USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 305 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 61 CYS SG : rot 134:sc= 0.665 USER MOD Set 1.2: A 66 CYS SG : rot -110:sc= -0.622 USER MOD Set 1.3: A 71 ASN : amide:sc= 0.213 K(o=0.87,f=-4.2!) USER MOD Set 1.4: A 74 CYS SG : rot 55:sc= 0.866 USER MOD Set 1.5: A 85 CYS SG : rot -168:sc= 0.676 USER MOD Set 1.6: A 86 ASN : amide:sc= 0.669 K(o=0.87,f=1.7) USER MOD Set 1.7: A 88 CYS SG : rot -136:sc= -1.6 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 -150:sc= -0.298 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+ -165:sc= -0.0271 (180deg=-0.262) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= -0.273 X(o=-0.27,f=0) USER MOD Single : A 92 ASN : amide:sc= -0.594 X(o=-0.59,f=-0.4) USER MOD Single : A 93 GLN : amide:sc= -0.0551 K(o=-0.055,f=-0.68) USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 2.184 -4.756 -3.252 1.00 0.00 N ATOM 96 CA VAL A 59 1.352 -4.318 -2.138 1.00 0.00 C ATOM 97 C VAL A 59 -0.128 -4.518 -2.446 1.00 0.00 C ATOM 98 O VAL A 59 -0.745 -3.707 -3.138 1.00 0.00 O ATOM 99 CB VAL A 59 1.599 -2.836 -1.801 1.00 0.00 C ATOM 100 CG1 VAL A 59 0.673 -2.380 -0.684 1.00 0.00 C ATOM 101 CG2 VAL A 59 3.055 -2.611 -1.423 1.00 0.00 C ATOM 0 HA VAL A 59 1.627 -4.929 -1.278 1.00 0.00 H new ATOM 0 HB VAL A 59 1.381 -2.239 -2.687 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.863 -1.330 -0.460 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.364 -2.503 -0.998 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.855 -2.980 0.208 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.211 -1.558 -1.188 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.303 -3.218 -0.552 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.696 -2.895 -2.258 1.00 0.00 H new ATOM 111 N LEU A 60 -0.693 -5.604 -1.928 1.00 0.00 N ATOM 112 CA LEU A 60 -2.102 -5.911 -2.147 1.00 0.00 C ATOM 113 C LEU A 60 -2.954 -5.420 -0.982 1.00 0.00 C ATOM 114 O LEU A 60 -2.448 -5.188 0.117 1.00 0.00 O ATOM 115 CB LEU A 60 -2.292 -7.418 -2.333 1.00 0.00 C ATOM 116 CG LEU A 60 -1.403 -8.082 -3.385 1.00 0.00 C ATOM 117 CD1 LEU A 60 -1.425 -9.594 -3.225 1.00 0.00 C ATOM 118 CD2 LEU A 60 -1.848 -7.686 -4.786 1.00 0.00 C ATOM 0 H LEU A 60 -0.197 -6.286 -1.354 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.425 -5.395 -3.051 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.115 -7.907 -1.375 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.333 -7.603 -2.597 1.00 0.00 H new ATOM 0 HG LEU A 60 -0.380 -7.736 -3.239 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -0.787 -10.049 -3.982 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.059 -9.860 -2.234 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.446 -9.958 -3.344 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.204 -8.168 -5.522 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -2.879 -8.003 -4.943 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -1.780 -6.604 -4.897 1.00 0.00 H new ATOM 130 N CYS A 61 -4.251 -5.265 -1.228 1.00 0.00 N ATOM 131 CA CYS A 61 -5.175 -4.802 -0.199 1.00 0.00 C ATOM 132 C CYS A 61 -5.332 -5.848 0.901 1.00 0.00 C ATOM 133 O CYS A 61 -5.200 -7.047 0.655 1.00 0.00 O ATOM 134 CB CYS A 61 -6.539 -4.485 -0.815 1.00 0.00 C ATOM 135 SG CYS A 61 -7.633 -3.508 0.265 1.00 0.00 S ATOM 0 H CYS A 61 -4.686 -5.453 -2.131 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.763 -3.895 0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.387 -3.942 -1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -7.038 -5.421 -1.069 1.00 0.00 H new ATOM 0 HG CYS A 61 -8.166 -2.540 -0.419 1.00 0.00 H new ATOM 140 N SER A 62 -5.614 -5.385 2.114 1.00 0.00 N ATOM 141 CA SER A 62 -5.786 -6.279 3.253 1.00 0.00 C ATOM 142 C SER A 62 -7.039 -7.133 3.090 1.00 0.00 C ATOM 143 O SER A 62 -6.976 -8.362 3.124 1.00 0.00 O ATOM 144 CB SER A 62 -5.868 -5.475 4.552 1.00 0.00 C ATOM 145 OG SER A 62 -5.450 -6.253 5.661 1.00 0.00 O ATOM 0 H SER A 62 -5.728 -4.396 2.334 1.00 0.00 H new ATOM 0 HA SER A 62 -4.921 -6.940 3.297 1.00 0.00 H new ATOM 0 HB2 SER A 62 -5.244 -4.585 4.472 1.00 0.00 H new ATOM 0 HB3 SER A 62 -6.891 -5.134 4.708 1.00 0.00 H new ATOM 0 HG SER A 62 -5.510 -5.716 6.479 1.00 0.00 H new ATOM 151 N ARG A 63 -8.179 -6.472 2.912 1.00 0.00 N ATOM 152 CA ARG A 63 -9.448 -7.169 2.744 1.00 0.00 C ATOM 153 C ARG A 63 -9.307 -8.327 1.761 1.00 0.00 C ATOM 154 O ARG A 63 -9.006 -8.125 0.585 1.00 0.00 O ATOM 155 CB ARG A 63 -10.526 -6.199 2.255 1.00 0.00 C ATOM 156 CG ARG A 63 -11.937 -6.617 2.632 1.00 0.00 C ATOM 157 CD ARG A 63 -12.969 -5.630 2.108 1.00 0.00 C ATOM 158 NE ARG A 63 -14.334 -6.057 2.404 1.00 0.00 N ATOM 159 CZ ARG A 