOM 219 CD ARG A 67 -4.047 -7.190 -2.543 1.00 0.00 C ATOM 220 NE ARG A 67 -3.593 -8.099 -3.591 1.00 0.00 N ATOM 221 CZ ARG A 67 -2.655 -9.021 -3.409 1.00 0.00 C ATOM 222 NH1 ARG A 67 -2.074 -9.156 -2.225 1.00 0.00 N ATOM 223 NH2 ARG A 67 -2.296 -9.812 -4.412 1.00 0.00 N ATOM 0 H ARG A 67 -5.741 -3.676 -1.789 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.033 -4.243 -3.136 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -6.348 -5.653 -4.521 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.658 -6.045 -4.765 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.791 -6.075 -1.972 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -6.121 -7.416 -3.051 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.327 -6.380 -2.429 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -4.082 -7.722 -1.592 1.00 0.00 H new ATOM 0 HE ARG A 67 -4.020 -8.022 -4.514 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -2.347 -8.551 -1.451 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -1.354 -9.865 -2.088 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -2.741 -9.712 -5.325 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.575 -10.520 -4.271 1.00 0.00 H new ATOM 237 N ALA A 68 -4.862 -2.073 -4.768 1.00 0.00 N ATOM 238 CA ALA A 68 -4.720 -1.160 -5.895 1.00 0.00 C ATOM 239 C ALA A 68 -3.250 -0.894 -6.204 1.00 0.00 C ATOM 240 O ALA A 68 -2.425 -0.787 -5.298 1.00 0.00 O ATOM 241 CB ALA A 68 -5.447 0.146 -5.612 1.00 0.00 C ATOM 0 H ALA A 68 -4.988 -1.613 -3.866 1.00 0.00 H new ATOM 0 HA ALA A 68 -5.169 -1.630 -6.770 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -5.332 0.818 -6.462 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -6.506 -0.055 -5.449 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.025 0.612 -4.722 1.00 0.00 H new ATOM 247 N VAL A 69 -2.930 -0.789 -7.490 1.00 0.00 N ATOM 248 CA VAL A 69 -1.560 -0.535 -7.919 1.00 0.00 C ATOM 249 C VAL A 69 -1.189 0.932 -7.730 1.00 0.00 C ATOM 250 O VAL A 69 -2.021 1.822 -7.908 1.00 0.00 O ATOM 251 CB VAL A 69 -1.353 -0.920 -9.396 1.00 0.00 C ATOM 252 CG1 VAL A 69 0.021 -0.478 -9.876 1.00 0.00 C ATOM 253 CG2 VAL A 69 -1.537 -2.418 -9.586 1.00 0.00 C ATOM 0 H VAL A 69 -3.601 -0.876 -8.253 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.913 -1.154 -7.297 1.00 0.00 H new ATOM 0 HB VAL A 69 -2.103 -0.406 -9.996 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.149 -0.759 -10.921 1.00 0.00 H new ATOM 0 HG12 VAL A 69 0.110 0.604 -9.777 1.00 0.00 H new ATOM 0 HG13 VAL A 69 0.790 -0.962 -9.274 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -1.387 -2.673 -10.635 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -0.811 -2.954 -8.975 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -2.545 -2.702 -9.284 1.00 0.00 H new ATOM 263 N LEU A 70 0.067 1.177 -7.371 1.00 0.00 N ATOM 264 CA LEU A 70 0.550 2.537 -7.158 1.00 0.00 C ATOM 265 C LEU A 70 0.257 3.414 -8.371 1.00 0.00 C ATOM 266 O LEU A 70 0.507 3.020 -9.509 1.00 0.00 O ATOM 267 CB LEU A 70 2.053 2.526 -6.874 1.00 0.00 C ATOM 268 CG LEU A 70 2.602 3.738 -6.120 1.00 0.00 C ATOM 269 CD1 LEU A 70 2.370 3.587 -4.625 1.00 0.00 C ATOM 270 CD2 LEU A 70 4.083 3.923 -6.416 1.00 0.00 C ATOM 0 H LEU A 70 0.769 0.452 -7.221 1.00 0.00 H new ATOM 0 HA LEU A 70 0.026 2.952 -6.297 1.00 0.00 H new ATOM 0 HB2 LEU A 70 2.288 1.629 -6.300 1.00 0.00 H new ATOM 0 HB3 LEU A 70 2.581 2.444 -7.824 1.00 0.00 H new ATOM 0 HG LEU A 70 2.070 4.626 -6.461 1.00 0.00 H new ATOM 0 HD11 LEU A 70 2.767 4.459 -4.105 1.00 0.00 H new ATOM 0 HD12 LEU A 70 1.301 3.504 -4.429 1.00 0.00 H new ATOM 0 HD13 LEU A 70 2.875 2.690 -4.267 1.00 0.00 H new ATOM 0 HD21 LEU A 70 4.457 4.790 -5.871 1.00 0.00 H new ATOM 0 HD22 LEU A 70 4.630 3.034 -6.103 1.00 0.00 H new