USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 318 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 71 ASN : amide:sc= 1.73 K(o=2.6,f=-3.1!) USER MOD Set 1.2: A 74 CYS SG : rot 50:sc= 0.679 USER MOD Set 1.3: A 86 ASN :FLIP amide:sc= 0.191 F(o=0.49,f=2.6) USER MOD Set 2.1: A 61 CYS SG : rot 135:sc= 0.576 USER MOD Set 2.2: A 66 CYS SG : rot -110:sc= 0.383 USER MOD Set 2.3: A 85 CYS SG : rot -171:sc= 0.822 USER MOD Set 2.4: A 88 CYS SG : rot -134:sc= -1.84 USER MOD Set 2.5: A 92 ASN : amide:sc= -0.395 K(o=-0.46,f=-1.1) 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= -0.139 USER MOD Single : A 75 GLN : amide:sc= -1.15 K(o=-1.2,f=-3.2!) 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 :FLIP amide:sc= 0 F(o=-1.7!,f=0) USER MOD Single : A 93 GLN : amide:sc=-0.00143 K(o=-0.0014,f=-1.2) USER MOD Single : A 97 SER OG : rot 51:sc= 0.97 USER MOD Single : A 98 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 4.012 -2.740 -5.935 1.00 0.00 N ATOM 96 CA VAL A 59 3.530 -2.357 -4.613 1.00 0.00 C ATOM 97 C VAL A 59 2.013 -2.477 -4.526 1.00 0.00 C ATOM 98 O VAL A 59 1.282 -1.581 -4.953 1.00 0.00 O ATOM 99 CB VAL A 59 3.941 -0.915 -4.261 1.00 0.00 C ATOM 100 CG1 VAL A 59 3.503 -0.565 -2.847 1.00 0.00 C ATOM 101 CG2 VAL A 59 5.443 -0.735 -4.424 1.00 0.00 C ATOM 0 HA VAL A 59 3.988 -3.041 -3.899 1.00 0.00 H new ATOM 0 HB VAL A 59 3.440 -0.234 -4.949 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.802 0.457 -2.616 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.419 -0.652 -2.770 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.973 -1.249 -2.141 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.716 0.289 -4.171 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.966 -1.424 -3.761 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.724 -0.941 -5.457 1.00 0.00 H new ATOM 111 N LEU A 60 1.543 -3.588 -3.970 1.00 0.00 N ATOM 112 CA LEU A 60 0.111 -3.826 -3.825 1.00 0.00 C ATOM 113 C LEU A 60 -0.396 -3.297 -2.487 1.00 0.00 C ATOM 114 O LEU A 60 0.117 -3.661 -1.429 1.00 0.00 O ATOM 115 CB LEU A 60 -0.192 -5.321 -3.944 1.00 0.00 C ATOM 116 CG LEU A 60 0.192 -5.980 -5.270 1.00 0.00 C ATOM 117 CD1 LEU A 60 -0.066 -7.478 -5.215 1.00 0.00 C ATOM 118 CD2 LEU A 60 -0.574 -5.347 -6.422 1.00 0.00 C ATOM 0 H LEU A 60 2.133 -4.339 -3.612 1.00 0.00 H new ATOM 0 HA LEU A 60 -0.404 -3.293 -4.624 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.326 -5.842 -3.139 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -1.260 -5.469 -3.784 1.00 0.00 H new ATOM 0 HG LEU A 60 1.257 -5.821 -5.438 1.00 0.00 H new ATOM 0 HD11 LEU A 60 0.213 -7.930 -6.167 1.00 0.00 H new ATOM 0 HD12 LEU A 60 0.528 -7.920 -4.415 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -1.124 -7.658 -5.024 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -0.288 -5.828 -7.357 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.644 -5.475 -6.261 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.339 -4.284 -6.475 1.00 0.00 H new ATOM 130 N CYS A 61 -1.408 -2.438 -2.542 1.00 0.00 N ATOM 131 CA CYS A 61 -1.987 -1.861 -1.336 1.00 0.00 C ATOM 132 C CYS A 61 -2.173 -2.925 -0.258 1.00 0.00 C ATOM 133 O CYS A 61 -2.522 -4.068 -0.553 1.00 0.00 O ATOM 134 CB CYS A 61 -3.331 -1.202 -1.654 1.00 0.00 C ATOM 135 SG CYS A 61 -3.906 -0.031 -0.383 1.00 0.00 S ATOM 0 H CYS A 61 -1.844 -2.126 -3.410 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.299 -1.104 -0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.250 -0.677 -2.606 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -4.083 -1.980 -1.782 1.00 0.00 H new ATOM 0 HG CYS A 61 -4.343 1.051 -0.956 1.00 0.00 H new ATOM 140 N SER A 62 -1.937 -2.540 0.993 1.00 0.00 N ATOM 141 CA SER A 62 -2.075 -3.461 2.115 1.00 0.00 C ATOM 142 C SER A 62 -3.473 -4.073 2.147 1.00 0.00 C ATOM 143 O SER A 62 -3.629 -5.293 2.106 1.00 0.00 O ATOM 144 CB SER A 62 -1.791 -2.739 3.433 1.00 0.00 C ATOM 145 OG SER A 62 -1.635 -3.662 4.497 1.00 0.00 O ATOM 0 H SER A 62 -1.649 -1.597 1.254 1.00 0.00 H new ATOM 0 HA SER A 62 -1.349 -4.264 1.986 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.888 -2.137 3.334 1.00 0.00 H new ATOM 0 HB3 SER A 62 -2.608 -2.053 3.659 1.00 0.00 H new ATOM 0 HG SER A 62 -1.453 -3.176 5.328 1.00 0.00 H new ATOM 151 N ARG A 63 -4.485 -3.215 2.221 1.00 0.00 N ATOM 152 CA ARG A 63 -5.870 -3.670 2.260 1.00 0.00 C ATOM 153 C ARG A 63 -6.095 -4.814 1.276 1.00 0.00 C ATOM 154 O ARG A 63 -5.723 -4.723 0.105 1.00 0.00 O ATOM 155 CB ARG A 63 -6.818 -2.513 1.939 1.00 0.00 C ATOM 156 CG ARG A 63 -8.174 -2.631 2.617 1.00 0.00 C ATOM 157 CD ARG A 63 -8.981 -1.350 2.473 1.00 0.00 C ATOM 158 NE ARG A 63 -10.193 -1.373 3.288 1.00 0.00 N ATOM 159 CZ ARG A 63 -10.195 -1.208 4.606 1.00 0.00 C ATOM 160 NH1 ARG A 63 -9.056 -1.008 5.255 