63 -14.897 -5.941 3.602 1.00 0.00 C ATOM 160 NH1 ARG A 63 -14.215 -5.416 4.610 1.00 0.00 N ATOM 161 NH2 ARG A 63 -16.144 -6.352 3.793 1.00 0.00 N ATOM 0 H ARG A 63 -8.249 -5.455 2.881 1.00 0.00 H new ATOM 0 HA ARG A 63 -9.743 -7.572 3.713 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -10.327 -5.210 2.667 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -10.459 -6.112 1.171 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -12.144 -7.609 2.230 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -12.019 -6.689 3.717 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -12.791 -4.650 2.551 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -12.850 -5.519 1.030 1.00 0.00 H new ATOM 0 HE ARG A 63 -14.885 -6.467 1.650 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -13.256 -5.100 4.467 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -14.649 -5.328 5.529 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -16.671 -6.757 3.020 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -16.575 -6.263 4.713 1.00 0.00 H new ATOM 175 N THR A 64 -9.526 -9.543 2.252 1.00 0.00 N ATOM 176 CA THR A 64 -9.422 -10.734 1.419 1.00 0.00 C ATOM 177 C THR A 64 -10.351 -10.645 0.213 1.00 0.00 C ATOM 178 O THR A 64 -9.975 -11.005 -0.902 1.00 0.00 O ATOM 179 CB THR A 64 -9.755 -12.009 2.216 1.00 0.00 C ATOM 180 OG1 THR A 64 -11.032 -11.871 2.849 1.00 0.00 O ATOM 181 CG2 THR A 64 -8.690 -12.284 3.266 1.00 0.00 C ATOM 0 H THR A 64 -9.777 -9.728 3.223 1.00 0.00 H new ATOM 0 HA THR A 64 -8.389 -10.789 1.075 1.00 0.00 H new ATOM 0 HB THR A 64 -9.783 -12.849 1.521 1.00 0.00 H new ATOM 0 HG1 THR A 64 -11.237 -12.686 3.352 1.00 0.00 H new ATOM 0 HG21 THR A 64 -8.947 -13.189 3.816 1.00 0.00 H new ATOM 0 HG22 THR A 64 -7.724 -12.417 2.778 1.00 0.00 H new ATOM 0 HG23 THR A 64 -8.635 -11.443 3.957 1.00 0.00 H new ATOM 189 N THR A 65 -11.567 -10.161 0.444 1.00 0.00 N ATOM 190 CA THR A 65 -12.551 -10.025 -0.623 1.00 0.00 C ATOM 191 C THR A 65 -12.108 -8.989 -1.649 1.00 0.00 C ATOM 192 O THR A 65 -12.393 -9.118 -2.840 1.00 0.00 O ATOM 193 CB THR A 65 -13.930 -9.623 -0.067 1.00 0.00 C ATOM 194 OG1 THR A 65 -13.810 -8.445 0.738 1.00 0.00 O ATOM 195 CG2 THR A 65 -14.529 -10.750 0.761 1.00 0.00 C ATOM 0 H THR A 65 -11.894 -9.856 1.361 1.00 0.00 H new ATOM 0 HA THR A 65 -12.632 -10.999 -1.105 1.00 0.00 H new ATOM 0 HB THR A 65 -14.591 -9.421 -0.909 1.00 0.00 H new ATOM 0 HG1 THR A 65 -14.497 -8.455 1.437 1.00 0.00 H new ATOM 0 HG21 THR A 65 -15.503 -10.443 1.143 1.00 0.00 H new ATOM 0 HG22 THR A 65 -14.647 -11.636 0.138 1.00 0.00 H new ATOM 0 HG23 THR A 65 -13.867 -10.979 1.596 1.00 0.00 H new ATOM 203 N CYS A 66 -11.408 -7.960 -1.182 1.00 0.00 N ATOM 204 CA CYS A 66 -10.925 -6.901 -2.059 1.00 0.00 C ATOM 205 C CYS A 66 -9.648 -7.330 -2.777 1.00 0.00 C ATOM 206 O CYS A 66 -9.650 -7.557 -3.987 1.00 0.00 O ATOM 207 CB CYS A 66 -10.669 -5.623 -1.258 1.00 0.00 C ATOM 208 SG CYS A 66 -10.439 -4.136 -2.284 1.00 0.00 S ATOM 0 H CYS A 66 -11.163 -7.838 -0.200 1.00 0.00 H new ATOM 0 HA CYS A 66 -11.693 -6.704 -2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -11.507 -5.458 -0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -9.782 -5.766 -0.640 1.00 0.00 H new ATOM 0 HG CYS A 66 -9.199 -3.752 -2.220 1.00 0.00 H new ATOM 213 N ARG A 67 -8.560 -7.438 -2.022 1.00 0.00 N ATOM 214 CA ARG A 67 -7.276 -7.838 -2.585 1.00 0.00 C ATOM 215 C ARG A 67 -6.954 -7.024 -3.835 1.00 0.00 C ATOM 216 O ARG A 67 -6.397 -7.546 -4.801 1.00 0.00 O ATOM 217 CB ARG A 67 -7.286 -9.330 -2.923 1.00 0.00 C ATOM 218 CG ARG A 67 -7.276 -10.231 -1.699 1.00 0.00 C ATOM 219 CD ARG A 67 -5.946 -10.159 -0.965 1.00 0.00 C ATOM 220 NE ARG A 67 -5.627 -11.413 -0.287 1.00 0.00 N ATOM 221 CZ ARG A 67 -5.085 -12.461 -0.896 1.00 0.00 C ATOM 222 NH1 ARG A 67 -4.802 -12.406 -2.191 1.00 0.00 N ATOM 223 NH2 ARG A 67 -4.823 -13.567 -0.211 1.00 0.00 N ATOM 0 H ARG A 67 -8.542 -7.254 -1.019 1.00 0.00 H new ATOM 0 HA ARG A 67 -6.505 -7.647 -1.839 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -8.170 -9.553 -3.521 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.418 -9.560 -3.540 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -8.081 -9.939 -1.025 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -7.471 -11.260 -2.002 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -5.153 -9.918 -1.673 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -5.978 -9.350 -0.235 1.00 0.00 H new ATOM 0 HE ARG A 67 -5.832 -11.488 0.709 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -5.001 -11.557 -2.721 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -4.386 -13.212 -2.657 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -5.038 -13.613 0.785 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -4.407 -14.371 -0.681 1.00 0.00 H new ATOM 237 N ALA A 68 -7.308 -5.744 -3.809 1.00 0.00 N ATOM 238 CA ALA A 68 -7.055 -4.858 -4.939 1.00 0.00 C ATOM 239 C ALA A 68 -5.641 -4.291 -4.886 1.00 0.00 C ATOM 240 O ALA A 68 -5.354 -3.385 -4.105 1.00 0.00 O ATOM 241 CB ALA A 68 -8.077 -3.731 -4.965 1.00 0.00 C ATOM 0 H ALA A 68 -7.771 -5.297 -3.018 1.00 0.00 H new ATOM 0 HA ALA A 68 -7.150 -5.441 -5.855 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -7.876 -3.077 -5.814 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -9.079 -4.150 -5.059 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -8.009 -3.157 -4.041 1.00 0.00 H new ATOM 247 N ALA A 69 -4.760 -4.832 -5.722 1.00 0.00 N ATOM 248 CA ALA A 69 -3.376 -4.379 -5.772 1.00 0.00 C ATOM 249 C ALA A 69 -3.291 -2.860 -5.662 1.00 0.00 C ATOM 250 O ALA A 69 -4.279 -2.156 -5.876 1.00 0.00 O ATOM 251 CB ALA A 69 -2.710 -4.855 -7.054 1.00 0.00 C ATOM 0 H ALA A 69 -4.981 -5.585 -6.374 1.00 0.00 H new ATOM 0 HA ALA A 69 -2.849 -4.809 -4.921 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -1.677 -4.509 -7.077 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.729 -5.944 -7.091 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.247 -4.453 -7.914 1.00 0.00 H new ATOM 257 N LEU A 70 -2.106 -2.361 -5.327 1.00 0.00 N ATOM 258 CA LEU A 70 -1.893 -0.925 -5.188 1.00 0.00 C ATOM 259 C LEU A 70 -2.033 -0.220 -6.534 1.00 0.00 C ATOM 260 O LEU A 70 -1.383 -0.592 -7.510 1.00 0.00 O ATOM 261 CB LEU A 70 -0.509 -0.650 -4.597 1.00 0.00 C ATOM 262 CG LEU A 70 -0.267 0.771 -4.086 1.00 0.00 C ATOM 263 CD1 LEU A 70 -1.097 1.038 -2.839 1.00 0.00 C ATOM 264 CD2 LEU A 70 1.211 0.992 -3.802 1.00 0.00 C ATOM 0 H LEU A 70 -1.279 -2.930 -5.147 1.00 0.00 H new ATOM 0 HA LEU A 70 -2.654 -0.534 -4.513 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.344 -1.344 -3.773 1.00 0.00 H new ATOM 0 HB3 LEU A 70 0.240 -0.874 -5.357 1.00 0.00 H new ATOM 0 HG LEU A 70 -0.576 1.473 -4.861 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -0.912 2.054 -2.489 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -2.155 0.922 -3.074 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -0.819 0.330 -2.059 1.00 0.00 H new ATOM 0 HD21 LEU A 70 1.364 2.008 -3.439 1.00 0.00 H new ATOM 0 HD22 LEU A 70 1.546 0.283 -3.045 1.00 0.00 H new ATOM 0 HD23 LEU A 70 1.784 0.844 -4.718 1.00 0.00 H new ATOM 276 N ASN A 71 -2.884 0.799 -6.576 1.00 0.00 N ATOM 277 CA ASN A 71 -3.108 1.557 -7.802 1.00 0.00 C ATOM 278 C ASN A 71 -3.078 3.057 -7.528 1.00 0.00 C ATOM 279 O ASN A 71 -3.307 3.513 -6.407 1.00 0.00 O ATOM 280 CB ASN A 71 -4.449 1.168 -8.429 1.00 0.00 C ATOM 281 CG ASN A 71 -5.549 1.022 -7.395 1.00 0.00 C ATOM 282 OD1 ASN A 71 -6.247 1.984 -7.075 1.00 0.00 O ATOM 283 ND2 ASN A 71 -5.708 -0.187 -6.868 1.00 0.00 N ATOM 0 H ASN A 71 -3.430 1.119 -5.776 1.00 0.00 H new ATOM 0 HA ASN A 71 -2.305 1.317 -8.499 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -4.738 1.924 -9.159 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -4.335 0.229 -8.970 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -6.432 -0.347 -6.168 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -5.106 -0.955 -7.164 1.00 0.00 H new ATOM 290 N PRO A 72 -2.790 3.845 -8.574 1.00 0.00 N ATOM 291 CA PRO A 72 -2.724 5.306 -8.472 1.00 0.00 C ATOM 292 C PRO A 72 -4.096 5.934 -8.252 1.00 0.00 C ATOM 293 O PRO A 72 -4.226 7.156 -8.176 1.00 0.00 O ATOM 294 CB PRO A 72 -2.152 5.731 -9.826 1.00 0.00 C ATOM 295 CG PRO A 72 -2.526 4.631 -10.758 1.00 0.00 C ATOM 296 CD PRO A 72 -2.506 3.370 -9.939 1.00 0.00 C ATOM 0 HA PRO A 72 -2.124 5.628 -7.621 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -2.570 6.684 -10.151 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -1.070 5.857 -9.777 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -3.513 4.802 -11.187 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -1.824 4.568 -11.589 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -3.256 2.657 -10.281 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -1.540 2.868 -9.997 1.00 0.00 H new ATOM 304 N LEU A 73 -5.118 5.091 -8.151 1.00 0.00 N ATOM 305 CA LEU A 73 -6.482 5.564 -7.939 1.00 0.00 C ATOM 306 C LEU A 73 -6.790 5.688 -6.450 1.00 0.00 C ATOM 307 O LEU A 73 -7.406 6.661 -6.013 1.00 0.00 O ATOM 308 CB LEU A 73 -7.480 4.612 -8.600 1.00 0.00 C ATOM 309 CG LEU A 73 -7.545 4.662 -10.127 1.00 0.00 C ATOM 310 CD1 LEU A 73 -6.390 3.881 -10.736 1.00 0.00 C ATOM 311 CD2 LEU A 73 -8.878 4.120 -10.623 1.00 0.00 C ATOM 0 H LEU A 73 -5.028 4.077 -8.212 1.00 0.00 H new ATOM 0 HA LEU A 73 -6.574 6.551 -8.393 