ATOM 0 HD23 LEU A 70 4.224 4.078 -7.486 1.00 0.00 H new ATOM 282 N ASN A 71 -0.273 4.607 -8.118 1.00 0.00 N ATOM 283 CA ASN A 71 -0.598 5.541 -9.189 1.00 0.00 C ATOM 284 C ASN A 71 -0.103 6.945 -8.855 1.00 0.00 C ATOM 285 O ASN A 71 0.112 7.295 -7.694 1.00 0.00 O ATOM 286 CB ASN A 71 -2.109 5.565 -9.431 1.00 0.00 C ATOM 287 CG ASN A 71 -2.903 5.482 -8.142 1.00 0.00 C ATOM 288 OD1 ASN A 71 -3.193 6.499 -7.512 1.00 0.00 O ATOM 289 ND2 ASN A 71 -3.258 4.266 -7.744 1.00 0.00 N ATOM 0 H ASN A 71 -0.486 4.949 -7.181 1.00 0.00 H new ATOM 0 HA ASN A 71 -0.096 5.204 -10.096 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -2.375 6.480 -9.960 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -2.384 4.732 -10.078 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -3.793 4.147 -6.884 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -2.995 3.451 -8.298 1.00 0.00 H new ATOM 296 N PRO A 72 0.082 7.770 -9.896 1.00 0.00 N ATOM 297 CA PRO A 72 0.553 9.150 -9.739 1.00 0.00 C ATOM 298 C PRO A 72 -0.493 10.048 -9.087 1.00 0.00 C ATOM 299 O PRO A 72 -0.274 11.248 -8.915 1.00 0.00 O ATOM 300 CB PRO A 72 0.822 9.599 -11.177 1.00 0.00 C ATOM 301 CG PRO A 72 -0.067 8.745 -12.013 1.00 0.00 C ATOM 302 CD PRO A 72 -0.154 7.420 -11.307 1.00 0.00 C ATOM 0 HA PRO A 72 1.426 9.212 -9.089 1.00 0.00 H new ATOM 0 HB2 PRO A 72 0.595 10.657 -11.311 1.00 0.00 H new ATOM 0 HB3 PRO A 72 1.870 9.462 -11.445 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -1.054 9.196 -12.119 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.339 8.626 -13.018 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.129 6.953 -11.448 1.00 0.00 H new ATOM 0 HD3 PRO A 72 0.593 6.717 -11.677 1.00 0.00 H new ATOM 310 N LEU A 73 -1.628 9.461 -8.726 1.00 0.00 N ATOM 311 CA LEU A 73 -2.708 10.209 -8.092 1.00 0.00 C ATOM 312 C LEU A 73 -2.556 10.205 -6.574 1.00 0.00 C ATOM 313 O LEU A 73 -2.714 11.237 -5.922 1.00 0.00 O ATOM 314 CB LEU A 73 -4.063 9.615 -8.481 1.00 0.00 C ATOM 315 CG LEU A 73 -4.543 9.912 -9.902 1.00 0.00 C ATOM 316 CD1 LEU A 73 -5.621 8.924 -10.320 1.00 0.00 C ATOM 317 CD2 LEU A 73 -5.058 11.341 -10.003 1.00 0.00 C ATOM 0 H LEU A 73 -1.825 8.469 -8.861 1.00 0.00 H new ATOM 0 HA LEU A 73 -2.656 11.240 -8.441 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -4.013 8.534 -8.355 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -4.813 9.983 -7.781 1.00 0.00 H new ATOM 0 HG LEU A 73 -3.697 9.803 -10.581 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -5.950 9.152 -11.334 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -5.219 7.911 -10.288 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -6.468 9.000 -9.638 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -5.395 11.535 -11.021 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -5.890 11.477 -9.313 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -4.257 12.035 -9.748 1.00 0.00 H new ATOM 329 N CYS A 74 -2.246 9.038 -6.019 1.00 0.00 N ATOM 330 CA CYS A 74 -2.071 8.900 -4.578 1.00 0.00 C ATOM 331 C CYS A 74 -1.124 9.969 -4.040 1.00 0.00 C ATOM 332 O CYS A 74 -0.342 10.552 -4.790 1.00 0.00 O ATOM 333 CB CYS A 74 -1.533 7.509 -4.240 1.00 0.00 C ATOM 334 SG CYS A 74 -2.719 6.172 -4.513 1.00 0.00 S ATOM 0 H CYS A 74 -2.111 8.175 -6.545 1.00 0.00 H new ATOM 0 HA CYS A 74 -3.044 9.031 -4.105 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -0.644 7.319 -4.841 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -1.221 7.496 -3.196 1.00 0.00 H new ATOM 0 HG CYS A 74 -2.946 6.047 -5.787 1.00 0.00 H new ATOM 340 N GLN A 75 -1.204 10.221 -2.738 1.00 0.00 N ATOM 341 CA GLN A 75 -0.356 11.222 -2.101 1.00 0.00 C ATOM 342 C GLN A 75 0.938 10.595 -1.593 1.00 0.00 C ATOM 343 O GLN A 75 0.972 10.006 -0.512 1.00 0.00 O ATOM 