USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 318 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 71 ASN : amide:sc= 0.538 K(o=0.4,f=-9.5!) USER MOD Set 1.2: A 74 CYS SG : rot 35:sc= 0.256 USER MOD Set 1.3: A 86 ASN : amide:sc= -0.394 K(o=0.4,f=-7.2!) USER MOD Set 2.1: A 61 CYS SG : rot 131:sc= 0.4 USER MOD Set 2.2: A 66 CYS SG : rot -110:sc= 0.153 USER MOD Set 2.3: A 85 CYS SG : rot -170:sc= 0.44 USER MOD Set 2.4: A 88 CYS SG : rot -138:sc= -2.02 USER MOD Set 2.5: A 92 ASN : amide:sc= -0.325 X(o=-1.4,f=-1.7) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc=-0.00639 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.248 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+ 175:sc= 0 (180deg=-0.0202) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= -1.08 K(o=-1.1,f=-3.6!) USER MOD Single : A 93 GLN : amide:sc= -1.5 K(o=-1.5,f=-3.8!) 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 3.603 -1.737 -5.859 1.00 0.00 N ATOM 96 CA VAL A 59 3.256 -1.591 -4.450 1.00 0.00 C ATOM 97 C VAL A 59 1.773 -1.856 -4.219 1.00 0.00 C ATOM 98 O VAL A 59 0.951 -0.940 -4.271 1.00 0.00 O ATOM 99 CB VAL A 59 3.602 -0.183 -3.931 1.00 0.00 C ATOM 100 CG1 VAL A 59 3.142 -0.017 -2.490 1.00 0.00 C ATOM 101 CG2 VAL A 59 5.095 0.080 -4.056 1.00 0.00 C ATOM 0 HA VAL A 59 3.843 -2.327 -3.901 1.00 0.00 H new ATOM 0 HB VAL A 59 3.075 0.550 -4.543 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.395 0.984 -2.140 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.063 -0.159 -2.434 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.638 -0.757 -1.862 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.321 1.080 -3.684 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.645 -0.657 -3.471 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.391 0.006 -5.102 1.00 0.00 H new ATOM 111 N LEU A 60 1.436 -3.115 -3.963 1.00 0.00 N ATOM 112 CA LEU A 60 0.051 -3.503 -3.722 1.00 0.00 C ATOM 113 C LEU A 60 -0.424 -3.010 -2.359 1.00 0.00 C ATOM 114 O LEU A 60 0.120 -3.396 -1.323 1.00 0.00 O ATOM 115 CB LEU A 60 -0.097 -5.023 -3.807 1.00 0.00 C ATOM 116 CG LEU A 60 0.421 -5.677 -5.089 1.00 0.00 C ATOM 117 CD1 LEU A 60 0.311 -7.191 -4.998 1.00 0.00 C ATOM 118 CD2 LEU A 60 -0.341 -5.157 -6.299 1.00 0.00 C ATOM 0 H LEU A 60 2.103 -3.885 -3.917 1.00 0.00 H new ATOM 0 HA LEU A 60 -0.568 -3.041 -4.491 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.426 -5.467 -2.960 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -1.152 -5.272 -3.697 1.00 0.00 H new ATOM 0 HG LEU A 60 1.473 -5.416 -5.208 1.00 0.00 H new ATOM 0 HD11 LEU A 60 0.684 -7.639 -5.919 1.00 0.00 H new ATOM 0 HD12 LEU A 60 0.902 -7.549 -4.155 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -0.732 -7.472 -4.855 1.00 0.00 H new ATOM 0 HD21 LEU A 60 0.041 -5.633 -7.202 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.401 -5.387 -6.188 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.210 -4.078 -6.375 1.00 0.00 H new ATOM 130 N CYS A 61 -1.442 -2.157 -2.365 1.00 0.00 N ATOM 131 CA CYS A 61 -1.992 -1.612 -1.130 1.00 0.00 C ATOM 132 C CYS A 61 -2.196 -2.713 -0.093 1.00 0.00 C ATOM 133 O CYS A 61 -2.738 -3.775 -0.399 1.00 0.00 O ATOM 134 CB CYS A 61 -3.320 -0.904 -1.407 1.00 0.00 C ATOM 135 SG CYS A 61 -4.079 -0.145 0.066 1.00 0.00 S ATOM 0 H CYS A 61 -1.904 -1.828 -3.213 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.279 -0.890 -0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.158 -0.131 -2.158 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -4.020 -1.622 -1.834 1.00 0.00 H new ATOM 0 HG CYS A 61 -4.420 1.080 -0.204 1.00 0.00 H new ATOM 140 N SER A 62 -1.759 -2.451 1.134 1.00 0.00 N ATOM 141 CA SER A 62 -1.891 -3.421 2.216 1.00 0.00 C ATOM 142 C SER A 62 -3.262 -4.088 2.183 1.00 0.00 C ATOM 143 O SER A 62 -3.369 -5.303 2.017 1.00 0.00 O ATOM 144 CB SER A 62 -1.675 -2.740 3.568 1.00 0.00 C ATOM 145 OG SER A 62 -1.317 -3.684 4.563 1.00 0.00 O ATOM 0 H SER A 62 -1.311 -1.576 1.404 1.00 0.00 H new ATOM 0 HA SER A 62 -1.130 -4.189 2.078 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.892 -1.987 3.478 1.00 0.00 H new ATOM 0 HB3 SER A 62 -2.585 -2.220 3.866 1.00 0.00 H new ATOM 0 HG SER A 62 -1.183 -3.224 5.418 1.00 0.00 H new ATOM 151 N ARG A 63 -4.309 -3.284 2.342 1.00 0.00 N ATOM 152 CA ARG A 63 -5.674 -3.796 2.332 1.00 0.00 C ATOM 153 C ARG A 63 -5.852 -4.848 1.241 1.00 0.00 C ATOM 154 O ARG A 63 -5.499 -4.624 0.083 1.00 0.00 O ATOM 155 CB ARG A 63 -6.668 -2.653 2.120 1.00 0.00 C ATOM 156 CG ARG A 63 -8.052 -2.937 2.681 1.00 0.00 C ATOM 157 CD ARG A 63 -8.835 -1.654 2.907 1.00 0.00 C ATOM 158 NE ARG A 63 -10.277 -1.890 2.929 1.00 0.00 N ATOM 159 CZ ARG A 63 -10.921 -2.412 3.967 1.00 0.00 C ATOM 160 NH1 ARG A 63 -10.255 -2.752 5.062 1.00 0.00 N ATOM 161 NH2 