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -7.233 3.594 -8.300 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -8.473 4.829 -8.207 1.00 0.00 H new ATOM 0 HG LEU A 73 -7.460 5.702 -10.441 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -6.452 3.928 -11.823 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -5.445 4.314 -10.408 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -6.444 2.841 -10.414 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -8.906 4.163 -11.712 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -8.994 3.086 -10.298 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -9.690 4.722 -10.215 1.00 0.00 H new ATOM 323 N CYS A 74 -6.356 4.699 -5.677 1.00 0.00 N ATOM 324 CA CYS A 74 -6.585 4.699 -4.236 1.00 0.00 C ATOM 325 C CYS A 74 -5.940 5.918 -3.583 1.00 0.00 C ATOM 326 O CYS A 74 -4.848 6.334 -3.968 1.00 0.00 O ATOM 327 CB CYS A 74 -6.031 3.418 -3.611 1.00 0.00 C ATOM 328 SG CYS A 74 -6.872 1.910 -4.150 1.00 0.00 S ATOM 0 H CYS A 74 -5.844 3.887 -6.023 1.00 0.00 H new ATOM 0 HA CYS A 74 -7.660 4.743 -4.064 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -4.971 3.337 -3.854 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -6.105 3.494 -2.526 1.00 0.00 H new ATOM 0 HG CYS A 74 -6.843 1.837 -5.448 1.00 0.00 H new ATOM 334 N GLN A 75 -6.625 6.484 -2.595 1.00 0.00 N ATOM 335 CA GLN A 75 -6.120 7.657 -1.891 1.00 0.00 C ATOM 336 C GLN A 75 -4.852 7.320 -1.113 1.00 0.00 C ATOM 337 O GLN A 75 -4.896 6.603 -0.113 1.00 0.00 O ATOM 338 CB GLN A 75 -7.185 8.205 -0.940 1.00 0.00 C ATOM 339 CG GLN A 75 -8.463 8.635 -1.641 1.00 0.00 C ATOM 340 CD GLN A 75 -9.226 9.692 -0.867 1.00 0.00 C ATOM 341 OE1 GLN A 75 -9.373 10.827 -1.322 1.00 0.00 O ATOM 342 NE2 GLN A 75 -9.718 9.324 0.310 1.00 0.00 N ATOM 0 H GLN A 75 -7.530 6.150 -2.264 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.879 8.419 -2.632 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -7.426 7.443 -0.199 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -6.773 9.057 -0.399 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -8.218 9.021 -2.631 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -9.103 7.765 -1.788 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -9.573 8.373 0.649 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -10.241 9.992 0.875 1.00 0.00 H new ATOM 351 N VAL A 76 -3.721 7.842 -1.579 1.00 0.00 N ATOM 352 CA VAL A 76 -2.440 7.597 -0.927 1.00 0.00 C ATOM 353 C VAL A 76 -2.088 8.728 0.033 1.00 0.00 C ATOM 354 O VAL A 76 -1.803 9.849 -0.389 1.00 0.00 O ATOM 355 CB VAL A 76 -1.306 7.442 -1.958 1.00 0.00 C ATOM 356 CG1 VAL A 76 0.013 7.148 -1.260 1.00 0.00 C ATOM 357 CG2 VAL A 76 -1.644 6.348 -2.960 1.00 0.00 C ATOM 0 H VAL A 76 -3.666 8.437 -2.406 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.542 6.667 -0.368 1.00 0.00 H new ATOM 0 HB VAL A 76 -1.201 8.381 -2.501 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.803 7.042 -2.004 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.258 7.968 -0.585 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -0.075 6.223 -0.690 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.832 6.252 -3.681 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.777 5.402 -2.435 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -2.565 6.605 -3.483 1.00 0.00 H new ATOM 367 N ASP A 77 -2.108 8.426 1.326 1.00 0.00 N ATOM 368 CA ASP A 77 -1.789 9.416 2.348 1.00 0.00 C ATOM 369 C ASP A 77 -0.299 9.402 2.672 1.00 0.00 C ATOM 370 O ASP A 77 0.094 9.288 3.834 1.00 0.00 O ATOM 371 CB ASP A 77 -2.602 9.152 3.616 1.00 0.00 C ATOM 372 CG ASP A 77 -2.833 10.411 4.429 1.00 0.00 C ATOM 373 OD1 ASP A 77 -1.841 11.092 4.763 1.00 0.00 O ATOM 374 OD2 ASP A 77 -4.006 10.716 4.731 1.00 0.00 O ATOM 0 H ASP A 77 -2.342 7.503 1.692 1.00 0.00 H new ATOM 0 HA ASP A 77 -2.048 10.400 1.958 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -3.564 8.718 3.343 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -2.083 8.417 4.230 1.00 0.00 H new ATOM 379 N TYR A 78 0.527 9.517 1.638 1.00 0.00 N ATOM 380 CA TYR A 78 1.975 9.513 1.812 1.00 0.00 C ATOM 381 C TYR A 78 2.368 10.193 3.120 1.00 0.00 C ATOM 382 O TYR A 78 3.268 9.735 3.825 1.00 0.00 O ATOM 383 CB TYR A 78 2.653 10.217 0.635 1.00 0.00 C ATOM 384 CG TYR A 78 2.943 9.301 -0.532 1.00 0.00 C ATOM 385 CD1 TYR A 78 3.863 8.265 -0.416 1.00 0.00 C ATOM 386 CD2 TYR A 78 2.298 9.470 -1.751 1.00 0.00 C ATOM 387 CE1 TYR A 78 4.132 7.427 -1.481 1.00 0.00 C ATOM 388 CE2 TYR A 78 2.559 8.635 -2.820 1.00 0.00 C ATOM 389 CZ TYR A 78 3.477 7.616 -2.680 1.00 0.00 C ATOM 390 OH TYR A 78 3.742 6.781 -3.742 1.00 0.00 O ATOM 0 H TYR A 78 0.219 9.614 0.671 1.00 0.00 H new ATOM 0 HA TYR A 78 