USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=12 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= -0.768! C(o=-1.9!,f=-3.2!) USER MOD Set 1.2: A 74 CYS SG : rot 87:sc= -0.259 USER MOD Set 1.3: A 86 ASN : amide:sc= -0.838 K(o=-1.9,f=1.7) USER MOD Set 2.1: A 61 CYS SG : rot -133:sc= 0.407 USER MOD Set 2.2: A 66 CYS SG : rot 60:sc= 0.0823 USER MOD Set 2.3: A 85 CYS SG : rot -173:sc= -0.894 USER MOD Set 2.4: A 88 CYS SG : rot -139:sc= -2.21 USER MOD Set 3.1: A 62 SER OG : rot 121:sc= 0.0766 USER MOD Set 3.2: A 92 ASN : amide:sc= -0.916 K(o=-0.84,f=-2.6!) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0.00374 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=-0.13) 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= -0.0446 K(o=-0.045,f=-0.86) USER MOD Single : A 93 GLN : amide:sc= 0 X(o=0,f=-0.0099) 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 3.926 -1.774 -5.435 1.00 0.00 N ATOM 96 CA VAL A 59 3.502 -1.634 -4.046 1.00 0.00 C ATOM 97 C VAL A 59 1.986 -1.736 -3.921 1.00 0.00 C ATOM 98 O VAL A 59 1.276 -0.733 -4.005 1.00 0.00 O ATOM 99 CB VAL A 59 3.966 -0.290 -3.452 1.00 0.00 C ATOM 100 CG1 VAL A 59 3.541 -0.176 -1.996 1.00 0.00 C ATOM 101 CG2 VAL A 59 5.473 -0.139 -3.590 1.00 0.00 C ATOM 0 HA VAL A 59 3.965 -2.449 -3.489 1.00 0.00 H new ATOM 0 HB VAL A 59 3.491 0.518 -4.009 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.877 0.779 -1.593 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.455 -0.237 -1.928 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.986 -0.989 -1.422 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.783 0.816 -3.165 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.970 -0.951 -3.059 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.747 -0.173 -4.644 1.00 0.00 H new ATOM 111 N LEU A 60 1.496 -2.954 -3.720 1.00 0.00 N ATOM 112 CA LEU A 60 0.063 -3.189 -3.582 1.00 0.00 C ATOM 113 C LEU A 60 -0.446 -2.677 -2.239 1.00 0.00 C ATOM 114 O LEU A 60 0.190 -2.878 -1.204 1.00 0.00 O ATOM 115 CB LEU A 60 -0.245 -4.681 -3.722 1.00 0.00 C ATOM 116 CG LEU A 60 -0.383 -5.207 -5.151 1.00 0.00 C ATOM 117 CD1 LEU A 60 -1.631 -4.641 -5.810 1.00 0.00 C ATOM 118 CD2 LEU A 60 0.855 -4.864 -5.967 1.00 0.00 C ATOM 0 H LEU A 60 2.070 -3.794 -3.649 1.00 0.00 H new ATOM 0 HA LEU A 60 -0.448 -2.643 -4.375 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.545 -5.243 -3.224 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -1.171 -4.892 -3.188 1.00 0.00 H new ATOM 0 HG LEU A 60 -0.479 -6.292 -5.111 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.712 -5.026 -6.826 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.510 -4.937 -5.238 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -1.566 -3.553 -5.839 1.00 0.00 H new ATOM 0 HD21 LEU A 60 0.740 -5.246 -6.981 1.00 0.00 H new ATOM 0 HD22 LEU A 60 0.981 -3.782 -5.999 1.00 0.00 H new ATOM 0 HD23 LEU A 60 1.732 -5.318 -5.506 1.00 0.00 H new ATOM 130 N CYS A 61 -1.598 -2.015 -2.262 1.00 0.00 N ATOM 131 CA CYS A 61 -2.195 -1.475 -1.047 1.00 0.00 C ATOM 132 C CYS A 61 -2.228 -2.528 0.058 1.00 0.00 C ATOM 133 O CYS A 61 -2.466 -3.707 -0.202 1.00 0.00 O ATOM 134 CB CYS A 61 -3.612 -0.972 -1.329 1.00 0.00 C ATOM 135 SG CYS A 61 -4.418 -0.179 0.099 1.00 0.00 S ATOM 0 H CYS A 61 -2.137 -1.840 -3.110 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.580 -0.640 -0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.576 -0.260 -2.154 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -4.225 -1.811 -1.659 1.00 0.00 H new ATOM 0 HG CYS A 61 -5.625 -0.643 0.229 1.00 0.00 H new ATOM 140 N SER A 62 -1.986 -2.092 1.290 1.00 0.00 N ATOM 141 CA SER A 62 -1.984 -2.997 2.434 1.00 0.00 C ATOM 142 C SER A 62 -3.184 -3.938 2.384 1.00 0.00 C ATOM 143 O SER A 62 -3.035 -5.157 2.467 1.00 0.00 O ATOM 144 CB SER A 62 -1.999 -2.201 3.740 1.00 0.00 C ATOM 145 OG SER A 62 -0.688 -1.825 4.124 1.00 0.00 O ATOM 0 H SER A 62 -1.789 -1.118 1.522 1.00 0.00 H new ATOM 0 HA SER A 62 -1.074 -3.595 2.392 1.00 0.00 H new ATOM 0 HB2 SER A 62 -2.615 -1.310 3.619 1.00 0.00 H new ATOM 0 HB3 SER A 62 -2.455 -2.799 4.529 1.00 0.00 H new ATOM 0 HG SER A 62 -0.633 -0.849 4.187 1.00 0.00 H new ATOM 151 N ARG A 63 -4.374 -3.362 2.248 1.00 0.00 N ATOM 152 CA ARG A 63 -5.601 -4.148 2.188 1.00 0.00 C ATOM 153 C ARG A 63 -5.559 -5.133 1.024 1.00 0.00 C ATOM 154 O ARG A 63 -4.921 -4.878 0.002 1.00 0.00 O ATOM 155 CB ARG A 63 -6.815 -3.228 2.048 1.00 0.00 C ATOM 156 CG ARG A 63 -8.081 -3.790 2.675 1.00 0.00 C ATOM 157 CD ARG A 63 -9.102 -2.696 2.945 1.00 0.00 C ATOM 158 NE ARG A 63 -9.703 -2.191 1.713 1.00 0.00 N ATOM 159 CZ ARG A 63 -10.752 -1.377 1.687 1.00 0.00 C ATOM 160 NH1 ARG A 63 -11.312 -0.976 2.820 1.00 0.00 N ATOM 161 NH2 ARG A 63 -11.242 -0.961 0.526 1.00 0.00 N ATOM 0 H ARG