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 135:sc= 0.731 USER MOD Set 1.2: A 66 CYS SG : rot -110:sc= -0.502 USER MOD Set 1.3: A 71 ASN : amide:sc= 0.184 K(o=-2.6,f=-4.5!) USER MOD Set 1.4: A 74 CYS SG : rot 46:sc= -0.809 USER MOD Set 1.5: A 85 CYS SG : rot -167:sc= 0.513 USER MOD Set 1.6: A 86 ASN : amide:sc= -0.911 K(o=-2.6,f=-6!) USER MOD Set 1.7: A 88 CYS SG : rot -136:sc= -1.67 USER MOD Set 1.8: A 92 ASN : amide:sc= -0.125 X(o=-2.6,f=-2.7) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= -0.0207 USER MOD Single : A 65 THR OG1 : rot 109:sc= -0.802 USER MOD Single : A 75 GLN : amide:sc=-0.00575 X(o=-0.0058,f=-0.0058) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00382) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= -0.0729 K(o=-0.073,f=-1.9!) USER MOD Single : A 93 GLN : amide:sc= -1.2 K(o=-1.2,f=-2.2) USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 1.954 -4.737 -3.085 1.00 0.00 N ATOM 96 CA VAL A 59 1.162 -4.487 -1.887 1.00 0.00 C ATOM 97 C VAL A 59 -0.319 -4.743 -2.144 1.00 0.00 C ATOM 98 O VAL A 59 -1.047 -3.853 -2.585 1.00 0.00 O ATOM 99 CB VAL A 59 1.342 -3.042 -1.387 1.00 0.00 C ATOM 100 CG1 VAL A 59 0.465 -2.783 -0.171 1.00 0.00 C ATOM 101 CG2 VAL A 59 2.804 -2.767 -1.068 1.00 0.00 C ATOM 0 HA VAL A 59 1.520 -5.176 -1.122 1.00 0.00 H new ATOM 0 HB VAL A 59 1.032 -2.361 -2.180 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.606 -1.757 0.168 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.581 -2.937 -0.437 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.740 -3.470 0.629 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.913 -1.741 -0.716 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.143 -3.454 -0.293 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.405 -2.908 -1.966 1.00 0.00 H new ATOM 111 N LEU A 60 -0.759 -5.965 -1.864 1.00 0.00 N ATOM 112 CA LEU A 60 -2.155 -6.340 -2.064 1.00 0.00 C ATOM 113 C LEU A 60 -3.011 -5.903 -0.879 1.00 0.00 C ATOM 114 O LEU A 60 -2.597 -6.018 0.275 1.00 0.00 O ATOM 115 CB LEU A 60 -2.274 -7.852 -2.264 1.00 0.00 C ATOM 116 CG LEU A 60 -1.541 -8.428 -3.476 1.00 0.00 C ATOM 117 CD1 LEU A 60 -1.598 -9.948 -3.462 1.00 0.00 C ATOM 118 CD2 LEU A 60 -2.133 -7.882 -4.767 1.00 0.00 C ATOM 0 H LEU A 60 -0.170 -6.713 -1.498 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.518 -5.832 -2.958 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -1.899 -8.347 -1.368 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.331 -8.105 -2.350 1.00 0.00 H new ATOM 0 HG LEU A 60 -0.496 -8.124 -3.422 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.071 -10.340 -4.332 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.126 -10.321 -2.553 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.638 -10.273 -3.491 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.599 -8.303 -5.619 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.186 -8.155 -4.828 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.038 -6.796 -4.780 1.00 0.00 H new ATOM 130 N CYS A 61 -4.207 -5.404 -1.172 1.00 0.00 N ATOM 131 CA CYS A 61 -5.123 -4.952 -0.132 1.00 0.00 C ATOM 132 C CYS A 61 -5.325 -6.036 0.924 1.00 0.00 C ATOM 133 O CYS A 61 -5.251 -7.228 0.627 1.00 0.00 O ATOM 134 CB CYS A 61 -6.471 -4.563 -0.743 1.00 0.00 C ATOM 135 SG CYS A 61 -7.350 -3.254 0.167 1.00 0.00 S ATOM 0 H CYS A 61 -4.565 -5.302 -2.122 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.684 -4.078 0.349 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.311 -4.232 -1.769 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -7.106 -5.448 -0.789 1.00 0.00 H new ATOM 0 HG CYS A 61 -7.815 -2.378 -0.674 1.00 0.00 H new ATOM 140 N SER A 62 -5.581 -5.612 2.158 1.00 0.00 N ATOM 141 CA SER A 62 -5.790 -6.545 3.259 1.00 0.00 C ATOM 142 C SER A 62 -7.101 -7.305 3.085 1.00 0.00 C ATOM 143 O SER A 62 -7.118 -8.535 3.052 1.00 0.00 O ATOM 144 CB SER A 62 -5.793 -5.799 4.594 1.00 0.00 C ATOM 145 OG SER A 62 -5.861 -6.702 5.683 1.00 0.00 O ATOM 0 H SER A 62 -5.649 -4.629 2.420 1.00 0.00 H new ATOM 0 HA SER A 62 -4.970 -7.263 3.255 1.00 0.00 H new ATOM 0 HB2 SER A 62 -4.891 -5.192 4.677 1.00 0.00 H new ATOM 0 HB3 SER A 62 -6.642 -5.116 4.630 1.00 0.00 H new ATOM 0 HG SER A 62 -5.860 -6.200 6.525 1.00 0.00 H new ATOM 151 N ARG A 63 -8.198 -6.562 2.974 1.00 0.00 N ATOM 152 CA ARG A 63 -9.515 -7.165 2.805 1.00 0.00 C ATOM 153 C ARG A 63 -9.457 -8.331 1.823 1.00 0.00 C ATOM 154 O ARG A 63 -9.146 -8.151 0.645 1.00 0.00 O ATOM 155 CB ARG A 63 -10.518 -6.120 2.313 1.00 0.00 C ATOM 156 CG ARG A 63 -11.962 -6.458 2.646 1.00 0.00 C ATOM 157 CD ARG A 63 -12.927 -5.473 2.004 1.00 0.00 C ATOM 158 NE ARG A 63 -14.316 -5.769 2.342 1.00 0.00 N ATOM 