2.308 8.476 1.848 1.00 0.00 H new ATOM 0 HB2 TYR A 78 2.016 11.034 0.295 1.00 0.00 H new ATOM 0 HB3 TYR A 78 3.587 10.662 0.978 1.00 0.00 H new ATOM 0 HD1 TYR A 78 4.376 8.113 0.522 1.00 0.00 H new ATOM 0 HD2 TYR A 78 1.580 10.268 -1.865 1.00 0.00 H new ATOM 0 HE1 TYR A 78 4.851 6.628 -1.375 1.00 0.00 H new ATOM 0 HE2 TYR A 78 2.047 8.780 -3.760 1.00 0.00 H new ATOM 0 HH TYR A 78 3.197 7.048 -4.512 1.00 0.00 H new ATOM 400 N ARG A 79 1.686 11.288 3.439 1.00 0.00 N ATOM 401 CA ARG A 79 1.963 12.032 4.661 1.00 0.00 C ATOM 402 C ARG A 79 1.903 11.116 5.880 1.00 0.00 C ATOM 403 O ARG A 79 2.894 10.945 6.589 1.00 0.00 O ATOM 404 CB ARG A 79 0.964 13.179 4.823 1.00 0.00 C ATOM 405 CG ARG A 79 1.359 14.441 4.072 1.00 0.00 C ATOM 406 CD ARG A 79 0.671 15.669 4.646 1.00 0.00 C ATOM 407 NE ARG A 79 -0.623 15.916 4.016 1.00 0.00 N ATOM 408 CZ ARG A 79 -0.770 16.573 2.871 1.00 0.00 C ATOM 409 NH1 ARG A 79 0.293 17.045 2.233 1.00 0.00 N ATOM 410 NH2 ARG A 79 -1.980 16.757 2.360 1.00 0.00 N ATOM 0 H ARG A 79 0.937 11.680 2.868 1.00 0.00 H new ATOM 0 HA ARG A 79 2.969 12.444 4.586 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -0.014 12.850 4.474 1.00 0.00 H new ATOM 0 HB3 ARG A 79 0.862 13.414 5.883 1.00 0.00 H new ATOM 0 HG2 ARG A 79 2.440 14.572 4.121 1.00 0.00 H new ATOM 0 HG3 ARG A 79 1.099 14.336 3.019 1.00 0.00 H new ATOM 0 HD2 ARG A 79 0.533 15.538 5.719 1.00 0.00 H new ATOM 0 HD3 ARG A 79 1.312 16.540 4.511 1.00 0.00 H new ATOM 0 HE ARG A 79 -1.460 15.565 4.481 1.00 0.00 H new ATOM 0 HH11 ARG A 79 1.225 16.904 2.622 1.00 0.00 H new ATOM 0 HH12 ARG A 79 0.178 17.549 1.354 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -2.800 16.394 2.846 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -2.091 17.262 1.481 1.00 0.00 H new ATOM 424 N ALA A 80 0.734 10.531 6.118 1.00 0.00 N ATOM 425 CA ALA A 80 0.545 9.632 7.250 1.00 0.00 C ATOM 426 C ALA A 80 0.842 8.188 6.860 1.00 0.00 C ATOM 427 O ALA A 80 0.212 7.257 7.360 1.00 0.00 O ATOM 428 CB ALA A 80 -0.872 9.754 7.790 1.00 0.00 C ATOM 0 H ALA A 80 -0.097 10.664 5.542 1.00 0.00 H new ATOM 0 HA ALA A 80 1.246 9.921 8.033 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -0.999 9.077 8.635 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -1.050 10.779 8.116 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.584 9.494 7.006 1.00 0.00 H new ATOM 434 N LYS A 81 1.805 8.009 5.962 1.00 0.00 N ATOM 435 CA LYS A 81 2.187 6.679 5.504 1.00 0.00 C ATOM 436 C LYS A 81 0.975 5.755 5.446 1.00 0.00 C ATOM 437 O LYS A 81 1.075 4.564 5.744 1.00 0.00 O ATOM 438 CB LYS A 81 3.251 6.084 6.429 1.00 0.00 C ATOM 439 CG LYS A 81 4.673 6.439 6.028 1.00 0.00 C ATOM 440 CD LYS A 81 5.690 5.807 6.963 1.00 0.00 C ATOM 441 CE LYS A 81 7.113 6.035 6.476 1.00 0.00 C ATOM 442 NZ LYS A 81 7.381 5.322 5.196 1.00 0.00 N ATOM 0 H LYS A 81 2.335 8.769 5.537 1.00 0.00 H new ATOM 0 HA LYS A 81 2.599 6.773 4.499 1.00 0.00 H new ATOM 0 HB2 LYS A 81 3.072 6.432 7.446 1.00 0.00 H new ATOM 0 HB3 LYS A 81 3.146 4.999 6.440 1.00 0.00 H new ATOM 0 HG2 LYS A 81 4.859 6.104 5.007 1.00 0.00 H new ATOM 0 HG3 LYS A 81 4.794 7.522 6.035 1.00 0.00 H new ATOM 0 HD2 LYS A 81 5.575 6.225 7.963 1.00 0.00 H new ATOM 0 HD3 LYS A 81 5.498 4.737 7.041 1.00 0.00 H new ATOM 0 HE2 LYS A 81 7.284 7.103 6.340 1.00 0.00 H new ATOM 0 HE3 LYS A 81 7.816 5.694 7.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 8.407 5.286 5.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 7.005 4.354 5.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 6.918 5.828 4.414 1.00 0.00 H new ATOM 456 N LEU A 82 -0.168 6.310 5.059 1.00 0.00 N ATOM 457 CA LEU A 82 -1.400 5.534 4.961 1.00 0.00 C ATOM 458 C LEU A 82 -1.950 5.564 3.538 1.00 0.00 C ATOM 459 O LEU A 82 -1.510 6.361 2.709 1.00 0.00 O ATOM 460 CB LEU A 82 -2.447 6.077 5.935 1.00 0.00 C ATOM 461 CG LEU A 82 -2.402 5.508 7.354 1.00 0.00 C ATOM 462 CD1 LEU A 82 -3.299 6.313 8.281 1.00 0.00 C ATOM 463 CD2 LEU A 82 -2.811 4.042 7.353 1.00 0.00 C ATOM 0 H LEU A 82 -0.268 7.294 4.808 1.00 0.00 H new ATOM 0 HA LEU A 82 -1.171 4.501 5.222 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -2.332 7.159 5.995 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -3.436 5.884 5.519 1.00 0.00 H new ATOM 0 HG LEU A 82 -1.378 5.579 7.721 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -3.254 5.893 9.286 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -2.961 7.349 8.305 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -4.326 6.275 7.917 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -2.773 3.653 8.371 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -3.825 3.948 6.966 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -2.127 