A 63 -4.515 -2.354 2.177 1.00 0.00 H new ATOM 0 HA ARG A 63 -5.687 -4.713 3.116 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -6.587 -2.267 2.509 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -6.997 -3.039 0.990 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -8.515 -4.539 2.012 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -7.833 -4.296 3.608 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -9.884 -3.084 3.597 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -8.621 -1.875 3.477 1.00 0.00 H new ATOM 0 HE ARG A 63 -9.295 -2.479 0.824 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -10.937 -1.293 3.714 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -12.118 -0.351 2.797 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -10.813 -1.266 -0.347 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -12.048 -0.336 0.507 1.00 0.00 H new ATOM 175 N THR A 64 -6.243 -6.262 1.185 1.00 0.00 N ATOM 176 CA THR A 64 -6.284 -7.286 0.150 1.00 0.00 C ATOM 177 C THR A 64 -7.417 -7.027 -0.836 1.00 0.00 C ATOM 178 O THR A 64 -7.308 -7.343 -2.021 1.00 0.00 O ATOM 179 CB THR A 64 -6.456 -8.691 0.756 1.00 0.00 C ATOM 180 OG1 THR A 64 -7.551 -8.695 1.679 1.00 0.00 O ATOM 181 CG2 THR A 64 -5.186 -9.135 1.466 1.00 0.00 C ATOM 0 H THR A 64 -6.777 -6.490 2.024 1.00 0.00 H new ATOM 0 HA THR A 64 -5.331 -7.240 -0.377 1.00 0.00 H new ATOM 0 HB THR A 64 -6.662 -9.389 -0.055 1.00 0.00 H new ATOM 0 HG1 THR A 64 -7.655 -9.592 2.059 1.00 0.00 H new ATOM 0 HG21 THR A 64 -5.333 -10.130 1.886 1.00 0.00 H new ATOM 0 HG22 THR A 64 -4.361 -9.159 0.754 1.00 0.00 H new ATOM 0 HG23 THR A 64 -4.953 -8.434 2.268 1.00 0.00 H new ATOM 189 N THR A 65 -8.507 -6.450 -0.340 1.00 0.00 N ATOM 190 CA THR A 65 -9.661 -6.149 -1.177 1.00 0.00 C ATOM 191 C THR A 65 -9.404 -4.925 -2.049 1.00 0.00 C ATOM 192 O THR A 65 -9.889 -4.842 -3.178 1.00 0.00 O ATOM 193 CB THR A 65 -10.922 -5.903 -0.327 1.00 0.00 C ATOM 194 OG1 THR A 65 -10.822 -4.643 0.346 1.00 0.00 O ATOM 195 CG2 THR A 65 -11.112 -7.015 0.694 1.00 0.00 C ATOM 0 H THR A 65 -8.614 -6.182 0.638 1.00 0.00 H new ATOM 0 HA THR A 65 -9.824 -7.018 -1.814 1.00 0.00 H new ATOM 0 HB THR A 65 -11.785 -5.891 -0.993 1.00 0.00 H new ATOM 0 HG1 THR A 65 -11.628 -4.494 0.883 1.00 0.00 H new ATOM 0 HG21 THR A 65 -12.009 -6.819 1.282 1.00 0.00 H new ATOM 0 HG22 THR A 65 -11.218 -7.969 0.177 1.00 0.00 H new ATOM 0 HG23 THR A 65 -10.246 -7.054 1.355 1.00 0.00 H new ATOM 203 N CYS A 66 -8.637 -3.978 -1.520 1.00 0.00 N ATOM 204 CA CYS A 66 -8.315 -2.758 -2.250 1.00 0.00 C ATOM 205 C CYS A 66 -7.514 -3.074 -3.510 1.00 0.00 C ATOM 206 O CYS A 66 -8.000 -2.900 -4.628 1.00 0.00 O ATOM 207 CB CYS A 66 -7.525 -1.798 -1.358 1.00 0.00 C ATOM 208 SG CYS A 66 -7.544 -0.068 -1.928 1.00 0.00 S ATOM 0 H CYS A 66 -8.227 -4.032 -0.588 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.251 -2.283 -2.544 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.931 -1.841 -0.347 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -6.491 -2.139 -1.301 1.00 0.00 H new ATOM 0 HG CYS A 66 -8.770 0.363 -1.965 1.00 0.00 H new ATOM 213 N ARG A 67 -6.283 -3.540 -3.321 1.00 0.00 N ATOM 214 CA ARG A 67 -5.414 -3.880 -4.441 1.00 0.00 C ATOM 215 C ARG A 67 -5.079 -2.640 -5.264 1.00 0.00 C ATOM 216 O ARG A 67 -5.143 -2.662 -6.493 1.00 0.00 O ATOM 217 CB ARG A 67 -6.081 -4.930 -5.331 1.00 0.00 C ATOM 218 CG ARG A 67 -6.597 -6.138 -4.566 1.00 0.00 C ATOM 219 CD ARG A 67 -5.510 -7.186 -4.381 1.00 0.00 C ATOM 220 NE ARG A 67 -5.224 -7.903 -5.620 1.00 0.00 N ATOM 221 CZ ARG A 67 -4.658 -9.104 -5.661 1.00 0.00 C ATOM 222 NH1 ARG A 67 -4.320 -9.719 -4.536 1.00 0.00 N ATOM 223 NH2 ARG A 67 -4.430 -9.692 -6.828 1.00 0.00 N ATOM 0 H ARG A 67 -5.866 -3.691 -2.403 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.488 -4.290 -4.038 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -6.911 -4.467 -5.865 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -5.366 -5.265 -6.082 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -6.968 -5.821 -3.591 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -7.439 -6.576 -5.101 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -4.600 -6.705 -4.022 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -5.818 -7.896 -3.614 1.00 0.00 H new ATOM 0 HE ARG A 67 -5.473 -7.457 -6.503 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.495 -9.270 -3.637 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -3.885 -10.641 -4.570 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -4.689 -9.222 -7.695 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -3.995 -10.614 -6.858 1.00 0.00 H new ATOM 237 N ALA A 68 -4.720 -1.560 -4.578 1.00 0.00 N ATOM 238 CA ALA A 68 -4.373 -0.311 -5.245 1.00 0.00 C ATOM 239 C ALA A 68 -2.879 -0.246 -5.546 1.00 0.00 C ATOM 240 O ALA A 68 -2.059 -0.101 -4.640 1.00 0.00 O ATOM 241 CB ALA A 68 -4.793 0.877 -4.393 1.00 0.00 C ATOM 0 H ALA A 68 -4.662 -1.525 -3.560 1.00 0.00 H new ATOM 0 HA ALA A 68 -4.910 -0.273 -6.193 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.528 1.803 -4.904 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -5.871 0.847 -4.233 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -4.282 0.834 -3.431 1.00 0.00 H new ATOM 247 N VAL A 69 -2.533 -0.356 -6.825 1.00 0.00 N ATOM 248 CA VAL A 69 -1.137 -0.309 -7.246 1.00 0.00 C ATOM 249 C VAL A 69 -0.598 1.116 -7.205 1.00 0.00 C ATOM 250 O VAL A 69 -1.254 2.053 -7.661 1.00 0.00 O ATOM 251 CB VAL A 69 -0.961 -0.873 -8.668 1.00 0.00 C ATOM 252 CG1 VAL A 69 0.483 -0.729 -9.124 1.00 0.00 C ATOM 253 CG2 VAL A 69 -1.404 -2.327 -8.724 1.00 0.00 C ATOM 0 H VAL A 69 -3.200 -0.478 -7.587 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.574 -0.927 -6.546 1.00 0.00 H new ATOM 0 HB VAL A 69 -1.591 -0.299 -9.348 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.589 -1.133 -10.131 1.00 0.00 H new ATOM 0 HG12 VAL A 69 0.761 0.325 -9.125 1.00 0.00 H new ATOM 0 HG13 VAL A 69 1.136 -1.276 -8.444 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -1.272 -2.709 -9.736 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -0.803 -2.917 -8.033 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -2.455 -2.398 -8.443 1.00 0.00 H new ATOM 263 N LEU A 70 0.601 1.273 -6.655 1.00 0.00 N ATOM 264 CA LEU A 70 1.231 2.585 -6.555 1.00 0.00 C ATOM 265 C LEU A 70 0.997 3.400 -7.823 1.00 0.00 C ATOM 266 O LEU A 70 1.401 2.999 -8.914 1.00 0.00 O ATOM 267 CB LEU A 70 2.732 2.435 -6.301 1.00 0.00 C ATOM 268 CG LEU A 70 3.475 3.708 -5.895 1.00 0.00 C ATOM 269 CD1 LEU A 70 3.121 4.100 -4.468 1.00 0.00 C ATOM 270 CD2 LEU A 70 4.978 3.518 -6.041 1.00 0.00 C ATOM 0 H LEU A 70 1.156 0.508 -6.271 1.00 0.00 H new ATOM 0 HA LEU A 70 0.778 3.114 -5.716 1.00 0.00 H new ATOM 0 HB2 LEU A 70 2.875 1.690 -5.519 1.00 0.00 H new ATOM 0 HB3 LEU A 70 3.195 2.041 -7.205 1.00 0.00 H new ATOM 0 HG LEU A 70 3.165 4.515 -6.559 1.00 0.00 H new ATOM 0 HD11 LEU A 70 3.659 5.008 -4.196 1.00 0.00 H new ATOM 0 HD12 LEU A 70 2.048 4.278 -4.395 1.00 0.00 H new ATOM 0 HD13 LEU A 70 3.402 3.295 -3.789 1.00 0.00 H new ATOM 0 HD21 LEU A 70 5.491 4.434 -5.748 1.00 0.00 H new ATOM 0 HD22 LEU A 70 5.305 2.698 -5.401 1.00 0.00 H new ATOM 0 HD23 LEU A 70 5.216 3.285 -7.079 1.00 0.00 H new ATOM 282 N ASN A 71 0.344 4.547 -7.671 1.00 0.00 N ATOM 283 CA ASN A 71 0.058 5.420 -8.804 1.00 0.00 C ATOM 284 C ASN A 71 0.397 6.870 -8.473 1.00 0.00 C ATOM 285 O ASN A 71 0.439 7.274 -7.311 1.00 0.00 O ATOM 286 CB ASN A 71 -1.415 5.307 -9.203 1.00 0.00 C ATOM 287 CG ASN A 71 -2.339 5.278 -8.001 1.00 0.00 C ATOM 288 OD1 ASN A 71 -1.952 5.666 -6.898 1.00 0.00 O ATOM 289 ND2 ASN A 71 -3.566 4.818 -8.209 1.00 0.00 N ATOM 0 H ASN A 71 0.003 4.894 -6.775 1.00 0.00 H new ATOM 0 HA ASN A 71 0.680 5.102 -9.641 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -1.681 6.149 -9.842 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -1.561 4.401 -9.792 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -4.232 4.775 -7.438 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -3.843 4.507 -9.140 1.00 0.00 H new ATOM 296 N PRO A 72 0.645 7.673 -9.519 1.00 0.00 N ATOM 297 CA PRO A 72 0.983 9.091 -9.365 1.00 0.00 C ATOM 298 C PRO A 72 -0.202 9.921 -8.883 1.00 0.00 C ATOM 299 O PRO A 72 -0.099 11.139 -8.729 1.00 0.00 O ATOM 300 CB PRO A 72 1.392 9.514 -10.778 1.00 0.00 C ATOM 301 CG PRO A 72 0.682 8.562 -11.678 1.00 0.00 C ATOM 302 CD PRO A 72 0.613 7.259 -10.932 1.00 0.00 C ATOM 0 HA PRO A 72 1.761 9.245 -8.617 1.00 0.00 H new ATOM 0 HB2 PRO A 72 1.101 10.544 -10.983 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.472 9.455 -10.912 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -0.316 8.926 -11.921 1.00 0.00 H new ATOM 0 HG3 PRO A 72 1.216 8.444 -12.621 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -0.297 6.708 -11.169 1.00 0.00 H new ATOM 0 HD3 PRO A 72 1.452 6.609 -11.180 1.00 0.00 H new ATOM 310 N LEU A 73 -1.327 9.255 -8.645 1.00 0.00 N ATOM 311 CA LEU A 73 -2.532 9.932 -8.179 1.00 0.00 C ATOM 312 C LEU A 73 -2.578 9.974 -6.655 1.00 0.00 C ATOM 313 O LEU A 73 -3.057 10.944 -6.065 1.00 0.00 O ATOM 314 CB LEU A 73 -3.777 9.226 -8.719 1.00 0.00 C ATOM 315 CG LEU A 73 -3.971 9.272 -10.235 1.00 0.00 C ATOM 316 CD1 LEU A 73 -4.919 8.172 -10.686 1.00 0.00 C ATOM 317 CD2 LEU A 73 -4.490 10.636 -10.665 1.00 0.00 C ATOM 0 H LEU A 73 -1.430 8.248 -8.767 1.00 0.00 H new ATOM 0 HA LEU A 73 -2.512 10.956 -8.552 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.741 8.182 -8.409 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -4.654 9.668 -8.247 