USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=11 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 71 ASN : amide:sc= -1.44! C(o=-2.1!,f=-9.5!) USER MOD Set 1.2: A 74 CYS SG : rot 127:sc= -0.677 USER MOD Set 1.3: A 86 ASN : amide:sc= 0.012 K(o=-2.1,f=-10!) USER MOD Set 2.1: A 61 CYS SG : rot 132:sc= 0.697 USER MOD Set 2.2: A 66 CYS SG : rot -100:sc= -0.591 USER MOD Set 2.3: A 85 CYS SG : rot -174:sc= 0.58 USER MOD Set 2.4: A 88 CYS SG : rot -132:sc= -1.73 USER MOD Set 2.5: A 92 ASN : amide:sc= -1.41 K(o=-2.4,f=-3.8!) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.566 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= -0.668 K(o=-0.67,f=-5.1!) USER MOD Single : A 93 GLN : amide:sc=-0.00858 K(o=-0.0086,f=-1.3) USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 2.112 -4.576 -3.419 1.00 0.00 N ATOM 96 CA VAL A 59 1.303 -4.273 -2.245 1.00 0.00 C ATOM 97 C VAL A 59 -0.181 -4.477 -2.532 1.00 0.00 C ATOM 98 O VAL A 59 -0.771 -3.763 -3.344 1.00 0.00 O ATOM 99 CB VAL A 59 1.528 -2.826 -1.766 1.00 0.00 C ATOM 100 CG1 VAL A 59 0.633 -2.511 -0.577 1.00 0.00 C ATOM 101 CG2 VAL A 59 2.991 -2.603 -1.417 1.00 0.00 C ATOM 0 HA VAL A 59 1.616 -4.961 -1.459 1.00 0.00 H new ATOM 0 HB VAL A 59 1.264 -2.148 -2.577 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.806 -1.485 -0.253 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.411 -2.629 -0.866 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.862 -3.193 0.242 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.132 -1.576 -1.081 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.284 -3.289 -0.622 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.607 -2.784 -2.298 1.00 0.00 H new ATOM 111 N LEU A 60 -0.779 -5.454 -1.860 1.00 0.00 N ATOM 112 CA LEU A 60 -2.195 -5.752 -2.041 1.00 0.00 C ATOM 113 C LEU A 60 -3.017 -5.227 -0.869 1.00 0.00 C ATOM 114 O LEU A 60 -2.469 -4.840 0.164 1.00 0.00 O ATOM 115 CB LEU A 60 -2.404 -7.260 -2.190 1.00 0.00 C ATOM 116 CG LEU A 60 -1.610 -7.941 -3.306 1.00 0.00 C ATOM 117 CD1 LEU A 60 -1.701 -9.454 -3.180 1.00 0.00 C ATOM 118 CD2 LEU A 60 -2.110 -7.487 -4.670 1.00 0.00 C ATOM 0 H LEU A 60 -0.305 -6.054 -1.184 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.532 -5.253 -2.949 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.146 -7.737 -1.245 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.465 -7.444 -2.361 1.00 0.00 H new ATOM 0 HG LEU A 60 -0.564 -7.651 -3.209 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.130 -9.921 -3.983 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.294 -9.764 -2.217 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.744 -9.763 -3.250 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.534 -7.982 -5.452 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.163 -7.747 -4.776 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -1.992 -6.407 -4.760 1.00 0.00 H new ATOM 130 N CYS A 61 -4.335 -5.218 -1.034 1.00 0.00 N ATOM 131 CA CYS A 61 -5.234 -4.743 0.011 1.00 0.00 C ATOM 132 C CYS A 61 -5.316 -5.747 1.157 1.00 0.00 C ATOM 133 O CYS A 61 -5.121 -6.946 0.960 1.00 0.00 O ATOM 134 CB CYS A 61 -6.630 -4.493 -0.564 1.00 0.00 C ATOM 135 SG CYS A 61 -7.585 -3.223 0.329 1.00 0.00 S ATOM 0 H CYS A 61 -4.805 -5.535 -1.882 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.835 -3.806 0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.533 -4.193 -1.607 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -7.189 -5.428 -0.552 1.00 0.00 H new ATOM 0 HG CYS A 61 -8.091 -2.382 -0.523 1.00 0.00 H new ATOM 140 N SER A 62 -5.607 -5.248 2.354 1.00 0.00 N ATOM 141 CA SER A 62 -5.711 -6.100 3.532 1.00 0.00 C ATOM 142 C SER A 62 -6.914 -7.032 3.424 1.00 0.00 C ATOM 143 O SER A 62 -6.780 -8.252 3.528 1.00 0.00 O ATOM 144 CB SER A 62 -5.825 -5.247 4.797 1.00 0.00 C ATOM 145 OG SER A 62 -5.587 -6.022 5.959 1.00 0.00 O ATOM 0 H SER A 62 -5.775 -4.258 2.533 1.00 0.00 H new ATOM 0 HA SER A 62 -4.807 -6.706 3.592 1.00 0.00 H new ATOM 0 HB2 SER A 62 -5.110 -4.426 4.751 1.00 0.00 H new ATOM 0 HB3 SER A 62 -6.818 -4.802 4.851 1.00 0.00 H new ATOM 0 HG SER A 62 -5.664 -5.453 6.753 1.00 0.00 H new ATOM 151 N ARG A 63 -8.090 -6.448 3.215 1.00 0.00 N ATOM 152 CA ARG A 63 -9.318 -7.225 3.094 1.00 0.00 C ATOM 153 C ARG A 63 -9.141 -8.370 2.101 1.00 0.00 C ATOM 154 O ARG A 63 -8.862 -8.147 0.922 1.00 0.00 O ATOM 155 CB ARG A 63 -10.474 -6.325 2.652 1.00 0.00 C ATOM 156 CG ARG A 63 -11.845 -6.885 2.993 1.00 0.00 C ATOM 157 CD ARG A 63 -12.934 -5.839 2.810 1.00 0.00 C ATOM 158 NE ARG A 63 -12.780 -4.720 3.736 1.00 0.00 N ATOM 159 CZ ARG A 63 -13.173 -4.756 5.004 1.00 0.00 C ATOM 160 NH1 ARG A 63 -13.741 -5.848 5.495 