ARG A 63 -12.233 -2.596 3.910 1.00 0.00 N ATOM 0 H ARG A 63 -4.238 -2.276 2.479 1.00 0.00 H new ATOM 0 HA ARG A 63 -5.868 -4.263 3.298 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -6.275 -1.750 2.586 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -6.753 -2.450 1.052 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -8.599 -3.582 1.994 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -7.960 -3.479 3.622 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -8.527 -1.203 3.850 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -8.596 -0.940 2.119 1.00 0.00 H new ATOM 0 HE ARG A 63 -10.819 -1.640 2.102 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -9.246 -2.613 5.109 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -10.752 -3.153 5.858 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -12.748 -2.337 3.069 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -12.727 -2.997 4.707 1.00 0.00 H new ATOM 175 N THR A 64 -6.402 -5.998 1.620 1.00 0.00 N ATOM 176 CA THR A 64 -6.625 -7.086 0.675 1.00 0.00 C ATOM 177 C THR A 64 -7.693 -6.715 -0.347 1.00 0.00 C ATOM 178 O THR A 64 -7.503 -6.892 -1.551 1.00 0.00 O ATOM 179 CB THR A 64 -7.049 -8.379 1.398 1.00 0.00 C ATOM 180 OG1 THR A 64 -8.167 -8.117 2.254 1.00 0.00 O ATOM 181 CG2 THR A 64 -5.898 -8.944 2.216 1.00 0.00 C ATOM 0 H THR A 64 -6.701 -6.200 2.574 1.00 0.00 H new ATOM 0 HA THR A 64 -5.679 -7.259 0.162 1.00 0.00 H new ATOM 0 HB THR A 64 -7.333 -9.114 0.645 1.00 0.00 H new ATOM 0 HG1 THR A 64 -8.432 -8.944 2.709 1.00 0.00 H new ATOM 0 HG21 THR A 64 -6.221 -9.856 2.717 1.00 0.00 H new ATOM 0 HG22 THR A 64 -5.060 -9.170 1.557 1.00 0.00 H new ATOM 0 HG23 THR A 64 -5.587 -8.212 2.961 1.00 0.00 H new ATOM 189 N THR A 65 -8.818 -6.199 0.138 1.00 0.00 N ATOM 190 CA THR A 65 -9.916 -5.804 -0.734 1.00 0.00 C ATOM 191 C THR A 65 -9.466 -4.755 -1.744 1.00 0.00 C ATOM 192 O THR A 65 -9.906 -4.757 -2.894 1.00 0.00 O ATOM 193 CB THR A 65 -11.103 -5.245 0.075 1.00 0.00 C ATOM 194 OG1 THR A 65 -10.664 -4.164 0.905 1.00 0.00 O ATOM 195 CG2 THR A 65 -11.729 -6.331 0.937 1.00 0.00 C ATOM 0 H THR A 65 -8.992 -6.045 1.131 1.00 0.00 H new ATOM 0 HA THR A 65 -10.237 -6.701 -1.264 1.00 0.00 H new ATOM 0 HB THR A 65 -11.854 -4.882 -0.627 1.00 0.00 H new ATOM 0 HG1 THR A 65 -11.424 -3.813 1.414 1.00 0.00 H new ATOM 0 HG21 THR A 65 -12.564 -5.913 1.499 1.00 0.00 H new ATOM 0 HG22 THR A 65 -12.088 -7.139 0.300 1.00 0.00 H new ATOM 0 HG23 THR A 65 -10.984 -6.720 1.631 1.00 0.00 H new ATOM 203 N CYS A 66 -8.586 -3.860 -1.308 1.00 0.00 N ATOM 204 CA CYS A 66 -8.076 -2.804 -2.175 1.00 0.00 C ATOM 205 C CYS A 66 -7.034 -3.354 -3.145 1.00 0.00 C ATOM 206 O CYS A 66 -7.258 -3.394 -4.355 1.00 0.00 O ATOM 207 CB CYS A 66 -7.465 -1.679 -1.337 1.00 0.00 C ATOM 208 SG CYS A 66 -7.135 -0.151 -2.272 1.00 0.00 S ATOM 0 H CYS A 66 -8.211 -3.845 -0.360 1.00 0.00 H new ATOM 0 HA CYS A 66 -8.911 -2.406 -2.752 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -8.138 -1.449 -0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -6.532 -2.033 -0.898 1.00 0.00 H new ATOM 0 HG CYS A 66 -5.851 0.011 -2.400 1.00 0.00 H new ATOM 213 N ARG A 67 -5.895 -3.775 -2.605 1.00 0.00 N ATOM 214 CA ARG A 67 -4.818 -4.321 -3.422 1.00 0.00 C ATOM 215 C ARG A 67 -4.667 -3.532 -4.720 1.00 0.00 C ATOM 216 O ARG A 67 -4.507 -4.110 -5.794 1.00 0.00 O ATOM 217 CB ARG A 67 -5.084 -5.794 -3.737 1.00 0.00 C ATOM 218 CG ARG A 67 -4.915 -6.713 -2.538 1.00 0.00 C ATOM 219 CD ARG A 67 -3.447 -6.942 -2.215 1.00 0.00 C ATOM 220 NE ARG A 67 -2.789 -7.776 -3.217 1.00 0.00 N ATOM 221 CZ ARG A 67 -2.821 -9.104 -3.203 1.00 0.00 C ATOM 222 NH1 ARG A 67 -3.474 -9.745 -2.244 1.00 0.00 N ATOM 223 NH2 ARG A 67 -2.197 -9.794 -4.150 1.00 0.00 N ATOM 0 H ARG A 67 -5.694 -3.748 -1.605 1.00 0.00 H new ATOM 0 HA ARG A 67 -3.890 -4.239 -2.856 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -6.098 -5.897 -4.123 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.407 -6.115 -4.529 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.416 -6.280 -1.672 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.398 -7.669 -2.740 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.936 -5.981 -2.151 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.361 -7.415 -1.237 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.277 -7.314 -3.968 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.954 -9.219 -1.514 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -3.497 -10.765 -2.236 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -1.692 -9.305 -4.889 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -2.222 -10.814 -4.138 1.00 0.00 H new ATOM 237 N ALA A 68 -4.719 -2.209 -4.611 1.00 0.00 N ATOM 238 CA ALA A 68 -4.586 -1.341 -5.774 1.00 0.00 C ATOM 239 