1.00 0.00 H new ATOM 0 HG LEU A 73 -3.004 9.107 -10.711 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -5.045 8.221 -11.768 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -4.506 7.201 -10.412 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -5.887 8.305 -10.202 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -4.622 10.651 -11.747 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -5.447 10.831 -10.180 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -3.774 11.405 -10.377 1.00 0.00 H new ATOM 329 N CYS A 74 -2.077 8.919 -6.024 1.00 0.00 N ATOM 330 CA CYS A 74 -2.059 8.836 -4.568 1.00 0.00 C ATOM 331 C CYS A 74 -1.270 9.995 -3.966 1.00 0.00 C ATOM 332 O CYS A 74 -0.511 10.668 -4.663 1.00 0.00 O ATOM 333 CB CYS A 74 -1.455 7.504 -4.119 1.00 0.00 C ATOM 334 SG CYS A 74 -2.633 6.133 -4.088 1.00 0.00 S ATOM 0 H CYS A 74 -1.678 8.109 -6.497 1.00 0.00 H new ATOM 0 HA CYS A 74 -3.088 8.898 -4.213 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -0.632 7.247 -4.786 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -1.031 7.627 -3.123 1.00 0.00 H new ATOM 0 HG CYS A 74 -2.685 5.579 -5.263 1.00 0.00 H new ATOM 340 N GLN A 75 -1.456 10.221 -2.670 1.00 0.00 N ATOM 341 CA GLN A 75 -0.763 11.300 -1.976 1.00 0.00 C ATOM 342 C GLN A 75 0.385 10.756 -1.133 1.00 0.00 C ATOM 343 O GLN A 75 0.206 10.423 0.038 1.00 0.00 O ATOM 344 CB GLN A 75 -1.740 12.075 -1.090 1.00 0.00 C ATOM 345 CG GLN A 75 -2.467 13.193 -1.818 1.00 0.00 C ATOM 346 CD GLN A 75 -1.638 14.459 -1.921 1.00 0.00 C ATOM 347 OE1 GLN A 75 -1.132 14.965 -0.920 1.00 0.00 O ATOM 348 NE2 GLN A 75 -1.496 14.976 -3.135 1.00 0.00 N ATOM 0 H GLN A 75 -2.080 9.672 -2.079 1.00 0.00 H new ATOM 0 HA GLN A 75 -0.350 11.975 -2.726 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -2.475 11.381 -0.681 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -1.195 12.497 -0.246 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -2.734 12.856 -2.820 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.399 13.415 -1.297 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -1.934 14.522 -3.937 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -0.949 15.827 -3.266 1.00 0.00 H new ATOM 357 N VAL A 76 1.566 10.668 -1.737 1.00 0.00 N ATOM 358 CA VAL A 76 2.745 10.165 -1.042 1.00 0.00 C ATOM 359 C VAL A 76 3.663 11.306 -0.620 1.00 0.00 C ATOM 360 O VAL A 76 3.775 12.316 -1.315 1.00 0.00 O ATOM 361 CB VAL A 76 3.539 9.181 -1.922 1.00 0.00 C ATOM 362 CG1 VAL A 76 3.956 9.848 -3.224 1.00 0.00 C ATOM 363 CG2 VAL A 76 4.751 8.654 -1.171 1.00 0.00 C ATOM 0 H VAL A 76 1.732 10.939 -2.706 1.00 0.00 H new ATOM 0 HA VAL A 76 2.389 9.641 -0.155 1.00 0.00 H new ATOM 0 HB VAL A 76 2.895 8.335 -2.164 1.00 0.00 H new ATOM 0 HG11 VAL A 76 4.516 9.138 -3.833 1.00 0.00 H new ATOM 0 HG12 VAL A 76 3.068 10.172 -3.767 1.00 0.00 H new ATOM 0 HG13 VAL A 76 4.583 10.712 -3.005 1.00 0.00 H new ATOM 0 HG21 VAL A 76 5.300 7.960 -1.808 1.00 0.00 H new ATOM 0 HG22 VAL A 76 5.399 9.486 -0.897 1.00 0.00 H new ATOM 0 HG23 VAL A 76 4.424 8.137 -0.269 1.00 0.00 H new ATOM 373 N ASP A 77 4.318 11.139 0.524 1.00 0.00 N ATOM 374 CA ASP A 77 5.228 12.155 1.039 1.00 0.00 C ATOM 375 C ASP A 77 6.624 11.578 1.250 1.00 0.00 C ATOM 376 O ASP A 77 7.010 11.253 2.373 1.00 0.00 O ATOM 377 CB ASP A 77 4.696 12.728 2.354 1.00 0.00 C ATOM 378 CG ASP A 77 5.206 14.130 2.623 1.00 0.00 C ATOM 379 OD1 ASP A 77 6.337 14.443 2.195 1.00 0.00 O ATOM 380 OD2 ASP A 77 4.474 14.915 3.262 1.00 0.00 O ATOM 0 H ASP A 77 4.236 10.310 1.112 1.00 0.00 H new ATOM 0 HA ASP A 77 5.293 12.956 0.302 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.606 12.740 2.327 1.00 0.00 H new ATOM 0 HB3 ASP A 77 4.988 12.074 3.176 1.00 0.00 H new ATOM 385 N TYR A 78 7.376 11.450 0.162 1.00 0.00 N ATOM 386 CA TYR A 78 8.728 10.908 0.227 1.00 0.00 C ATOM 387 C TYR A 78 9.425 11.334 1.516 1.00 0.00 C ATOM 388 O TYR A 78 9.984 10.506 2.235 1.00 0.00 O ATOM 389 CB TYR A 78 9.543 11.368 -0.982 1.00 0.00 C ATOM 390 CG TYR A 78 9.378 10.482 -2.196 1.00 0.00 C ATOM 391 CD1 TYR A 78 8.116 10.125 -2.653 1.00 0.00 C ATOM 392 CD2 TYR A 78 10.485 10.001 -2.885 1.00 0.00 C ATOM 393 CE1 TYR A 78 7.960 9.314 -3.762 1.00 0.00 C ATOM 394 CE2 TYR A 78 10.339 9.191 -3.995 1.00 0.00 C ATOM 395 CZ TYR A 78 9.075 8.851 -4.429 1.00 0.00 C ATOM 396 OH TYR A 78 8.925 8.044 -5.534 1.00 0.00 O ATOM 0 H TYR A 78 7.072 11.714 -0.775 1.00 0.00 H new ATOM 0 HA TYR A 78 8.657 9.820 0.216 1.00 0.00 H new ATOM 0 HB2 TYR A 78 9.249 12.385 -1.242 1.00 0.00 H new ATOM 0 HB3 TYR A 78 10.597 11.401 -0.707 1.00 0.00 H new ATOM 0 HD1 TYR A 78 7.241 10.487 -2.133 1.00 0.00 H new ATOM 0 HD2 TYR A 78 11.476 10.265 -2.547 1.00 0.00 H new ATOM 0 HE1 TYR A 78 6.971 9.045 -4.104 1.00 0.00 H new ATOM 0 HE2 TYR A 