1.00 0.00 N ATOM 161 NH2 ARG A 63 -12.998 -3.697 5.784 1.00 0.00 N ATOM 0 H ARG A 63 -8.218 -5.440 3.126 1.00 0.00 H new ATOM 0 HA ARG A 63 -9.549 -7.648 4.072 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -10.363 -5.348 3.122 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -10.412 -6.170 1.575 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -12.056 -7.746 2.359 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -11.849 -7.239 4.024 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -12.911 -5.467 1.786 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -13.910 -6.302 2.960 1.00 0.00 H new ATOM 0 HE ARG A 63 -12.347 -3.864 3.390 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -13.877 -6.664 4.899 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -14.042 -5.872 6.469 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -12.561 -2.855 5.410 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -13.300 -3.725 6.758 1.00 0.00 H new ATOM 175 N THR A 64 -9.306 -9.597 2.585 1.00 0.00 N ATOM 176 CA THR A 64 -9.163 -10.777 1.741 1.00 0.00 C ATOM 177 C THR A 64 -10.053 -10.680 0.507 1.00 0.00 C ATOM 178 O THR A 64 -9.626 -10.993 -0.606 1.00 0.00 O ATOM 179 CB THR A 64 -9.511 -12.064 2.511 1.00 0.00 C ATOM 180 OG1 THR A 64 -10.825 -11.960 3.071 1.00 0.00 O ATOM 181 CG2 THR A 64 -8.501 -12.321 3.620 1.00 0.00 C ATOM 0 H THR A 64 -9.539 -9.800 3.557 1.00 0.00 H new ATOM 0 HA THR A 64 -8.119 -10.820 1.431 1.00 0.00 H new ATOM 0 HB THR A 64 -9.480 -12.899 1.811 1.00 0.00 H new ATOM 0 HG1 THR A 64 -11.039 -12.783 3.558 1.00 0.00 H new ATOM 0 HG21 THR A 64 -8.767 -13.235 4.150 1.00 0.00 H new ATOM 0 HG22 THR A 64 -7.506 -12.429 3.188 1.00 0.00 H new ATOM 0 HG23 THR A 64 -8.505 -11.483 4.317 1.00 0.00 H new ATOM 189 N THR A 65 -11.293 -10.245 0.709 1.00 0.00 N ATOM 190 CA THR A 65 -12.243 -10.108 -0.388 1.00 0.00 C ATOM 191 C THR A 65 -11.748 -9.104 -1.422 1.00 0.00 C ATOM 192 O THR A 65 -11.897 -9.313 -2.627 1.00 0.00 O ATOM 193 CB THR A 65 -13.627 -9.664 0.121 1.00 0.00 C ATOM 194 OG1 THR A 65 -13.544 -8.350 0.683 1.00 0.00 O ATOM 195 CG2 THR A 65 -14.157 -10.635 1.165 1.00 0.00 C ATOM 0 H THR A 65 -11.663 -9.982 1.622 1.00 0.00 H new ATOM 0 HA THR A 65 -12.333 -11.090 -0.853 1.00 0.00 H new ATOM 0 HB THR A 65 -14.314 -9.654 -0.725 1.00 0.00 H new ATOM 0 HG1 THR A 65 -14.428 -8.074 1.003 1.00 0.00 H new ATOM 0 HG21 THR A 65 -15.135 -10.300 1.510 1.00 0.00 H new ATOM 0 HG22 THR A 65 -14.247 -11.628 0.725 1.00 0.00 H new ATOM 0 HG23 THR A 65 -13.469 -10.673 2.009 1.00 0.00 H new ATOM 203 N CYS A 66 -11.156 -8.014 -0.946 1.00 0.00 N ATOM 204 CA CYS A 66 -10.638 -6.976 -1.829 1.00 0.00 C ATOM 205 C CYS A 66 -9.308 -7.400 -2.444 1.00 0.00 C ATOM 206 O CYS A 66 -9.206 -7.592 -3.656 1.00 0.00 O ATOM 207 CB CYS A 66 -10.463 -5.664 -1.061 1.00 0.00 C ATOM 208 SG CYS A 66 -10.396 -4.185 -2.122 1.00 0.00 S ATOM 0 H CYS A 66 -11.023 -7.826 0.048 1.00 0.00 H new ATOM 0 HA CYS A 66 -11.358 -6.825 -2.633 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -11.287 -5.555 -0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -9.546 -5.719 -0.474 1.00 0.00 H new ATOM 0 HG CYS A 66 -9.158 -3.821 -2.282 1.00 0.00 H new ATOM 213 N ARG A 67 -8.291 -7.544 -1.601 1.00 0.00 N ATOM 214 CA ARG A 67 -6.967 -7.944 -2.061 1.00 0.00 C ATOM 215 C ARG A 67 -6.655 -7.327 -3.422 1.00 0.00 C ATOM 216 O ARG A 67 -6.146 -8.000 -4.317 1.00 0.00 O ATOM 217 CB ARG A 67 -6.873 -9.469 -2.147 1.00 0.00 C ATOM 218 CG ARG A 67 -6.836 -10.153 -0.790 1.00 0.00 C ATOM 219 CD ARG A 67 -5.443 -10.108 -0.181 1.00 0.00 C ATOM 220 NE ARG A 67 -5.461 -10.414 1.247 1.00 0.00 N ATOM 221 CZ ARG A 67 -4.383 -10.775 1.934 1.00 0.00 C ATOM 222 NH1 ARG A 67 -3.208 -10.874 1.328 1.00 0.00 N ATOM 223 NH2 ARG A 67 -4.479 -11.037 3.232 1.00 0.00 N ATOM 0 H ARG A 67 -8.359 -7.389 -0.595 1.00 0.00 H new ATOM 0 HA ARG A 67 -6.234 -7.581 -1.340 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -7.726 -9.846 -2.712 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -5.976 -9.739 -2.705 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -7.544 -9.668 -0.118 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -7.155 -11.190 -0.895 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -4.799 -10.820 -0.696 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -5.012 -9.119 -0.335 1.00 0.00 H new ATOM 0 HE ARG A 67 -6.349 -10.347 1.744 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.130 -10.673 0.331 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.382 -11.151 1.859 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -5.381 -10.961 3.702 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -3.651 -11.314 3.759 1.00 0.00 H new ATOM 237 N ALA A 68 -6.965 -6.043 -3.568 1.00 0.00 N ATOM 238 CA ALA A 68 -6.716 -5.336 -4.818 1.00 0.00 C ATOM 239 C ALA A 68 -5.296 -4.783 -4.863 1.00 0.00 C ATOM 240 O ALA A 68 -4.778 -4.295 -3.859 1.00 0.00 O ATOM 241 CB ALA A 68 -7.727 -4.213 -4.999 1.00 0.00 C ATOM 0 H ALA A 68 -7.389 -5.472 -2.837 1.00 0.00 H new ATOM 0 HA ALA A 68 -6.827 -6.047 -5.637 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -7.529 -3.693 -5.936 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -8.734 -4.630 -5.020 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -7.643 -3.510 -4.170 1.00 0.00 H new ATOM 247 N ALA A 69 -4.671 -4.864 -6.033 1.00 0.00 N ATOM 248 CA ALA A 69 -3.310 -4.371 -6.209 1.00 0.00 C ATOM 249 C ALA A 69 -3.270 -2.847 -6.171 1.00 0.00 C ATOM 250 O ALA A 69 -4.138 -2.179 -6.734 1.00 0.00 O ATOM 251 CB ALA A 69 -2.728 -4.884 -7.517 1.00 0.00 C ATOM 0 H ALA A 69 -5.086 -5.267 -6.874 1.00 0.00 H new ATOM 0 HA ALA A 69 -2.704 -4.745 -5.384 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -1.712 -4.508 -7.635 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.713 -5.974 -7.506 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.342 -4.538 -8.349 1.00 0.00 H new ATOM 257 N LEU A 70 -2.258 -2.304 -5.504 1.00 0.00 N ATOM 258 CA LEU A 70 -2.105 -0.857 -5.392 1.00 0.00 C ATOM 259 C LEU A 70 -2.369 -0.176 -6.731 1.00 0.00 C ATOM 260 O LEU A 70 -1.797 -0.552 -7.753 1.00 0.00 O ATOM 261 CB LEU A 70 -0.699 -0.510 -4.899 1.00 0.00 C ATOM 262 CG LEU A 70 -0.417 0.974 -4.664 1.00 0.00 C ATOM 263 CD1 LEU A 70 -1.022 1.430 -3.345 1.00 0.00 C ATOM 264 CD2 LEU A 70 1.081 1.243 -4.688 1.00 0.00 C ATOM 0 H LEU A 70 -1.531 -2.843 -5.033 1.00 0.00 H new ATOM 0 HA LEU A 70 -2.837 -0.494 -4.670 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.520 -1.045 -3.966 1.00 0.00 H new ATOM 0 HB3 LEU A 70 0.022 -0.886 -5.625 1.00 0.00 H new ATOM 0 HG LEU A 70 -0.881 1.544 -5.469 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -0.811 2.489 -3.195 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -2.101 1.274 -3.366 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -0.588 0.854 -2.527 1.00 0.00 H new ATOM 0 HD21 LEU A 70 1.263 2.304 -4.519 1.00 0.00 H new ATOM 0 HD22 LEU A 70 1.568 0.662 -3.904 1.00 0.00 H new ATOM 0 HD23 LEU A 70 1.487 0.955 -5.658 1.00 0.00 H new ATOM 276 N ASN A 71 -3.238 0.829 -6.716 1.00 0.00 N ATOM 277 CA ASN A 71 -3.578 1.564 -7.930 1.00 0.00 C ATOM 278 C ASN A 71 -3.390 3.064 -7.727 1.00 0.00 C ATOM 279 O ASN A 71 -3.442 3.576 -6.608 1.00 0.00 O ATOM 280 CB ASN A 71 -5.021 1.270 -8.342 1.00 0.00 C ATOM 281 CG ASN A 71 -5.940 1.097 -7.148 1.00 0.00 C ATOM 282 OD1 ASN A 71 -5.609 0.394 -6.193 1.00 0.00 O ATOM 283 ND2 ASN A 71 -7.102 1.738 -7.197 1.00 0.00 N ATOM 0 H ASN A 71 -3.720 1.153 -5.878 1.00 0.00 H new ATOM 0 HA ASN A 71 -2.907 1.236 -8.724 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -5.390 2.083 -8.966 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -5.045 0.365 -8.950 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -7.761 1.658 -6.423 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -7.335 2.310 -8.009 1.00 0.00 H new ATOM 290 N PRO A 72 -3.166 3.788 -8.834 1.00 0.00 N ATOM 291 CA PRO A 72 -2.967 5.240 -8.805 1.00 0.00 C ATOM 292 C PRO A 72 -4.246 5.993 -8.453 1.00 0.00 C ATOM 293 O PRO A 72 -4.228 7.209 -8.258 1.00 0.00 O ATOM 294 CB PRO A 72 -2.530 5.567 -10.235 1.00 0.00 C ATOM 295 CG PRO A 72 -3.105 4.473 -11.066 1.00 0.00 C ATOM 296 CD PRO A 72 -3.091 3.243 -10.201 1.00 0.00 C ATOM 0 HA PRO A 72 -2.244 5.537 -8.046 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -2.903 6.541 -10.550 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -1.444 5.599 -10.319 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -4.119 4.716 -11.382 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -2.517 4.320 -11.971 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -3.934 2.588 -10.420 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -2.185 2.656 -10.351 1.00 0.00 H new ATOM 304 N LEU A 73 -5.353 5.264 -8.373 1.00 0.00 N ATOM 305 CA LEU A 73 -6.642 5.863 -8.043 1.00 0.00 C ATOM 306 C LEU A 73 -6.843 5.925 -6.533 1.00 0.00 C ATOM 307 O LEU A 73 -7.490 6.840 -6.020 1.00 0.00 O ATOM 308 CB LEU A 73 -7.777 5.066 -8.688 1.00 0.00 C ATOM 309 CG LEU A 73 -7.614 4.748 -10.175 1.00 0.00 C ATOM 310 CD1 LEU A 73 -8.325 3.450 -10.525 1.00 0.00 C ATOM 311 CD2 LEU A 73 -8.141 5.894 -11.027 1.00 0.00 C ATOM 0 H LEU A 73 -5.385 4.257 -8.532 1.00 0.00 H new ATOM 0 HA LEU A 73 -6.653 6.880 -8.434 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -7.888 4.127 -8.146 