C ALA A 68 -3.134 -0.926 -5.987 1.00 0.00 C ATOM 240 O ALA A 68 -2.473 -0.448 -5.065 1.00 0.00 O ATOM 241 CB ALA A 68 -5.471 -0.112 -5.620 1.00 0.00 C ATOM 0 H ALA A 68 -4.852 -1.715 -3.729 1.00 0.00 H new ATOM 0 HA ALA A 68 -4.909 -1.900 -6.652 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -5.361 0.527 -6.496 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -6.512 -0.422 -5.525 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.175 0.440 -4.728 1.00 0.00 H new ATOM 247 N VAL A 69 -2.643 -1.112 -7.208 1.00 0.00 N ATOM 248 CA VAL A 69 -1.269 -0.756 -7.542 1.00 0.00 C ATOM 249 C VAL A 69 -1.015 0.730 -7.315 1.00 0.00 C ATOM 250 O VAL A 69 -1.890 1.564 -7.553 1.00 0.00 O ATOM 251 CB VAL A 69 -0.939 -1.105 -9.005 1.00 0.00 C ATOM 252 CG1 VAL A 69 -1.920 -0.429 -9.950 1.00 0.00 C ATOM 253 CG2 VAL A 69 0.492 -0.709 -9.337 1.00 0.00 C ATOM 0 H VAL A 69 -3.176 -1.507 -7.982 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.623 -1.336 -6.883 1.00 0.00 H new ATOM 0 HB VAL A 69 -1.033 -2.183 -9.133 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -1.671 -0.687 -10.979 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -2.932 -0.766 -9.726 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -1.861 0.652 -9.823 1.00 0.00 H new ATOM 0 HG21 VAL A 69 0.708 -0.963 -10.375 1.00 0.00 H new ATOM 0 HG22 VAL A 69 0.615 0.364 -9.193 1.00 0.00 H new ATOM 0 HG23 VAL A 69 1.179 -1.244 -8.682 1.00 0.00 H new ATOM 263 N LEU A 70 0.188 1.055 -6.855 1.00 0.00 N ATOM 264 CA LEU A 70 0.558 2.442 -6.596 1.00 0.00 C ATOM 265 C LEU A 70 0.366 3.299 -7.843 1.00 0.00 C ATOM 266 O LEU A 70 0.556 2.831 -8.965 1.00 0.00 O ATOM 267 CB LEU A 70 2.012 2.524 -6.127 1.00 0.00 C ATOM 268 CG LEU A 70 2.649 3.913 -6.153 1.00 0.00 C ATOM 269 CD1 LEU A 70 2.180 4.738 -4.965 1.00 0.00 C ATOM 270 CD2 LEU A 70 4.167 3.804 -6.163 1.00 0.00 C ATOM 0 H LEU A 70 0.923 0.378 -6.654 1.00 0.00 H new ATOM 0 HA LEU A 70 -0.093 2.825 -5.810 1.00 0.00 H new ATOM 0 HB2 LEU A 70 2.066 2.141 -5.108 1.00 0.00 H new ATOM 0 HB3 LEU A 70 2.611 1.860 -6.750 1.00 0.00 H new ATOM 0 HG LEU A 70 2.335 4.418 -7.066 1.00 0.00 H new ATOM 0 HD11 LEU A 70 2.644 5.724 -5.001 1.00 0.00 H new ATOM 0 HD12 LEU A 70 1.096 4.846 -5.002 1.00 0.00 H new ATOM 0 HD13 LEU A 70 2.463 4.237 -4.039 1.00 0.00 H new ATOM 0 HD21 LEU A 70 4.603 4.803 -6.182 1.00 0.00 H new ATOM 0 HD22 LEU A 70 4.500 3.279 -5.268 1.00 0.00 H new ATOM 0 HD23 LEU A 70 4.486 3.252 -7.047 1.00 0.00 H new ATOM 282 N ASN A 71 -0.011 4.557 -7.638 1.00 0.00 N ATOM 283 CA ASN A 71 -0.227 5.480 -8.746 1.00 0.00 C ATOM 284 C ASN A 71 0.334 6.861 -8.422 1.00 0.00 C ATOM 285 O ASN A 71 0.486 7.240 -7.260 1.00 0.00 O ATOM 286 CB ASN A 71 -1.720 5.587 -9.065 1.00 0.00 C ATOM 287 CG ASN A 71 -2.566 5.757 -7.818 1.00 0.00 C ATOM 288 OD1 ASN A 71 -2.533 6.803 -7.169 1.00 0.00 O ATOM 289 ND2 ASN A 71 -3.331 4.726 -7.477 1.00 0.00 N ATOM 0 H ASN A 71 -0.173 4.960 -6.715 1.00 0.00 H new ATOM 0 HA ASN A 71 0.298 5.089 -9.618 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -1.887 6.433 -9.732 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -2.040 4.692 -9.599 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -3.923 4.782 -6.648 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -3.327 3.878 -8.044 1.00 0.00 H new ATOM 296 N PRO A 72 0.651 7.633 -9.472 1.00 0.00 N ATOM 297 CA PRO A 72 1.200 8.984 -9.324 1.00 0.00 C ATOM 298 C PRO A 72 0.171 9.972 -8.784 1.00 0.00 C ATOM 299 O PRO A 72 0.449 11.165 -8.654 1.00 0.00 O ATOM 300 CB PRO A 72 1.604 9.361 -10.752 1.00 0.00 C ATOM 301 CG PRO A 72 0.724 8.535 -11.625 1.00 0.00 C ATOM 302 CD PRO A 72 0.497 7.246 -10.884 1.00 0.00 C ATOM 0 HA PRO A 72 2.024 9.013 -8.611 1.00 0.00 H new ATOM 0 HB2 PRO A 72 1.458 10.425 -10.937 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.657 9.147 -10.935 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -0.220 9.044 -11.821 1.00 0.00 H new ATOM 0 HG3 PRO A 72 1.194 8.352 -12.591 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -0.494 6.837 -11.083 1.00 0.00 H new ATOM 0 HD3 PRO A 72 1.220 6.484 -11.173 1.00 0.00 H new ATOM 310 N LEU A 73 -1.017 9.468 -8.470 1.00 0.00 N ATOM 311 CA LEU A 73 -2.088 10.307 -7.943 1.00 0.00 C ATOM 312 C LEU A 73 -2.125 10.249 -6.419 1.00 0.00 C ATOM 313 O LEU A 73 -2.442 11.239 -5.758 1.00 0.00 O ATOM 314 CB LEU A 73 -3.437 9.865 -8.514 1.00 0.00 C ATOM 315 CG LEU A 73 -3.673 10.173 -9.993 1.00 0.00 C ATOM 316 CD1 LEU A 73 -4.670 9.192 -10.590 1.00 0.00 C ATOM 317 CD2 LEU A 73 -4.159 11.604 -10.170 1.00 0.00 C ATOM 0 H LEU A 73 -1.263 8.483 -8.571 1.00 0.00 H new ATOM 0 HA LEU A 73 -1.892 11.336 -8.245 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.536 8.790 -8.367 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -4.228 