1.00 0.00 N ATOM 161 NH2 ARG A 63 -11.339 -1.242 5.278 1.00 0.00 N ATOM 0 H ARG A 63 -4.372 -2.202 2.255 1.00 0.00 H new ATOM 0 HA ARG A 63 -6.078 -4.033 3.266 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -6.350 -1.576 2.242 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -6.964 -2.462 0.860 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -8.728 -3.463 2.182 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -8.035 -2.858 3.674 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -8.365 -0.499 2.763 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -9.250 -1.207 1.427 1.00 0.00 H new ATOM 0 HE ARG A 63 -11.086 -1.524 2.820 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -8.175 -0.980 4.742 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -9.061 -0.882 6.267 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -12.217 -1.395 4.782 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -11.340 -1.115 6.290 1.00 0.00 H new ATOM 175 N THR A 64 -6.706 -5.891 1.758 1.00 0.00 N ATOM 176 CA THR A 64 -6.979 -7.054 0.922 1.00 0.00 C ATOM 177 C THR A 64 -8.095 -6.764 -0.076 1.00 0.00 C ATOM 178 O THR A 64 -8.171 -7.385 -1.136 1.00 0.00 O ATOM 179 CB THR A 64 -7.371 -8.277 1.772 1.00 0.00 C ATOM 180 OG1 THR A 64 -7.688 -9.384 0.920 1.00 0.00 O ATOM 181 CG2 THR A 64 -8.563 -7.958 2.662 1.00 0.00 C ATOM 0 H THR A 64 -7.022 -5.983 2.724 1.00 0.00 H new ATOM 0 HA THR A 64 -6.060 -7.277 0.380 1.00 0.00 H new ATOM 0 HB THR A 64 -6.524 -8.538 2.406 1.00 0.00 H new ATOM 0 HG1 THR A 64 -7.935 -10.158 1.468 1.00 0.00 H new ATOM 0 HG21 THR A 64 -8.821 -8.837 3.253 1.00 0.00 H new ATOM 0 HG22 THR A 64 -8.309 -7.134 3.329 1.00 0.00 H new ATOM 0 HG23 THR A 64 -9.414 -7.674 2.043 1.00 0.00 H new ATOM 189 N THR A 65 -8.959 -5.814 0.270 1.00 0.00 N ATOM 190 CA THR A 65 -10.071 -5.442 -0.596 1.00 0.00 C ATOM 191 C THR A 65 -9.633 -4.430 -1.649 1.00 0.00 C ATOM 192 O THR A 65 -10.252 -4.313 -2.707 1.00 0.00 O ATOM 193 CB THR A 65 -11.239 -4.850 0.215 1.00 0.00 C ATOM 194 OG1 THR A 65 -10.805 -3.680 0.917 1.00 0.00 O ATOM 195 CG2 THR A 65 -11.783 -5.869 1.204 1.00 0.00 C ATOM 0 H THR A 65 -8.910 -5.289 1.143 1.00 0.00 H new ATOM 0 HA THR A 65 -10.407 -6.354 -1.090 1.00 0.00 H new ATOM 0 HB THR A 65 -12.035 -4.582 -0.480 1.00 0.00 H new ATOM 0 HG1 THR A 65 -11.554 -3.309 1.429 1.00 0.00 H new ATOM 0 HG21 THR A 65 -12.607 -5.428 1.765 1.00 0.00 H new ATOM 0 HG22 THR A 65 -12.140 -6.746 0.664 1.00 0.00 H new ATOM 0 HG23 THR A 65 -10.992 -6.165 1.893 1.00 0.00 H new ATOM 203 N CYS A 66 -8.562 -3.701 -1.353 1.00 0.00 N ATOM 204 CA CYS A 66 -8.041 -2.699 -2.275 1.00 0.00 C ATOM 205 C CYS A 66 -6.975 -3.301 -3.186 1.00 0.00 C ATOM 206 O CYS A 66 -7.164 -3.396 -4.399 1.00 0.00 O ATOM 207 CB CYS A 66 -7.456 -1.518 -1.498 1.00 0.00 C ATOM 208 SG CYS A 66 -7.104 -0.055 -2.524 1.00 0.00 S ATOM 0 H CYS A 66 -8.038 -3.786 -0.482 1.00 0.00 H new ATOM 0 HA CYS A 66 -8.866 -2.346 -2.894 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -8.152 -1.236 -0.708 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -6.535 -1.838 -1.011 1.00 0.00 H new ATOM 0 HG CYS A 66 -5.818 0.103 -2.628 1.00 0.00 H new ATOM 213 N ARG A 67 -5.856 -3.704 -2.594 1.00 0.00 N ATOM 214 CA ARG A 67 -4.761 -4.295 -3.352 1.00 0.00 C ATOM 215 C ARG A 67 -4.483 -3.494 -4.621 1.00 0.00 C ATOM 216 O ARG A 67 -4.329 -4.060 -5.703 1.00 0.00 O ATOM 217 CB ARG A 67 -5.086 -5.746 -3.713 1.00 0.00 C ATOM 218 CG ARG A 67 -5.296 -6.642 -2.503 1.00 0.00 C ATOM 219 CD ARG A 67 -3.989 -7.266 -2.039 1.00 0.00 C ATOM 220 NE ARG A 67 -3.374 -8.085 -3.080 1.00 0.00 N ATOM 221 CZ ARG A 67 -2.409 -8.968 -2.846 1.00 0.00 C ATOM 222 NH1 ARG A 67 -1.953 -9.146 -1.614 1.00 0.00 N ATOM 223 NH2 ARG A 67 -1.899 -9.676 -3.846 1.00 0.00 N ATOM 0 H ARG A 67 -5.684 -3.632 -1.591 1.00 0.00 H new ATOM 0 HA ARG A 67 -3.868 -4.275 -2.727 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.985 -5.766 -4.329 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.275 -6.151 -4.318 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.732 -6.061 -1.690 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -6.009 -7.429 -2.751 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.297 -6.478 -1.741 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -4.173 -7.879 -1.157 1.00 0.00 H new ATOM 0 HE ARG A 67 -3.703 -7.973 -4.039 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -2.343 -8.604 -0.843 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -1.212 -9.825 -1.437 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -2.248 -9.543 -4.795 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.158 -10.354 -3.665 1.00 0.00 H new ATOM 237 N ALA A 68 -4.422 -2.174 -4.479 1.00 0.00 N ATOM 238 CA ALA A 68 -4.162 -1.296 -5.613 1.00 0.00 C