344 CB GLN A 75 -1.101 11.892 -0.945 1.00 0.00 C ATOM 345 CG GLN A 75 -2.181 12.860 -1.398 1.00 0.00 C ATOM 346 CD GLN A 75 -1.614 14.170 -1.909 1.00 0.00 C ATOM 347 OE1 GLN A 75 -0.405 14.399 -1.856 1.00 0.00 O ATOM 348 NE2 GLN A 75 -2.485 15.039 -2.407 1.00 0.00 N ATOM 0 H GLN A 75 -1.847 9.747 -2.104 1.00 0.00 H new ATOM 0 HA GLN A 75 -0.104 11.976 -2.847 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -1.554 11.122 -0.320 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -0.384 12.426 -0.322 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -2.774 12.394 -2.185 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.856 13.061 -0.566 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.478 14.808 -2.432 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -2.161 15.937 -2.765 1.00 0.00 H new ATOM 357 N VAL A 76 2.002 10.725 -2.379 1.00 0.00 N ATOM 358 CA VAL A 76 3.299 10.172 -2.008 1.00 0.00 C ATOM 359 C VAL A 76 4.074 11.137 -1.118 1.00 0.00 C ATOM 360 O VAL A 76 4.301 12.290 -1.486 1.00 0.00 O ATOM 361 CB VAL A 76 4.146 9.844 -3.252 1.00 0.00 C ATOM 362 CG1 VAL A 76 5.491 9.262 -2.844 1.00 0.00 C ATOM 363 CG2 VAL A 76 3.398 8.889 -4.169 1.00 0.00 C ATOM 0 H VAL A 76 1.991 11.209 -3.277 1.00 0.00 H new ATOM 0 HA VAL A 76 3.105 9.252 -1.457 1.00 0.00 H new ATOM 0 HB VAL A 76 4.329 10.768 -3.800 1.00 0.00 H new ATOM 0 HG11 VAL A 76 6.076 9.036 -3.736 1.00 0.00 H new ATOM 0 HG12 VAL A 76 6.029 9.985 -2.231 1.00 0.00 H new ATOM 0 HG13 VAL A 76 5.333 8.347 -2.273 1.00 0.00 H new ATOM 0 HG21 VAL A 76 4.011 8.668 -5.043 1.00 0.00 H new ATOM 0 HG22 VAL A 76 3.183 7.964 -3.634 1.00 0.00 H new ATOM 0 HG23 VAL A 76 2.463 9.349 -4.489 1.00 0.00 H new ATOM 373 N ASP A 77 4.479 10.659 0.053 1.00 0.00 N ATOM 374 CA ASP A 77 5.230 11.479 0.996 1.00 0.00 C ATOM 375 C ASP A 77 6.633 10.918 1.206 1.00 0.00 C ATOM 376 O ASP A 77 6.817 9.931 1.920 1.00 0.00 O ATOM 377 CB ASP A 77 4.494 11.561 2.334 1.00 0.00 C ATOM 378 CG ASP A 77 4.784 12.851 3.076 1.00 0.00 C ATOM 379 OD1 ASP A 77 5.912 13.371 2.944 1.00 0.00 O ATOM 380 OD2 ASP A 77 3.883 13.340 3.789 1.00 0.00 O ATOM 0 H ASP A 77 4.300 9.707 0.372 1.00 0.00 H new ATOM 0 HA ASP A 77 5.318 12.482 0.578 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.421 11.478 2.161 1.00 0.00 H new ATOM 0 HB3 ASP A 77 4.783 10.714 2.957 1.00 0.00 H new ATOM 385 N TYR A 78 7.618 11.551 0.580 1.00 0.00 N ATOM 386 CA TYR A 78 9.004 11.113 0.696 1.00 0.00 C ATOM 387 C TYR A 78 9.591 11.514 2.046 1.00 0.00 C ATOM 388 O TYR A 78 10.231 10.707 2.722 1.00 0.00 O ATOM 389 CB TYR A 78 9.845 11.706 -0.435 1.00 0.00 C ATOM 390 CG TYR A 78 9.349 11.339 -1.815 1.00 0.00 C ATOM 391 CD1 TYR A 78 9.663 10.111 -2.384 1.00 0.00 C ATOM 392 CD2 TYR A 78 8.565 12.220 -2.550 1.00 0.00 C ATOM 393 CE1 TYR A 78 9.212 9.771 -3.645 1.00 0.00 C ATOM 394 CE2 TYR A 78 8.109 11.888 -3.811 1.00 0.00 C ATOM 395 CZ TYR A 78 8.435 10.663 -4.355 1.00 0.00 C ATOM 396 OH TYR A 78 7.983 10.329 -5.610 1.00 0.00 O ATOM 0 H TYR A 78 7.483 12.370 -0.013 1.00 0.00 H new ATOM 0 HA TYR A 78 9.022 10.026 0.621 1.00 0.00 H new ATOM 0 HB2 TYR A 78 9.855 12.792 -0.338 1.00 0.00 H new ATOM 0 HB3 TYR A 78 10.875 11.367 -0.326 1.00 0.00 H new ATOM 0 HD1 TYR A 78 10.270 9.410 -1.831 1.00 0.00 H new ATOM 0 HD2 TYR A 78 8.308 13.180 -2.128 1.00 0.00 H new ATOM 0 HE1 TYR A 78 9.466 8.812 -4.072 1.00 0.00 H new ATOM 0 HE2 TYR A 78 7.500 12.584 -4.368 1.00 0.00 H new ATOM 0 HH TYR A 78 7.449 11.066 -5.972 1.00 0.00 H new ATOM 406 N ARG A 79 9.369 12.766 2.432 1.00 0.00 N ATOM 407 CA ARG A 79 9.876 13.276 3.700 1.00 0.00 C ATOM 408 C ARG A 79 9.277 12.506 4.874 1.00 0.00 C ATOM 409 O ARG A 79 9.979 12.156 5.822 1.00 0.00 O ATOM 410 CB ARG A 79 9.559 14.766 3.838 1.00 