78 11.210 8.826 -4.520 1.00 0.00 H new ATOM 0 HH TYR A 78 9.808 7.806 -5.887 1.00 0.00 H new ATOM 406 N ARG A 79 9.386 12.632 1.801 1.00 0.00 N ATOM 407 CA ARG A 79 10.013 13.170 3.002 1.00 0.00 C ATOM 408 C ARG A 79 9.742 12.272 4.205 1.00 0.00 C ATOM 409 O ARG A 79 10.651 11.950 4.970 1.00 0.00 O ATOM 410 CB ARG A 79 9.500 14.584 3.281 1.00 0.00 C ATOM 411 CG ARG A 79 10.541 15.496 3.910 1.00 0.00 C ATOM 412 CD ARG A 79 10.599 15.318 5.419 1.00 0.00 C ATOM 413 NE ARG A 79 9.367 15.754 6.069 1.00 0.00 N ATOM 414 CZ ARG A 79 8.961 15.305 7.252 1.00 0.00 C ATOM 415 NH1 ARG A 79 9.687 14.412 7.910 1.00 0.00 N ATOM 416 NH2 ARG A 79 7.827 15.750 7.779 1.00 0.00 N ATOM 0 H ARG A 79 8.927 13.330 1.216 1.00 0.00 H new ATOM 0 HA ARG A 79 11.089 13.208 2.834 1.00 0.00 H new ATOM 0 HB2 ARG A 79 9.157 15.028 2.346 1.00 0.00 H new ATOM 0 HB3 ARG A 79 8.635 14.524 3.942 1.00 0.00 H new ATOM 0 HG2 ARG A 79 11.520 15.284 3.480 1.00 0.00 H new ATOM 0 HG3 ARG A 79 10.307 16.534 3.674 1.00 0.00 H new ATOM 0 HD2 ARG A 79 10.781 14.269 5.654 1.00 0.00 H new ATOM 0 HD3 ARG A 79 11.440 15.885 5.819 1.00 0.00 H new ATOM 0 HE ARG A 79 8.786 16.441 5.589 1.00 0.00 H new ATOM 0 HH11 ARG A 79 10.559 14.068 7.508 1.00 0.00 H new ATOM 0 HH12 ARG A 79 9.373 14.069 8.818 1.00 0.00 H new ATOM 0 HH21 ARG A 79 7.266 16.437 7.276 1.00 0.00 H new ATOM 0 HH22 ARG A 79 7.517 15.405 8.687 1.00 0.00 H new ATOM 430 N ALA A 80 8.485 11.872 4.367 1.00 0.00 N ATOM 431 CA ALA A 80 8.094 11.010 5.477 1.00 0.00 C ATOM 432 C ALA A 80 8.014 9.552 5.037 1.00 0.00 C ATOM 433 O ALA A 80 7.807 8.657 5.856 1.00 0.00 O ATOM 434 CB ALA A 80 6.761 11.464 6.053 1.00 0.00 C ATOM 0 H ALA A 80 7.720 12.131 3.744 1.00 0.00 H new ATOM 0 HA ALA A 80 8.857 11.087 6.252 1.00 0.00 H new ATOM 0 HB1 ALA A 80 6.481 10.812 6.880 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.850 12.489 6.413 1.00 0.00 H new ATOM 0 HB3 ALA A 80 5.995 11.417 5.279 1.00 0.00 H new ATOM 440 N LYS A 81 8.179 9.320 3.740 1.00 0.00 N ATOM 441 CA LYS A 81 8.127 7.970 3.190 1.00 0.00 C ATOM 442 C LYS A 81 6.784 7.312 3.492 1.00 0.00 C ATOM 443 O LYS A 81 6.730 6.214 4.046 1.00 0.00 O ATOM 444 CB LYS A 81 9.263 7.120 3.762 1.00 0.00 C ATOM 445 CG LYS A 81 10.645 7.684 3.481 1.00 0.00 C ATOM 446 CD LYS A 81 11.204 7.162 2.168 1.00 0.00 C ATOM 447 CE LYS A 81 11.841 5.791 2.339 1.00 0.00 C ATOM 448 NZ LYS A 81 12.516 5.334 1.093 1.00 0.00 N ATOM 0 H LYS A 81 8.350 10.050 3.049 1.00 0.00 H new ATOM 0 HA LYS A 81 8.243 8.040 2.108 1.00 0.00 H new ATOM 0 HB2 LYS A 81 9.130 7.028 4.840 1.00 0.00 H new ATOM 0 HB3 LYS A 81 9.198 6.115 3.346 1.00 0.00 H new ATOM 0 HG2 LYS A 81 10.595 8.772 3.449 1.00 0.00 H new ATOM 0 HG3 LYS A 81 11.319 7.419 4.295 1.00 0.00 H new ATOM 0 HD2 LYS A 81 10.405 7.103 1.429 1.00 0.00 H new ATOM 0 HD3 LYS A 81 11.944 7.863 1.782 1.00 0.00 H new ATOM 0 HE2 LYS A 81 12.565 5.826 3.153 1.00 0.00 H new ATOM 0 HE3 LYS A 81 11.076 5.068 2.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 12.937 4.396 1.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 11.820 5.276 0.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 13.263 6.010 0.835 1.00 0.00 H new ATOM 462 N LEU A 82 5.702 7.989 3.123 1.00 0.00 N ATOM 463 CA LEU A 82 4.359 7.469 3.353 1.00 0.00 C ATOM 464 C LEU A 82 3.472 7.693 2.133 1.00 0.00 C ATOM 465 O LEU A 82 3.311 8.822 1.669 1.00 0.00 O ATOM 466 CB LEU A 82 3.735 8.137 4.580 1.00 0.00 C ATOM 467 CG LEU A 82 3.982 7.443 5.920 1.00 0.00 C ATOM 468 CD1 LEU A 82 3.674 8.384 7.074 1.00 0.00 C ATOM 469 CD2 LEU A 82 3.147 6.175 6.026 1.00 0.00 C ATOM 0 H LEU A 82 5.729 8.899 2.663 1.00 0.00 H new ATOM 0 HA LEU A 82 4.437 6.396 3.531 1.00 0.00 H new ATOM 0 HB2 LEU A 82 4.115 9.157 4.646 1.00 0.00 H new ATOM 0 HB3 LEU A 82 2.659 8.207 4.423 1.00 0.00 H new ATOM 0 HG LEU A 82 5.035 7.167 5.975 1.00 0.00 H new ATOM 0 HD11 LEU A 82 3.856 7.872 8.019 1.00 0.00 H new ATOM 0 HD12 LEU A 82 4.315 9.263 7.008 1.00 0.00 H new ATOM 0 HD13 LEU A 82 2.630 8.692 7.023 1.00 0.00 H new ATOM 0 HD21 LEU A 82 3.336 5.694 6.986 1.00 0.00 H new ATOM 0 HD22 LEU A 82 2.090 6.428 5.948 1.00 0.00 H new ATOM 0 HD23 LEU A 82 3.417 5.493 5.220 1.00 0.00 H new ATOM 481 N TRP A 83 2.898 6.611 1.619 1.00 0.00 N ATOM 482 CA TRP A 83 2.025 6.690 0.453 1.00 0.00 C ATOM 483 C TRP A 83 0.590 6.331 0.822 1.00 0.00 C ATOM 484 O TRP A 83 0.290 5.180 1.138 1.00 0.00 O ATOM 485 CB TRP A 83 2.529 5.759 -0.651 1.00 0.00 C ATOM 486 CG TRP A 83 2.261 4.311 -0.375 1.00 0.00 C ATOM 487 CD1 TRP A 83 2.895 3.520 0.541 1.00 0.00 C ATOM 488 CD2 TRP A 83 1.290 3.481 -1.021 1.00 0.00 C ATOM 489 NE1 TRP A 83 2.376 2.248 0.503 1.00 0.00 N ATOM 490 CE2 TRP A 83 1.389 2.198 -0.446 1.00 0.00 C ATOM 491 CE3 TRP A 83 0.344 3.696 -2.027 1.00 0.00 C ATOM 492 CZ2 TRP A 83 0.580 1.138 -0.847 1.00 0.00 C ATOM 493 CZ3 TRP A 83 -0.458 2.643 -2.423 1.00 0.00 C ATOM 494 CH2 TRP A 83 -0.337 1.378 -1.834 1.00 0.00 C ATOM 0 H TRP A 83 3.021 5.669 1.991 1.00 0.00 H new ATOM 0 HA TRP A 83 2.040 7.717 0.088 1.00 0.00 H new ATOM 0 HB2 TRP A 83 2.056 6.035 -1.593 1.00 0.00 H new ATOM 0 HB3 TRP A 83 3.602 5.905 -0.778 1.00 0.00 H new ATOM 0 HD1 TRP A 83 3.687 3.846 1.198 1.00 0.00 H new ATOM 0 HE1 TRP A 83 2.677 1.468 1.087 1.00 0.00 H new ATOM 0 HE3 TRP A 83 0.242 4.668 -2.