159 CZ ARG A 63 -15.352 -5.362 1.617 1.00 0.00 C ATOM 160 NH1 ARG A 63 -15.156 -4.647 0.517 1.00 0.00 N ATOM 161 NH2 ARG A 63 -16.587 -5.671 1.990 1.00 0.00 N ATOM 0 H ARG A 63 -8.201 -5.542 2.998 1.00 0.00 H new ATOM 0 HA ARG A 63 -9.841 -7.544 3.774 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -10.269 -5.154 2.753 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -10.418 -6.013 1.233 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -12.189 -7.467 2.303 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -12.099 -6.451 3.727 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -12.682 -4.462 2.329 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -12.804 -5.498 0.921 1.00 0.00 H new ATOM 0 HE ARG A 63 -14.501 -6.319 3.181 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -14.208 -4.408 0.226 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -15.953 -4.336 -0.038 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -16.742 -6.222 2.834 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -17.382 -5.358 1.432 1.00 0.00 H new ATOM 175 N THR A 64 -9.758 -9.529 2.316 1.00 0.00 N ATOM 176 CA THR A 64 -9.739 -10.725 1.484 1.00 0.00 C ATOM 177 C THR A 64 -10.580 -10.534 0.228 1.00 0.00 C ATOM 178 O THR A 64 -10.181 -10.933 -0.867 1.00 0.00 O ATOM 179 CB THR A 64 -10.258 -11.954 2.254 1.00 0.00 C ATOM 180 OG1 THR A 64 -11.620 -11.748 2.643 1.00 0.00 O ATOM 181 CG2 THR A 64 -9.407 -12.218 3.488 1.00 0.00 C ATOM 0 H THR A 64 -10.018 -9.696 3.288 1.00 0.00 H new ATOM 0 HA THR A 64 -8.701 -10.896 1.200 1.00 0.00 H new ATOM 0 HB THR A 64 -10.195 -12.821 1.596 1.00 0.00 H new ATOM 0 HG1 THR A 64 -11.943 -12.534 3.130 1.00 0.00 H new ATOM 0 HG21 THR A 64 -9.792 -13.090 4.016 1.00 0.00 H new ATOM 0 HG22 THR A 64 -8.376 -12.403 3.186 1.00 0.00 H new ATOM 0 HG23 THR A 64 -9.442 -11.350 4.147 1.00 0.00 H new ATOM 189 N THR A 65 -11.749 -9.921 0.391 1.00 0.00 N ATOM 190 CA THR A 65 -12.648 -9.678 -0.730 1.00 0.00 C ATOM 191 C THR A 65 -12.006 -8.753 -1.758 1.00 0.00 C ATOM 192 O THR A 65 -12.129 -8.968 -2.964 1.00 0.00 O ATOM 193 CB THR A 65 -13.978 -9.060 -0.260 1.00 0.00 C ATOM 194 OG1 THR A 65 -13.723 -7.932 0.584 1.00 0.00 O ATOM 195 CG2 THR A 65 -14.814 -10.084 0.493 1.00 0.00 C ATOM 0 H THR A 65 -12.095 -9.584 1.289 1.00 0.00 H new ATOM 0 HA THR A 65 -12.849 -10.646 -1.190 1.00 0.00 H new ATOM 0 HB THR A 65 -14.534 -8.736 -1.140 1.00 0.00 H new ATOM 0 HG1 THR A 65 -13.963 -7.108 0.110 1.00 0.00 H new ATOM 0 HG21 THR A 65 -15.749 -9.625 0.815 1.00 0.00 H new ATOM 0 HG22 THR A 65 -15.031 -10.928 -0.161 1.00 0.00 H new ATOM 0 HG23 THR A 65 -14.262 -10.434 1.365 1.00 0.00 H new ATOM 203 N CYS A 66 -11.321 -7.722 -1.274 1.00 0.00 N ATOM 204 CA CYS A 66 -10.660 -6.763 -2.151 1.00 0.00 C ATOM 205 C CYS A 66 -9.404 -7.370 -2.770 1.00 0.00 C ATOM 206 O CYS A 66 -9.332 -7.569 -3.983 1.00 0.00 O ATOM 207 CB CYS A 66 -10.297 -5.496 -1.374 1.00 0.00 C ATOM 208 SG CYS A 66 -10.093 -4.017 -2.418 1.00 0.00 S ATOM 0 H CYS A 66 -11.209 -7.529 -0.279 1.00 0.00 H new ATOM 0 HA CYS A 66 -11.351 -6.504 -2.953 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -11.073 -5.301 -0.634 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -9.371 -5.671 -0.826 1.00 0.00 H new ATOM 0 HG CYS A 66 -8.838 -3.679 -2.451 1.00 0.00 H new ATOM 213 N ARG A 67 -8.417 -7.660 -1.929 1.00 0.00 N ATOM 214 CA ARG A 67 -7.164 -8.243 -2.394 1.00 0.00 C ATOM 215 C ARG A 67 -6.761 -7.659 -3.746 1.00 0.00 C ATOM 216 O ARG A 67 -6.300 -8.379 -4.631 1.00 0.00 O ATOM 217 CB ARG A 67 -7.292 -9.763 -2.500 1.00 0.00 C ATOM 218 CG ARG A 67 -7.525 -10.450 -1.165 1.00 0.00 C ATOM 219 CD ARG A 67 -6.216 -10.706 -0.434 1.00 0.00 C ATOM 220 NE ARG A 67 -5.318 -11.562 -1.204 1.00 0.00 N ATOM 221 CZ ARG A 67 -4.293 -12.219 -0.672 1.00 0.00 C ATOM 222 NH1 ARG A 67 -4.038 -12.119 0.625 1.00 0.00 N ATOM 223 NH2 ARG A 67 -3.521 -12.979 -1.439 1.00 0.00 N ATOM 0 H ARG A 67 -8.461 -7.501 -0.922 1.00 0.00 H new ATOM 0 HA ARG A 67 -6.388 -8.001 -1.668 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -8.116 -10.004 -3.171 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.385 -10.165 -2.952 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -8.174 -9.832 -0.545 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -8.044 -11.395 -1.327 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -5.723 -9.756 -0.229 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -6.424 -11.172 0.529 1.00 0.00 H new ATOM 0 HE ARG A 67 -5.487 -11.661 -2.205 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.629 -11.536 1.218 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -3.250 -12.625 1.030 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -3.715 -13.059 -2.437 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -2.734 -13.483 -1.030 1.00 0.00 H new ATOM 237 N ALA A 68 -6.940 -6.351 -3.897 1.00 0.00 N ATOM 238 CA ALA A 68 -6.595 -5.672 -5.139 1.00 0.00 C ATOM 239 C ALA A 68 -5.235 -4.990 -5.032 1.00 0.00 C ATOM 240 O ALA A 68 -4.948 -4.308 -4.049 1.00 0.00 O ATOM 241 CB ALA A 68 -7.669 -4.657 -5.502 1.00 0.00 C ATOM 0 H ALA A 68 -7.322 -5.741 -3.174 1.00 0.00 H new ATOM 0 HA ALA A 68 -6.536 -6.421 -5.929 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -7.398 -4.157 -6.432 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -8.624 -5.167 -5.629 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -7.756 -3.918 -4.705 1.00 0.00 H new ATOM 247 N ALA A 69 -4.401 -5.180 -6.050 1.00 0.00 N ATOM 248 CA ALA A 69 -3.072 -4.583 -6.070 1.00 0.00 C ATOM 249 C ALA A 69 -3.142 -3.080 -5.817 1.00 0.00 C ATOM 250 O ALA A 69 -4.225 -2.496 -5.781 1.00 0.00 O ATOM 251 CB ALA A 69 -2.387 -4.865 -7.399 1.00 0.00 C ATOM 0 H ALA A 69 -4.623 -5.743 -6.871 1.00 0.00 H new ATOM 0 HA ALA A 69 -2.486 -5.033 -5.269 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -1.395 -4.413 -7.400 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.295 -5.942 -7.540 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.979 -4.442 -8.211 1.00 0.00 H new ATOM 257 N LEU A 70 -1.980 -2.460 -5.642 1.00 0.00 N ATOM 258 CA LEU A 70 -1.909 -1.025 -5.392 1.00 0.00 C ATOM 259 C LEU A 70 -2.201 -0.235 -6.664 1.00 0.00 C ATOM 260 O LEU A 70 -1.450 -0.307 -7.637 1.00 0.00 O ATOM 261 CB LEU A 70 -0.529 -0.649 -4.851 1.00 0.00 C ATOM 262 CG LEU A 70 -0.359 0.799 -4.392 1.00 0.00 C ATOM 263 CD1 LEU A 70 -1.184 1.063 -3.142 1.00 0.00 C ATOM 264 CD2 LEU A 70 1.109 1.111 -4.140 1.00 0.00 C ATOM 0 H LEU A 70 -1.074 -2.929 -5.669 1.00 0.00 H new ATOM 0 HA LEU A 70 -2.665 -0.774 -4.648 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.299 -1.305 -4.011 1.00 0.00 H new ATOM 0 HB3 LEU A 70 0.210 -0.853 -5.626 1.00 0.00 H new ATOM 0 HG LEU A 70 -0.718 1.455 -5.185 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -1.050 2.099 -2.830 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -2.237 0.881 -3.356 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -0.856 0.398 -2.343 1.00 0.00 H new ATOM 0 HD21 LEU A 70 1.210 2.146 -3.814 1.00 0.00 H new ATOM 0 HD22 LEU A 70 1.494 0.447 -3.366 1.00 0.00 H new ATOM 0 HD23 LEU A 70 1.675 0.963 -5.059 1.00 0.00 H new ATOM 276 N ASN A 71 -3.295 0.519 -6.649 1.00 0.00 N ATOM 277 CA ASN A 71 -3.685 1.323 -7.801 1.00 0.00 C ATOM 278 C ASN A 71 -3.632 2.811 -7.468 1.00 0.00 C ATOM 279 O ASN A 71 -3.726 3.218 -6.310 1.00 0.00 O ATOM 280 CB ASN A 71 -5.093 0.942 -8.262 1.00 0.00 C ATOM 281 CG ASN A 71 -6.061 0.794 -7.104 1.00 0.00 C ATOM 282 OD1 ASN A 71 -6.914 1.653 -6.879 1.00 0.00 O ATOM 283 ND2 ASN A 71 -5.932 -0.299 -6.361 1.00 0.00 N ATOM 0 H ASN A 71 -3.927 0.590 -5.852 1.00 0.00 H new ATOM 0 HA ASN A 71 -2.980 1.124 -8.608 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -5.466 1.702 -8.948 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -5.049 0.005 -8.817 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -6.554 -0.453 -5.567 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -5.211 -0.985 -6.584 1.00 0.00 H new ATOM 290 N PRO A 72 -3.478 3.645 -8.508 1.00 0.00 N ATOM 291 CA PRO A 72 -3.410 5.101 -8.351 1.00 0.00 C ATOM 292 C PRO A 72 -4.750 5.703 -7.941 1.00 0.00 C ATOM 293 O PRO A 72 -4.798 6.725 -7.256 1.00 0.00 O ATOM 294 CB PRO A 72 -3.009 5.589 -9.746 1.00 0.00 C ATOM 295 CG PRO A 72 -3.486 4.524 -10.672 1.00 0.00 C ATOM 296 CD PRO A 72 -3.359 3.230 -9.916 1.00 0.00 C ATOM 0 HA PRO A 72 -2.714 5.395 -7.565 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -3.470 6.550 -9.977 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -1.930 5.726 -9.822 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -4.519 4.701 -10.971 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -2.889 4.503 -11.584 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -4.141 2.524 -10.194 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -2.404 2.742 -10.112 1.00 0.00 H new ATOM 304 N LEU A 73 -5.834 5.064 -8.363 1.00 0.00 N ATOM 305 CA LEU A 73 -7.176 5.536 -8.039 1.00 0.00 C ATOM 306 C LEU A 73 -7.318 5.786 -6.541 1.00 0.00 C ATOM 307 O LEU A 73 -7.930 6.769 -6.121 1.00 0.00 O ATOM 308 CB LEU A 73 -8.222 4.519 -8.499 1.00 0.00 C ATOM 309 CG LEU A 73 -8.637 4.601 -9.968 1.00 0.00 C ATOM 310 CD1 LEU A 73 -9.415 5.881 -10.232 1.00 0.00 C ATOM 311 CD2 LEU A 73 -7.416 4.520 -10.873 1.00 0.00 C ATOM 0 H LEU A 73 -5.811 4.217 -8.931 1.00 0.00 H new ATOM 0 HA LEU A 73 -7.339 6.477 -8.563 