0.00 C ATOM 411 CG ARG A 79 10.474 15.662 3.020 1.00 0.00 C ATOM 412 CD ARG A 79 9.917 15.902 1.625 1.00 0.00 C ATOM 413 NE ARG A 79 10.810 16.726 0.814 1.00 0.00 N ATOM 414 CZ ARG A 79 10.753 16.784 -0.512 1.00 0.00 C ATOM 415 NH1 ARG A 79 9.851 16.071 -1.172 1.00 0.00 N ATOM 416 NH2 ARG A 79 11.599 17.558 -1.180 1.00 0.00 N ATOM 0 H ARG A 79 8.841 13.446 1.885 1.00 0.00 H new ATOM 0 HA ARG A 79 10.957 13.139 3.712 1.00 0.00 H new ATOM 0 HB2 ARG A 79 8.527 14.939 3.532 1.00 0.00 H new ATOM 0 HB3 ARG A 79 9.632 15.049 4.888 1.00 0.00 H new ATOM 0 HG2 ARG A 79 10.602 16.616 3.531 1.00 0.00 H new ATOM 0 HG3 ARG A 79 11.461 15.205 2.945 1.00 0.00 H new ATOM 0 HD2 ARG A 79 9.757 14.945 1.129 1.00 0.00 H new ATOM 0 HD3 ARG A 79 8.945 16.388 1.702 1.00 0.00 H new ATOM 0 HE ARG A 79 11.515 17.287 1.292 1.00 0.00 H new ATOM 0 HH11 ARG A 79 9.198 15.476 -0.662 1.00 0.00 H new ATOM 0 HH12 ARG A 79 9.810 16.118 -2.190 1.00 0.00 H new ATOM 0 HH21 ARG A 79 12.294 18.109 -0.675 1.00 0.00 H new ATOM 0 HH22 ARG A 79 11.555 17.602 -2.198 1.00 0.00 H new ATOM 430 N ALA A 80 7.975 12.248 4.803 1.00 0.00 N ATOM 431 CA ALA A 80 7.283 11.519 5.858 1.00 0.00 C ATOM 432 C ALA A 80 7.394 10.012 5.649 1.00 0.00 C ATOM 433 O ALA A 80 6.937 9.225 6.478 1.00 0.00 O ATOM 434 CB ALA A 80 5.821 11.939 5.917 1.00 0.00 C ATOM 0 H ALA A 80 7.379 12.533 4.026 1.00 0.00 H new ATOM 0 HA ALA A 80 7.760 11.763 6.807 1.00 0.00 H new ATOM 0 HB1 ALA A 80 5.316 11.387 6.709 1.00 0.00 H new ATOM 0 HB2 ALA A 80 5.757 13.008 6.122 1.00 0.00 H new ATOM 0 HB3 ALA A 80 5.342 11.724 4.962 1.00 0.00 H new ATOM 440 N LYS A 81 8.003 9.618 4.536 1.00 0.00 N ATOM 441 CA LYS A 81 8.176 8.205 4.218 1.00 0.00 C ATOM 442 C LYS A 81 6.854 7.455 4.339 1.00 0.00 C ATOM 443 O LYS A 81 6.783 6.398 4.969 1.00 0.00 O ATOM 444 CB LYS A 81 9.219 7.576 5.144 1.00 0.00 C ATOM 445 CG LYS A 81 10.652 7.836 4.713 1.00 0.00 C ATOM 446 CD LYS A 81 11.646 7.229 5.688 1.00 0.00 C ATOM 447 CE LYS A 81 11.992 8.198 6.808 1.00 0.00 C ATOM 448 NZ LYS A 81 10.899 8.296 7.814 1.00 0.00 N ATOM 0 H LYS A 81 8.385 10.257 3.839 1.00 0.00 H new ATOM 0 HA LYS A 81 8.523 8.130 3.187 1.00 0.00 H new ATOM 0 HB2 LYS A 81 9.076 7.962 6.153 1.00 0.00 H new ATOM 0 HB3 LYS A 81 9.051 6.500 5.188 1.00 0.00 H new ATOM 0 HG2 LYS A 81 10.815 7.419 3.719 1.00 0.00 H new ATOM 0 HG3 LYS A 81 10.822 8.910 4.640 1.00 0.00 H new ATOM 0 HD2 LYS A 81 11.230 6.315 6.112 1.00 0.00 H new ATOM 0 HD3 LYS A 81 12.554 6.948 5.155 1.00 0.00 H new ATOM 0 HE2 LYS A 81 12.909 7.873 7.299 1.00 0.00 H new ATOM 0 HE3 LYS A 81 12.188 9.184 6.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 11.301 8.546 8.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 10.222 9.029 7.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 10.409 7.381 7.885 1.00 0.00 H new ATOM 462 N LEU A 82 5.808 8.005 3.732 1.00 0.00 N ATOM 463 CA LEU A 82 4.488 7.387 3.771 1.00 0.00 C ATOM 464 C LEU A 82 3.672 7.766 2.538 1.00 0.00 C ATOM 465 O LEU A 82 3.809 8.867 2.006 1.00 0.00 O ATOM 466 CB LEU A 82 3.743 7.808 5.039 1.00 0.00 C ATOM 467 CG LEU A 82 4.003 6.959 6.283 1.00 0.00 C ATOM 468 CD1 LEU A 82 3.760 7.772 7.545 1.00 0.00 C ATOM 469 CD2 LEU A 82 3.129 5.713 6.272 1.00 0.00 C ATOM 0 H LEU A 82 5.849 8.878 3.207 1.00 0.00 H new ATOM 0 HA LEU A 82 4.621 6.305 3.777 1.00 0.00 H new ATOM 0 HB2 LEU A 82 4.008 8.840 5.266 1.00 0.00 H new ATOM 0 HB3 LEU A 82 2.673 7.792 4.830 1.00 0.00 H new ATOM 0 HG LEU A 82 5.047 6.646 6.273 1.00 0.00 H new ATOM 0 HD11 LEU A 82 3.950 7.151 8.420 1.00 0.00 H new ATOM 0 HD12 LEU A 82 4.429 8.632 7.558 1.00 0.00 H new ATOM 0 HD13 LEU A 82 2.726 8.117 7.562 1.00 0.00 H new ATOM 0 HD21 LEU A 82 3.328 5.121 7.165 1.00 0.00 H new ATOM 0 HD22 LEU A 82 2.079 6.005 