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 0.673 0.161 -0.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -1.191 2.798 -3.201 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -0.980 0.576 -2.165 1.00 0.00 H new ATOM 505 N ALA A 84 -0.293 7.323 0.781 1.00 0.00 N ATOM 506 CA ALA A 84 -1.698 7.110 1.109 1.00 0.00 C ATOM 507 C ALA A 84 -2.494 6.704 -0.126 1.00 0.00 C ATOM 508 O ALA A 84 -2.279 7.232 -1.218 1.00 0.00 O ATOM 509 CB ALA A 84 -2.290 8.365 1.733 1.00 0.00 C ATOM 0 H ALA A 84 -0.061 8.282 0.524 1.00 0.00 H new ATOM 0 HA ALA A 84 -1.758 6.296 1.831 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -3.339 8.192 1.973 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -1.745 8.610 2.645 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -2.211 9.193 1.029 1.00 0.00 H new ATOM 515 N CYS A 85 -3.416 5.764 0.053 1.00 0.00 N ATOM 516 CA CYS A 85 -4.245 5.286 -1.047 1.00 0.00 C ATOM 517 C CYS A 85 -5.207 6.374 -1.516 1.00 0.00 C ATOM 518 O CYS A 85 -5.609 7.238 -0.738 1.00 0.00 O ATOM 519 CB CYS A 85 -5.031 4.045 -0.619 1.00 0.00 C ATOM 520 SG CYS A 85 -5.414 2.900 -1.984 1.00 0.00 S ATOM 0 H CYS A 85 -3.608 5.318 0.950 1.00 0.00 H new ATOM 0 HA CYS A 85 -3.588 5.024 -1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -4.460 3.510 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -5.964 4.362 -0.152 1.00 0.00 H new ATOM 0 HG CYS A 85 -6.207 1.964 -1.555 1.00 0.00 H new ATOM 525 N ASN A 86 -5.571 6.323 -2.793 1.00 0.00 N ATOM 526 CA ASN A 86 -6.485 7.304 -3.367 1.00 0.00 C ATOM 527 C ASN A 86 -7.930 6.824 -3.270 1.00 0.00 C ATOM 528 O ASN A 86 -8.867 7.614 -3.380 1.00 0.00 O ATOM 529 CB ASN A 86 -6.123 7.577 -4.828 1.00 0.00 C ATOM 530 CG ASN A 86 -6.584 6.467 -5.754 1.00 0.00 C ATOM 531 OD1 ASN A 86 -7.743 6.429 -6.167 1.00 0.00 O ATOM 532 ND2 ASN A 86 -5.675 5.557 -6.084 1.00 0.00 N ATOM 0 H ASN A 86 -5.247 5.613 -3.450 1.00 0.00 H new ATOM 0 HA ASN A 86 -6.389 8.229 -2.798 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -6.573 8.519 -5.141 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -5.043 7.695 -4.916 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -5.926 4.787 -6.704 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -4.726 5.628 -5.718 1.00 0.00 H new ATOM 539 N PHE A 87 -8.102 5.522 -3.062 1.00 0.00 N ATOM 540 CA PHE A 87 -9.432 4.935 -2.950 1.00 0.00 C ATOM 541 C PHE A 87 -9.802 4.700 -1.488 1.00 0.00 C ATOM 542 O PHE A 87 -10.605 5.436 -0.913 1.00 0.00 O ATOM 543 CB PHE A 87 -9.497 3.616 -3.722 1.00 0.00 C ATOM 544 CG PHE A 87 -9.212 3.766 -5.189 1.00 0.00 C ATOM 545 CD1 PHE A 87 -10.151 4.333 -6.036 1.00 0.00 C ATOM 546 CD2 PHE A 87 -8.006 3.340 -5.722 1.00 0.00 C ATOM 547 CE1 PHE A 87 -9.892 4.471 -7.387 1.00 0.00 C ATOM 548 CE2 PHE A 87 -7.741 3.476 -7.071 1.00 0.00 C ATOM 549 CZ PHE A 87 -8.685 4.044 -7.905 1.00 0.00 C ATOM 0 H PHE A 87 -7.337 4.854 -2.968 1.00 0.00 H new ATOM 0 HA PHE A 87 -10.148 5.636 -3.380 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -8.781 2.916 -3.291 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -10.487 3.178 -3.595 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -11.096 4.671 -5.636 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -7.264 2.896 -5.075 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -10.633 4.912 -8.037 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -6.797 3.139 -7.473 1.00 0.00 H new ATOM 0 HZ PHE A 87 -8.479 4.154 -8.960 1.00 0.00 H new ATOM 559 N CYS A 88 -9.210 3.670 -0.893 1.00 0.00 N ATOM 560 CA CYS A 88 -9.477 3.336 0.501 1.00 0.00 C ATOM 561 C CYS A 88 -8.969 4.434 1.431 1.00 0.00 C ATOM 562 O CYS A 88 -9.419 4.555 2.570 1.00 0.00 O ATOM 563 CB CYS A 88 -8.819 2.002 0.862 1.00 0.00 C ATOM 564 SG CYS A 88 -7.033 2.121 1.198 1.00 0.00 S ATOM 0 H CYS A 88 -8.542 3.052 -1.354 1.00 0.00 H new ATOM 0 HA CYS A 88 -10.556 3.248 0.627 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -9.316 1.590 1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -8.978 1.298 0.045 1.00 0.00 H new ATOM 0 HG CYS A 88 -6.422 1.107 0.662 1.00 0.00 H new ATOM 569 N TYR A 89 -8.029 5.232 0.936 1.00 0.00 N ATOM 570 CA TYR A 89 -7.458 6.319 1.722 1.00 0.00 C ATOM 571 C TYR A 89 -6.782 5.784 2.981 1.00 0.00 C ATOM 572 O TYR A 89 -6.994 