3.474 6.722 1.00 0.00 H new ATOM 475 N TRP A 83 -2.914 4.693 3.264 1.00 0.00 N ATOM 476 CA TRP A 83 -3.525 4.621 1.942 1.00 0.00 C ATOM 477 C TRP A 83 -4.905 3.976 2.014 1.00 0.00 C ATOM 478 O TRP A 83 -5.042 2.827 2.433 1.00 0.00 O ATOM 479 CB TRP A 83 -2.630 3.832 0.985 1.00 0.00 C ATOM 480 CG TRP A 83 -2.573 2.367 1.297 1.00 0.00 C ATOM 481 CD1 TRP A 83 -1.829 1.764 2.271 1.00 0.00 C ATOM 482 CD2 TRP A 83 -3.289 1.321 0.631 1.00 0.00 C ATOM 483 NE1 TRP A 83 -2.038 0.406 2.250 1.00 0.00 N ATOM 484 CE2 TRP A 83 -2.930 0.109 1.254 1.00 0.00 C ATOM 485 CE3 TRP A 83 -4.199 1.289 -0.429 1.00 0.00 C ATOM 486 CZ2 TRP A 83 -3.450 -1.118 0.849 1.00 0.00 C ATOM 487 CZ3 TRP A 83 -4.713 0.071 -0.829 1.00 0.00 C ATOM 488 CH2 TRP A 83 -4.339 -1.119 -0.191 1.00 0.00 C ATOM 0 H TRP A 83 -3.289 4.027 3.939 1.00 0.00 H new ATOM 0 HA TRP A 83 -3.639 5.638 1.567 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -2.993 3.965 -0.034 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.621 4.243 1.020 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -1.173 2.279 2.957 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -1.600 -0.271 2.875 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -4.495 2.201 -0.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -3.162 -2.036 1.339 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -5.416 0.035 -1.648 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -4.761 -2.055 -0.527 1.00 0.00 H new ATOM 499 N ALA A 84 -5.925 4.724 1.604 1.00 0.00 N ATOM 500 CA ALA A 84 -7.294 4.223 1.621 1.00 0.00 C ATOM 501 C ALA A 84 -7.682 3.641 0.266 1.00 0.00 C ATOM 502 O ALA A 84 -7.417 4.240 -0.777 1.00 0.00 O ATOM 503 CB ALA A 84 -8.256 5.333 2.017 1.00 0.00 C ATOM 0 H ALA A 84 -5.829 5.678 1.256 1.00 0.00 H new ATOM 0 HA ALA A 84 -7.354 3.424 2.360 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -9.275 4.946 2.026 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -7.999 5.700 3.011 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -8.185 6.150 1.299 1.00 0.00 H new ATOM 509 N CYS A 85 -8.312 2.471 0.289 1.00 0.00 N ATOM 510 CA CYS A 85 -8.736 1.807 -0.938 1.00 0.00 C ATOM 511 C CYS A 85 -9.861 2.585 -1.616 1.00 0.00 C ATOM 512 O CYS A 85 -10.623 3.293 -0.960 1.00 0.00 O ATOM 513 CB CYS A 85 -9.198 0.380 -0.636 1.00 0.00 C ATOM 514 SG CYS A 85 -9.035 -0.766 -2.043 1.00 0.00 S ATOM 0 H CYS A 85 -8.540 1.963 1.144 1.00 0.00 H new ATOM 0 HA CYS A 85 -7.883 1.770 -1.616 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -8.621 -0.008 0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -10.241 0.406 -0.321 1.00 0.00 H new ATOM 0 HG CYS A 85 -9.679 -1.865 -1.784 1.00 0.00 H new ATOM 519 N ASN A 86 -9.956 2.446 -2.935 1.00 0.00 N ATOM 520 CA ASN A 86 -10.987 3.136 -3.703 1.00 0.00 C ATOM 521 C ASN A 86 -12.230 2.264 -3.850 1.00 0.00 C ATOM 522 O ASN A 86 -13.324 2.763 -4.115 1.00 0.00 O ATOM 523 CB ASN A 86 -10.452 3.519 -5.084 1.00 0.00 C ATOM 524 CG ASN A 86 -10.444 2.347 -6.046 1.00 0.00 C ATOM 525 OD1 ASN A 86 -9.641 1.424 -5.910 1.00 0.00 O ATOM 526 ND2 ASN A 86 -11.340 2.379 -7.026 1.00 0.00 N ATOM 0 H ASN A 86 -9.333 1.863 -3.493 1.00 0.00 H new ATOM 0 HA ASN A 86 -11.263 4.042 -3.164 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -11.063 4.321 -5.498 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -9.439 3.910 -4.983 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -11.382 1.618 -7.704 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -11.987 3.164 -7.100 1.00 0.00 H new ATOM 533 N PHE A 87 -12.055 0.958 -3.675 1.00 0.00 N ATOM 534 CA PHE A 87 -13.162 0.016 -3.789 1.00 0.00 C ATOM 535 C PHE A 87 -13.729 -0.326 -2.414 1.00 0.00 C ATOM 536 O PHE A 87 -14.803 0.145 -2.039 1.00 0.00 O ATOM 537 CB PHE A 87 -12.701 -1.262 -4.495 1.00 0.00 C ATOM 538 CG PHE A 87 -12.161 -1.022 -5.876 1.00 0.00 C ATOM 539 CD1 PHE A 87 -12.980 -0.528 -6.878 1.00 0.00 C ATOM 540 CD2 PHE A 87 -10.834 -1.291 -6.171 1.00 0.00 C ATOM 541 CE1 PHE A 87 -12.485 -0.307 -8.150 1.00 0.00 C ATOM 542 CE2 PHE A 87 -10.334 -1.072 -7.441 1.00 0.00 C ATOM 543 CZ PHE A 87 -11.160 -0.578 -8.431 1.00 0.00 C ATOM 0 H PHE A 87 -11.157 0.528 -3.454 1.00 0.00 H new ATOM 0 HA PHE A 87 -13.948 0.487 -4.380 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -11.932 -1.744 -3.891 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -13.539 -1.956 -4.557 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -14.016 -0.313 -6.663 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -10.183 -1.676 -5.400 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -13.134 0.077 -8.923 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -9.298 -1.287 -7.659 