ATOM 239 C ALA A 68 -2.667 -1.199 -5.901 1.00 0.00 C ATOM 240 O ALA A 68 -1.846 -1.734 -5.157 1.00 0.00 O ATOM 241 CB ALA A 68 -4.742 0.086 -5.354 1.00 0.00 C ATOM 0 H ALA A 68 -4.549 -1.690 -3.590 1.00 0.00 H new ATOM 0 HA ALA A 68 -4.647 -1.723 -6.490 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.540 0.731 -6.209 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -5.819 0.007 -5.205 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -4.283 0.512 -4.462 1.00 0.00 H new ATOM 247 N VAL A 69 -2.322 -0.515 -6.987 1.00 0.00 N ATOM 248 CA VAL A 69 -0.926 -0.348 -7.373 1.00 0.00 C ATOM 249 C VAL A 69 -0.481 1.101 -7.212 1.00 0.00 C ATOM 250 O VAL A 69 -1.196 2.029 -7.594 1.00 0.00 O ATOM 251 CB VAL A 69 -0.691 -0.786 -8.831 1.00 0.00 C ATOM 252 CG1 VAL A 69 0.768 -0.597 -9.217 1.00 0.00 C ATOM 253 CG2 VAL A 69 -1.119 -2.233 -9.028 1.00 0.00 C ATOM 0 H VAL A 69 -2.990 -0.068 -7.615 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.336 -0.982 -6.711 1.00 0.00 H new ATOM 0 HB VAL A 69 -1.299 -0.159 -9.483 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.915 -0.912 -10.250 1.00 0.00 H new ATOM 0 HG12 VAL A 69 1.038 0.454 -9.116 1.00 0.00 H new ATOM 0 HG13 VAL A 69 1.399 -1.198 -8.562 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -0.946 -2.526 -10.064 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -0.539 -2.877 -8.367 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -2.179 -2.334 -8.795 1.00 0.00 H new ATOM 263 N LEU A 70 0.706 1.290 -6.645 1.00 0.00 N ATOM 264 CA LEU A 70 1.248 2.627 -6.433 1.00 0.00 C ATOM 265 C LEU A 70 1.039 3.501 -7.665 1.00 0.00 C ATOM 266 O LEU A 70 1.551 3.204 -8.743 1.00 0.00 O ATOM 267 CB LEU A 70 2.739 2.547 -6.097 1.00 0.00 C ATOM 268 CG LEU A 70 3.295 3.684 -5.239 1.00 0.00 C ATOM 269 CD1 LEU A 70 2.774 3.582 -3.814 1.00 0.00 C ATOM 270 CD2 LEU A 70 4.817 3.667 -5.254 1.00 0.00 C ATOM 0 H LEU A 70 1.311 0.534 -6.324 1.00 0.00 H new ATOM 0 HA LEU A 70 0.717 3.079 -5.595 1.00 0.00 H new ATOM 0 HB2 LEU A 70 2.925 1.605 -5.581 1.00 0.00 H new ATOM 0 HB3 LEU A 70 3.300 2.515 -7.031 1.00 0.00 H new ATOM 0 HG LEU A 70 2.957 4.631 -5.661 1.00 0.00 H new ATOM 0 HD11 LEU A 70 3.181 4.399 -3.219 1.00 0.00 H new ATOM 0 HD12 LEU A 70 1.686 3.643 -3.819 1.00 0.00 H new ATOM 0 HD13 LEU A 70 3.082 2.630 -3.381 1.00 0.00 H new ATOM 0 HD21 LEU A 70 5.196 4.483 -4.638 1.00 0.00 H new ATOM 0 HD22 LEU A 70 5.174 2.717 -4.857 1.00 0.00 H new ATOM 0 HD23 LEU A 70 5.172 3.789 -6.277 1.00 0.00 H new ATOM 282 N ASN A 71 0.285 4.583 -7.497 1.00 0.00 N ATOM 283 CA ASN A 71 0.009 5.502 -8.595 1.00 0.00 C ATOM 284 C ASN A 71 0.531 6.900 -8.278 1.00 0.00 C ATOM 285 O ASN A 71 0.741 7.264 -7.121 1.00 0.00 O ATOM 286 CB ASN A 71 -1.494 5.557 -8.876 1.00 0.00 C ATOM 287 CG ASN A 71 -2.322 5.478 -7.609 1.00 0.00 C ATOM 288 OD1 ASN A 71 -2.714 6.501 -7.045 1.00 0.00 O ATOM 289 ND2 ASN A 71 -2.593 4.260 -7.154 1.00 0.00 N ATOM 0 H ASN A 71 -0.146 4.845 -6.610 1.00 0.00 H new ATOM 0 HA ASN A 71 0.524 5.134 -9.482 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -1.729 6.482 -9.403 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -1.768 4.735 -9.537 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -3.146 4.144 -6.305 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -2.248 3.440 -7.654 1.00 0.00 H new ATOM 296 N PRO A 72 0.745 7.704 -9.331 1.00 0.00 N ATOM 297 CA PRO A 72 1.243 9.075 -9.190 1.00 0.00 C ATOM 298 C PRO A 72 0.210 10.006 -8.565 1.00 0.00 C ATOM 299 O PRO A 72 0.541 11.104 -8.115 1.00 0.00 O ATOM 300 CB PRO A 72 1.537 9.495 -10.633 1.00 0.00 C ATOM 301 CG PRO A 72 0.639 8.647 -11.465 1.00 0.00 C ATOM 302 CD PRO A 72 0.516 7.336 -10.738 1.00 0.00 C ATOM 0 HA PRO A 72 2.109 9.128 -8.530 1.00 0.00 H new ATOM 0 HB2 PRO A 72 1.334 10.555 -10.786 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.584 9.331 -10.887 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -0.337 9.117 -11.590 1.00 0.00 H new ATOM 0 HG3 PRO A 72 1.053 8.502 -12.463 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -0.467 6.888 -10.881 1.00 0.00 H new ATOM 0 HD3 PRO A 72 1.251 6.611 -11.089 1.00 0.00 H new ATOM 310 N LEU A 73 -1.041 9.561 -8.538 1.00 0.00 N ATOM 311 CA LEU A 73 -2.123 10.355 -7.966 1.00 0.00 C ATOM 312 C LEU A 73 -2.112 10.274 -6.443 1.00 0.00 C ATOM 313 O LEU A 73 -2.479 11.229 -5.758 1.00 0.00 O ATOM 314 CB LEU A 73 -3.473 9.876 -8.504 1.00 0.00 C ATOM 315 CG LEU A 73 -3.698 10.053 -10.006 1.00 0.00 C ATOM 316 CD1 LEU A 73 -4.621 8.969 -10.539 1.00 0.00 C ATOM 317 CD2 LEU A 73 -4.267 11.433 -10.301 1.00 0.00 C ATOM 0 H LEU A 73 -1.332 8.655 -8.905 1.00 0.00 H new ATOM 0 HA LEU A 73 -1.971 11.394 -8.257 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.583 8.819 -8.263 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -4.263 