6.257 1.00 0.00 H new ATOM 0 HD23 LEU A 82 3.353 5.119 5.386 1.00 0.00 H new ATOM 481 N TRP A 83 2.823 6.848 2.092 1.00 0.00 N ATOM 482 CA TRP A 83 1.984 7.087 0.923 1.00 0.00 C ATOM 483 C TRP A 83 0.522 6.782 1.232 1.00 0.00 C ATOM 484 O TRP A 83 0.191 5.696 1.707 1.00 0.00 O ATOM 485 CB TRP A 83 2.458 6.233 -0.254 1.00 0.00 C ATOM 486 CG TRP A 83 2.334 4.760 -0.008 1.00 0.00 C ATOM 487 CD1 TRP A 83 3.266 3.943 0.566 1.00 0.00 C ATOM 488 CD2 TRP A 83 1.213 3.929 -0.329 1.00 0.00 C ATOM 489 NE1 TRP A 83 2.793 2.655 0.620 1.00 0.00 N ATOM 490 CE2 TRP A 83 1.535 2.619 0.078 1.00 0.00 C ATOM 491 CE3 TRP A 83 -0.032 4.163 -0.920 1.00 0.00 C ATOM 492 CZ2 TRP A 83 0.658 1.551 -0.088 1.00 0.00 C ATOM 493 CZ3 TRP A 83 -0.901 3.102 -1.084 1.00 0.00 C ATOM 494 CH2 TRP A 83 -0.554 1.810 -0.669 1.00 0.00 C ATOM 0 H TRP A 83 2.697 5.931 2.522 1.00 0.00 H new ATOM 0 HA TRP A 83 2.068 8.140 0.655 1.00 0.00 H new ATOM 0 HB2 TRP A 83 1.880 6.496 -1.140 1.00 0.00 H new ATOM 0 HB3 TRP A 83 3.499 6.471 -0.470 1.00 0.00 H new ATOM 0 HD1 TRP A 83 4.233 4.263 0.925 1.00 0.00 H new ATOM 0 HE1 TRP A 83 3.297 1.854 1.002 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -0.309 5.156 -1.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 0.924 0.554 0.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -1.865 3.272 -1.540 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -1.257 1.002 -0.810 1.00 0.00 H new ATOM 505 N ALA A 84 -0.349 7.748 0.959 1.00 0.00 N ATOM 506 CA ALA A 84 -1.776 7.582 1.205 1.00 0.00 C ATOM 507 C ALA A 84 -2.513 7.195 -0.073 1.00 0.00 C ATOM 508 O ALA A 84 -2.363 7.844 -1.108 1.00 0.00 O ATOM 509 CB ALA A 84 -2.364 8.858 1.790 1.00 0.00 C ATOM 0 H ALA A 84 -0.091 8.654 0.567 1.00 0.00 H new ATOM 0 HA ALA A 84 -1.903 6.774 1.925 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -3.430 8.719 1.968 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -1.866 9.090 2.731 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -2.218 9.680 1.090 1.00 0.00 H new ATOM 515 N CYS A 85 -3.308 6.133 0.007 1.00 0.00 N ATOM 516 CA CYS A 85 -4.067 5.658 -1.144 1.00 0.00 C ATOM 517 C CYS A 85 -5.136 6.671 -1.545 1.00 0.00 C ATOM 518 O CYS A 85 -5.622 7.438 -0.715 1.00 0.00 O ATOM 519 CB CYS A 85 -4.719 4.310 -0.830 1.00 0.00 C ATOM 520 SG CYS A 85 -5.148 3.330 -2.305 1.00 0.00 S ATOM 0 H CYS A 85 -3.443 5.585 0.857 1.00 0.00 H new ATOM 0 HA CYS A 85 -3.376 5.535 -1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -4.042 3.728 -0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -5.623 4.483 -0.246 1.00 0.00 H new ATOM 0 HG CYS A 85 -5.908 2.334 -1.958 1.00 0.00 H new ATOM 525 N ASN A 86 -5.497 6.666 -2.824 1.00 0.00 N ATOM 526 CA ASN A 86 -6.508 7.583 -3.337 1.00 0.00 C ATOM 527 C ASN A 86 -7.895 6.950 -3.282 1.00 0.00 C ATOM 528 O ASN A 86 -8.910 7.645 -3.344 1.00 0.00 O ATOM 529 CB ASN A 86 -6.177 7.989 -4.774 1.00 0.00 C ATOM 530 CG ASN A 86 -6.639 6.959 -5.787 1.00 0.00 C ATOM 531 OD1 ASN A 86 -7.837 6.794 -6.018 1.00 0.00 O ATOM 532 ND2 ASN A 86 -5.688 6.260 -6.396 1.00 0.00 N ATOM 0 H ASN A 86 -5.104 6.037 -3.524 1.00 0.00 H new ATOM 0 HA ASN A 86 -6.509 8.472 -2.707 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -6.646 8.948 -4.995 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -5.101 8.131 -4.870 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -5.938 5.552 -7.087 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -4.707 6.431 -6.173 1.00 0.00 H new ATOM 539 N PHE A 87 -7.932 5.627 -3.165 1.00 0.00 N ATOM 540 CA PHE A 87 -9.194 4.900 -3.102 1.00 0.00 C ATOM 541 C PHE A 87 -9.556 4.561 -1.659 1.00 0.00 C ATOM 542 O PHE A 87 -10.437 5.183 -1.065 1.00 0.00 O ATOM 543 CB PHE A 87 -9.110 3.617 -3.933 1.00 0.00 C ATOM 544 CG PHE A 87 -9.034 3.865 -5.412 1.00 0.00 C ATOM 545 CD1 PHE A 87 -10.185 4.088 -6.150 1.00 0.00 C ATOM 546 CD2 PHE A 87 -7.812 3.876 -6.065 1.00 0.00 C ATOM 547 CE1 PHE A 87 -10.118 4.315 -7.512 1.00 0.00 C ATOM 548 CE2 PHE A 87 -7.739 4.103 -7.426 1.00 0.00 C ATOM 549 CZ PHE A 87 -8.893 4.324 -8.150 1.00 0.00 C ATOM 0 H PHE A 87 -7.102 5.036 -3.112 1.00 0.00 H new ATOM 0 HA PHE A 87 -9.974 5.541 -3.513 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -8.233 3.049 -3.622 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -9.982 2.998 -3.721 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -11.145 4.084 -5.656 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -6.906 3.705 -5.503 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -11.023 4.485 -8.077 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -6.780 4.107 -7.923 1.00 0.00 H new ATOM 0 HZ PHE A 87 -8.838 4.504 -9.214 1.00 0.00 H new ATOM 559 N CYS A 88 -8.869 3.571 -1.100 1.00 0.00 N ATOM 560 CA CYS A 88 -9.116 3.147 0.273 1.00 0.00 C ATOM 561 C CYS A 88 -8.726 4.244 1.259 1.00 0.00 C ATOM 562 O CYS A 88 -9.242 4.303 2.376 1.00 0.00 O ATOM 563 CB CYS A 88 -8.337 1.867 0.582 1.00 0.00 C ATOM 564 SG CYS A 88 -6.553 2.127 0.841 1.00 0.00 S ATOM 0 H CYS A 88 -8.136 3.047 -1.577 1.00 0.00 H new ATOM 0 HA CYS A 88 -10.183 2.949 0.380 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -8.759 1.404 1.474 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -8.475 1.163 -0.239 1.00 0.00 H new ATOM 0 HG CYS A 88 -5.884 1.216 0.198 1.00 0.00 H new ATOM 569 N TYR A 89 -7.812 5.112 0.839 1.00 0.00 N ATOM 570 CA TYR A 89 -7.351 6.206 1.686 1.00 0.00 C ATOM 571 C TYR A 89 -6.706 5.673 2.961 1.00 0.00 C ATOM 572 O TYR A 89 -7.059 6.085 4.066 1.00 0.00 O ATOM 573 CB TYR A 89 -8.516 7.132 2.038 1.00 0.00 C ATOM 574 CG TYR A 89 -8.715 8.258 1.049 1.00 0.00 C ATOM 575 CD1 TYR A 89 -7.757 9.253 0.897 1.00 0.00 C ATOM 576 CD2 TYR A 89 -9.861 8.328 0.267 1.00 0.00 C ATOM 577 CE1 TYR A 89 -7.934 10.284 -0.005 1.00 0.00 C ATOM 578 CE2 TYR A 89 -10.046 9.355 -0.639 1.00 0.00 C ATOM 579 CZ TYR A 89 -9.080 10.331 -0.771 1.00 0.00 C ATOM 580 OH TYR A 89 -9.262 11.356 -1.670 1.00 0.00 O ATOM 0 H TYR A 89 -7.376 5.079 -0.082 1.00 0.00 H new ATOM 0 HA TYR A 89 -6.602 6.771 1.131 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -9.432 6.544 2.095 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -8.346 7.555 3.028 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -6.858 9.220 1.495 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -10.620 7.567 0.369 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -7.179 11.049 -0.110 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -10.942 9.393 -1.241 1.00 0.00 H new ATOM 0 HH TYR A 89 -10.120 11.240 -2.129 1.00 0.00 H new ATOM 590 N GLN A 90 -5.758 4.756 2.799 1.00 0.00 N ATOM 591 CA GLN A 90 -5.063 4.166 3.937 1.00 0.00 C ATOM 592 C GLN A 90 -3.561 4.410 3.844 1.00 0.00 C ATOM 593 O GLN A 90 -2.964 4.265 2.777 1.00 0.00 O ATOM 594 CB GLN A 90 -5.344 2.664 4.011 1.00 0.00 C ATOM 595 CG GLN A 90 -4.478 1.932 5.023 1.00 0.00 C ATOM 596 CD GLN A 90 -4.871 2.234 6.455 1.00 0.00 C ATOM 597 OE1 GLN A 90 -6.040 2.127 6.826 1.00 0.00 O ATOM 598 NE2 GLN A 90 -3.894 2.613 7.270 1.00 0.00 N ATOM 0 H GLN A 90 -5.454 4.405 1.891 1.00 0.00 H new ATOM 0 HA GLN A 90 -5.435 4.643 4.844 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -6.393 2.511 4.265 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -5.187 2.225 3.026 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -4.551 0.858 4.849 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -3.435 2.209 4.871 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -2.939 2.688 6.920 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -4.099 