6.300 4.078 1.00 0.00 O ATOM 573 CB TYR A 89 -8.544 7.327 2.102 1.00 0.00 C ATOM 574 CG TYR A 89 -8.979 8.209 0.953 1.00 0.00 C ATOM 575 CD1 TYR A 89 -8.064 9.011 0.282 1.00 0.00 C ATOM 576 CD2 TYR A 89 -10.305 8.243 0.540 1.00 0.00 C ATOM 577 CE1 TYR A 89 -8.456 9.819 -0.767 1.00 0.00 C ATOM 578 CE2 TYR A 89 -10.707 9.047 -0.509 1.00 0.00 C ATOM 579 CZ TYR A 89 -9.779 9.833 -1.159 1.00 0.00 C ATOM 580 OH TYR A 89 -10.175 10.636 -2.204 1.00 0.00 O ATOM 0 H TYR A 89 -7.647 5.146 -0.006 1.00 0.00 H new ATOM 0 HA TYR A 89 -6.706 6.818 1.112 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -9.411 6.788 2.484 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -8.177 7.956 2.913 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -7.028 9.002 0.586 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -11.035 7.630 1.048 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -7.732 10.436 -1.278 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -11.742 9.060 -0.818 1.00 0.00 H new ATOM 0 HH TYR A 89 -11.137 10.528 -2.353 1.00 0.00 H new ATOM 590 N GLN A 90 -5.968 4.747 2.813 1.00 0.00 N ATOM 591 CA GLN A 90 -5.261 4.142 3.935 1.00 0.00 C ATOM 592 C GLN A 90 -3.777 4.493 3.897 1.00 0.00 C ATOM 593 O GLN A 90 -3.110 4.297 2.881 1.00 0.00 O ATOM 594 CB GLN A 90 -5.439 2.623 3.918 1.00 0.00 C ATOM 595 CG GLN A 90 -4.648 1.905 5.000 1.00 0.00 C ATOM 596 CD GLN A 90 -5.055 2.328 6.398 1.00 0.00 C ATOM 597 OE1 GLN A 90 -6.182 2.770 6.622 1.00 0.00 O ATOM 598 NE2 GLN A 90 -4.136 2.195 7.348 1.00 0.00 N ATOM 0 H GLN A 90 -5.782 4.309 1.911 1.00 0.00 H new ATOM 0 HA GLN A 90 -5.686 4.540 4.857 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -6.497 2.388 4.037 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -5.135 2.241 2.943 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -4.789 0.829 4.894 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -3.585 2.103 4.860 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -3.214 1.824 7.118 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -4.352 2.464 8.308 1.00 0.00 H new ATOM 607 N ARG A 91 -3.268 5.011 5.009 1.00 0.00 N ATOM 608 CA ARG A 91 -1.863 5.391 5.102 1.00 0.00 C ATOM 609 C ARG A 91 -0.976 4.158 5.251 1.00 0.00 C ATOM 610 O ARG A 91 -1.189 3.332 6.138 1.00 0.00 O ATOM 611 CB ARG A 91 -1.645 6.336 6.285 1.00 0.00 C ATOM 612 CG ARG A 91 -1.966 7.788 5.971 1.00 0.00 C ATOM 613 CD ARG A 91 -1.671 8.692 7.158 1.00 0.00 C ATOM 614 NE ARG A 91 -2.604 8.472 8.259 1.00 0.00 N ATOM 615 CZ ARG A 91 -3.812 9.020 8.320 1.00 0.00 C ATOM 616 NH1 ARG A 91 -4.232 9.816 7.346 1.00 0.00 N ATOM 617 NH2 ARG A 91 -4.604 8.772 9.355 1.00 0.00 N ATOM 0 H ARG A 91 -3.807 5.178 5.859 1.00 0.00 H new ATOM 0 HA ARG A 91 -1.589 5.905 4.181 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -2.264 6.008 7.120 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -0.607 6.264 6.610 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -1.382 8.113 5.110 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -3.017 7.878 5.695 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -0.653 8.514 7.505 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -1.723 9.734 6.842 1.00 0.00 H new ATOM 0 HE ARG A 91 -2.312 7.864 9.024 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -3.627 10.008 6.548 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -5.160 10.236 7.395 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -4.285 8.159 10.106 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -5.532 9.194 9.400 1.00 0.00 H new ATOM 631 N ASN A 92 0.019 4.042 4.378 1.00 0.00 N ATOM 632 CA ASN A 92 0.938 2.910 4.412 1.00 0.00 C ATOM 633 C ASN A 92 2.378 3.373 4.215 1.00 0.00 C ATOM 634 O ASN A 92 2.628 4.417 3.613 1.00 0.00 O ATOM 635 CB ASN A 92 0.566 1.892 3.332 1.00 0.00 C ATOM 636 CG ASN A 92 -0.935 1.720 3.192 1.00 0.00 C ATOM 637 OD1 ASN A 92 -1.595 1.184 4.082 1.00 0.00 O ATOM 638 ND2 ASN A 92 -1.480 2.176 2.070 1.00 0.00 N ATOM 0 H ASN A 92 0.210 4.718 3.638 1.00 0.00 H new ATOM 0 HA ASN A 92 0.857 2.437 5.391 1.00 0.00 H new ATOM 0 HB2 ASN A 92 0.983 2.211 2.377 1.00 0.00 H new ATOM 0 HB3 ASN A 92 1.018 0.930 3.572 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -2.485 2.089 1.919 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -0.894 2.614 1.359 1.00 0.00 H new ATOM 645 N GLN A 93 3.321 2.589 4.727 1.00 0.00 N ATOM 646 CA GLN A 93 4.737 2.918 4.607 1.00 0.00 C ATOM 647 C GLN A 93 5.389 2.119 3.484 1.00 0.00 C ATOM 648 O GLN A 93 4.932 1.029 3.137 1.00 0.00 O ATOM 649 CB GLN A 93 5.459 2.646 5.928 1.00 0.00 C ATOM 650 CG GLN A 93 5.464 3.836 6.875 1.00 0.00 C ATOM 651 CD GLN A 93 6.594 3.773 7.884 1.00 0.00 C ATOM 652 OE1 GLN A 93 7.769 3.824 7.521 1.00 0.00 O ATOM 653 NE2 GLN A 93 6.243 3.663 9.160 1.00 