10.408 -7.973 1.00 0.00 H new ATOM 0 HG LEU A 73 -2.736 9.963 -10.511 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -4.769 9.111 -11.609 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -4.174 7.991 -10.362 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -5.582 9.026 -10.029 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -4.421 11.541 -11.375 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -5.219 11.552 -9.784 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -3.569 12.196 -9.956 1.00 0.00 H new ATOM 329 N CYS A 74 -1.688 9.129 -5.920 1.00 0.00 N ATOM 330 CA CYS A 74 -1.627 8.923 -4.477 1.00 0.00 C ATOM 331 C CYS A 74 -0.851 10.048 -3.800 1.00 0.00 C ATOM 332 O CYS A 74 -0.100 10.775 -4.450 1.00 0.00 O ATOM 333 CB CYS A 74 -0.977 7.576 -4.160 1.00 0.00 C ATOM 334 SG CYS A 74 -2.113 6.171 -4.239 1.00 0.00 S ATOM 0 H CYS A 74 -1.381 8.329 -6.473 1.00 0.00 H new ATOM 0 HA CYS A 74 -2.646 8.926 -4.091 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -0.158 7.407 -4.859 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -0.541 7.621 -3.162 1.00 0.00 H new ATOM 0 HG CYS A 74 -2.768 6.205 -5.362 1.00 0.00 H new ATOM 340 N GLN A 75 -1.040 10.186 -2.492 1.00 0.00 N ATOM 341 CA GLN A 75 -0.359 11.224 -1.727 1.00 0.00 C ATOM 342 C GLN A 75 0.861 10.659 -1.007 1.00 0.00 C ATOM 343 O GLN A 75 0.766 10.201 0.132 1.00 0.00 O ATOM 344 CB GLN A 75 -1.318 11.852 -0.714 1.00 0.00 C ATOM 345 CG GLN A 75 -2.380 12.735 -1.348 1.00 0.00 C ATOM 346 CD GLN A 75 -1.793 13.950 -2.039 1.00 0.00 C ATOM 347 OE1 GLN A 75 -1.069 13.827 -3.028 1.00 0.00 O ATOM 348 NE2 GLN A 75 -2.103 15.133 -1.522 1.00 0.00 N ATOM 0 H GLN A 75 -1.659 9.592 -1.940 1.00 0.00 H new ATOM 0 HA GLN A 75 -0.023 11.992 -2.424 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -1.807 11.058 -0.149 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -0.744 12.444 -0.001 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -2.949 12.150 -2.071 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.081 13.062 -0.580 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.706 15.189 -0.702 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.738 15.986 -1.945 1.00 0.00 H new ATOM 357 N VAL A 76 2.007 10.693 -1.680 1.00 0.00 N ATOM 358 CA VAL A 76 3.246 10.184 -1.105 1.00 0.00 C ATOM 359 C VAL A 76 4.161 11.326 -0.675 1.00 0.00 C ATOM 360 O VAL A 76 4.664 12.079 -1.508 1.00 0.00 O ATOM 361 CB VAL A 76 4.000 9.284 -2.102 1.00 0.00 C ATOM 362 CG1 VAL A 76 3.822 9.795 -3.523 1.00 0.00 C ATOM 363 CG2 VAL A 76 5.475 9.203 -1.736 1.00 0.00 C ATOM 0 H VAL A 76 2.103 11.068 -2.624 1.00 0.00 H new ATOM 0 HA VAL A 76 2.971 9.593 -0.231 1.00 0.00 H new ATOM 0 HB VAL A 76 3.580 8.280 -2.048 1.00 0.00 H new ATOM 0 HG11 VAL A 76 4.362 9.147 -4.213 1.00 0.00 H new ATOM 0 HG12 VAL A 76 2.763 9.796 -3.779 1.00 0.00 H new ATOM 0 HG13 VAL A 76 4.214 10.809 -3.597 1.00 0.00 H new ATOM 0 HG21 VAL A 76 5.993 8.563 -2.451 1.00 0.00 H new ATOM 0 HG22 VAL A 76 5.911 10.202 -1.761 1.00 0.00 H new ATOM 0 HG23 VAL A 76 5.579 8.786 -0.734 1.00 0.00 H new ATOM 373 N ASP A 77 4.373 11.447 0.631 1.00 0.00 N ATOM 374 CA ASP A 77 5.229 12.496 1.173 1.00 0.00 C ATOM 375 C ASP A 77 6.649 11.981 1.388 1.00 0.00 C ATOM 376 O ASP A 77 7.028 11.625 2.504 1.00 0.00 O ATOM 377 CB ASP A 77 4.658 13.020 2.491 1.00 0.00 C ATOM 378 CG ASP A 77 5.073 14.450 2.774 1.00 0.00 C ATOM 379 OD1 ASP A 77 4.945 15.296 1.864 1.00 0.00 O ATOM 380 OD2 ASP A 77 5.527 14.724 3.905 1.00 0.00 O ATOM 0 H ASP A 77 3.964 10.832 1.334 1.00 0.00 H new ATOM 0 HA ASP A 77 5.263 13.312 0.451 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.570 12.960 2.462 1.00 0.00 H new ATOM 0 HB3 ASP A 77 4.991 12.380 3.308 1.00 0.00 H new ATOM 385 N TYR A 78 7.429 11.943 0.314 1.00 0.00 N ATOM 386 CA TYR A 78 8.806 11.468 0.385 1.00 0.00 C ATOM 387 C TYR A 78 9.472 11.922 1.680 1.00 0.00 C ATOM 388 O TYR A 78 10.392 11.272 2.178 1.00 0.00 O ATOM 389 CB TYR A 78 9.604 11.975 -0.818 1.00 0.00 C ATOM 390 CG TYR A 78 8.940 11.697 -2.147 1.00 0.00 C ATOM 391 CD1 TYR A 78 8.566 10.407 -2.503 1.00 0.00 C ATOM 392 CD2 TYR A 78 8.684 12.725 -3.046 1.00 0.00 C ATOM 393 CE1 TYR A 78 7.959 10.149 -3.717 1.00 0.00 C ATOM 394 CE2 TYR A 78 8.076 12.476 -4.262 1.00 0.00 C ATOM 395 CZ TYR A 78 7.716 11.187 -4.592 1.00 0.00 C ATOM 396 OH TYR A 78 7.110 10.934 -5.802 1.00 0.00 O ATOM 0 H TYR A 78 7.131 12.235 -0.617 1.00 0.00 H new ATOM 0 HA TYR A 78 8.790 10.378 0.369 1.00 0.00 H new ATOM 0 HB2 TYR A 78 9.756 13.049 -0.715 1.00 0.00 H new ATOM 0 HB3 TYR A 78 10.590 11.511 -0.810 1.00 0.00 H new ATOM 0 HD1 TYR A 78 8.753 9.592 -1.819 1.00 0.00 H new ATOM 0 HD2 TYR A 78 8.965 13.736 -2.790 1.00 0.00 H new ATOM 0 HE1 TYR A 78 7.676 9.140 -3.979 1.00 0.00 H