1.00 0.00 H new ATOM 0 HZ PHE A 87 -10.771 -0.404 -9.423 1.00 0.00 H new ATOM 553 N CYS A 88 -12.999 -1.148 -1.667 1.00 0.00 N ATOM 554 CA CYS A 88 -13.428 -1.555 -0.335 1.00 0.00 C ATOM 555 C CYS A 88 -13.461 -0.360 0.614 1.00 0.00 C ATOM 556 O CYS A 88 -14.183 -0.366 1.612 1.00 0.00 O ATOM 557 CB CYS A 88 -12.494 -2.633 0.217 1.00 0.00 C ATOM 558 SG CYS A 88 -10.908 -1.994 0.844 1.00 0.00 S ATOM 0 H CYS A 88 -12.107 -1.545 -1.962 1.00 0.00 H new ATOM 0 HA CYS A 88 -14.436 -1.963 -0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -13.004 -3.162 1.022 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -12.295 -3.362 -0.568 1.00 0.00 H new ATOM 0 HG CYS A 88 -9.940 -2.761 0.438 1.00 0.00 H new ATOM 563 N TYR A 89 -12.674 0.662 0.296 1.00 0.00 N ATOM 564 CA TYR A 89 -12.611 1.863 1.121 1.00 0.00 C ATOM 565 C TYR A 89 -12.148 1.528 2.536 1.00 0.00 C ATOM 566 O TYR A 89 -12.771 1.935 3.516 1.00 0.00 O ATOM 567 CB TYR A 89 -13.978 2.547 1.169 1.00 0.00 C ATOM 568 CG TYR A 89 -14.205 3.524 0.037 1.00 0.00 C ATOM 569 CD1 TYR A 89 -13.354 4.605 -0.155 1.00 0.00 C ATOM 570 CD2 TYR A 89 -15.272 3.366 -0.839 1.00 0.00 C ATOM 571 CE1 TYR A 89 -13.558 5.500 -1.187 1.00 0.00 C ATOM 572 CE2 TYR A 89 -15.484 4.256 -1.875 1.00 0.00 C ATOM 573 CZ TYR A 89 -14.624 5.321 -2.045 1.00 0.00 C ATOM 574 OH TYR A 89 -14.832 6.210 -3.074 1.00 0.00 O ATOM 0 H TYR A 89 -12.071 0.683 -0.527 1.00 0.00 H new ATOM 0 HA TYR A 89 -11.887 2.543 0.672 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -14.757 1.785 1.143 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -14.079 3.073 2.118 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -12.518 4.748 0.514 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -15.947 2.533 -0.708 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -12.887 6.335 -1.322 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -16.318 4.118 -2.547 1.00 0.00 H new ATOM 0 HH TYR A 89 -15.623 5.940 -3.585 1.00 0.00 H new ATOM 584 N GLN A 90 -11.050 0.785 2.632 1.00 0.00 N ATOM 585 CA GLN A 90 -10.503 0.395 3.926 1.00 0.00 C ATOM 586 C GLN A 90 -9.085 0.929 4.101 1.00 0.00 C ATOM 587 O GLN A 90 -8.225 0.727 3.243 1.00 0.00 O ATOM 588 CB GLN A 90 -10.508 -1.128 4.068 1.00 0.00 C ATOM 589 CG GLN A 90 -9.942 -1.617 5.391 1.00 0.00 C ATOM 590 CD GLN A 90 -10.980 -1.644 6.496 1.00 0.00 C ATOM 591 OE1 GLN A 90 -11.454 -2.709 6.892 1.00 0.00 O ATOM 592 NE2 GLN A 90 -11.339 -0.469 6.999 1.00 0.00 N ATOM 0 H GLN A 90 -10.522 0.441 1.830 1.00 0.00 H new ATOM 0 HA GLN A 90 -11.133 0.827 4.703 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -11.530 -1.491 3.963 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -9.930 -1.563 3.252 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -9.532 -2.618 5.258 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -9.116 -0.971 5.689 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -10.920 0.389 6.640 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -12.034 -0.424 7.744 1.00 0.00 H new ATOM 601 N ARG A 91 -8.848 1.613 5.216 1.00 0.00 N ATOM 602 CA ARG A 91 -7.535 2.177 5.502 1.00 0.00 C ATOM 603 C ARG A 91 -6.547 1.084 5.898 1.00 0.00 C ATOM 604 O ARG A 91 -6.884 0.174 6.654 1.00 0.00 O ATOM 605 CB ARG A 91 -7.636 3.217 6.619 1.00 0.00 C ATOM 606 CG ARG A 91 -8.243 4.537 6.170 1.00 0.00 C ATOM 607 CD ARG A 91 -8.208 5.573 7.283 1.00 0.00 C ATOM 608 NE ARG A 91 -9.319 5.409 8.217 1.00 0.00 N ATOM 609 CZ ARG A 91 -10.525 5.932 8.025 1.00 0.00 C ATOM 610 NH1 ARG A 91 -10.775 6.648 6.937 1.00 0.00 N ATOM 611 NH2 ARG A 91 -11.484 5.738 8.921 1.00 0.00 N ATOM 0 H ARG A 91 -9.549 1.790 5.936 1.00 0.00 H new ATOM 0 HA ARG A 91 -7.170 2.661 4.596 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -8.237 2.808 7.431 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -6.640 3.403 7.022 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -7.699 4.913 5.304 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -9.274 4.376 5.853 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -7.265 5.493 7.824 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -8.243 6.572 6.849 1.00 0.00 H new ATOM 0 HE ARG A 91 -9.160 4.863 9.064 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -10.040 6.798 6.245 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -11.702 7.048 6.792 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -11.296 5.187 9.758 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -12.410 6.140 8.773 1.00 0.00 H new ATOM 625 N ASN A 92 -5.327 1.180 5.380 1.00 0.00 N ATOM 626 CA ASN A 92 -4.291 0.198 5.679 1.00 0.00 C ATOM 627 C ASN A 92 -2.932 0.873 5.839 1.00 0.00 C ATOM 628 O ASN A 92 -2.630 1.851 5.155 1.00 0.00 