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -8.705 5.622 -8.556 1.00 0.00 H new ATOM 0 HG LEU A 73 -6.552 4.624 -10.386 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -8.198 3.240 -11.587 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -7.901 2.634 -9.941 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -9.387 3.544 -10.298 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -8.017 5.650 -12.082 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -9.198 6.050 -10.813 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -7.586 6.803 -10.797 1.00 0.00 H new ATOM 323 N CYS A 74 -6.285 4.949 -5.826 1.00 0.00 N ATOM 324 CA CYS A 74 -6.402 4.894 -4.373 1.00 0.00 C ATOM 325 C CYS A 74 -5.778 6.128 -3.730 1.00 0.00 C ATOM 326 O CYS A 74 -4.722 6.594 -4.155 1.00 0.00 O ATOM 327 CB CYS A 74 -5.731 3.629 -3.835 1.00 0.00 C ATOM 328 SG CYS A 74 -6.628 2.103 -4.204 1.00 0.00 S ATOM 0 H CYS A 74 -5.747 4.185 -6.235 1.00 0.00 H new ATOM 0 HA CYS A 74 -7.462 4.871 -4.119 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -4.727 3.558 -4.253 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -5.621 3.721 -2.754 1.00 0.00 H new ATOM 0 HG CYS A 74 -5.828 1.259 -4.785 1.00 0.00 H new ATOM 334 N GLN A 75 -6.440 6.653 -2.704 1.00 0.00 N ATOM 335 CA GLN A 75 -5.952 7.835 -2.004 1.00 0.00 C ATOM 336 C GLN A 75 -4.809 7.475 -1.060 1.00 0.00 C ATOM 337 O GLN A 75 -5.034 7.115 0.095 1.00 0.00 O ATOM 338 CB GLN A 75 -7.087 8.495 -1.220 1.00 0.00 C ATOM 339 CG GLN A 75 -7.963 9.403 -2.068 1.00 0.00 C ATOM 340 CD GLN A 75 -9.079 10.049 -1.269 1.00 0.00 C ATOM 341 OE1 GLN A 75 -10.226 9.601 -1.309 1.00 0.00 O ATOM 342 NE2 GLN A 75 -8.749 11.107 -0.538 1.00 0.00 N ATOM 0 H GLN A 75 -7.316 6.278 -2.339 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.578 8.538 -2.748 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -7.708 7.719 -0.773 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -6.662 9.075 -0.401 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -7.346 10.181 -2.518 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -8.394 8.826 -2.886 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -7.786 11.444 -0.534 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -9.458 11.583 0.020 1.00 0.00 H new ATOM 351 N VAL A 76 -3.581 7.574 -1.560 1.00 0.00 N ATOM 352 CA VAL A 76 -2.403 7.260 -0.762 1.00 0.00 C ATOM 353 C VAL A 76 -1.953 8.468 0.053 1.00 0.00 C ATOM 354 O VAL A 76 -1.639 9.521 -0.502 1.00 0.00 O ATOM 355 CB VAL A 76 -1.234 6.788 -1.647 1.00 0.00 C ATOM 356 CG1 VAL A 76 0.008 6.542 -0.806 1.00 0.00 C ATOM 357 CG2 VAL A 76 -1.623 5.535 -2.418 1.00 0.00 C ATOM 0 H VAL A 76 -3.377 7.869 -2.515 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.686 6.453 -0.086 1.00 0.00 H new ATOM 0 HB VAL A 76 -1.005 7.574 -2.366 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.823 6.209 -1.449 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.296 7.465 -0.304 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -0.203 5.775 -0.061 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.786 5.215 -3.038 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.879 4.741 -1.717 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -2.483 5.750 -3.052 1.00 0.00 H new ATOM 367 N ASP A 77 -1.923 8.308 1.371 1.00 0.00 N ATOM 368 CA ASP A 77 -1.510 9.385 2.263 1.00 0.00 C ATOM 369 C ASP A 77 -0.069 9.186 2.723 1.00 0.00 C ATOM 370 O ASP A 77 0.183 8.839 3.876 1.00 0.00 O ATOM 371 CB ASP A 77 -2.440 9.456 3.475 1.00 0.00 C ATOM 372 CG ASP A 77 -2.562 10.863 4.028 1.00 0.00 C ATOM 373 OD1 ASP A 77 -2.508 11.821 3.229 1.00 0.00 O ATOM 374 OD2 ASP A 77 -2.714 11.005 5.260 1.00 0.00 O ATOM 0 H ASP A 77 -2.180 7.443 1.846 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.571 10.324 1.713 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -3.428 9.092 3.193 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -2.067 8.793 4.255 1.00 0.00 H new ATOM 379 N TYR A 78 0.873 9.409 1.812 1.00 0.00 N ATOM 380 CA TYR A 78 2.289 9.252 2.123 1.00 0.00 C ATOM 381 C TYR A 78 2.644 9.969 3.422 1.00 0.00 C ATOM 382 O TYR A 78 3.540 9.545 4.153 1.00 0.00 O ATOM 383 CB TYR A 78 3.147 9.792 0.978 1.00 0.00 C ATOM 384 CG TYR A 78 3.032 8.986 -0.297 1.00 0.00 C ATOM 385 CD1 TYR A 78 3.619 7.731 -0.403 1.00 0.00 C ATOM 386 CD2 TYR A 78 2.336 9.479 -1.393 1.00 0.00 C ATOM 387 CE1 TYR A 78 3.517 6.992 -1.566 1.00 0.00 C ATOM 388 CE2 TYR A 78 2.228 8.746 -2.559 1.00 0.00 C ATOM 389 CZ TYR A 78 2.821 7.503 -2.641 1.00 0.00 C ATOM 390 OH TYR A 78 2.716 6.769 -3.800 1.00 0.00 O ATOM 0 H TYR A 78 0.681 9.699 0.853 1.00 0.00 H new ATOM 0 HA TYR A 78 2.492 8.188 2.249 1.00 0.00 H