new ATOM 0 HE2 TYR A 78 7.884 13.287 -4.949 1.00 0.00 H new ATOM 0 HH TYR A 78 7.010 11.772 -6.300 1.00 0.00 H new ATOM 406 N ARG A 79 9.001 13.041 2.220 1.00 0.00 N ATOM 407 CA ARG A 79 9.550 13.582 3.457 1.00 0.00 C ATOM 408 C ARG A 79 9.305 12.630 4.624 1.00 0.00 C ATOM 409 O ARG A 79 10.241 12.218 5.309 1.00 0.00 O ATOM 410 CB ARG A 79 8.931 14.948 3.760 1.00 0.00 C ATOM 411 CG ARG A 79 9.254 16.008 2.720 1.00 0.00 C ATOM 412 CD ARG A 79 8.141 17.039 2.611 1.00 0.00 C ATOM 413 NE ARG A 79 8.526 18.172 1.773 1.00 0.00 N ATOM 414 CZ ARG A 79 7.651 18.983 1.188 1.00 0.00 C ATOM 415 NH1 ARG A 79 6.350 18.787 1.349 1.00 0.00 N ATOM 416 NH2 ARG A 79 8.078 19.993 0.441 1.00 0.00 N ATOM 0 H ARG A 79 8.240 13.591 1.820 1.00 0.00 H new ATOM 0 HA ARG A 79 10.626 13.699 3.327 1.00 0.00 H new ATOM 0 HB2 ARG A 79 7.849 14.839 3.831 1.00 0.00 H new ATOM 0 HB3 ARG A 79 9.282 15.288 4.734 1.00 0.00 H new ATOM 0 HG2 ARG A 79 10.188 16.505 2.983 1.00 0.00 H new ATOM 0 HG3 ARG A 79 9.408 15.533 1.751 1.00 0.00 H new ATOM 0 HD2 ARG A 79 7.250 16.568 2.197 1.00 0.00 H new ATOM 0 HD3 ARG A 79 7.879 17.397 3.607 1.00 0.00 H new ATOM 0 HE ARG A 79 9.520 18.350 1.629 1.00 0.00 H new ATOM 0 HH11 ARG A 79 6.018 18.012 1.923 1.00 0.00 H new ATOM 0 HH12 ARG A 79 5.681 19.411 0.899 1.00 0.00 H new ATOM 0 HH21 ARG A 79 9.078 20.147 0.316 1.00 0.00 H new ATOM 0 HH22 ARG A 79 7.406 20.615 -0.008 1.00 0.00 H new ATOM 430 N ALA A 80 8.041 12.285 4.844 1.00 0.00 N ATOM 431 CA ALA A 80 7.673 11.381 5.926 1.00 0.00 C ATOM 432 C ALA A 80 7.593 9.940 5.434 1.00 0.00 C ATOM 433 O ALA A 80 6.946 9.096 6.055 1.00 0.00 O ATOM 434 CB ALA A 80 6.347 11.805 6.541 1.00 0.00 C ATOM 0 H ALA A 80 7.254 12.618 4.287 1.00 0.00 H new ATOM 0 HA ALA A 80 8.449 11.434 6.690 1.00 0.00 H new ATOM 0 HB1 ALA A 80 6.085 11.121 7.348 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.437 12.816 6.938 1.00 0.00 H new ATOM 0 HB3 ALA A 80 5.568 11.782 5.778 1.00 0.00 H new ATOM 440 N LYS A 81 8.253 9.664 4.315 1.00 0.00 N ATOM 441 CA LYS A 81 8.258 8.325 3.739 1.00 0.00 C ATOM 442 C LYS A 81 6.905 7.646 3.930 1.00 0.00 C ATOM 443 O LYS A 81 6.833 6.498 4.369 1.00 0.00 O ATOM 444 CB LYS A 81 9.361 7.477 4.376 1.00 0.00 C ATOM 445 CG LYS A 81 10.747 8.083 4.245 1.00 0.00 C ATOM 446 CD LYS A 81 11.300 7.911 2.840 1.00 0.00 C ATOM 447 CE LYS A 81 12.697 8.501 2.715 1.00 0.00 C ATOM 448 NZ LYS A 81 13.053 8.787 1.297 1.00 0.00 N ATOM 0 H LYS A 81 8.792 10.351 3.788 1.00 0.00 H new ATOM 0 HA LYS A 81 8.451 8.417 2.670 1.00 0.00 H new ATOM 0 HB2 LYS A 81 9.134 7.335 5.433 1.00 0.00 H new ATOM 0 HB3 LYS A 81 9.360 6.489 3.915 1.00 0.00 H new ATOM 0 HG2 LYS A 81 10.706 9.143 4.494 1.00 0.00 H new ATOM 0 HG3 LYS A 81 11.420 7.613 4.962 1.00 0.00 H new ATOM 0 HD2 LYS A 81 11.327 6.851 2.586 1.00 0.00 H new ATOM 0 HD3 LYS A 81 10.635 8.394 2.124 1.00 0.00 H new ATOM 0 HE2 LYS A 81 12.756 9.421 3.297 1.00 0.00 H new ATOM 0 HE3 LYS A 81 13.423 7.808 3.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 14.012 9.188 1.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 13.021 7.905 0.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 12.375 9.468 0.899 1.00 0.00 H new ATOM 462 N LEU A 82 5.837 8.361 3.595 1.00 0.00 N ATOM 463 CA LEU A 82 4.486 7.827 3.729 1.00 0.00 C ATOM 464 C LEU A 82 3.695 8.020 2.439 1.00 0.00 C ATOM 465 O LEU A 82 3.940 8.961 1.684 1.00 0.00 O ATOM 466 CB LEU A 82 3.761 8.504 4.892 1.00 0.00 C ATOM 467 CG LEU A 82 3.935 7.850 6.264 1.00 0.00 C ATOM 468 CD1 LEU A 82 3.388 8.753 7.359 1.00 0.00 C ATOM 469 CD2 LEU A 82 3.250 6.492 6.298 1.00 0.00 C ATOM 0 H LEU A 82 5.880 9.312 3.229 1.00 0.00 H new ATOM 0 HA LEU A 82 4.562 6.759 3.931 1.00 0.00 H new ATOM 0 HB2 LEU A 82 4.106 9.536 4.957 1.00 0.00 H new ATOM 0 HB3 LEU A 82 2.696 8.538 4.660 1.00 0.00 H new ATOM 0 HG LEU A 82 5.000 7.702 6.442 1.00 0.00 H new ATOM 0 HD11 LEU A 82 3.520 8.271 8.328 1.00 0.00 H new ATOM 0 HD12 LEU A 82 3.924 9.702 7.349 1.00 0.00 H new ATOM 0 HD13 LEU A 82 2.327 8.934 7.186 1.00 0.00 H new ATOM 0 HD21 LEU A 82 3.384 6.041 7.281 1.00 0.00 H new ATOM 0 HD22 LEU A 82 2.186 6.616 6.098 1.00 0.00 H new ATOM 0 HD23 LEU A 82 3.689 5.844 5.539 1.00 0.00 H new ATOM 481 N TRP A 83 2.743 7.126 2.196 1.00 0.00 N ATOM 482 CA TRP A 83 1.914 7.200 0.998 1.00 0.00 C ATOM 483 C TRP A 83 0.498 6.712 1.286 1.00 0.00 C ATOM 484 O TRP A 83 0.296 5.564 1.682 1.00 0.00 O ATOM 485 CB TRP A 83 2.533 6.371 -0.128 1.00 0.00 C ATOM 486 CG TRP A 83 2.402 4.893 0.081 1.00 0.00 C ATOM 487 CD1 TRP A 83 3.151 4.114 0.917 1.00 0.00 C ATOM 488 CD2 TRP A 83 1.468 4.016 -0.558 1.00 0.00 C ATOM 489 NE1 TRP A 83 2.738 2.806 0.836 1.00 0.00 N ATOM 490 CE2 TRP A 83 1.707 2.720 -0.062 1.00 0.00 C ATOM 491 CE3 TRP A 83 0.452 4.200 -1.500 1.00 0.00 C ATOM 492 CZ2 TRP A 83 0.967 1.616 -0.477 1.00 0.00 C ATOM 493 CZ3 TRP A 83 -0.281 3.104 -1.911 1.00 0.00 C ATOM 494 CH2 TRP A 83 -0.022 1.825 -1.400 1.00 0.00 C ATOM 0 H TRP A 83 2.526 6.342 2.812 1.00 0.00 H new ATOM 0 HA TRP A 83 1.863 8.243 0.685 1.00 0.00 H new ATOM 0 HB2 TRP A 83 2.058 6.641 -1.071 1.00 0.00 H new ATOM 0 HB3 TRP A 83 3.589 6.626 -0.219 1.00 0.00 H new ATOM 0 HD1 TRP A 83 3.950 4.473 1.549 1.00 0.00 H new ATOM 0 HE1 TRP A 83 3.135 2.026 1.360 1.00 0.00 H new ATOM 0 HE3 TRP A 83 0.244 5.182 -1.899 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 1.166 0.630 -0.