2.829 8.246 1.00 0.00 H new ATOM 607 N ARG A 91 -2.956 4.782 4.968 1.00 0.00 N ATOM 608 CA ARG A 91 -1.523 5.048 5.012 1.00 0.00 C ATOM 609 C ARG A 91 -0.735 3.753 5.191 1.00 0.00 C ATOM 610 O ARG A 91 -1.066 2.926 6.039 1.00 0.00 O ATOM 611 CB ARG A 91 -1.198 6.017 6.150 1.00 0.00 C ATOM 612 CG ARG A 91 -1.449 7.474 5.799 1.00 0.00 C ATOM 613 CD ARG A 91 -1.527 8.342 7.045 1.00 0.00 C ATOM 614 NE ARG A 91 -0.215 8.843 7.446 1.00 0.00 N ATOM 615 CZ ARG A 91 -0.012 9.583 8.530 1.00 0.00 C ATOM 616 NH1 ARG A 91 -1.029 9.906 9.318 1.00 0.00 N ATOM 617 NH2 ARG A 91 1.212 10.002 8.829 1.00 0.00 N ATOM 0 H ARG A 91 -3.436 4.906 5.860 1.00 0.00 H new ATOM 0 HA ARG A 91 -1.233 5.501 4.064 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -1.797 5.754 7.022 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -0.152 5.895 6.432 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -0.650 7.836 5.151 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -2.379 7.559 5.236 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -2.195 9.183 6.860 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -1.960 7.765 7.862 1.00 0.00 H new ATOM 0 HE ARG A 91 0.589 8.612 6.862 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -1.971 9.586 9.092 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -0.869 10.474 10.150 1.00 0.00 H new ATOM 0 HH21 ARG A 91 1.997 9.756 8.226 1.00 0.00 H new ATOM 0 HH22 ARG A 91 1.367 10.570 9.662 1.00 0.00 H new ATOM 631 N ASN A 92 0.309 3.586 4.386 1.00 0.00 N ATOM 632 CA ASN A 92 1.143 2.392 4.455 1.00 0.00 C ATOM 633 C ASN A 92 2.618 2.748 4.294 1.00 0.00 C ATOM 634 O ASN A 92 3.006 3.396 3.322 1.00 0.00 O ATOM 635 CB ASN A 92 0.728 1.391 3.375 1.00 0.00 C ATOM 636 CG ASN A 92 -0.774 1.349 3.172 1.00 0.00 C ATOM 637 OD1 ASN A 92 -1.259 2.096 2.186 1.00 0.00 O flip ATOM 638 ND2 ASN A 92 -1.490 0.653 3.892 1.00 0.00 N flip ATOM 0 H ASN A 92 0.597 4.262 3.679 1.00 0.00 H new ATOM 0 HA ASN A 92 1.002 1.938 5.436 1.00 0.00 H new ATOM 0 HB2 ASN A 92 1.212 1.654 2.434 1.00 0.00 H new ATOM 0 HB3 ASN A 92 1.083 0.397 3.649 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -1.074 0.095 4.638 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -2.499 0.634 3.743 1.00 0.00 H new ATOM 645 N GLN A 93 3.433 2.320 5.252 1.00 0.00 N ATOM 646 CA GLN A 93 4.864 2.595 5.216 1.00 0.00 C ATOM 647 C GLN A 93 5.496 2.027 3.949 1.00 0.00 C ATOM 648 O GLN A 93 5.065 0.993 3.438 1.00 0.00 O ATOM 649 CB GLN A 93 5.550 2.005 6.450 1.00 0.00 C ATOM 650 CG GLN A 93 6.728 2.829 6.943 1.00 0.00 C ATOM 651 CD GLN A 93 7.792 1.983 7.613 1.00 0.00 C ATOM 652 OE1 GLN A 93 7.719 0.754 7.606 1.00 0.00 O ATOM 653 NE2 GLN A 93 8.789 2.638 8.197 1.00 0.00 N ATOM 0 H GLN A 93 3.127 1.782 6.062 1.00 0.00 H new ATOM 0 HA GLN A 93 5.000 3.676 5.215 1.00 0.00 H new ATOM 0 HB2 GLN A 93 4.819 1.915 7.253 1.00 0.00 H new ATOM 0 HB3 GLN A 93 5.894 0.997 6.217 1.00 0.00 H new ATOM 0 HG2 GLN A 93 7.170 3.363 6.102 1.00 0.00 H new ATOM 0 HG3 GLN A 93 6.371 3.581 7.646 1.00 0.00 H new ATOM 0 HE21 GLN A 93 8.809 3.658 8.178 1.00 0.00 H new ATOM 0 HE22 GLN A 93 9.534 2.121 8.664 1.00 0.00 H new ATOM 662 N PHE A 94 6.520 2.709 3.447 1.00 0.00 N ATOM 663 CA PHE A 94 7.210 2.273 2.239 1.00 0.00 C ATOM 664 C PHE A 94 7.837 0.896 2.437 1.00 0.00 C ATOM 665 O PHE A 94 8.317 0.555 3.519 1.00 0.00 O ATOM 666 CB PHE A 94 8.289 3.286 1.849 1.00 0.00 C ATOM 667 CG PHE A 94 7.758 4.459 1.076 1.00 0.00 C ATOM 668 CD1 PHE A 94 7.105 4.272 -0.132 1.00 0.00 C ATOM 669 CD2 PHE A 94 7.911 5.749 1.558 1.00 0.00 C ATOM 670 CE1 PHE A 94 6.616 5.351 -0.845 1.00 0.00 C ATOM 671 CE2 PHE A 94 7.424 6.832 0.849 1.00 0.00 C ATOM 672 CZ PHE A 94 6.775 6.632 -0.353 1.00 0.00 C ATOM 0 H PHE