new ATOM 0 HB2 TYR A 78 2.858 10.823 0.774 1.00 0.00 H new ATOM 0 HB3 TYR A 78 4.190 9.810 1.294 1.00 0.00 H new ATOM 0 HD1 TYR A 78 4.164 7.327 0.437 1.00 0.00 H new ATOM 0 HD2 TYR A 78 1.871 10.452 -1.333 1.00 0.00 H new ATOM 0 HE1 TYR A 78 3.980 6.019 -1.633 1.00 0.00 H new ATOM 0 HE2 TYR A 78 1.682 9.144 -3.402 1.00 0.00 H new ATOM 0 HH TYR A 78 2.193 7.271 -4.459 1.00 0.00 H new ATOM 400 N ARG A 79 1.936 11.058 3.702 1.00 0.00 N ATOM 401 CA ARG A 79 2.176 11.836 4.911 1.00 0.00 C ATOM 402 C ARG A 79 1.922 10.994 6.158 1.00 0.00 C ATOM 403 O ARG A 79 2.822 10.783 6.970 1.00 0.00 O ATOM 404 CB ARG A 79 1.283 13.078 4.931 1.00 0.00 C ATOM 405 CG ARG A 79 0.991 13.596 6.329 1.00 0.00 C ATOM 406 CD ARG A 79 0.774 15.102 6.331 1.00 0.00 C ATOM 407 NE ARG A 79 0.023 15.545 7.502 1.00 0.00 N ATOM 408 CZ ARG A 79 0.074 16.782 7.983 1.00 0.00 C ATOM 409 NH1 ARG A 79 0.837 17.694 7.396 1.00 0.00 N ATOM 410 NH2 ARG A 79 -0.639 17.109 9.054 1.00 0.00 N ATOM 0 H ARG A 79 1.191 11.422 3.108 1.00 0.00 H new ATOM 0 HA ARG A 79 3.220 12.148 4.910 1.00 0.00 H new ATOM 0 HB2 ARG A 79 1.761 13.868 4.353 1.00 0.00 H new ATOM 0 HB3 ARG A 79 0.341 12.846 4.435 1.00 0.00 H new ATOM 0 HG2 ARG A 79 0.105 13.099 6.725 1.00 0.00 H new ATOM 0 HG3 ARG A 79 1.820 13.346 6.991 1.00 0.00 H new ATOM 0 HD2 ARG A 79 1.739 15.607 6.307 1.00 0.00 H new ATOM 0 HD3 ARG A 79 0.240 15.392 5.426 1.00 0.00 H new ATOM 0 HE ARG A 79 -0.574 14.867 7.977 1.00 0.00 H new ATOM 0 HH11 ARG A 79 1.386 17.446 6.573 1.00 0.00 H new ATOM 0 HH12 ARG A 79 0.874 18.643 7.767 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -1.227 16.410 9.508 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -0.599 18.059 9.423 1.00 0.00 H new ATOM 424 N ALA A 80 0.690 10.517 6.303 1.00 0.00 N ATOM 425 CA ALA A 80 0.318 9.697 7.450 1.00 0.00 C ATOM 426 C ALA A 80 0.522 8.215 7.154 1.00 0.00 C ATOM 427 O ALA A 80 -0.159 7.359 7.719 1.00 0.00 O ATOM 428 CB ALA A 80 -1.127 9.966 7.844 1.00 0.00 C ATOM 0 H ALA A 80 -0.067 10.684 5.641 1.00 0.00 H new ATOM 0 HA ALA A 80 0.966 9.966 8.284 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -1.392 9.347 8.701 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -1.243 11.018 8.106 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.783 9.726 7.007 1.00 0.00 H new ATOM 434 N LYS A 81 1.462 7.918 6.264 1.00 0.00 N ATOM 435 CA LYS A 81 1.756 6.539 5.892 1.00 0.00 C ATOM 436 C LYS A 81 0.487 5.692 5.895 1.00 0.00 C ATOM 437 O LYS A 81 0.461 4.596 6.456 1.00 0.00 O ATOM 438 CB LYS A 81 2.785 5.938 6.854 1.00 0.00 C ATOM 439 CG LYS A 81 4.180 6.517 6.691 1.00 0.00 C ATOM 440 CD LYS A 81 5.249 5.518 7.101 1.00 0.00 C ATOM 441 CE LYS A 81 6.619 6.171 7.185 1.00 0.00 C ATOM 442 NZ LYS A 81 7.715 5.163 7.194 1.00 0.00 N ATOM 0 H LYS A 81 2.034 8.614 5.786 1.00 0.00 H new ATOM 0 HA LYS A 81 2.168 6.541 4.883 1.00 0.00 H new ATOM 0 HB2 LYS A 81 2.451 6.101 7.879 1.00 0.00 H new ATOM 0 HB3 LYS A 81 2.828 4.860 6.700 1.00 0.00 H new ATOM 0 HG2 LYS A 81 4.334 6.811 5.653 1.00 0.00 H new ATOM 0 HG3 LYS A 81 4.273 7.420 7.295 1.00 0.00 H new ATOM 0 HD2 LYS A 81 4.992 5.084 8.067 1.00 0.00 H new ATOM 0 HD3 LYS A 81 5.278 4.699 6.382 1.00 0.00 H new ATOM 0 HE2 LYS A 81 6.752 6.845 6.339 1.00 0.00 H new ATOM 0 HE3 LYS A 81 6.677 6.778 8.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 8.633 5.649 7.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 7.603 4.535 8.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 7.676 4.600 6.320 1.00 0.00 H new ATOM 456 N LEU A 82 -0.562 6.206 5.264 1.00 0.00 N ATOM 457 CA LEU A 82 -1.835 5.496 5.192 1.00 0.00 C ATOM 458 C LEU A 82 -2.500 5.707 3.836 1.00 0.00 C ATOM 459 O LEU A 82 -2.703 6.841 3.402 1.00 0.00 O ATOM 460 CB LEU A 82 -2.768 5.968 6.309 1.00 0.00 C ATOM 461 CG LEU A 82 -2.593 5.281 7.664 1.00 0.00 C ATOM 462 CD1 LEU A 82 -3.372 6.020 8.741 1.00 0.00 C ATOM 463 CD2 LEU A 82 -3.034 3.827 7.586 1.00 0.00 C ATOM 0 H LEU A 82 -0.557 7.112 4.795 1.00 0.00 H new ATOM 0 HA LEU A 82 -1.637 4.431 5.317 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -2.625 7.040 6.446 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -3.797 5.823 5.981 1.00 0.00 H new ATOM 0 HG LEU A 82 -1.536 5.305 7.928 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -3.236 5.517 9.698 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -3.008 7.045 8.815 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -4.431 6.028 8.483 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -2.902 3.354 8.559 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -4.085 3.780 7.299 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -2.432 3.303 6.844 1.00 0.00 H