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -7.836 3.518 -8.307 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -9.113 4.640 -7.883 1.00 0.00 H new ATOM 0 HG LEU A 73 -9.285 3.754 -10.190 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -9.702 5.922 -11.283 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -10.310 5.897 -9.610 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -8.791 6.742 -9.992 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -7.731 4.580 -11.915 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -6.742 5.347 -10.649 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -6.900 3.575 -10.704 1.00 0.00 H new ATOM 323 N CYS A 74 -6.748 4.892 -5.741 1.00 0.00 N ATOM 324 CA CYS A 74 -6.809 5.017 -4.289 1.00 0.00 C ATOM 325 C CYS A 74 -6.158 6.316 -3.826 1.00 0.00 C ATOM 326 O CYS A 74 -5.479 6.990 -4.600 1.00 0.00 O ATOM 327 CB CYS A 74 -6.121 3.823 -3.624 1.00 0.00 C ATOM 328 SG CYS A 74 -6.783 2.217 -4.126 1.00 0.00 S ATOM 0 H CYS A 74 -6.239 4.073 -6.073 1.00 0.00 H new ATOM 0 HA CYS A 74 -7.858 5.033 -3.995 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -5.057 3.854 -3.857 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -6.213 3.920 -2.542 1.00 0.00 H new ATOM 0 HG CYS A 74 -6.930 2.193 -5.417 1.00 0.00 H new ATOM 334 N GLN A 75 -6.372 6.661 -2.561 1.00 0.00 N ATOM 335 CA GLN A 75 -5.808 7.882 -1.997 1.00 0.00 C ATOM 336 C GLN A 75 -4.613 7.567 -1.102 1.00 0.00 C ATOM 337 O GLN A 75 -4.766 6.992 -0.025 1.00 0.00 O ATOM 338 CB GLN A 75 -6.871 8.639 -1.199 1.00 0.00 C ATOM 339 CG GLN A 75 -7.747 9.540 -2.055 1.00 0.00 C ATOM 340 CD GLN A 75 -7.057 10.835 -2.435 1.00 0.00 C ATOM 341 OE1 GLN A 75 -6.699 11.045 -3.594 1.00 0.00 O ATOM 342 NE2 GLN A 75 -6.865 11.713 -1.457 1.00 0.00 N ATOM 0 H GLN A 75 -6.931 6.113 -1.907 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.467 8.509 -2.821 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -7.503 7.920 -0.678 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -6.379 9.243 -0.436 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -8.034 9.006 -2.961 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -8.666 9.767 -1.514 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -7.178 11.498 -0.510 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -6.405 12.602 -1.653 1.00 0.00 H new ATOM 351 N VAL A 76 -3.423 7.946 -1.557 1.00 0.00 N ATOM 352 CA VAL A 76 -2.202 7.705 -0.798 1.00 0.00 C ATOM 353 C VAL A 76 -1.891 8.874 0.129 1.00 0.00 C ATOM 354 O VAL A 76 -1.600 9.981 -0.327 1.00 0.00 O ATOM 355 CB VAL A 76 -0.999 7.469 -1.731 1.00 0.00 C ATOM 356 CG1 VAL A 76 0.267 7.239 -0.921 1.00 0.00 C ATOM 357 CG2 VAL A 76 -1.268 6.295 -2.660 1.00 0.00 C ATOM 0 H VAL A 76 -3.279 8.421 -2.448 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.372 6.808 -0.202 1.00 0.00 H new ATOM 0 HB VAL A 76 -0.854 8.360 -2.342 1.00 0.00 H new ATOM 0 HG11 VAL A 76 1.106 7.074 -1.597 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.466 8.113 -0.301 1.00 0.00 H new ATOM 0 HG13 VAL A 76 0.137 6.364 -0.283 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.408 6.142 -3.312 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.439 5.395 -2.069 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -2.150 6.505 -3.266 1.00 0.00 H new ATOM 367 N ASP A 77 -1.954 8.622 1.432 1.00 0.00 N ATOM 368 CA ASP A 77 -1.677 9.654 2.424 1.00 0.00 C ATOM 369 C ASP A 77 -0.203 9.648 2.818 1.00 0.00 C ATOM 370 O ASP A 77 0.134 9.563 3.999 1.00 0.00 O ATOM 371 CB ASP A 77 -2.549 9.446 3.664 1.00 0.00 C ATOM 372 CG ASP A 77 -2.871 10.748 4.370 1.00 0.00 C ATOM 373 OD1 ASP A 77 -2.049 11.194 5.197 1.00 0.00 O ATOM 374 OD2 ASP A 77 -3.947 11.322 4.096 1.00 0.00 O ATOM 0 H ASP A 77 -2.194 7.712 1.826 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.912 10.622 1.981 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -3.477 8.954 3.373 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -2.037 8.777 4.356 1.00 0.00 H new ATOM 379 N TYR A 78 0.670 9.738 1.821 1.00 0.00 N ATOM 380 CA TYR A 78 2.108 9.740 2.062 1.00 0.00 C ATOM 381 C TYR A 78 2.440 10.450 3.371 1.00 0.00 C ATOM 382 O TYR A 78 3.339 10.037 4.103 1.00 0.00 O ATOM 383 CB TYR A 78 2.840 10.417 0.902 1.00 0.00 C ATOM 384 CG TYR A 78 2.940 9.555 -0.336 1.00 0.00 C ATOM 385 CD1 TYR A 78 3.539 8.303 -0.289 1.00 0.00 C ATOM 386 CD2 TYR A 78 2.433 9.993 -1.554 1.00 0.00 C ATOM 387 CE1 TYR A 78 3.633 7.513 -1.418 1.00 0.00 C ATOM 388 CE2 TYR A 78 2.521 9.209 -2.688 1.00 0.00 C ATOM 389 CZ TYR A 78 3.123 7.970 -2.615 1.00 0.00 C ATOM 390 OH TYR A 78 3.213 7.186 -3.742 1.00 0.00 O ATOM 0 H TYR A 78 0.407 9.811 0.838 1.00 0.00 H new ATOM 0 HA TYR A 78 