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -1.068 3.235 -2.639 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -0.614 0.988 -1.741 1.00 0.00 H new ATOM 505 N ALA A 84 -0.478 7.590 1.084 1.00 0.00 N ATOM 506 CA ALA A 84 -1.875 7.247 1.320 1.00 0.00 C ATOM 507 C ALA A 84 -2.573 6.863 0.020 1.00 0.00 C ATOM 508 O ALA A 84 -2.335 7.467 -1.027 1.00 0.00 O ATOM 509 CB ALA A 84 -2.599 8.408 1.987 1.00 0.00 C ATOM 0 H ALA A 84 -0.327 8.544 0.757 1.00 0.00 H new ATOM 0 HA ALA A 84 -1.904 6.385 1.986 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -3.641 8.137 2.157 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -2.122 8.634 2.941 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -2.553 9.285 1.341 1.00 0.00 H new ATOM 515 N CYS A 85 -3.436 5.855 0.092 1.00 0.00 N ATOM 516 CA CYS A 85 -4.168 5.389 -1.080 1.00 0.00 C ATOM 517 C CYS A 85 -5.186 6.431 -1.535 1.00 0.00 C ATOM 518 O CYS A 85 -5.714 7.193 -0.726 1.00 0.00 O ATOM 519 CB CYS A 85 -4.877 4.068 -0.772 1.00 0.00 C ATOM 520 SG CYS A 85 -5.126 3.002 -2.228 1.00 0.00 S ATOM 0 H CYS A 85 -3.646 5.345 0.950 1.00 0.00 H new ATOM 0 HA CYS A 85 -3.452 5.230 -1.886 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -4.297 3.521 -0.029 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -5.846 4.284 -0.323 1.00 0.00 H new ATOM 0 HG CYS A 85 -5.891 2.001 -1.907 1.00 0.00 H new ATOM 525 N ASN A 86 -5.456 6.457 -2.836 1.00 0.00 N ATOM 526 CA ASN A 86 -6.410 7.406 -3.399 1.00 0.00 C ATOM 527 C ASN A 86 -7.810 6.802 -3.453 1.00 0.00 C ATOM 528 O ASN A 86 -8.792 7.504 -3.696 1.00 0.00 O ATOM 529 CB ASN A 86 -5.971 7.830 -4.802 1.00 0.00 C ATOM 530 CG ASN A 86 -6.303 6.786 -5.852 1.00 0.00 C ATOM 531 OD1 ASN A 86 -5.319 5.966 -6.202 1.00 0.00 O flip ATOM 532 ND2 ASN A 86 -7.431 6.719 -6.341 1.00 0.00 N flip ATOM 0 H ASN A 86 -5.028 5.833 -3.520 1.00 0.00 H new ATOM 0 HA ASN A 86 -6.437 8.284 -2.753 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -6.456 8.771 -5.063 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -4.897 8.014 -4.804 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -8.156 7.371 -6.041 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -7.640 6.012 -7.046 1.00 0.00 H new ATOM 539 N PHE A 87 -7.894 5.496 -3.224 1.00 0.00 N ATOM 540 CA PHE A 87 -9.174 4.796 -3.247 1.00 0.00 C ATOM 541 C PHE A 87 -9.642 4.474 -1.831 1.00 0.00 C ATOM 542 O PHE A 87 -10.554 5.114 -1.305 1.00 0.00 O ATOM 543 CB PHE A 87 -9.061 3.508 -4.064 1.00 0.00 C ATOM 544 CG PHE A 87 -8.635 3.736 -5.487 1.00 0.00 C ATOM 545 CD1 PHE A 87 -9.429 4.471 -6.352 1.00 0.00 C ATOM 546 CD2 PHE A 87 -7.441 3.216 -5.958 1.00 0.00 C ATOM 547 CE1 PHE A 87 -9.040 4.682 -7.661 1.00 0.00 C ATOM 548 CE2 PHE A 87 -7.046 3.424 -7.266 1.00 0.00 C ATOM 549 CZ PHE A 87 -7.846 4.159 -8.119 1.00 0.00 C ATOM 0 H PHE A 87 -7.091 4.900 -3.020 1.00 0.00 H new ATOM 0 HA PHE A 87 -9.910 5.451 -3.715 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -8.345 2.842 -3.581 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -10.024 2.998 -4.059 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -10.363 4.884 -5.999 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -6.811 2.641 -5.295 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -9.669 5.255 -8.326 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -6.113 3.012 -7.621 1.00 0.00 H new ATOM 0 HZ PHE A 87 -7.539 4.324 -9.141 1.00 0.00 H new ATOM 559 N CYS A 88 -9.012 3.477 -1.218 1.00 0.00 N ATOM 560 CA CYS A 88 -9.364 3.067 0.136 1.00 0.00 C ATOM 561 C CYS A 88 -8.975 4.142 1.147 1.00 0.00 C ATOM 562 O CYS A 88 -9.476 4.161 2.272 1.00 0.00 O ATOM 563 CB CYS A 88 -8.674 1.747 0.487 1.00 0.00 C ATOM 564 SG CYS A 88 -6.882 1.900 0.778 1.00 0.00 S ATOM 0 H CYS A 88 -8.255 2.938 -1.638 1.00 0.00 H new ATOM 0 HA CYS A 88 -10.444 2.927 0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -9.142 1.331 1.379 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -8.841 1.036 -0.322 1.00 0.00 H new ATOM 0 HG CYS A 88 -6.258 0.947 0.151 1.00 0.00 H new ATOM 569 N TYR A 89 -8.079 5.034 0.739 1.00 0.00 N ATOM 570 CA TYR A 89 -7.622 6.110 1.610 1.00 0.00 C ATOM 571 C TYR A 89 -6.990 5.551 2.881 1.00 0.00 C