10.340 -7.934 1.00 0.00 H new ATOM 0 HG LEU A 73 -2.726 10.065 -10.522 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -4.825 9.427 -11.643 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -4.282 8.178 -10.498 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -5.618 9.268 -10.058 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -4.321 11.805 -11.229 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -5.094 11.740 -9.627 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -3.410 12.293 -9.781 1.00 0.00 H new ATOM 329 N CYS A 74 -1.796 9.086 -5.869 1.00 0.00 N ATOM 330 CA CYS A 74 -1.790 8.899 -4.422 1.00 0.00 C ATOM 331 C CYS A 74 -0.998 10.006 -3.734 1.00 0.00 C ATOM 332 O CYS A 74 -0.287 10.770 -4.387 1.00 0.00 O ATOM 333 CB CYS A 74 -1.199 7.535 -4.065 1.00 0.00 C ATOM 334 SG CYS A 74 -2.274 6.137 -4.464 1.00 0.00 S ATOM 0 H CYS A 74 -1.530 8.258 -6.402 1.00 0.00 H new ATOM 0 HA CYS A 74 -2.821 8.943 -4.071 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -0.252 7.413 -4.590 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -0.976 7.515 -2.998 1.00 0.00 H new ATOM 0 HG CYS A 74 -2.935 6.395 -5.554 1.00 0.00 H new ATOM 340 N GLN A 75 -1.127 10.087 -2.414 1.00 0.00 N ATOM 341 CA GLN A 75 -0.424 11.102 -1.639 1.00 0.00 C ATOM 342 C GLN A 75 0.807 10.513 -0.959 1.00 0.00 C ATOM 343 O GLN A 75 0.713 9.931 0.123 1.00 0.00 O ATOM 344 CB GLN A 75 -1.357 11.711 -0.591 1.00 0.00 C ATOM 345 CG GLN A 75 -0.648 12.131 0.686 1.00 0.00 C ATOM 346 CD GLN A 75 -1.284 13.343 1.336 1.00 0.00 C ATOM 347 OE1 GLN A 75 -0.970 14.483 0.992 1.00 0.00 O ATOM 348 NE2 GLN A 75 -2.185 13.104 2.282 1.00 0.00 N ATOM 0 H GLN A 75 -1.712 9.462 -1.859 1.00 0.00 H new ATOM 0 HA GLN A 75 -0.098 11.884 -2.324 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -1.856 12.579 -1.022 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.134 10.987 -0.344 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -0.655 11.300 1.391 1.00 0.00 H new ATOM 0 HG3 GLN A 75 0.396 12.350 0.462 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.415 12.143 2.536 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -2.647 13.881 2.755 1.00 0.00 H new ATOM 357 N VAL A 76 1.962 10.666 -1.599 1.00 0.00 N ATOM 358 CA VAL A 76 3.212 10.149 -1.056 1.00 0.00 C ATOM 359 C VAL A 76 4.151 11.284 -0.662 1.00 0.00 C ATOM 360 O VAL A 76 4.425 12.182 -1.459 1.00 0.00 O ATOM 361 CB VAL A 76 3.928 9.233 -2.067 1.00 0.00 C ATOM 362 CG1 VAL A 76 4.075 9.932 -3.410 1.00 0.00 C ATOM 363 CG2 VAL A 76 5.284 8.803 -1.528 1.00 0.00 C ATOM 0 H VAL A 76 2.058 11.144 -2.495 1.00 0.00 H new ATOM 0 HA VAL A 76 2.956 9.569 -0.170 1.00 0.00 H new ATOM 0 HB VAL A 76 3.322 8.339 -2.215 1.00 0.00 H new ATOM 0 HG11 VAL A 76 4.583 9.270 -4.111 1.00 0.00 H new ATOM 0 HG12 VAL A 76 3.088 10.184 -3.799 1.00 0.00 H new ATOM 0 HG13 VAL A 76 4.659 10.844 -3.284 1.00 0.00 H new ATOM 0 HG21 VAL A 76 5.776 8.157 -2.255 1.00 0.00 H new ATOM 0 HG22 VAL A 76 5.901 9.684 -1.350 1.00 0.00 H new ATOM 0 HG23 VAL A 76 5.148 8.260 -0.593 1.00 0.00 H new ATOM 373 N ASP A 77 4.641 11.238 0.571 1.00 0.00 N ATOM 374 CA ASP A 77 5.551 12.262 1.071 1.00 0.00 C ATOM 375 C ASP A 77 6.939 11.680 1.321 1.00 0.00 C ATOM 376 O ASP A 77 7.289 11.345 2.453 1.00 0.00 O ATOM 377 CB ASP A 77 5.003 12.877 2.360 1.00 0.00 C ATOM 378 CG ASP A 77 5.464 14.307 2.561 1.00 0.00 C ATOM 379 OD1 ASP A 77 5.393 15.094 1.595 1.00 0.00 O ATOM 380 OD2 ASP A 77 5.897 14.639 3.685 1.00 0.00 O ATOM 0 H ASP A 77 4.424 10.502 1.243 1.00 0.00 H new ATOM 0 HA ASP A 77 5.634 13.041 0.313 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.914 12.849 2.338 1.00 0.00 H new ATOM 0 HB3 ASP A 77 5.320 12.273 3.210 1.00 0.00 H new ATOM 385 N TYR A 78 7.726 11.563 0.257 1.00 0.00 N ATOM 386 CA TYR A 78 9.075 11.018 0.360 1.00 0.00 C ATOM 387 C TYR A 78 9.732 11.436 1.671 1.00 0.00 C ATOM 388 O TYR A 78 10.561 10.711 2.222 1.00 0.00 O ATOM 389 CB TYR A 78 9.927 11.484 -0.822 1.00 0.00 C ATOM 390 CG TYR A 78 9.794 10.607 -2.047 1.00 0.00 C ATOM 391 CD1 TYR A 78 8.544 10.258 -2.543 1.00 0.00 C ATOM 392 CD2 TYR A 78 10.918 10.127 -2.707 1.00 0.00 C ATOM 393 CE1 TYR A 78 8.417 9.456 -3.662 1.00 0.00 C ATOM 394 CE2 TYR A 78 10.801 9.326 -3.827 1.00 0.00 C ATOM 395 CZ TYR A 78 9.549 8.993 -4.300 1.00 0.00 C ATOM 396 OH TYR A 78 9.429 8.195 -5.414 1.00 0.00 O ATOM 0 H TYR A 78 7.453 11.838 -0.687 1.00 0.00 H new ATOM 0 HA TYR A 78 9.003 9.931 0.341 1.00 0.00 H new ATOM 0 HB2 TYR A 78 9.644 12.504 -1.083 1.00 0.00 H new ATOM 0 HB3 TYR A 78 10.973 11.511 -0.517 1.00 0.00 H new ATOM 0 HD1 TYR A 78 7.656 10.620 -2.046 1.00 0.00 H new ATOM 0 HD2 TYR A 78 11.900 10.384 -2.339 1.00 0.00 H new ATOM 0 HE1 TYR A 78 7.438 9.194 -4.034 1.00 0.00 H new ATOM 0 HE2 TYR A 78 11.685 