0.00 N ATOM 0 H GLN A 93 3.131 1.722 5.229 1.00 0.00 H new ATOM 0 HA GLN A 93 4.818 3.978 4.368 1.00 0.00 H new ATOM 0 HB2 GLN A 93 4.985 1.799 6.424 1.00 0.00 H new ATOM 0 HB3 GLN A 93 6.488 2.356 5.717 1.00 0.00 H new ATOM 0 HG2 GLN A 93 5.549 4.756 6.296 1.00 0.00 H new ATOM 0 HG3 GLN A 93 4.512 3.879 7.404 1.00 0.00 H new ATOM 0 HE21 GLN A 93 5.256 3.624 9.416 1.00 0.00 H new ATOM 0 HE22 GLN A 93 6.960 3.617 9.884 1.00 0.00 H new ATOM 662 N PHE A 94 6.458 2.668 2.918 1.00 0.00 N ATOM 663 CA PHE A 94 7.173 2.007 1.832 1.00 0.00 C ATOM 664 C PHE A 94 7.676 0.634 2.268 1.00 0.00 C ATOM 665 O PHE A 94 8.062 0.424 3.418 1.00 0.00 O ATOM 666 CB PHE A 94 8.347 2.870 1.366 1.00 0.00 C ATOM 667 CG PHE A 94 7.942 3.996 0.459 1.00 0.00 C ATOM 668 CD1 PHE A 94 7.439 5.177 0.980 1.00 0.00 C ATOM 669 CD2 PHE A 94 8.063 3.873 -0.916 1.00 0.00 C ATOM 670 CE1 PHE A 94 7.065 6.215 0.148 1.00 0.00 C ATOM 671 CE2 PHE A 94 7.691 4.908 -1.753 1.00 0.00 C ATOM 672 CZ PHE A 94 7.191 6.080 -1.221 1.00 0.00 C ATOM 0 H PHE A 94 6.849 3.569 3.193 1.00 0.00 H new ATOM 0 HA PHE A 94 6.479 1.873 1.002 1.00 0.00 H new ATOM 0 HB2 PHE A 94 8.853 3.282 2.239 1.00 0.00 H new ATOM 0 HB3 PHE A 94 9.068 2.238 0.848 1.00 0.00 H new ATOM 0 HD1 PHE A 94 7.338 5.288 2.050 1.00 0.00 H new ATOM 0 HD2 PHE A 94 8.452 2.958 -1.338 1.00 0.00 H new ATOM 0 HE1 PHE A 94 6.675 7.131 0.567 1.00 0.00 H new ATOM 0 HE2 PHE A 94 7.791 4.800 -2.823 1.00 0.00 H new ATOM 0 HZ PHE A 94 6.899 6.889 -1.874 1.00 0.00 H new ATOM 682 N PRO A 95 7.673 -0.323 1.329 1.00 0.00 N ATOM 683 CA PRO A 95 8.126 -1.692 1.592 1.00 0.00 C ATOM 684 C PRO A 95 9.633 -1.772 1.808 1.00 0.00 C ATOM 685 O PRO A 95 10.372 -0.818 1.562 1.00 0.00 O ATOM 686 CB PRO A 95 7.727 -2.448 0.322 1.00 0.00 C ATOM 687 CG PRO A 95 7.681 -1.405 -0.741 1.00 0.00 C ATOM 688 CD PRO A 95 7.227 -0.142 -0.063 1.00 0.00 C ATOM 0 HA PRO A 95 7.686 -2.099 2.503 1.00 0.00 H new ATOM 0 HB2 PRO A 95 8.450 -3.227 0.081 1.00 0.00 H new ATOM 0 HB3 PRO A 95 6.760 -2.937 0.439 1.00 0.00 H new ATOM 0 HG2 PRO A 95 8.661 -1.271 -1.199 1.00 0.00 H new ATOM 0 HG3 PRO A 95 6.993 -1.689 -1.537 1.00 0.00 H new ATOM 0 HD2 PRO A 95 7.676 0.741 -0.517 1.00 0.00 H new ATOM 0 HD3 PRO A 95 6.146 -0.018 -0.126 1.00 0.00 H new ATOM 696 N PRO A 96 10.104 -2.937 2.278 1.00 0.00 N ATOM 697 CA PRO A 96 11.528 -3.169 2.536 1.00 0.00 C ATOM 698 C PRO A 96 12.345 -3.246 1.251 1.00 0.00 C ATOM 699 O PRO A 96 13.511 -2.854 1.222 1.00 0.00 O ATOM 700 CB PRO A 96 11.541 -4.518 3.260 1.00 0.00 C ATOM 701 CG PRO A 96 10.298 -5.203 2.808 1.00 0.00 C ATOM 702 CD PRO A 96 9.281 -4.117 2.594 1.00 0.00 C ATOM 0 HA PRO A 96 11.976 -2.357 3.109 1.00 0.00 H new ATOM 0 HB2 PRO A 96 12.428 -5.097 3.002 1.00 0.00 H new ATOM 0 HB3 PRO A 96 11.549 -4.386 4.342 1.00 0.00 H new ATOM 0 HG2 PRO A 96 10.472 -5.761 1.888 1.00 0.00 H new ATOM 0 HG3 PRO A 96 9.953 -5.919 3.554 1.00 0.00 H new ATOM 0 HD2 PRO A 96 8.598 -4.360 1.780 1.00 0.00 H new ATOM 0 HD3 PRO A 96 8.672 -3.956 3.483 1.00 0.00 H new ATOM 710 N SER A 97 11.725 -3.753 0.190 1.00 0.00 N ATOM 711 CA SER A 97 12.396 -3.884 -1.098 1.00 0.00 C ATOM 712 C SER A 97 11.727 -3.006 -2.151 1.00 0.00 C ATOM 713 O SER A 97 10.911 -3.478 -2.942 1.00 0.00 O ATOM 714 CB SER A 97 12.388 -5.344 -1.555 1.00 0.00 C ATOM 715 OG SER A 97 13.344 -5.564 -2.577 1.00 0.00 O ATOM 0 H SER A 97 10.759 -4.080 0.197 1.00 0.00 H new ATOM 0 HA SER A 97 13.428 -3.554 -0.977 1.00 0.00 H new ATOM 0 HB2 SER A 97 12.601 -5.995 -0.707 1.00 0.00 H new ATOM 0 HB3 SER A 97 11.395 -5.609 -1.918 1.00 0.00 H new ATOM 0 HG SER A 97 13.320 -6.505 -2.850 1.00 0.00 H new ATOM 721 N TYR A 98 12.080 -1.725 -2.154 1.00 0.00 N ATOM 722 CA TYR A 98 11.513 -0.779 -3.108 1.00 0.00 C ATOM 723 C TYR A 98 12.513 -0.455 -4.214 1.00 0.00 C ATOM 724 O TYR A 98 12.692 0.704 -4.584 1.00 0.00 O ATOM 725 CB TYR A 98 11.092 0.507 -2.394 1.00 0.00 C ATOM 726 CG TYR A 98 12.244 1.443 -2.103 1.00 0.00 C ATOM 727 CD1 TYR A 98 13.134 1.180 -1.069 1.00 0.00 C ATOM 728 CD2 TYR A 98 12.441 2.590 -2.861 1.00 0.00 C ATOM 729 CE1 TYR A 98 14.187 2.032 -0.799 1.00 0.00 C ATOM 730 CE2 TYR A 98 13.492 3.447 -2.599 1.00 0.00 C ATOM 731 CZ TYR A 98 14.362 3.164 -1.567 1.00 0.00 C ATOM 732 OH TYR A 98 15.410 4.016 -1.302 1.00 0.00 O ATOM 0 H TYR A 98 12.756 -1.318 -1.507 1.00 0.00 H new ATOM 0 HA TYR A 98 10.635 -1.240 -3.560 1.00 0.00 H new ATOM 0 HB2 TYR A 98 10.357 1.029 -3.007 1.00 0.00 H new ATOM 0 HB3 TYR A 98 10.600 0.248 -1.457 1.00 0.00 H new ATOM 0 HD1 TYR A 98 13.000 0.294 -0.466 1.00 0.00 H new ATOM 0 HD2 TYR A 98 11.761 2.816 -3.669 1.00 0.00 H new ATOM 0 HE1 TYR A 98 14.869 1.813 0.009 1.00 0.00 H new ATOM 0 HE2 TYR A 98 13.632 4.334 -3.199 1.00 0.00 H new ATOM 0 HH TYR A 98 15.391 4.764 -1.935 1.00 0.00 H new