ATOM 572 O TYR A 89 -7.379 5.913 3.991 1.00 0.00 O ATOM 573 CB TYR A 89 -8.787 7.034 1.970 1.00 0.00 C ATOM 574 CG TYR A 89 -8.972 8.180 1.001 1.00 0.00 C ATOM 575 CD1 TYR A 89 -8.004 9.169 0.872 1.00 0.00 C ATOM 576 CD2 TYR A 89 -10.114 8.275 0.216 1.00 0.00 C ATOM 577 CE1 TYR A 89 -8.169 10.219 -0.010 1.00 0.00 C ATOM 578 CE2 TYR A 89 -10.287 9.321 -0.670 1.00 0.00 C ATOM 579 CZ TYR A 89 -9.311 10.290 -0.780 1.00 0.00 C ATOM 580 OH TYR A 89 -9.480 11.334 -1.660 1.00 0.00 O ATOM 0 H TYR A 89 -7.655 5.033 -0.189 1.00 0.00 H new ATOM 0 HA TYR A 89 -6.867 6.682 1.072 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -9.706 6.449 2.007 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -8.625 7.437 2.970 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -7.107 9.116 1.472 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -10.880 7.518 0.300 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -7.408 10.980 -0.096 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -11.181 9.380 -1.273 1.00 0.00 H new ATOM 0 HH TYR A 89 -10.337 11.234 -2.126 1.00 0.00 H new ATOM 590 N GLN A 90 -6.011 4.668 2.709 1.00 0.00 N ATOM 591 CA GLN A 90 -5.325 4.059 3.842 1.00 0.00 C ATOM 592 C GLN A 90 -3.838 4.399 3.825 1.00 0.00 C ATOM 593 O GLN A 90 -3.135 4.104 2.858 1.00 0.00 O ATOM 594 CB GLN A 90 -5.513 2.541 3.823 1.00 0.00 C ATOM 595 CG GLN A 90 -4.607 1.803 4.796 1.00 0.00 C ATOM 596 CD GLN A 90 -5.009 2.016 6.242 1.00 0.00 C ATOM 597 OE1 GLN A 90 -4.404 3.008 6.885 1.00 0.00 O flip ATOM 598 NE2 GLN A 90 -5.853 1.296 6.776 1.00 0.00 N flip ATOM 0 H GLN A 90 -5.676 4.359 1.797 1.00 0.00 H new ATOM 0 HA GLN A 90 -5.761 4.461 4.757 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -6.551 2.309 4.059 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -5.326 2.173 2.814 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -4.629 0.737 4.570 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -3.579 2.138 4.655 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -6.293 0.545 6.244 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -6.112 1.451 7.750 1.00 0.00 H new ATOM 607 N ARG A 91 -3.366 5.021 4.900 1.00 0.00 N ATOM 608 CA ARG A 91 -1.963 5.403 5.007 1.00 0.00 C ATOM 609 C ARG A 91 -1.074 4.172 5.151 1.00 0.00 C ATOM 610 O ARG A 91 -1.183 3.426 6.123 1.00 0.00 O ATOM 611 CB ARG A 91 -1.757 6.337 6.201 1.00 0.00 C ATOM 612 CG ARG A 91 -2.223 7.761 5.949 1.00 0.00 C ATOM 613 CD ARG A 91 -1.800 8.693 7.073 1.00 0.00 C ATOM 614 NE ARG A 91 -0.488 9.286 6.830 1.00 0.00 N ATOM 615 CZ ARG A 91 -0.291 10.335 6.039 1.00 0.00 C ATOM 616 NH1 ARG A 91 -1.315 10.904 5.419 1.00 0.00 N ATOM 617 NH2 ARG A 91 0.934 10.816 5.867 1.00 0.00 N ATOM 0 H ARG A 91 -3.934 5.271 5.709 1.00 0.00 H new ATOM 0 HA ARG A 91 -1.684 5.926 4.092 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -2.292 5.936 7.062 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -0.699 6.351 6.462 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -1.812 8.118 5.005 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -3.308 7.778 5.850 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -2.540 9.485 7.185 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -1.780 8.141 8.013 1.00 0.00 H new ATOM 0 HE ARG A 91 0.321 8.872 7.293 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -2.258 10.537 5.549 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -1.160 11.709 4.812 1.00 0.00 H new ATOM 0 HH21 ARG A 91 1.724 10.380 6.342 1.00 0.00 H new ATOM 0 HH22 ARG A 91 1.085 11.621 5.260 1.00 0.00 H new ATOM 631 N ASN A 92 -0.195 3.966 4.175 1.00 0.00 N ATOM 632 CA ASN A 92 0.712 2.824 4.193 1.00 0.00 C ATOM 633 C ASN A 92 2.166 3.284 4.138 1.00 0.00 C ATOM 634 O ASN A 92 2.447 4.455 3.885 1.00 0.00 O ATOM 635 CB ASN A 92 0.415 1.892 3.016 1.00 0.00 C ATOM 636 CG ASN A 92 -1.058 1.551 2.906 1.00 0.00 C ATOM 637 OD1 ASN A 92 -1.629 0.920 3.796 1.00 0.00 O ATOM 638 ND2 ASN A 92 -1.682 1.968 1.810 1.00 0.00 N ATOM 0 H ASN A 92 -0.092 4.574 3.363 1.00 0.00 H new ATOM 0 HA ASN A 92 0.556 2.282 5.125 1.00 0.00 H new ATOM 0 HB2 ASN A 92 0.746 2.363 2.091 1.00 0.00 H new ATOM 0 HB3 ASN A 92 0.990 0.973 3.130 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -2.674 1.768 1.681 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -1.169 2.488 1.098 1.00 0.00 H new ATOM 645 N GLN A 93 3.084 2.353 4.376 1.00 0.00 N ATOM 646 CA GLN A 93 4.509 2.663 4.354 1.00 0.00 C ATOM 647 C GLN A 93 5.169 2.100 3.099 1.00 0.00 C ATOM 648 O GLN A 93 4.714 1.101 2.541 1.00 0.00 O ATOM 649 CB GLN A 93 5.194 2.102 5.601 1.00 0.00 C ATOM 650 CG GLN A 93 4.780 2.797 6.887 1.00 0.00 C ATOM 651 CD GLN A 93 5.686 2.455 8.053 1.00 0.00 C ATOM 652 OE1 GLN A 93 6.664 1.721 7.901 1.00 0.00 O ATOM 653 NE2 GLN A 93 5.366 2.985 9.228 