8.963 -4.329 1.00 0.00 H new ATOM 0 HH TYR A 78 10.321 7.956 -5.743 1.00 0.00 H new ATOM 406 N ARG A 79 9.356 12.611 2.166 1.00 0.00 N ATOM 407 CA ARG A 79 9.909 13.127 3.412 1.00 0.00 C ATOM 408 C ARG A 79 9.573 12.204 4.580 1.00 0.00 C ATOM 409 O ARG A 79 10.447 11.834 5.363 1.00 0.00 O ATOM 410 CB ARG A 79 9.373 14.533 3.689 1.00 0.00 C ATOM 411 CG ARG A 79 10.103 15.625 2.925 1.00 0.00 C ATOM 412 CD ARG A 79 9.249 16.875 2.786 1.00 0.00 C ATOM 413 NE ARG A 79 8.115 16.665 1.889 1.00 0.00 N ATOM 414 CZ ARG A 79 7.483 17.650 1.261 1.00 0.00 C ATOM 415 NH1 ARG A 79 7.872 18.906 1.431 1.00 0.00 N ATOM 416 NH2 ARG A 79 6.459 17.380 0.461 1.00 0.00 N ATOM 0 H ARG A 79 8.671 13.223 1.723 1.00 0.00 H new ATOM 0 HA ARG A 79 10.993 13.172 3.308 1.00 0.00 H new ATOM 0 HB2 ARG A 79 8.315 14.566 3.431 1.00 0.00 H new ATOM 0 HB3 ARG A 79 9.447 14.737 4.757 1.00 0.00 H new ATOM 0 HG2 ARG A 79 11.031 15.873 3.440 1.00 0.00 H new ATOM 0 HG3 ARG A 79 10.376 15.258 1.936 1.00 0.00 H new ATOM 0 HD2 ARG A 79 8.884 17.176 3.768 1.00 0.00 H new ATOM 0 HD3 ARG A 79 9.863 17.693 2.410 1.00 0.00 H new ATOM 0 HE ARG A 79 7.791 15.710 1.737 1.00 0.00 H new ATOM 0 HH11 ARG A 79 8.658 19.118 2.045 1.00 0.00 H new ATOM 0 HH12 ARG A 79 7.385 19.661 0.948 1.00 0.00 H new ATOM 0 HH21 ARG A 79 6.156 16.415 0.328 1.00 0.00 H new ATOM 0 HH22 ARG A 79 5.975 18.137 -0.021 1.00 0.00 H new ATOM 430 N ALA A 80 8.300 11.836 4.689 1.00 0.00 N ATOM 431 CA ALA A 80 7.849 10.955 5.759 1.00 0.00 C ATOM 432 C ALA A 80 7.671 9.527 5.256 1.00 0.00 C ATOM 433 O ALA A 80 6.929 8.739 5.843 1.00 0.00 O ATOM 434 CB ALA A 80 6.549 11.473 6.356 1.00 0.00 C ATOM 0 H ALA A 80 7.564 12.134 4.049 1.00 0.00 H new ATOM 0 HA ALA A 80 8.614 10.946 6.535 1.00 0.00 H new ATOM 0 HB1 ALA A 80 6.224 10.805 7.154 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.707 12.472 6.761 1.00 0.00 H new ATOM 0 HB3 ALA A 80 5.783 11.513 5.581 1.00 0.00 H new ATOM 440 N LYS A 81 8.355 9.199 4.166 1.00 0.00 N ATOM 441 CA LYS A 81 8.274 7.865 3.583 1.00 0.00 C ATOM 442 C LYS A 81 6.875 7.281 3.754 1.00 0.00 C ATOM 443 O LYS A 81 6.717 6.122 4.141 1.00 0.00 O ATOM 444 CB LYS A 81 9.306 6.939 4.230 1.00 0.00 C ATOM 445 CG LYS A 81 10.711 7.115 3.678 1.00 0.00 C ATOM 446 CD LYS A 81 11.410 8.311 4.303 1.00 0.00 C ATOM 447 CE LYS A 81 12.915 8.105 4.367 1.00 0.00 C ATOM 448 NZ LYS A 81 13.514 7.956 3.012 1.00 0.00 N ATOM 0 H LYS A 81 8.973 9.840 3.668 1.00 0.00 H new ATOM 0 HA LYS A 81 8.487 7.948 2.517 1.00 0.00 H new ATOM 0 HB2 LYS A 81 9.321 7.120 5.305 1.00 0.00 H new ATOM 0 HB3 LYS A 81 8.995 5.904 4.086 1.00 0.00 H new ATOM 0 HG2 LYS A 81 11.293 6.213 3.867 1.00 0.00 H new ATOM 0 HG3 LYS A 81 10.665 7.244 2.597 1.00 0.00 H new ATOM 0 HD2 LYS A 81 11.189 9.207 3.723 1.00 0.00 H new ATOM 0 HD3 LYS A 81 11.021 8.477 5.308 1.00 0.00 H new ATOM 0 HE2 LYS A 81 13.376 8.951 4.876 1.00 0.00 H new ATOM 0 HE3 LYS A 81 13.135 7.218 4.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 14.549 7.902 3.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 13.156 7.086 2.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 13.255 8.775 2.426 1.00 0.00 H new ATOM 462 N LEU A 82 5.862 8.089 3.462 1.00 0.00 N ATOM 463 CA LEU A 82 4.475 7.652 3.582 1.00 0.00 C ATOM 464 C LEU A 82 3.738 7.809 2.255 1.00 0.00 C ATOM 465 O LEU A 82 4.126 8.616 1.411 1.00 0.00 O ATOM 466 CB LEU A 82 3.760 8.451 4.673 1.00 0.00 C ATOM 467 CG LEU A 82 3.821 7.864 6.083 1.00 0.00 C ATOM 468 CD1 LEU A 82 3.252 8.845 7.096 1.00 0.00 C ATOM 469 CD2 LEU A 82 3.073 6.540 6.142 1.00 0.00 C ATOM 0 H LEU A 82 5.975 9.050 3.140 1.00 0.00 H new ATOM 0 HA LEU A 82 4.475 6.597 3.854 1.00 0.00 H new ATOM 0 HB2 LEU A 82 4.186 9.454 4.700 1.00 0.00 H new ATOM 0 HB3 LEU A 82 2.713 8.557 4.390 1.00 0.00 H new ATOM 0 HG LEU A 82 4.866 7.680 6.334 1.00 0.00 H new ATOM 0 HD11 LEU A 82 3.304 8.409 8.094 1.00 0.00 H new ATOM 0 HD12 LEU A 82 3.831 9.768 7.073 1.00 0.00 H new ATOM 0 HD13 LEU A 82 2.213 9.062 6.849 1.00 0.00 H new ATOM 0 HD21 LEU A 82 3.127 6.136 7.153 1.00 0.00 H new ATOM 0 HD22 LEU A 82 2.030 6.699 5.870 1.00 0.00 H new ATOM 0 HD23 LEU A 82 3.526 5.835 5.445 1.00 0.00 H new ATOM 481 N TRP A 83 2.673 7.035 2.081 1.00 0.00 N ATOM 482 CA TRP A 83 1.881 7.090 0.858 1.00 0.00 C ATOM 483 C TRP A 83 0.440 6.668 1.124 1.00 0.00 C ATOM 484 O TRP A 83 0.172 5.511 1.448 1.00 0.00 O ATOM 485 CB TRP A 83 2.498 6.192 -0.215 1.00 0.00 C ATOM 486 CG TRP A 83 2.497 4.739 0.153 1.00 0.00 C ATOM 487 CD1 TRP A 83 3.231 4.142 1.139 1.00 0.00 C ATOM 488 CD2 TRP A 83 1.726 3.700 -0.460 1.00 0.00 C ATOM 489 NE1 TRP A 83 2.963 2.795 1.174 1.00 0.00 N ATOM 490 CE2 TRP A 83 2.043 2.499 0.204 1.00 0.00 C ATOM 491 CE3 TRP A 83 0.798 3.667 -1.505 1.00 0.00 C ATOM 492 CZ2 TRP A 83 1.464 1.281 -0.144 1.00 0.00 C ATOM 493 CZ3 TRP A 83 0.225 2.458 -1.849 1.00 0.00 C ATOM 494 CH2 TRP A 83 0.559 1.278 -1.170 1.00 0.00 C ATOM 0 H TRP A 83 2.338 6.362 2.771 1.00 0.00 H new ATOM 0 HA TRP A 83 1.879 8.120 0.502 1.00 0.00 H new ATOM 0 HB2 TRP A 83 1.950 6.323 -1.148 1.00 0.00 H new ATOM 0 HB3 TRP A 83 3.523 6.512 -0.400 1.00 0.00 H new ATOM 0 HD1 TRP A 83 3.920 4.654 1.794 1.00 0.00 H new ATOM 0 HE1 TRP A 83 3.382 2.124 1.818 1.00 0.00 H new ATOM 0 HE3 TRP A 83 0.534 4.571 -2.034 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 1.720 0.371 0.