new ATOM 475 N TRP A 83 -2.838 4.608 3.172 1.00 0.00 N ATOM 476 CA TRP A 83 -3.483 4.672 1.865 1.00 0.00 C ATOM 477 C TRP A 83 -4.886 4.077 1.920 1.00 0.00 C ATOM 478 O TRP A 83 -5.072 2.943 2.359 1.00 0.00 O ATOM 479 CB TRP A 83 -2.643 3.933 0.822 1.00 0.00 C ATOM 480 CG TRP A 83 -2.506 2.467 1.100 1.00 0.00 C ATOM 481 CD1 TRP A 83 -1.746 1.885 2.075 1.00 0.00 C ATOM 482 CD2 TRP A 83 -3.144 1.397 0.395 1.00 0.00 C ATOM 483 NE1 TRP A 83 -1.874 0.518 2.018 1.00 0.00 N ATOM 484 CE2 TRP A 83 -2.727 0.194 0.996 1.00 0.00 C ATOM 485 CE3 TRP A 83 -4.029 1.339 -0.685 1.00 0.00 C ATOM 486 CZ2 TRP A 83 -3.165 -1.051 0.551 1.00 0.00 C ATOM 487 CZ3 TRP A 83 -4.462 0.103 -1.126 1.00 0.00 C ATOM 488 CH2 TRP A 83 -4.031 -1.079 -0.508 1.00 0.00 C ATOM 0 H TRP A 83 -2.676 3.662 3.517 1.00 0.00 H new ATOM 0 HA TRP A 83 -3.564 5.721 1.579 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -3.095 4.068 -0.160 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.651 4.382 0.781 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -1.135 2.421 2.786 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -1.409 -0.147 2.636 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -4.369 2.244 -1.166 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -2.833 -1.963 1.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -5.144 0.047 -1.961 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -4.389 -2.030 -0.875 1.00 0.00 H new ATOM 499 N ALA A 84 -5.869 4.850 1.472 1.00 0.00 N ATOM 500 CA ALA A 84 -7.255 4.398 1.468 1.00 0.00 C ATOM 501 C ALA A 84 -7.622 3.763 0.131 1.00 0.00 C ATOM 502 O ALA A 84 -7.317 4.306 -0.931 1.00 0.00 O ATOM 503 CB ALA A 84 -8.190 5.558 1.778 1.00 0.00 C ATOM 0 H ALA A 84 -5.732 5.792 1.107 1.00 0.00 H new ATOM 0 HA ALA A 84 -7.366 3.640 2.243 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -9.221 5.206 1.772 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -7.952 5.965 2.761 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -8.068 6.336 1.024 1.00 0.00 H new ATOM 509 N CYS A 85 -8.278 2.608 0.190 1.00 0.00 N ATOM 510 CA CYS A 85 -8.685 1.898 -1.016 1.00 0.00 C ATOM 511 C CYS A 85 -9.788 2.657 -1.749 1.00 0.00 C ATOM 512 O CYS A 85 -10.548 3.409 -1.140 1.00 0.00 O ATOM 513 CB CYS A 85 -9.168 0.489 -0.664 1.00 0.00 C ATOM 514 SG CYS A 85 -9.142 -0.677 -2.064 1.00 0.00 S ATOM 0 H CYS A 85 -8.539 2.145 1.060 1.00 0.00 H new ATOM 0 HA CYS A 85 -7.819 1.825 -1.674 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -8.544 0.092 0.137 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -10.185 0.551 -0.276 1.00 0.00 H new ATOM 0 HG CYS A 85 -9.687 -1.801 -1.703 1.00 0.00 H new ATOM 519 N ASN A 86 -9.867 2.455 -3.060 1.00 0.00 N ATOM 520 CA ASN A 86 -10.876 3.121 -3.876 1.00 0.00 C ATOM 521 C ASN A 86 -12.130 2.261 -3.999 1.00 0.00 C ATOM 522 O ASN A 86 -13.213 2.763 -4.299 1.00 0.00 O ATOM 523 CB ASN A 86 -10.315 3.428 -5.266 1.00 0.00 C ATOM 524 CG ASN A 86 -10.256 2.197 -6.150 1.00 0.00 C ATOM 525 OD1 ASN A 86 -9.417 1.318 -5.954 1.00 0.00 O ATOM 526 ND2 ASN A 86 -11.150 2.129 -7.130 1.00 0.00 N ATOM 0 H ASN A 86 -9.245 1.836 -3.580 1.00 0.00 H new ATOM 0 HA ASN A 86 -11.146 4.056 -3.386 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -10.934 4.187 -5.745 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -9.314 3.849 -5.166 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -11.159 1.325 -7.757 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -11.827 2.881 -7.256 1.00 0.00 H new ATOM 533 N PHE A 87 -11.975 0.962 -3.765 1.00 0.00 N ATOM 534 CA PHE A 87 -13.095 0.031 -3.850 1.00 0.00 C ATOM 535 C PHE A 87 -13.676 -0.248 -2.468 1.00 0.00 C ATOM 536 O PHE A 87 -14.745 0.255 -2.117 1.00 0.00 O ATOM 537 CB PHE A 87 -12.648 -1.279 -4.502 1.00 0.00 C ATOM 538 CG PHE A 87 -12.163 -1.111 -5.914 1.00 0.00 C ATOM 539 CD1 PHE A 87 -13.063 -0.969 -6.958 1.00 0.00 C ATOM 540 CD2 PHE A 87 -10.806 -1.095 -6.197 1.00 0.00 C ATOM 541 CE1 PHE A 87 -12.619 -0.816 -8.257 1.00 0.00 C ATOM 542 CE2 PHE A 87 -10.356 -0.941 -7.494 1.00 0.00 C ATOM 543 CZ PHE A 87 -11.264 -0.800 -8.526 1.00 0.00 C ATOM 0 H PHE A 87 -11.085 0.530 -3.515 1.00 0.00 H new ATOM 0 HA PHE A 87 -13.870 0.489 -4.465 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -11.852 -1.721 -3.903 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -13.481 -1.982 -4.494 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -14.123 -0.978 -6.754 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -10.092 -1.204 -5.394 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -13.331 -0.709 -9.062 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -9.296 -0.931 -7.701 1.00 0.00 H new ATOM 