2.439 8.704 2.137 1.00 0.00 H new ATOM 0 HB2 TYR A 78 2.324 11.343 0.649 1.00 0.00 H new ATOM 0 HB3 TYR A 78 3.844 10.690 1.227 1.00 0.00 H new ATOM 0 HD1 TYR A 78 3.938 7.941 0.647 1.00 0.00 H new ATOM 0 HD2 TYR A 78 1.962 10.963 -1.615 1.00 0.00 H new ATOM 0 HE1 TYR A 78 4.103 6.542 -1.364 1.00 0.00 H new ATOM 0 HE2 TYR A 78 2.121 9.564 -3.626 1.00 0.00 H new ATOM 0 HH TYR A 78 2.805 7.654 -4.500 1.00 0.00 H new ATOM 400 N ARG A 79 1.706 11.520 3.659 1.00 0.00 N ATOM 401 CA ARG A 79 1.922 12.289 4.878 1.00 0.00 C ATOM 402 C ARG A 79 1.826 11.393 6.110 1.00 0.00 C ATOM 403 O ARG A 79 2.754 11.328 6.916 1.00 0.00 O ATOM 404 CB ARG A 79 0.900 13.423 4.979 1.00 0.00 C ATOM 405 CG ARG A 79 1.327 14.692 4.260 1.00 0.00 C ATOM 406 CD ARG A 79 0.866 14.694 2.811 1.00 0.00 C ATOM 407 NE ARG A 79 0.870 16.036 2.237 1.00 0.00 N ATOM 408 CZ ARG A 79 0.116 16.396 1.204 1.00 0.00 C ATOM 409 NH1 ARG A 79 -0.699 15.518 0.636 1.00 0.00 N ATOM 410 NH2 ARG A 79 0.175 17.637 0.738 1.00 0.00 N ATOM 0 H ARG A 79 0.957 11.874 3.064 1.00 0.00 H new ATOM 0 HA ARG A 79 2.924 12.715 4.836 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -0.050 13.083 4.566 1.00 0.00 H new ATOM 0 HB3 ARG A 79 0.726 13.652 6.030 1.00 0.00 H new ATOM 0 HG2 ARG A 79 0.915 15.560 4.775 1.00 0.00 H new ATOM 0 HG3 ARG A 79 2.412 14.785 4.298 1.00 0.00 H new ATOM 0 HD2 ARG A 79 1.516 14.046 2.223 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -0.139 14.277 2.750 1.00 0.00 H new ATOM 0 HE ARG A 79 1.485 16.736 2.652 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -0.748 14.563 0.992 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -1.277 15.797 -0.157 1.00 0.00 H new ATOM 0 HH21 ARG A 79 0.800 18.316 1.173 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -0.404 17.912 -0.055 1.00 0.00 H new ATOM 424 N ALA A 80 0.698 10.704 6.248 1.00 0.00 N ATOM 425 CA ALA A 80 0.482 9.811 7.379 1.00 0.00 C ATOM 426 C ALA A 80 0.806 8.367 7.009 1.00 0.00 C ATOM 427 O ALA A 80 0.187 7.431 7.516 1.00 0.00 O ATOM 428 CB ALA A 80 -0.953 9.921 7.872 1.00 0.00 C ATOM 0 H ALA A 80 -0.080 10.747 5.590 1.00 0.00 H new ATOM 0 HA ALA A 80 1.155 10.113 8.181 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -1.100 9.248 8.717 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -1.153 10.946 8.185 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.636 9.648 7.068 1.00 0.00 H new ATOM 434 N LYS A 81 1.780 8.193 6.122 1.00 0.00 N ATOM 435 CA LYS A 81 2.188 6.864 5.683 1.00 0.00 C ATOM 436 C LYS A 81 0.990 5.922 5.614 1.00 0.00 C ATOM 437 O LYS A 81 1.057 4.781 6.071 1.00 0.00 O ATOM 438 CB LYS A 81 3.244 6.293 6.632 1.00 0.00 C ATOM 439 CG LYS A 81 4.600 6.967 6.510 1.00 0.00 C ATOM 440 CD LYS A 81 5.628 6.322 7.423 1.00 0.00 C ATOM 441 CE LYS A 81 6.996 6.968 7.267 1.00 0.00 C ATOM 442 NZ LYS A 81 7.043 8.323 7.883 1.00 0.00 N ATOM 0 H LYS A 81 2.302 8.957 5.693 1.00 0.00 H new ATOM 0 HA LYS A 81 2.616 6.954 4.684 1.00 0.00 H new ATOM 0 HB2 LYS A 81 2.890 6.392 7.658 1.00 0.00 H new ATOM 0 HB3 LYS A 81 3.359 5.227 6.435 1.00 0.00 H new ATOM 0 HG2 LYS A 81 4.943 6.911 5.477 1.00 0.00 H new ATOM 0 HG3 LYS A 81 4.505 8.024 6.757 1.00 0.00 H new ATOM 0 HD2 LYS A 81 5.300 6.407 8.459 1.00 0.00 H new ATOM 0 HD3 LYS A 81 5.699 5.258 7.198 1.00 0.00 H new ATOM 0 HE2 LYS A 81 7.752 6.333 7.728 1.00 0.00 H new ATOM 0 HE3 LYS A 81 7.244 7.042 6.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 8.001 8.716 7.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 6.363 8.946 7.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 6.798 8.255 8.891 1.00 0.00 H new ATOM 456 N LEU A 82 -0.105 6.408 5.039 1.00 0.00 N ATOM 457 CA LEU A 82 -1.319 5.608 4.908 1.00 0.00 C ATOM 458 C LEU A 82 -1.827 5.622 3.470 1.00 0.00 C ATOM 459 O LEU A 82 -1.367 6.412 2.646 1.00 0.00 O ATOM 460 CB LEU A 82 -2.404 6.135 5.850 1.00 0.00 C ATOM 461 CG LEU A 82 -2.293 5.701 7.311 1.00 0.00 C ATOM 462 CD1 LEU A 82 -3.130 6.605 8.202 1.00 0.00 C ATOM 463 CD2 LEU A 82 -2.720 4.249 7.470 1.00 0.00 C ATOM 0 H LEU A 82 -0.178 7.351 4.656 1.00 0.00 H new ATOM 0 HA LEU A 82 -1.079 4.580 5.179 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -2.391 7.224 5.814 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -3.374 5.815 5.470 1.00 0.00 H new ATOM 0 HG LEU A 82 -1.251 5.788 7.617 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -3.038 6.280 9.238 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -2.778 7.633 8.111 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -4.175 6.551 7.896 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -2.634 3.957 8.517 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -3.754 4.136 7.145 