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -0.493 2.421 -2.655 1.00 0.00 H new ATOM 0 HH2 TRP A 83 0.093 0.349 -1.462 1.00 0.00 H new ATOM 505 N ALA A 84 -0.484 7.613 0.985 1.00 0.00 N ATOM 506 CA ALA A 84 -1.898 7.338 1.208 1.00 0.00 C ATOM 507 C ALA A 84 -2.576 6.871 -0.076 1.00 0.00 C ATOM 508 O ALA A 84 -2.296 7.383 -1.160 1.00 0.00 O ATOM 509 CB ALA A 84 -2.596 8.573 1.756 1.00 0.00 C ATOM 0 H ALA A 84 -0.279 8.576 0.719 1.00 0.00 H new ATOM 0 HA ALA A 84 -1.975 6.535 1.941 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -3.651 8.353 1.918 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -2.136 8.861 2.701 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -2.501 9.391 1.042 1.00 0.00 H new ATOM 515 N CYS A 85 -3.469 5.895 0.053 1.00 0.00 N ATOM 516 CA CYS A 85 -4.186 5.357 -1.096 1.00 0.00 C ATOM 517 C CYS A 85 -5.178 6.379 -1.645 1.00 0.00 C ATOM 518 O CYS A 85 -5.697 7.215 -0.906 1.00 0.00 O ATOM 519 CB CYS A 85 -4.922 4.073 -0.710 1.00 0.00 C ATOM 520 SG CYS A 85 -5.106 2.881 -2.075 1.00 0.00 S ATOM 0 H CYS A 85 -3.713 5.461 0.943 1.00 0.00 H new ATOM 0 HA CYS A 85 -3.457 5.130 -1.873 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -4.386 3.592 0.108 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -5.911 4.333 -0.334 1.00 0.00 H new ATOM 0 HG CYS A 85 -5.914 1.929 -1.714 1.00 0.00 H new ATOM 525 N ASN A 86 -5.435 6.305 -2.947 1.00 0.00 N ATOM 526 CA ASN A 86 -6.364 7.224 -3.595 1.00 0.00 C ATOM 527 C ASN A 86 -7.776 6.646 -3.615 1.00 0.00 C ATOM 528 O ASN A 86 -8.749 7.363 -3.847 1.00 0.00 O ATOM 529 CB ASN A 86 -5.904 7.524 -5.023 1.00 0.00 C ATOM 530 CG ASN A 86 -6.038 6.322 -5.939 1.00 0.00 C ATOM 531 OD1 ASN A 86 -5.668 5.206 -5.574 1.00 0.00 O ATOM 532 ND2 ASN A 86 -6.569 6.546 -7.135 1.00 0.00 N ATOM 0 H ASN A 86 -5.014 5.619 -3.573 1.00 0.00 H new ATOM 0 HA ASN A 86 -6.378 8.151 -3.022 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -6.490 8.350 -5.425 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -4.864 7.850 -5.006 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -6.684 5.776 -7.794 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -6.862 7.488 -7.395 1.00 0.00 H new ATOM 539 N PHE A 87 -7.880 5.344 -3.370 1.00 0.00 N ATOM 540 CA PHE A 87 -9.172 4.669 -3.359 1.00 0.00 C ATOM 541 C PHE A 87 -9.641 4.413 -1.930 1.00 0.00 C ATOM 542 O PHE A 87 -10.532 5.096 -1.425 1.00 0.00 O ATOM 543 CB PHE A 87 -9.087 3.346 -4.125 1.00 0.00 C ATOM 544 CG PHE A 87 -8.895 3.521 -5.604 1.00 0.00 C ATOM 545 CD1 PHE A 87 -9.950 3.919 -6.410 1.00 0.00 C ATOM 546 CD2 PHE A 87 -7.661 3.288 -6.188 1.00 0.00 C ATOM 547 CE1 PHE A 87 -9.776 4.080 -7.772 1.00 0.00 C ATOM 548 CE2 PHE A 87 -7.481 3.448 -7.550 1.00 0.00 C ATOM 549 CZ PHE A 87 -8.540 3.845 -8.342 1.00 0.00 C ATOM 0 H PHE A 87 -7.085 4.735 -3.176 1.00 0.00 H new ATOM 0 HA PHE A 87 -9.897 5.319 -3.849 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -8.261 2.757 -3.727 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -9.999 2.775 -3.950 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -10.918 4.105 -5.969 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -6.829 2.978 -5.573 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -10.606 4.389 -8.390 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -6.514 3.263 -7.993 1.00 0.00 H new ATOM 0 HZ PHE A 87 -8.402 3.972 -9.406 1.00 0.00 H new ATOM 559 N CYS A 88 -9.034 3.423 -1.283 1.00 0.00 N ATOM 560 CA CYS A 88 -9.388 3.075 0.088 1.00 0.00 C ATOM 561 C CYS A 88 -8.995 4.190 1.052 1.00 0.00 C ATOM 562 O CYS A 88 -9.504 4.266 2.170 1.00 0.00 O ATOM 563 CB CYS A 88 -8.705 1.768 0.496 1.00 0.00 C ATOM 564 SG CYS A 88 -6.947 1.955 0.937 1.00 0.00 S ATOM 0 H CYS A 88 -8.295 2.848 -1.686 1.00 0.00 H new ATOM 0 HA CYS A 88 -10.469 2.943 0.136 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -9.238 1.341 1.345 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -8.789 1.055 -0.324 1.00 0.00 H new ATOM 0 HG CYS A 88 -6.266 0.968 0.435 1.00 0.00 H new ATOM 569 N TYR A 89 -8.087 5.053 0.610 1.00 0.00 N ATOM 570 CA TYR A 89 -7.624 6.164 1.433 1.00 0.00 C ATOM 571 C TYR A 89 -6.962 5.656 2.711 1.00 0.00 C ATOM 572 O TYR A 89 -7.285 6.105 3.810 