0 HZ PHE A 87 -10.915 -0.678 -9.541 1.00 0.00 H new ATOM 553 N CYS A 88 -12.966 -1.053 -1.685 1.00 0.00 N ATOM 554 CA CYS A 88 -13.410 -1.402 -0.341 1.00 0.00 C ATOM 555 C CYS A 88 -13.413 -0.174 0.566 1.00 0.00 C ATOM 556 O CYS A 88 -14.134 -0.128 1.563 1.00 0.00 O ATOM 557 CB CYS A 88 -12.507 -2.485 0.252 1.00 0.00 C ATOM 558 SG CYS A 88 -10.923 -1.861 0.899 1.00 0.00 S ATOM 0 H CYS A 88 -12.079 -1.476 -1.959 1.00 0.00 H new ATOM 0 HA CYS A 88 -14.428 -1.785 -0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -13.043 -2.989 1.057 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -12.305 -3.234 -0.514 1.00 0.00 H new ATOM 0 HG CYS A 88 -9.951 -2.604 0.458 1.00 0.00 H new ATOM 563 N TYR A 89 -12.603 0.817 0.213 1.00 0.00 N ATOM 564 CA TYR A 89 -12.510 2.044 0.995 1.00 0.00 C ATOM 565 C TYR A 89 -12.104 1.743 2.434 1.00 0.00 C ATOM 566 O TYR A 89 -12.752 2.191 3.380 1.00 0.00 O ATOM 567 CB TYR A 89 -13.846 2.789 0.975 1.00 0.00 C ATOM 568 CG TYR A 89 -13.973 3.775 -0.164 1.00 0.00 C ATOM 569 CD1 TYR A 89 -13.095 4.845 -0.283 1.00 0.00 C ATOM 570 CD2 TYR A 89 -14.971 3.637 -1.121 1.00 0.00 C ATOM 571 CE1 TYR A 89 -13.207 5.749 -1.322 1.00 0.00 C ATOM 572 CE2 TYR A 89 -15.090 4.535 -2.163 1.00 0.00 C ATOM 573 CZ TYR A 89 -14.206 5.589 -2.260 1.00 0.00 C ATOM 574 OH TYR A 89 -14.322 6.487 -3.296 1.00 0.00 O ATOM 0 H TYR A 89 -12.001 0.795 -0.610 1.00 0.00 H new ATOM 0 HA TYR A 89 -11.743 2.675 0.545 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -14.656 2.063 0.908 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -13.971 3.319 1.919 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -12.311 4.972 0.449 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -15.666 2.813 -1.048 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -12.517 6.576 -1.399 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -15.871 4.413 -2.898 1.00 0.00 H new ATOM 0 HH TYR A 89 -15.075 6.231 -3.868 1.00 0.00 H new ATOM 584 N GLN A 90 -11.027 0.980 2.591 1.00 0.00 N ATOM 585 CA GLN A 90 -10.534 0.619 3.915 1.00 0.00 C ATOM 586 C GLN A 90 -9.144 1.197 4.155 1.00 0.00 C ATOM 587 O GLN A 90 -8.284 1.157 3.275 1.00 0.00 O ATOM 588 CB GLN A 90 -10.500 -0.903 4.072 1.00 0.00 C ATOM 589 CG GLN A 90 -9.857 -1.367 5.368 1.00 0.00 C ATOM 590 CD GLN A 90 -10.709 -1.062 6.585 1.00 0.00 C ATOM 591 OE1 GLN A 90 -11.599 -0.213 6.536 1.00 0.00 O ATOM 592 NE2 GLN A 90 -10.440 -1.755 7.685 1.00 0.00 N ATOM 0 H GLN A 90 -10.480 0.600 1.819 1.00 0.00 H new ATOM 0 HA GLN A 90 -11.215 1.039 4.655 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -11.519 -1.288 4.024 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -9.956 -1.334 3.232 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -9.677 -2.441 5.315 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -8.885 -0.886 5.480 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -9.693 -2.449 7.680 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -10.981 -1.593 8.535 1.00 0.00 H new ATOM 601 N ARG A 91 -8.930 1.735 5.351 1.00 0.00 N ATOM 602 CA ARG A 91 -7.645 2.324 5.706 1.00 0.00 C ATOM 603 C ARG A 91 -6.590 1.241 5.917 1.00 0.00 C ATOM 604 O ARG A 91 -6.676 0.451 6.856 1.00 0.00 O ATOM 605 CB ARG A 91 -7.780 3.172 6.972 1.00 0.00 C ATOM 606 CG ARG A 91 -8.351 4.557 6.719 1.00 0.00 C ATOM 607 CD ARG A 91 -7.271 5.532 6.275 1.00 0.00 C ATOM 608 NE ARG A 91 -7.825 6.659 5.529 1.00 0.00 N ATOM 609 CZ ARG A 91 -8.321 7.748 6.104 1.00 0.00 C ATOM 610 NH1 ARG A 91 -8.333 7.858 7.425 1.00 0.00 N ATOM 611 NH2 ARG A 91 -8.807 8.731 5.357 1.00 0.00 N ATOM 0 H ARG A 91 -9.631 1.775 6.091 1.00 0.00 H new ATOM 0 HA ARG A 91 -7.327 2.962 4.882 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -8.420 2.649 7.683 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -6.800 3.272 7.438 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -9.126 4.498 5.955 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -8.826 4.927 7.627 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -6.736 5.904 7.149 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -6.543 5.009 5.655 1.00 0.00 H new ATOM 0 HE ARG A 91 -7.831 6.606 4.510 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -7.960 7.105 8.003 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -8.715 8.696 7.864 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -8.800 8.650 4.340 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -9.188 9.567 5.800 1.00 0.00 H new ATOM 625 N ASN A 92 -5.597 1.211 5.035 1.00 0.00 N ATOM 626 CA ASN A 92 -4.526 0.224 5.123 1.00 0.00 C ATOM 627 C ASN A 92 -3.187 0.898 5.404 1.00 0.00 C ATOM 628 O ASN A 92 -2.933 2.011 4.945 1.00 0.00 O ATOM 629 CB