O ATOM 629 CB ASN A 92 -4.223 -0.855 4.572 1.00 0.00 C ATOM 630 CG ASN A 92 -5.597 -1.274 4.086 1.00 0.00 C ATOM 631 OD1 ASN A 92 -6.320 -1.991 4.778 1.00 0.00 O ATOM 632 ND2 ASN A 92 -5.964 -0.826 2.891 1.00 0.00 N ATOM 0 H ASN A 92 -5.032 1.927 4.752 1.00 0.00 H new ATOM 0 HA ASN A 92 -4.548 -0.290 6.619 1.00 0.00 H new ATOM 0 HB2 ASN A 92 -3.649 -0.460 3.734 1.00 0.00 H new ATOM 0 HB3 ASN A 92 -3.688 -1.731 4.940 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -6.878 -1.074 2.512 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -5.332 -0.234 2.352 1.00 0.00 H new ATOM 639 N GLN A 93 -2.117 0.343 6.745 1.00 0.00 N ATOM 640 CA GLN A 93 -0.790 0.894 6.994 1.00 0.00 C ATOM 641 C GLN A 93 0.228 0.329 6.009 1.00 0.00 C ATOM 642 O GLN A 93 0.132 -0.826 5.595 1.00 0.00 O ATOM 643 CB GLN A 93 -0.351 0.594 8.428 1.00 0.00 C ATOM 644 CG GLN A 93 -1.319 1.108 9.481 1.00 0.00 C ATOM 645 CD GLN A 93 -0.641 1.401 10.805 1.00 0.00 C ATOM 646 OE1 GLN A 93 0.451 1.970 10.843 1.00 0.00 O ATOM 647 NE2 GLN A 93 -1.285 1.013 11.899 1.00 0.00 N ATOM 0 H GLN A 93 -2.352 -0.467 7.319 1.00 0.00 H new ATOM 0 HA GLN A 93 -0.841 1.974 6.856 1.00 0.00 H new ATOM 0 HB2 GLN A 93 -0.237 -0.484 8.546 1.00 0.00 H new ATOM 0 HB3 GLN A 93 0.629 1.039 8.600 1.00 0.00 H new ATOM 0 HG2 GLN A 93 -1.800 2.015 9.115 1.00 0.00 H new ATOM 0 HG3 GLN A 93 -2.106 0.370 9.636 1.00 0.00 H new ATOM 0 HE21 GLN A 93 -2.188 0.545 11.820 1.00 0.00 H new ATOM 0 HE22 GLN A 93 -0.877 1.183 12.818 1.00 0.00 H new ATOM 656 N PHE A 94 1.203 1.152 5.636 1.00 0.00 N ATOM 657 CA PHE A 94 2.239 0.734 4.698 1.00 0.00 C ATOM 658 C PHE A 94 3.044 -0.434 5.261 1.00 0.00 C ATOM 659 O PHE A 94 3.197 -0.588 6.473 1.00 0.00 O ATOM 660 CB PHE A 94 3.172 1.905 4.381 1.00 0.00 C ATOM 661 CG PHE A 94 2.643 2.820 3.314 1.00 0.00 C ATOM 662 CD1 PHE A 94 1.333 3.269 3.354 1.00 0.00 C ATOM 663 CD2 PHE A 94 3.457 3.232 2.271 1.00 0.00 C ATOM 664 CE1 PHE A 94 0.844 4.110 2.372 1.00 0.00 C ATOM 665 CE2 PHE A 94 2.973 4.074 1.287 1.00 0.00 C ATOM 666 CZ PHE A 94 1.665 4.514 1.338 1.00 0.00 C ATOM 0 H PHE A 94 1.297 2.112 5.969 1.00 0.00 H new ATOM 0 HA PHE A 94 1.752 0.407 3.779 1.00 0.00 H new ATOM 0 HB2 PHE A 94 3.342 2.481 5.291 1.00 0.00 H new ATOM 0 HB3 PHE A 94 4.139 1.514 4.066 1.00 0.00 H new ATOM 0 HD1 PHE A 94 0.687 2.958 4.162 1.00 0.00 H new ATOM 0 HD2 PHE A 94 4.481 2.892 2.226 1.00 0.00 H new ATOM 0 HE1 PHE A 94 -0.180 4.451 2.414 1.00 0.00 H new ATOM 0 HE2 PHE A 94 3.617 4.387 0.479 1.00 0.00 H new ATOM 0 HZ PHE A 94 1.285 5.173 0.571 1.00 0.00 H new ATOM 676 N PRO A 95 3.571 -1.277 4.361 1.00 0.00 N ATOM 677 CA PRO A 95 4.369 -2.445 4.743 1.00 0.00 C ATOM 678 C PRO A 95 5.726 -2.057 5.320 1.00 0.00 C ATOM 679 O PRO A 95 6.175 -0.917 5.201 1.00 0.00 O ATOM 680 CB PRO A 95 4.545 -3.201 3.424 1.00 0.00 C ATOM 681 CG PRO A 95 4.414 -2.158 2.369 1.00 0.00 C ATOM 682 CD PRO A 95 3.429 -1.153 2.900 1.00 0.00 C ATOM 0 HA PRO A 95 3.885 -3.031 5.525 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.517 -3.693 3.376 1.00 0.00 H new ATOM 0 HB3 PRO A 95 3.789 -3.978 3.309 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.376 -1.690 2.162 1.00 0.00 H new ATOM 0 HG3 PRO A 95 4.063 -2.592 1.433 1.00 0.00 H new ATOM 0 HD2 PRO A 95 3.660 -0.144 2.558 1.00 0.00 H new ATOM 0 HD3 PRO A 95 2.413 -1.375 2.574 1.00 0.00 H new ATOM 690 N PRO A 96 6.397 -3.026 5.960 1.00 0.00 N ATOM 691 CA PRO A 96 7.714 -2.810 6.567 1.00 0.00 C ATOM 692 C PRO A 96 8.807 -2.606 5.523 1.00 0.00 C ATOM 693 O PRO A 96 9.577 -1.648 5.595 1.00 0.00 O ATOM 694 CB PRO A 96 7.959 -4.100 7.353 1.00 0.00 C ATOM 695 CG PRO A 96 7.137 -5.129 6.657 1.00 0.00 C ATOM 696 CD PRO A 96 5.923 -4.409 6.139 1.00 0.00 C ATOM 0 HA PRO A 96 7.737 -1.910 7.182 1.00 0.00 H new ATOM 0 HB2 PRO A 96 9.015 -4.370 7.352 1.00 0.00 H new ATOM 0 HB3 PRO A 96 7.659 -3.992 8.395 1.00 0.00 H new ATOM 0 HG2 PRO A 96 7.696 -5.588 5.842 1.00 0.00 H new ATOM 0 HG3 PRO A 96 6.854 -5.930 7.340 1.00 0.00 H new ATOM 0 HD2 PRO A 96 5.571 -4.838 5.201 1.00 0.00 H new ATOM 0 HD3 PRO A 96 5.093 -4.461 6.844 1.00 0.00 H new ATOM 704 N SER A 97 8.869 -3.513 4.553 1.00 0.00 N ATOM 705 CA SER A 97 9.871 -3.435 3.496 1.00 0.00 C ATOM 706 C SER A 97 9.217 -3.142 2.149 1.00 0.00 C ATOM 707 O SER A 97 8.833 -4.058 1.421 1.00 0.00 O ATOM 708 CB SER A 97 10.664 -4.741 3.418 1.00 0.00 C ATOM 709 OG SER A 97 11.821 -4.588 2.615 1.00 0.00 O ATOM 0 H SER A 97 8.237 -4.310 4.477 1.00 0.00 H new ATOM 0 HA SER A 97 10.553 -2.619 3.735 1.00 0.00 H new ATOM 0 HB2 SER A 97 10.953 -5.055 4.421 1.00 0.00 H new ATOM 0 HB3 SER A 97 10.033 -5.529 3.006 1.00 0.00 H new ATOM 0 HG SER A 97 12.311 -5.436 2.582 1.00 0.00 H new