1.00 0.00 O ATOM 573 CB TYR A 89 -8.791 7.088 1.783 1.00 0.00 C ATOM 574 CG TYR A 89 -9.299 7.894 0.608 1.00 0.00 C ATOM 575 CD1 TYR A 89 -8.489 8.836 -0.015 1.00 0.00 C ATOM 576 CD2 TYR A 89 -10.587 7.714 0.122 1.00 0.00 C ATOM 577 CE1 TYR A 89 -8.948 9.575 -1.088 1.00 0.00 C ATOM 578 CE2 TYR A 89 -11.055 8.447 -0.951 1.00 0.00 C ATOM 579 CZ TYR A 89 -10.232 9.376 -1.553 1.00 0.00 C ATOM 580 OH TYR A 89 -10.694 10.110 -2.621 1.00 0.00 O ATOM 0 H TYR A 89 -7.657 5.005 -0.314 1.00 0.00 H new ATOM 0 HA TYR A 89 -6.885 6.724 0.860 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -9.609 6.490 2.184 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -8.479 7.771 2.573 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -7.483 8.993 0.346 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -11.234 6.988 0.591 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -8.306 10.304 -1.560 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -12.060 8.294 -1.317 1.00 0.00 H new ATOM 0 HH TYR A 89 -11.616 9.848 -2.824 1.00 0.00 H new ATOM 590 N GLN A 90 -6.035 4.717 2.556 1.00 0.00 N ATOM 591 CA GLN A 90 -5.327 4.147 3.696 1.00 0.00 C ATOM 592 C GLN A 90 -3.856 4.548 3.680 1.00 0.00 C ATOM 593 O GLN A 90 -3.153 4.326 2.694 1.00 0.00 O ATOM 594 CB GLN A 90 -5.452 2.622 3.691 1.00 0.00 C ATOM 595 CG GLN A 90 -4.657 1.943 4.794 1.00 0.00 C ATOM 596 CD GLN A 90 -5.025 2.448 6.175 1.00 0.00 C ATOM 597 OE1 GLN A 90 -5.995 3.189 6.339 1.00 0.00 O ATOM 598 NE2 GLN A 90 -4.252 2.049 7.178 1.00 0.00 N ATOM 0 H GLN A 90 -5.757 4.335 1.652 1.00 0.00 H new ATOM 0 HA GLN A 90 -5.782 4.539 4.606 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -6.503 2.352 3.793 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -5.117 2.241 2.726 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -4.825 0.867 4.748 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -3.593 2.107 4.623 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -3.458 1.435 6.997 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -4.452 2.357 8.130 1.00 0.00 H new ATOM 607 N ARG A 91 -3.398 5.141 4.778 1.00 0.00 N ATOM 608 CA ARG A 91 -2.010 5.575 4.889 1.00 0.00 C ATOM 609 C ARG A 91 -1.089 4.389 5.157 1.00 0.00 C ATOM 610 O ARG A 91 -1.215 3.711 6.176 1.00 0.00 O ATOM 611 CB ARG A 91 -1.865 6.610 6.006 1.00 0.00 C ATOM 612 CG ARG A 91 -2.227 8.023 5.578 1.00 0.00 C ATOM 613 CD ARG A 91 -1.767 9.050 6.601 1.00 0.00 C ATOM 614 NE ARG A 91 -2.188 10.403 6.245 1.00 0.00 N ATOM 615 CZ ARG A 91 -3.379 10.905 6.550 1.00 0.00 C ATOM 616 NH1 ARG A 91 -4.263 10.171 7.212 1.00 0.00 N ATOM 617 NH2 ARG A 91 -3.689 12.145 6.192 1.00 0.00 N ATOM 0 H ARG A 91 -3.967 5.332 5.603 1.00 0.00 H new ATOM 0 HA ARG A 91 -1.721 6.030 3.942 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -2.499 6.319 6.844 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -0.836 6.601 6.367 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -1.770 8.240 4.612 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -3.306 8.099 5.445 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -2.169 8.791 7.581 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -0.681 9.018 6.684 1.00 0.00 H new ATOM 0 HE ARG A 91 -1.532 10.994 5.735 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -4.029 9.218 7.489 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -5.177 10.560 7.445 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -3.012 12.713 5.682 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -4.604 12.530 6.427 1.00 0.00 H new ATOM 631 N ASN A 92 -0.164 4.144 4.235 1.00 0.00 N ATOM 632 CA ASN A 92 0.778 3.039 4.372 1.00 0.00 C ATOM 633 C ASN A 92 2.217 3.544 4.348 1.00 0.00 C ATOM 634 O ASN A 92 2.465 4.730 4.130 1.00 0.00 O ATOM 635 CB ASN A 92 0.565 2.018 3.252 1.00 0.00 C ATOM 636 CG ASN A 92 -0.896 1.653 3.073 1.00 0.00 C ATOM 637 OD1 ASN A 92 -1.461 0.900 3.866 1.00 0.00 O ATOM 638 ND2 ASN A 92 -1.515 2.188 2.027 1.00 0.00 N ATOM 0 H ASN A 92 -0.046 4.696 3.385 1.00 0.00 H new ATOM 0 HA ASN A 92 0.597 2.558 5.333 1.00 0.00 H new ATOM 0 HB2 ASN A 92 0.953 2.422 2.317 1.00 0.00 H new ATOM 0 HB3 ASN A 92 1.138 1.117 3.472 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -2.499 1.980 1.855 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -1.007 2.807 1.396 1.00 0.00 H new ATOM 645 N GLN A 93 3.161 2.636 4.571 1.00 0.00 N ATOM 646 CA GLN A 93 4.576 2.990 4.575 1.00 0.00 C ATOM 647 C GLN A 93 5.306 2.328 3.411 1.00 0.00 C ATOM 648 O GLN A 93 4.919 1.252 2.954 1.00 0.00 O ATOM 649 CB GLN A 93 5.223 2.578 5.898 1.00 0.00 C ATOM 650 CG GLN A 93 5.163 3.658 6.967 1.00 0.00 C ATOM 651 CD GLN A 93 6.375 4.568 6.946 1.00 0.00 C ATOM 652 OE1 GLN A 93 7.120 4.606 5.967 1.00 0.00 O ATOM 653 NE2 GLN A 93 6.579 5.307 8.030 1.00 