A 94 6.890 3.566 3.858 1.00 0.00 H new ATOM 0 HA PHE A 94 6.476 2.206 1.436 1.00 0.00 H new ATOM 0 HB2 PHE A 94 8.780 3.648 2.752 1.00 0.00 H new ATOM 0 HB3 PHE A 94 9.050 2.783 1.253 1.00 0.00 H new ATOM 0 HD1 PHE A 94 6.977 3.273 -0.521 1.00 0.00 H new ATOM 0 HD2 PHE A 94 8.417 5.911 2.499 1.00 0.00 H new ATOM 0 HE1 PHE A 94 6.110 5.192 -1.786 1.00 0.00 H new ATOM 0 HE2 PHE A 94 7.551 7.833 1.235 1.00 0.00 H new ATOM 0 HZ PHE A 94 6.392 7.476 -0.908 1.00 0.00 H new ATOM 682 N PRO A 95 7.833 0.085 1.369 1.00 0.00 N ATOM 683 CA PRO A 95 8.397 -1.268 1.400 1.00 0.00 C ATOM 684 C PRO A 95 9.918 -1.259 1.510 1.00 0.00 C ATOM 685 O PRO A 95 10.570 -0.227 1.351 1.00 0.00 O ATOM 686 CB PRO A 95 7.961 -1.864 0.060 1.00 0.00 C ATOM 687 CG PRO A 95 7.768 -0.688 -0.834 1.00 0.00 C ATOM 688 CD PRO A 95 7.277 0.426 0.049 1.00 0.00 C ATOM 0 HA PRO A 95 8.053 -1.834 2.266 1.00 0.00 H new ATOM 0 HB2 PRO A 95 8.717 -2.542 -0.336 1.00 0.00 H new ATOM 0 HB3 PRO A 95 7.040 -2.438 0.163 1.00 0.00 H new ATOM 0 HG2 PRO A 95 8.701 -0.414 -1.326 1.00 0.00 H new ATOM 0 HG3 PRO A 95 7.047 -0.910 -1.620 1.00 0.00 H new ATOM 0 HD2 PRO A 95 7.629 1.398 -0.297 1.00 0.00 H new ATOM 0 HD3 PRO A 95 6.188 0.471 0.071 1.00 0.00 H new ATOM 696 N PRO A 96 10.499 -2.435 1.789 1.00 0.00 N ATOM 697 CA PRO A 96 11.950 -2.589 1.925 1.00 0.00 C ATOM 698 C PRO A 96 12.677 -2.434 0.593 1.00 0.00 C ATOM 699 O PRO A 96 13.774 -1.880 0.535 1.00 0.00 O ATOM 700 CB PRO A 96 12.107 -4.016 2.457 1.00 0.00 C ATOM 701 CG PRO A 96 10.885 -4.730 1.993 1.00 0.00 C ATOM 702 CD PRO A 96 9.783 -3.706 1.991 1.00 0.00 C ATOM 0 HA PRO A 96 12.382 -1.827 2.574 1.00 0.00 H new ATOM 0 HB2 PRO A 96 13.011 -4.486 2.069 1.00 0.00 H new ATOM 0 HB3 PRO A 96 12.183 -4.027 3.544 1.00 0.00 H new ATOM 0 HG2 PRO A 96 11.032 -5.148 0.997 1.00 0.00 H new ATOM 0 HG3 PRO A 96 10.644 -5.562 2.655 1.00 0.00 H new ATOM 0 HD2 PRO A 96 9.063 -3.892 1.194 1.00 0.00 H new ATOM 0 HD3 PRO A 96 9.229 -3.710 2.930 1.00 0.00 H new ATOM 710 N SER A 97 12.058 -2.927 -0.474 1.00 0.00 N ATOM 711 CA SER A 97 12.648 -2.846 -1.805 1.00 0.00 C ATOM 712 C SER A 97 11.907 -1.829 -2.667 1.00 0.00 C ATOM 713 O SER A 97 11.007 -2.182 -3.430 1.00 0.00 O ATOM 714 CB SER A 97 12.624 -4.218 -2.482 1.00 0.00 C ATOM 715 OG SER A 97 13.801 -4.951 -2.191 1.00 0.00 O ATOM 0 H SER A 97 11.148 -3.387 -0.443 1.00 0.00 H new ATOM 0 HA SER A 97 13.683 -2.520 -1.697 1.00 0.00 H new ATOM 0 HB2 SER A 97 11.751 -4.778 -2.146 1.00 0.00 H new ATOM 0 HB3 SER A 97 12.527 -4.093 -3.560 1.00 0.00 H new ATOM 0 HG SER A 97 13.760 -5.824 -2.634 1.00 0.00 H new ATOM 721 N TYR A 98 12.292 -0.564 -2.540 1.00 0.00 N ATOM 722 CA TYR A 98 11.663 0.507 -3.305 1.00 0.00 C ATOM 723 C TYR A 98 12.666 1.162 -4.250 1.00 0.00 C ATOM 724 O TYR A 98 12.376 1.380 -5.426 1.00 0.00 O ATOM 725 CB TYR A 98 11.073 1.557 -2.362 1.00 0.00 C ATOM 726 CG TYR A 98 12.089 2.557 -1.857 1.00 0.00 C ATOM 727 CD1 TYR A 98 13.030 2.197 -0.900 1.00 0.00 C ATOM 728 CD2 TYR A 98 12.107 3.861 -2.336 1.00 0.00 C ATOM 729 CE1 TYR A 98 13.959 3.107 -0.435 1.00 0.00 C ATOM 730 CE2 TYR A 98 13.033 4.777 -1.878 1.00 0.00 C ATOM 731 CZ TYR A 98 13.957 4.396 -0.927 1.00 0.00 C ATOM 732 OH TYR A 98 14.881 5.306 -0.467 1.00 0.00 O ATOM 0 H TYR A 98 13.036 -0.255 -1.915 1.00 0.00 H new ATOM 0 HA TYR A 98 10.861 0.071 -3.900 1.00 0.00 H new ATOM 0 HB2 TYR A 98 10.276 2.091 -2.880 1.00 0.00 H new ATOM 0 HB3 TYR A 98 10.617 1.053 -1.510 1.00 0.00 H new ATOM 0 HD1 TYR A 98 13.035 1.189 -0.513 1.00 0.00 H new ATOM 0 HD2 TYR A 98 11.384 4.163 -3.079 1.00 0.00 H new ATOM 0 HE1 TYR A 98 14.683 2.811 0.310 1.00 0.00 H new ATOM 0 HE2 TYR A 98 13.034 5.786 -2.262 1.00 0.00 H new ATOM 0 HH TYR A 98 14.744 6.167 -0.915 1.00 0.00 H new