1.00 0.00 N ATOM 0 H GLN A 93 2.867 1.379 4.586 1.00 0.00 H new ATOM 0 HA GLN A 93 4.619 3.747 4.345 1.00 0.00 H new ATOM 0 HB2 GLN A 93 4.967 1.039 5.683 1.00 0.00 H new ATOM 0 HB3 GLN A 93 6.274 2.189 5.482 1.00 0.00 H new ATOM 0 HG2 GLN A 93 4.787 3.876 6.731 1.00 0.00 H new ATOM 0 HG3 GLN A 93 3.756 2.517 7.133 1.00 0.00 H new ATOM 0 HE21 GLN A 93 4.547 3.588 9.310 1.00 0.00 H new ATOM 0 HE22 GLN A 93 5.939 2.789 10.049 1.00 0.00 H new ATOM 662 N PHE A 94 6.243 2.747 2.660 1.00 0.00 N ATOM 663 CA PHE A 94 6.965 2.312 1.471 1.00 0.00 C ATOM 664 C PHE A 94 7.323 0.831 1.563 1.00 0.00 C ATOM 665 O PHE A 94 7.453 0.264 2.648 1.00 0.00 O ATOM 666 CB PHE A 94 8.236 3.144 1.286 1.00 0.00 C ATOM 667 CG PHE A 94 8.041 4.351 0.414 1.00 0.00 C ATOM 668 CD1 PHE A 94 7.020 5.251 0.672 1.00 0.00 C ATOM 669 CD2 PHE A 94 8.878 4.585 -0.665 1.00 0.00 C ATOM 670 CE1 PHE A 94 6.837 6.363 -0.129 1.00 0.00 C ATOM 671 CE2 PHE A 94 8.701 5.695 -1.469 1.00 0.00 C ATOM 672 CZ PHE A 94 7.678 6.584 -1.201 1.00 0.00 C ATOM 0 H PHE A 94 6.633 3.575 3.110 1.00 0.00 H new ATOM 0 HA PHE A 94 6.314 2.458 0.609 1.00 0.00 H new ATOM 0 HB2 PHE A 94 8.595 3.466 2.263 1.00 0.00 H new ATOM 0 HB3 PHE A 94 9.013 2.514 0.853 1.00 0.00 H new ATOM 0 HD1 PHE A 94 6.359 5.082 1.509 1.00 0.00 H new ATOM 0 HD2 PHE A 94 9.678 3.892 -0.880 1.00 0.00 H new ATOM 0 HE1 PHE A 94 6.038 7.057 0.084 1.00 0.00 H new ATOM 0 HE2 PHE A 94 9.362 5.867 -2.306 1.00 0.00 H new ATOM 0 HZ PHE A 94 7.536 7.451 -1.829 1.00 0.00 H new ATOM 682 N PRO A 95 7.484 0.188 0.397 1.00 0.00 N ATOM 683 CA PRO A 95 7.828 -1.235 0.318 1.00 0.00 C ATOM 684 C PRO A 95 9.254 -1.513 0.781 1.00 0.00 C ATOM 685 O PRO A 95 10.052 -0.600 0.995 1.00 0.00 O ATOM 686 CB PRO A 95 7.677 -1.554 -1.171 1.00 0.00 C ATOM 687 CG PRO A 95 7.887 -0.251 -1.862 1.00 0.00 C ATOM 688 CD PRO A 95 7.343 0.801 -0.935 1.00 0.00 C ATOM 0 HA PRO A 95 7.196 -1.844 0.964 1.00 0.00 H new ATOM 0 HB2 PRO A 95 8.409 -2.295 -1.493 1.00 0.00 H new ATOM 0 HB3 PRO A 95 6.691 -1.964 -1.390 1.00 0.00 H new ATOM 0 HG2 PRO A 95 8.945 -0.083 -2.065 1.00 0.00 H new ATOM 0 HG3 PRO A 95 7.371 -0.230 -2.822 1.00 0.00 H new ATOM 0 HD2 PRO A 95 7.905 1.732 -1.010 1.00 0.00 H new ATOM 0 HD3 PRO A 95 6.303 1.037 -1.161 1.00 0.00 H new ATOM 696 N PRO A 96 9.585 -2.803 0.939 1.00 0.00 N ATOM 697 CA PRO A 96 10.917 -3.231 1.377 1.00 0.00 C ATOM 698 C PRO A 96 11.983 -2.986 0.314 1.00 0.00 C ATOM 699 O PRO A 96 13.145 -2.735 0.634 1.00 0.00 O ATOM 700 CB PRO A 96 10.744 -4.731 1.625 1.00 0.00 C ATOM 701 CG PRO A 96 9.606 -5.131 0.751 1.00 0.00 C ATOM 702 CD PRO A 96 8.684 -3.943 0.702 1.00 0.00 C ATOM 0 HA PRO A 96 11.256 -2.677 2.252 1.00 0.00 H new ATOM 0 HB2 PRO A 96 11.650 -5.281 1.372 1.00 0.00 H new ATOM 0 HB3 PRO A 96 10.529 -4.937 2.674 1.00 0.00 H new ATOM 0 HG2 PRO A 96 9.955 -5.396 -0.247 1.00 0.00 H new ATOM 0 HG3 PRO A 96 9.094 -6.006 1.152 1.00 0.00 H new ATOM 0 HD2 PRO A 96 8.181 -3.864 -0.262 1.00 0.00 H new ATOM 0 HD3 PRO A 96 7.906 -4.006 1.463 1.00 0.00 H new ATOM 710 N SER A 97 11.580 -3.061 -0.950 1.00 0.00 N ATOM 711 CA SER A 97 12.502 -2.850 -2.060 1.00 0.00 C ATOM 712 C SER A 97 11.888 -1.927 -3.108 1.00 0.00 C ATOM 713 O SER A 97 11.247 -2.383 -4.055 1.00 0.00 O ATOM 714 CB SER A 97 12.877 -4.189 -2.700 1.00 0.00 C ATOM 715 OG SER A 97 11.734 -4.838 -3.230 1.00 0.00 O ATOM 0 H SER A 97 10.621 -3.266 -1.231 1.00 0.00 H new ATOM 0 HA SER A 97 13.403 -2.377 -1.668 1.00 0.00 H new ATOM 0 HB2 SER A 97 13.607 -4.025 -3.493 1.00 0.00 H new ATOM 0 HB3 SER A 97 13.352 -4.830 -1.958 1.00 0.00 H new ATOM 0 HG SER A 97 11.242 -4.216 -3.806 1.00 0.00 H new ATOM 721 N TYR A 98 12.091 -0.626 -2.932 1.00 0.00 N ATOM 722 CA TYR A 98 11.556 0.363 -3.860 1.00 0.00 C ATOM 723 C TYR A 98 12.637 0.848 -4.822 1.00 0.00 C ATOM 724 O TYR A 98 12.665 2.017 -5.203 1.00 0.00 O ATOM 725 CB TYR A 98 10.971 1.550 -3.093 1.00 0.00 C ATOM 726 CG TYR A 98 11.999 2.594 -2.717 1.00 0.00 C ATOM 727 CD1 TYR A 98 12.853 2.399 -1.639 1.00 0.00 C ATOM 728 CD2 TYR A 98 12.115 3.775 -3.440 1.00 0.00 C ATOM 729 CE1 TYR A 98 13.793 3.350 -1.291 1.00 0.00 C ATOM 730 CE2 TYR A 98 13.053 4.731 -3.100 1.00 0.00 C ATOM 731 CZ TYR A 98 13.889 4.514 -2.026 1.00 0.00 C ATOM 732 OH TYR A 98 14.824 5.464 -1.684 1.00 0.00 O ATOM 0 H TYR A 98 12.622 -0.232 -2.155 1.00 0.00 H new ATOM 0 HA TYR A 98 10.765 -0.112 -4.440 1.00 0.00 H new ATOM 0 HB2 TYR A 98 10.196 2.018 -3.700 1.00 0.00 H new ATOM 0 HB3 TYR A 98 10.489 1.184 -2.187 1.00 0.00 H new ATOM 0 HD1 TYR A 98 12.781 1.488 -1.063 1.00 0.00 H new ATOM 0 HD2 TYR A 98 11.461 3.949 -4.282 1.00 0.00 H new ATOM 0 HE1 TYR A 98 14.449 3.183 -0.449 1.00 0.00 H new ATOM 0 HE2 TYR A 98 13.131 5.643 -3.673 1.00 0.00 H new ATOM 0 HH TYR A 98 14.761 6.222 -2.302 1.00 0.00 H new