0.00 N ATOM 0 H GLN A 93 2.972 1.650 4.751 1.00 0.00 H new ATOM 0 HA GLN A 93 4.654 4.071 4.462 1.00 0.00 H new ATOM 0 HB2 GLN A 93 4.728 1.681 6.271 1.00 0.00 H new ATOM 0 HB3 GLN A 93 6.265 2.315 5.717 1.00 0.00 H new ATOM 0 HG2 GLN A 93 4.262 4.255 6.824 1.00 0.00 H new ATOM 0 HG3 GLN A 93 5.082 3.189 7.948 1.00 0.00 H new ATOM 0 HE21 GLN A 93 5.936 5.244 8.819 1.00 0.00 H new ATOM 0 HE22 GLN A 93 7.379 5.938 8.074 1.00 0.00 H new ATOM 662 N PHE A 94 6.362 2.978 2.934 1.00 0.00 N ATOM 663 CA PHE A 94 7.146 2.453 1.822 1.00 0.00 C ATOM 664 C PHE A 94 7.599 1.023 2.104 1.00 0.00 C ATOM 665 O PHE A 94 7.920 0.658 3.235 1.00 0.00 O ATOM 666 CB PHE A 94 8.362 3.344 1.562 1.00 0.00 C ATOM 667 CG PHE A 94 8.114 4.410 0.532 1.00 0.00 C ATOM 668 CD1 PHE A 94 7.632 5.654 0.906 1.00 0.00 C ATOM 669 CD2 PHE A 94 8.363 4.167 -0.809 1.00 0.00 C ATOM 670 CE1 PHE A 94 7.404 6.637 -0.039 1.00 0.00 C ATOM 671 CE2 PHE A 94 8.137 5.146 -1.758 1.00 0.00 C ATOM 672 CZ PHE A 94 7.656 6.382 -1.372 1.00 0.00 C ATOM 0 H PHE A 94 6.695 3.870 3.300 1.00 0.00 H new ATOM 0 HA PHE A 94 6.513 2.447 0.934 1.00 0.00 H new ATOM 0 HB2 PHE A 94 8.663 3.816 2.497 1.00 0.00 H new ATOM 0 HB3 PHE A 94 9.196 2.722 1.236 1.00 0.00 H new ATOM 0 HD1 PHE A 94 7.432 5.858 1.948 1.00 0.00 H new ATOM 0 HD2 PHE A 94 8.738 3.202 -1.116 1.00 0.00 H new ATOM 0 HE1 PHE A 94 7.029 7.603 0.265 1.00 0.00 H new ATOM 0 HE2 PHE A 94 8.336 4.945 -2.800 1.00 0.00 H new ATOM 0 HZ PHE A 94 7.477 7.148 -2.112 1.00 0.00 H new ATOM 682 N PRO A 95 7.627 0.194 1.050 1.00 0.00 N ATOM 683 CA PRO A 95 8.040 -1.209 1.158 1.00 0.00 C ATOM 684 C PRO A 95 9.532 -1.354 1.436 1.00 0.00 C ATOM 685 O PRO A 95 10.302 -0.398 1.340 1.00 0.00 O ATOM 686 CB PRO A 95 7.693 -1.787 -0.216 1.00 0.00 C ATOM 687 CG PRO A 95 7.722 -0.617 -1.138 1.00 0.00 C ATOM 688 CD PRO A 95 7.258 0.561 -0.327 1.00 0.00 C ATOM 0 HA PRO A 95 7.546 -1.717 1.986 1.00 0.00 H new ATOM 0 HB2 PRO A 95 8.413 -2.547 -0.519 1.00 0.00 H new ATOM 0 HB3 PRO A 95 6.712 -2.262 -0.209 1.00 0.00 H new ATOM 0 HG2 PRO A 95 8.727 -0.452 -1.527 1.00 0.00 H new ATOM 0 HG3 PRO A 95 7.071 -0.781 -1.997 1.00 0.00 H new ATOM 0 HD2 PRO A 95 7.747 1.483 -0.642 1.00 0.00 H new ATOM 0 HD3 PRO A 95 6.184 0.719 -0.427 1.00 0.00 H new ATOM 696 N PRO A 96 9.952 -2.578 1.788 1.00 0.00 N ATOM 697 CA PRO A 96 11.356 -2.878 2.086 1.00 0.00 C ATOM 698 C PRO A 96 12.236 -2.827 0.842 1.00 0.00 C ATOM 699 O PRO A 96 13.442 -2.595 0.932 1.00 0.00 O ATOM 700 CB PRO A 96 11.304 -4.301 2.646 1.00 0.00 C ATOM 701 CG PRO A 96 10.072 -4.896 2.056 1.00 0.00 C ATOM 702 CD PRO A 96 9.090 -3.764 1.922 1.00 0.00 C ATOM 0 HA PRO A 96 11.791 -2.151 2.772 1.00 0.00 H new ATOM 0 HB2 PRO A 96 12.191 -4.869 2.366 1.00 0.00 H new ATOM 0 HB3 PRO A 96 11.259 -4.296 3.735 1.00 0.00 H new ATOM 0 HG2 PRO A 96 10.282 -5.347 1.086 1.00 0.00 H new ATOM 0 HG3 PRO A 96 9.674 -5.684 2.695 1.00 0.00 H new ATOM 0 HD2 PRO A 96 8.445 -3.892 1.053 1.00 0.00 H new ATOM 0 HD3 PRO A 96 8.439 -3.691 2.793 1.00 0.00 H new ATOM 710 N SER A 97 11.626 -3.043 -0.319 1.00 0.00 N ATOM 711 CA SER A 97 12.355 -3.025 -1.581 1.00 0.00 C ATOM 712 C SER A 97 11.665 -2.117 -2.595 1.00 0.00 C ATOM 713 O SER A 97 10.950 -2.587 -3.480 1.00 0.00 O ATOM 714 CB SER A 97 12.474 -4.442 -2.147 1.00 0.00 C ATOM 715 OG SER A 97 13.251 -5.267 -1.296 1.00 0.00 O ATOM 0 H SER A 97 10.628 -3.233 -0.411 1.00 0.00 H new ATOM 0 HA SER A 97 13.354 -2.633 -1.389 1.00 0.00 H new ATOM 0 HB2 SER A 97 11.480 -4.873 -2.269 1.00 0.00 H new ATOM 0 HB3 SER A 97 12.929 -4.405 -3.137 1.00 0.00 H new ATOM 0 HG SER A 97 13.311 -6.167 -1.679 1.00 0.00 H new ATOM 721 N TYR A 98 11.884 -0.814 -2.458 1.00 0.00 N ATOM 722 CA TYR A 98 11.282 0.161 -3.359 1.00 0.00 C ATOM 723 C TYR A 98 12.310 0.692 -4.352 1.00 0.00 C ATOM 724 O TYR A 98 12.048 0.769 -5.552 1.00 0.00 O ATOM 725 CB TYR A 98 10.680 1.320 -2.562 1.00 0.00 C ATOM 726 CG TYR A 98 11.665 2.430 -2.270 1.00 0.00 C ATOM 727 CD1 TYR A 98 12.481 2.383 -1.146 1.00 0.00 C ATOM 728 CD2 TYR A 98 11.779 3.525 -3.117 1.00 0.00 C ATOM 729 CE1 TYR A 98 13.381 3.395 -0.875 1.00 0.00 C ATOM 730 CE2 TYR A 98 12.677 4.540 -2.855 1.00 0.00 C ATOM 731 CZ TYR A 98 13.476 4.471 -1.733 1.00 0.00 C ATOM 732 OH TYR A 98 14.372 5.482 -1.467 1.00 0.00 O ATOM 0 H TYR A 98 12.474 -0.409 -1.731 1.00 0.00 H new ATOM 0 HA TYR A 98 10.489 -0.338 -3.916 1.00 0.00 H new ATOM 0 HB2 TYR A 98 9.836 1.731 -3.116 1.00 0.00 H new ATOM 0 HB3 TYR A 98 10.287 0.937 -1.620 1.00 0.00 H new ATOM 0 HD1 TYR A 98 12.410 1.541 -0.473 1.00 0.00 H new ATOM 0 HD2 TYR A 98 11.154 3.583 -3.996 1.00 0.00 H new ATOM 0 HE1 TYR A 98 14.007 3.344 0.004 1.00 0.00 H new ATOM 0 HE2 TYR A 98 12.754 5.384 -3.525 1.00 0.00 H new ATOM 0 HH TYR A 98 14.314 6.163 -2.169 1.00 0.00 H new