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -2.077 3.612 6.862 1.00 0.00 H new ATOM 475 N TRP A 83 -2.779 4.743 3.177 1.00 0.00 N ATOM 476 CA TRP A 83 -3.352 4.656 1.839 1.00 0.00 C ATOM 477 C TRP A 83 -4.746 4.039 1.882 1.00 0.00 C ATOM 478 O TRP A 83 -4.896 2.836 2.092 1.00 0.00 O ATOM 479 CB TRP A 83 -2.444 3.830 0.926 1.00 0.00 C ATOM 480 CG TRP A 83 -2.299 2.404 1.365 1.00 0.00 C ATOM 481 CD1 TRP A 83 -1.597 1.945 2.442 1.00 0.00 C ATOM 482 CD2 TRP A 83 -2.871 1.251 0.736 1.00 0.00 C ATOM 483 NE1 TRP A 83 -1.696 0.576 2.520 1.00 0.00 N ATOM 484 CE2 TRP A 83 -2.474 0.127 1.486 1.00 0.00 C ATOM 485 CE3 TRP A 83 -3.681 1.060 -0.387 1.00 0.00 C ATOM 486 CZ2 TRP A 83 -2.859 -1.167 1.147 1.00 0.00 C ATOM 487 CZ3 TRP A 83 -4.062 -0.225 -0.722 1.00 0.00 C ATOM 488 CH2 TRP A 83 -3.652 -1.325 0.043 1.00 0.00 C ATOM 0 H TRP A 83 -3.170 4.081 3.847 1.00 0.00 H new ATOM 0 HA TRP A 83 -3.435 5.667 1.440 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -2.844 3.852 -0.088 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.458 4.294 0.890 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -1.045 2.566 3.132 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -1.261 -0.010 3.232 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -4.003 1.902 -0.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -2.543 -2.016 1.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -4.687 -0.384 -1.588 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -3.968 -2.317 -0.244 1.00 0.00 H new ATOM 499 N ALA A 84 -5.762 4.871 1.682 1.00 0.00 N ATOM 500 CA ALA A 84 -7.144 4.407 1.697 1.00 0.00 C ATOM 501 C ALA A 84 -7.553 3.859 0.334 1.00 0.00 C ATOM 502 O ALA A 84 -7.367 4.514 -0.692 1.00 0.00 O ATOM 503 CB ALA A 84 -8.076 5.535 2.115 1.00 0.00 C ATOM 0 H ALA A 84 -5.654 5.870 1.508 1.00 0.00 H new ATOM 0 HA ALA A 84 -7.222 3.598 2.424 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -9.104 5.174 2.122 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -7.806 5.879 3.113 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -7.986 6.361 1.410 1.00 0.00 H new ATOM 509 N CYS A 85 -8.110 2.652 0.329 1.00 0.00 N ATOM 510 CA CYS A 85 -8.544 2.015 -0.908 1.00 0.00 C ATOM 511 C CYS A 85 -9.742 2.747 -1.506 1.00 0.00 C ATOM 512 O CYS A 85 -10.537 3.349 -0.786 1.00 0.00 O ATOM 513 CB CYS A 85 -8.905 0.550 -0.652 1.00 0.00 C ATOM 514 SG CYS A 85 -8.767 -0.518 -2.121 1.00 0.00 S ATOM 0 H CYS A 85 -8.271 2.096 1.169 1.00 0.00 H new ATOM 0 HA CYS A 85 -7.720 2.061 -1.620 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -8.255 0.158 0.131 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -9.926 0.499 -0.274 1.00 0.00 H new ATOM 0 HG CYS A 85 -9.347 -1.657 -1.885 1.00 0.00 H new ATOM 519 N ASN A 86 -9.863 2.691 -2.828 1.00 0.00 N ATOM 520 CA ASN A 86 -10.962 3.349 -3.524 1.00 0.00 C ATOM 521 C ASN A 86 -12.136 2.393 -3.714 1.00 0.00 C ATOM 522 O ASN A 86 -13.284 2.820 -3.838 1.00 0.00 O ATOM 523 CB ASN A 86 -10.493 3.874 -4.883 1.00 0.00 C ATOM 524 CG ASN A 86 -10.121 2.756 -5.837 1.00 0.00 C ATOM 525 OD1 ASN A 86 -9.290 1.904 -5.520 1.00 0.00 O ATOM 526 ND2 ASN A 86 -10.737 2.753 -7.013 1.00 0.00 N ATOM 0 H ASN A 86 -9.213 2.196 -3.439 1.00 0.00 H new ATOM 0 HA ASN A 86 -11.294 4.188 -2.913 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -11.283 4.480 -5.328 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -9.632 4.527 -4.740 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -10.528 2.025 -7.696 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -11.419 3.479 -7.233 1.00 0.00 H new ATOM 533 N PHE A 87 -11.840 1.098 -3.734 1.00 0.00 N ATOM 534 CA PHE A 87 -12.870 0.081 -3.909 1.00 0.00 C ATOM 535 C PHE A 87 -13.481 -0.311 -2.566 1.00 0.00 C ATOM 536 O PHE A 87 -14.598 0.090 -2.239 1.00 0.00 O ATOM 537 CB PHE A 87 -12.285 -1.155 -4.595 1.00 0.00 C ATOM 538 CG PHE A 87 -11.832 -0.900 -6.005 1.00 0.00 C ATOM 539 CD1 PHE A 87 -12.750 -0.585 -6.994 1.00 0.00 C ATOM 540 CD2 PHE A 87 -10.490 -0.974 -6.340 1.00 0.00 C ATOM 541 CE1 PHE A 87 -12.336 -0.351 -8.292 1.00 0.00 C ATOM 542 CE2 PHE A 87 -10.070 -0.741 -7.636 1.00 0.00 C ATOM 543 CZ PHE A 87 -10.995 -0.427 -8.613 1.00 0.00 C ATOM 0 H PHE A 87 -10.895 0.728 -3.631 1.00 0.00 H new ATOM 0 HA PHE A 87 -13.656 0.500 -4.538 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -11.440 -1.519 -4.011 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -13.034 -1.947 -4.600 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -13.800 -0.522 -6.748 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -9.763 -1.217 -5.579 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -13.061 -0.109 -9.055 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -9.021 -0.804 -7.884 1.00 0.00 H new ATOM 0 HZ PHE A 87 -10.670 -0.241 -9.626 1.00 0.00 H new ATOM 553 N CYS A 88 -12.740 -1.097 -1.793 1.00 0.00 N ATOM 554 CA CYS A 88 -13.207 -1.545 -0.487 1.00 0.00 C ATOM 555 C CYS A 88 -13.372 -0.365 0.466 1.00 0.00 C ATOM 556 O CYS A 88 -14.266 -0.357 1.313 1.00 0.00 O ATOM 557 CB CYS A 88 -12.228 -2.561 0.107 1.00 0.00 C ATOM 558 SG CYS A 88 -10.668 -1.831 0.701 1.00 0.00 S ATOM 0 H CYS A 88 -11.813 -1.437 -2.049 1.00 0.00 H new ATOM 0 HA CYS A 88 -14.179 -2.021 -0.620 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -12.714 -3.076 0.935 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -12.000 -3.314 -0.647 1.00 0.00 H new ATOM 0 HG CYS A 88 -9.670 -2.575 0.326 1.00 0.00 H new ATOM 563 N TYR A 89 -12.505 0.631 0.321 1.00 0.00 N ATOM 564 CA TYR A 89 -12.553 1.816 1.169 1.00 0.00 C ATOM 565 C TYR A 89 -12.077 1.494 2.583 1.00 0.00 C ATOM 566 O TYR A 89 -12.747 1.819 3.563 1.00 0.00 O ATOM 567 CB TYR A 89 -13.975 2.380 1.214 1.00 0.00 C ATOM 568 CG TYR A 89 -14.034 3.845 1.583 1.00 0.00 C ATOM 569 CD1 TYR A 89 -13.298 4.789 0.879 1.00 0.00 C ATOM 570 CD2 TYR A 89 -14.826 4.284 2.637 1.00 0.00 C ATOM 571 CE1 TYR A 89 -13.349 6.129 1.213 1.00 0.00 C ATOM 572 CE2 TYR A 89 -14.884 5.622 2.977 1.00 0.00 C ATOM 573 CZ TYR A 89 -14.143 6.540 2.263 1.00 0.00 C ATOM 574 OH TYR A 89 -14.197 7.873 2.598 1.00 0.00 O ATOM 0 H TYR A 89 -11.760 0.641 -0.376 1.00 0.00 H new ATOM 0 HA TYR A 89 -11.886 2.564 0.742 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -14.443 2.240 0.240 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -14.561 1.809 1.934 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -12.675 4.470 0.056 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -15.406 3.567 3.200 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -12.770 6.850 0.655 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -15.506 5.947 3.798 1.00 0.00 H new ATOM 0 HH TYR A 89 -14.803 7.995 3.359 1.00 0.00 H new ATOM 584 N GLN A 90 -10.916 0.854 2.677 1.00 0.00 N ATOM 585 CA GLN A 90 -10.350 0.488 3.970 1.00 0.00 C ATOM 586 C GLN A 90 -8.957 1.085 4.143 1.00 0.00 C ATOM 587 O GLN A 90 -8.076 0.881 3.308 1.00 0.00 O ATOM 588 CB GLN A 90 -10.286 -1.034 4.110 1.00 0.00 C ATOM 589 CG GLN A 90 -9.702 -1.500 5.434 1.00 0.00 C ATOM 590 CD GLN A 90 -10.718 -1.477 6.560 1.00 0.00 C ATOM 591 OE1 GLN A 90 -11.925 -1.455 6.321 1.00 0.00 O ATOM 592 NE2 GLN A 90 -10.232 -1.484 7.795 1.00 0.00 N ATOM 0 H GLN A 90 -10.350 0.579 1.875 1.00 0.00 H new ATOM 0 HA GLN A 90 -10.998 0.891 4.749 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -11.291 -1.443 4.002 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -9.687 -1.440 3.295 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -9.315 -2.512 5.320 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -8.858 -0.864 5.698 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -9.223 -1.502 7.946 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -10.867 -1.471 8.593 1.00 0.00 H new ATOM 601 N ARG A 91 -8.766 1.823 5.232 1.00 0.00 N ATOM 602 CA ARG A 91 -7.481 2.451 5.513 1.00 0.00 C ATOM 603 C ARG A 91 -6.453 1.413 5.953 1.00 0.00 C ATOM 604 O ARG A 91 -6.501 0.915 7.077 1.00 0.00 O ATOM 605 CB ARG A 91 -7.638 3.520 6.596 1.00 0.00 C ATOM 606 CG ARG A 91 -8.413 4.744 6.136 1.00 0.00 C ATOM 607 CD ARG A 91 -8.067 5.968 6.970 1.00 0.00 C ATOM 608 NE ARG A 91 -9.093 7.002 6.876 1.00 0.00 N ATOM 609 CZ ARG A 91 -8.874 8.282 7.156 1.00 0.00 C ATOM 610 NH1 ARG A 91 -7.672 8.683 7.544 1.00 0.00 N ATOM 611 NH2 ARG A 91 -9.860 9.164 7.046 1.00 0.00 N ATOM 0 H ARG A 91 -9.485 2.000 5.934 1.00 0.00 H new ATOM 0 HA ARG A 91 -7.127 2.922 4.596 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -8.144 3.082 7.456 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -6.649 3.832 6.933 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -8.192 4.943 5.087 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -9.483 4.546 6.205 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -7.944 5.673 8.012 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -7.111 6.374 6.638 1.00 0.00 H new ATOM 0 HE ARG A 91 -10.029 6.727 6.579 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -6.912 8.008 7.628 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -7.507 9.667 7.758 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -10.786 8.859 6.746 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -9.692 10.147 7.261 1.00 0.00 H new ATOM 625 N ASN A 92 -5.525 1.090 5.058 1.00 0.00 N ATOM 626 CA ASN A 92 -4.486 0.110 5.353 1.00 0.00 C ATOM 627 C ASN A 92 -3.151 0.797 5.624 1.00 0.00 C ATOM 628 O ASN A 92 -2.922 1.923 5.183 