ASN A 92 -4.441 -0.584 3.826 1.00 0.00 C ATOM 630 CG ASN A 92 -5.747 -1.278 3.491 1.00 0.00 C ATOM 631 OD1 ASN A 92 -6.050 -2.346 4.024 1.00 0.00 O ATOM 632 ND2 ASN A 92 -6.526 -0.673 2.602 1.00 0.00 N ATOM 0 H ASN A 92 -5.511 1.858 4.251 1.00 0.00 H new ATOM 0 HA ASN A 92 -4.754 -0.450 5.949 1.00 0.00 H new ATOM 0 HB2 ASN A 92 -4.164 0.078 3.006 1.00 0.00 H new ATOM 0 HB3 ASN A 92 -3.650 -1.328 3.916 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -7.417 -1.093 2.335 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -6.234 0.211 2.186 1.00 0.00 H new ATOM 639 N GLN A 93 -2.334 0.215 6.161 1.00 0.00 N ATOM 640 CA GLN A 93 -1.021 0.748 6.503 1.00 0.00 C ATOM 641 C GLN A 93 0.047 0.218 5.552 1.00 0.00 C ATOM 642 O GLN A 93 -0.073 -0.886 5.020 1.00 0.00 O ATOM 643 CB GLN A 93 -0.660 0.386 7.945 1.00 0.00 C ATOM 644 CG GLN A 93 -1.398 1.217 8.983 1.00 0.00 C ATOM 645 CD GLN A 93 -1.313 0.621 10.375 1.00 0.00 C ATOM 646 OE1 GLN A 93 -0.747 -0.456 10.568 1.00 0.00 O ATOM 647 NE2 GLN A 93 -1.878 1.319 11.353 1.00 0.00 N ATOM 0 H GLN A 93 -2.529 -0.708 6.549 1.00 0.00 H new ATOM 0 HA GLN A 93 -1.062 1.833 6.407 1.00 0.00 H new ATOM 0 HB2 GLN A 93 -0.880 -0.668 8.112 1.00 0.00 H new ATOM 0 HB3 GLN A 93 0.413 0.514 8.085 1.00 0.00 H new ATOM 0 HG2 GLN A 93 -0.984 2.225 8.997 1.00 0.00 H new ATOM 0 HG3 GLN A 93 -2.445 1.307 8.694 1.00 0.00 H new ATOM 0 HE21 GLN A 93 -2.336 2.207 11.147 1.00 0.00 H new ATOM 0 HE22 GLN A 93 -1.854 0.967 12.310 1.00 0.00 H new ATOM 656 N PHE A 94 1.091 1.013 5.341 1.00 0.00 N ATOM 657 CA PHE A 94 2.180 0.625 4.452 1.00 0.00 C ATOM 658 C PHE A 94 2.893 -0.619 4.976 1.00 0.00 C ATOM 659 O PHE A 94 2.868 -0.924 6.168 1.00 0.00 O ATOM 660 CB PHE A 94 3.179 1.774 4.302 1.00 0.00 C ATOM 661 CG PHE A 94 2.756 2.808 3.298 1.00 0.00 C ATOM 662 CD1 PHE A 94 3.060 2.654 1.955 1.00 0.00 C ATOM 663 CD2 PHE A 94 2.056 3.935 3.698 1.00 0.00 C ATOM 664 CE1 PHE A 94 2.673 3.604 1.029 1.00 0.00 C ATOM 665 CE2 PHE A 94 1.666 4.888 2.776 1.00 0.00 C ATOM 666 CZ PHE A 94 1.975 4.722 1.440 1.00 0.00 C ATOM 0 H PHE A 94 1.206 1.930 5.773 1.00 0.00 H new ATOM 0 HA PHE A 94 1.754 0.394 3.476 1.00 0.00 H new ATOM 0 HB2 PHE A 94 3.316 2.254 5.271 1.00 0.00 H new ATOM 0 HB3 PHE A 94 4.147 1.368 4.008 1.00 0.00 H new ATOM 0 HD1 PHE A 94 3.606 1.781 1.628 1.00 0.00 H new ATOM 0 HD2 PHE A 94 1.813 4.070 4.741 1.00 0.00 H new ATOM 0 HE1 PHE A 94 2.916 3.472 -0.015 1.00 0.00 H new ATOM 0 HE2 PHE A 94 1.120 5.762 3.100 1.00 0.00 H new ATOM 0 HZ PHE A 94 1.671 5.466 0.718 1.00 0.00 H new ATOM 676 N PRO A 95 3.543 -1.356 4.063 1.00 0.00 N ATOM 677 CA PRO A 95 4.276 -2.578 4.408 1.00 0.00 C ATOM 678 C PRO A 95 5.535 -2.290 5.218 1.00 0.00 C ATOM 679 O PRO A 95 5.974 -1.146 5.343 1.00 0.00 O ATOM 680 CB PRO A 95 4.640 -3.170 3.045 1.00 0.00 C ATOM 681 CG PRO A 95 4.665 -2.003 2.119 1.00 0.00 C ATOM 682 CD PRO A 95 3.615 -1.052 2.624 1.00 0.00 C ATOM 0 HA PRO A 95 3.683 -3.246 5.033 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.608 -3.671 3.077 1.00 0.00 H new ATOM 0 HB3 PRO A 95 3.907 -3.912 2.727 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.648 -1.531 2.112 1.00 0.00 H new ATOM 0 HG3 PRO A 95 4.452 -2.312 1.096 1.00 0.00 H new ATOM 0 HD2 PRO A 95 3.894 -0.014 2.446 1.00 0.00 H new ATOM 0 HD3 PRO A 95 2.656 -1.213 2.131 1.00 0.00 H new ATOM 690 N PRO A 96 6.133 -3.350 5.781 1.00 0.00 N ATOM 691 CA PRO A 96 7.352 -3.236 6.587 1.00 0.00 C ATOM 692 C PRO A 96 8.571 -2.871 5.747 1.00 0.00 C ATOM 693 O PRO A 96 9.571 -2.377 6.268 1.00 0.00 O ATOM 694 CB PRO A 96 7.515 -4.635 7.185 1.00 0.00 C ATOM 695 CG PRO A 96 6.813 -5.539 6.230 1.00 0.00 C ATOM 696 CD PRO A 96 5.666 -4.742 5.673 1.00 0.00 C ATOM 0 HA PRO A 96 7.274 -2.445 7.333 1.00 0.00 H new ATOM 0 HB2 PRO A 96 8.567 -4.903 7.284 1.00 0.00 H new ATOM 0 HB3 PRO A 96 7.076 -4.693 8.181 1.00 0.00 H new ATOM 0 HG2 PRO A 96 7.484 -5.864 5.435 1.00 0.00 H new ATOM 0 HG3 PRO A 96 6.456 -6.437 6.734 1.00 0.00 H new ATOM 0 HD2 PRO A 96 5.452 -5.015 4.640 1.00 0.00 H new ATOM 0 HD3 PRO A 96 4.750 -4.904 6.242 1.00 0.00 H new ATOM 704 N SER A 97 8.481 -3.117 4.444 1.00 0.00 N ATOM 705 CA SER A 97 9.579 -2.817 3.531 1.00 0.00 C ATOM 706 C SER A 97 9.049 -2.426 2.155 1.00 0.00 C ATOM 707 O SER A 97 8.465 -3.246 1.446 1.00 0.00 O ATOM 708 CB SER A 97 10.511 -4.023 3.408 1.00 0.00 C ATOM 709 OG SER A 97 11.758 -3.649 2.849 1.00 0.00 O ATOM 0 H SER A 97 7.659 -3.523 3.996 1.00 0.00 H new ATOM 0 HA SER A 97 10.139 -1.975 3.938 1.00 0.00 H new ATOM 0 HB2 SER A 97 10.668 -4.467 4.391 1.00 0.00 H new ATOM 0 HB3 SER A 97 10.044 -4.786 2.785 1.00 0.00 H new ATOM 0 HG SER A 97 12.336 -4.437 2.783 1.00 0.00 H new