1.00 0.00 O ATOM 629 CB ASN A 92 -4.339 -0.874 4.191 1.00 0.00 C ATOM 630 CG ASN A 92 -5.669 -1.460 3.758 1.00 0.00 C ATOM 631 OD1 ASN A 92 -6.271 -2.260 4.474 1.00 0.00 O ATOM 632 ND2 ASN A 92 -6.135 -1.062 2.580 1.00 0.00 N ATOM 0 H ASN A 92 -5.471 1.493 4.122 1.00 0.00 H new ATOM 0 HA ASN A 92 -4.781 -0.437 6.248 1.00 0.00 H new ATOM 0 HB2 ASN A 92 -3.876 -0.366 3.345 1.00 0.00 H new ATOM 0 HB3 ASN A 92 -3.668 -1.681 4.485 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -7.025 -1.421 2.236 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -5.603 -0.397 2.019 1.00 0.00 H new ATOM 639 N GLN A 93 -2.276 0.112 6.352 1.00 0.00 N ATOM 640 CA GLN A 93 -0.964 0.656 6.682 1.00 0.00 C ATOM 641 C GLN A 93 0.091 0.170 5.694 1.00 0.00 C ATOM 642 O GLN A 93 -0.041 -0.905 5.108 1.00 0.00 O ATOM 643 CB GLN A 93 -0.568 0.261 8.105 1.00 0.00 C ATOM 644 CG GLN A 93 -1.423 0.915 9.179 1.00 0.00 C ATOM 645 CD GLN A 93 -2.861 0.439 9.150 1.00 0.00 C ATOM 646 OE1 GLN A 93 -3.132 -0.744 8.936 1.00 0.00 O ATOM 647 NE2 GLN A 93 -3.795 1.359 9.365 1.00 0.00 N ATOM 0 H GLN A 93 -2.452 -0.821 6.725 1.00 0.00 H new ATOM 0 HA GLN A 93 -1.022 1.743 6.617 1.00 0.00 H new ATOM 0 HB2 GLN A 93 -0.639 -0.822 8.205 1.00 0.00 H new ATOM 0 HB3 GLN A 93 0.476 0.529 8.270 1.00 0.00 H new ATOM 0 HG2 GLN A 93 -0.994 0.703 10.158 1.00 0.00 H new ATOM 0 HG3 GLN A 93 -1.400 1.997 9.048 1.00 0.00 H new ATOM 0 HE21 GLN A 93 -3.526 2.328 9.538 1.00 0.00 H new ATOM 0 HE22 GLN A 93 -4.781 1.097 9.357 1.00 0.00 H new ATOM 656 N PHE A 94 1.138 0.969 5.513 1.00 0.00 N ATOM 657 CA PHE A 94 2.215 0.620 4.595 1.00 0.00 C ATOM 658 C PHE A 94 2.978 -0.604 5.091 1.00 0.00 C ATOM 659 O PHE A 94 3.068 -0.868 6.290 1.00 0.00 O ATOM 660 CB PHE A 94 3.175 1.801 4.430 1.00 0.00 C ATOM 661 CG PHE A 94 2.757 2.767 3.359 1.00 0.00 C ATOM 662 CD1 PHE A 94 1.593 3.507 3.490 1.00 0.00 C ATOM 663 CD2 PHE A 94 3.530 2.937 2.221 1.00 0.00 C ATOM 664 CE1 PHE A 94 1.206 4.396 2.505 1.00 0.00 C ATOM 665 CE2 PHE A 94 3.148 3.826 1.233 1.00 0.00 C ATOM 666 CZ PHE A 94 1.986 4.557 1.376 1.00 0.00 C ATOM 0 H PHE A 94 1.263 1.862 5.990 1.00 0.00 H new ATOM 0 HA PHE A 94 1.772 0.382 3.628 1.00 0.00 H new ATOM 0 HB2 PHE A 94 3.251 2.333 5.378 1.00 0.00 H new ATOM 0 HB3 PHE A 94 4.170 1.421 4.197 1.00 0.00 H new ATOM 0 HD1 PHE A 94 0.981 3.388 4.372 1.00 0.00 H new ATOM 0 HD2 PHE A 94 4.441 2.369 2.105 1.00 0.00 H new ATOM 0 HE1 PHE A 94 0.295 4.964 2.618 1.00 0.00 H new ATOM 0 HE2 PHE A 94 3.758 3.948 0.350 1.00 0.00 H new ATOM 0 HZ PHE A 94 1.687 5.254 0.607 1.00 0.00 H new ATOM 676 N PRO A 95 3.542 -1.372 4.147 1.00 0.00 N ATOM 677 CA PRO A 95 4.307 -2.582 4.463 1.00 0.00 C ATOM 678 C PRO A 95 5.637 -2.266 5.139 1.00 0.00 C ATOM 679 O PRO A 95 6.223 -1.201 4.944 1.00 0.00 O ATOM 680 CB PRO A 95 4.542 -3.221 3.092 1.00 0.00 C ATOM 681 CG PRO A 95 4.475 -2.087 2.128 1.00 0.00 C ATOM 682 CD PRO A 95 3.476 -1.119 2.698 1.00 0.00 C ATOM 0 HA PRO A 95 3.778 -3.228 5.164 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.510 -3.720 3.049 1.00 0.00 H new ATOM 0 HB3 PRO A 95 3.785 -3.973 2.871 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.451 -1.617 2.010 1.00 0.00 H new ATOM 0 HG3 PRO A 95 4.166 -2.431 1.141 1.00 0.00 H new ATOM 0 HD2 PRO A 95 3.734 -0.088 2.458 1.00 0.00 H new ATOM 0 HD3 PRO A 95 2.475 -1.297 2.305 1.00 0.00 H new ATOM 690 N PRO A 96 6.128 -3.213 5.952 1.00 0.00 N ATOM 691 CA PRO A 96 7.395 -3.059 6.672 1.00 0.00 C ATOM 692 C PRO A 96 8.601 -3.097 5.739 1.00 0.00 C ATOM 693 O PRO A 96 9.625 -2.470 6.007 1.00 0.00 O ATOM 694 CB PRO A 96 7.414 -4.261 7.619 1.00 0.00 C ATOM 695 CG PRO A 96 6.551 -5.279 6.956 1.00 0.00 C ATOM 696 CD PRO A 96 5.484 -4.508 6.231 1.00 0.00 C ATOM 0 HA PRO A 96 7.460 -2.097 7.181 1.00 0.00 H new ATOM 0 HB2 PRO A 96 8.428 -4.635 7.764 1.00 0.00 H new ATOM 0 HB3 PRO A 96 7.028 -3.996 8.603 1.00 0.00 H new ATOM 0 HG2 PRO A 96 7.130 -5.890 6.263 1.00 0.00 H new ATOM 0 HG3 PRO A 96 6.113 -5.956 7.689 1.00 0.00 H new ATOM 0 HD2 PRO A 96 5.178 -5.011 5.313 1.00 0.00 H new ATOM 0 HD3 PRO A 96 4.589 -4.388 6.842 1.00 0.00 H new ATOM 704 N SER A 97 8.471 -3.838 4.643 1.00 0.00 N ATOM 705 CA SER A 97 9.552 -3.960 3.671 1.00 0.00 C ATOM 706 C SER A 97 9.225 -3.191 2.395 1.00 0.00 C ATOM 707 O SER A 97 9.284 -3.738 1.294 1.00 0.00 O ATOM 708 CB SER A 97 9.805 -5.433 3.341 1.00 0.00 C ATOM 709 OG SER A 97 10.331 -6.123 4.461 1.00 0.00 O ATOM 0 H SER A 97 7.629 -4.362 4.406 1.00 0.00 H new ATOM 0 HA SER A 97 10.453 -3.533 4.111 1.00 0.00 H new ATOM 0 HB2 SER A 97 8.874 -5.903 3.025 1.00 0.00 H new ATOM 0 HB3 SER A 97 10.500 -5.507 2.505 1.00 0.00 H new ATOM 0 HG SER A 97 10.482 -7.062 4.225 1.00 0.00 H new