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 61 CYS SG : rot 132:sc= 0.631 USER MOD Set 1.2: A 66 CYS SG : rot -110:sc= -0.524 USER MOD Set 1.3: A 71 ASN : amide:sc= 1.1 K(o=0.036,f=-8!) USER MOD Set 1.4: A 74 CYS SG : rot 57:sc= 0.25 USER MOD Set 1.5: A 85 CYS SG : rot -172:sc= 0.376 USER MOD Set 1.6: A 86 ASN : amide:sc= 0.256 K(o=0.036,f=-1.4!) USER MOD Set 1.7: A 88 CYS SG : rot -136:sc= -1.8 USER MOD Set 1.8: A 92 ASN : amide:sc= -0.245 X(o=0.036,f=-0.28) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= -0.0169 USER MOD Single : A 65 THR OG1 : rot -98:sc= -3.06! USER MOD Single : A 75 GLN : amide:sc= -0.809 K(o=-0.81,f=-5!) 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= -0.934 K(o=-0.93,f=-0.012) USER MOD Single : A 93 GLN : amide:sc= -0.0173 K(o=-0.017,f=-1.3) USER MOD Single : A 97 SER OG : rot -41:sc= 0.789 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 2.096 -4.904 -3.515 1.00 0.00 N ATOM 96 CA VAL A 59 1.294 -4.447 -2.387 1.00 0.00 C ATOM 97 C VAL A 59 -0.195 -4.623 -2.663 1.00 0.00 C ATOM 98 O VAL A 59 -0.791 -3.860 -3.424 1.00 0.00 O ATOM 99 CB VAL A 59 1.573 -2.967 -2.063 1.00 0.00 C ATOM 100 CG1 VAL A 59 0.697 -2.498 -0.912 1.00 0.00 C ATOM 101 CG2 VAL A 59 3.045 -2.760 -1.742 1.00 0.00 C ATOM 0 HA VAL A 59 1.576 -5.059 -1.530 1.00 0.00 H new ATOM 0 HB VAL A 59 1.329 -2.369 -2.941 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.908 -1.450 -0.697 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.352 -2.608 -1.185 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.906 -3.099 -0.027 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.224 -1.709 -1.516 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.318 -3.368 -0.880 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.649 -3.054 -2.600 1.00 0.00 H new ATOM 111 N LEU A 60 -0.791 -5.633 -2.039 1.00 0.00 N ATOM 112 CA LEU A 60 -2.212 -5.911 -2.217 1.00 0.00 C ATOM 113 C LEU A 60 -3.017 -5.417 -1.019 1.00 0.00 C ATOM 114 O LEU A 60 -2.479 -5.238 0.074 1.00 0.00 O ATOM 115 CB LEU A 60 -2.438 -7.411 -2.414 1.00 0.00 C ATOM 116 CG LEU A 60 -1.640 -8.068 -3.541 1.00 0.00 C ATOM 117 CD1 LEU A 60 -1.534 -9.568 -3.316 1.00 0.00 C ATOM 118 CD2 LEU A 60 -2.280 -7.773 -4.889 1.00 0.00 C ATOM 0 H LEU A 60 -0.312 -6.273 -1.405 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.553 -5.379 -3.105 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.197 -7.920 -1.481 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.499 -7.577 -2.603 1.00 0.00 H new ATOM 0 HG LEU A 60 -0.634 -7.649 -3.540 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -0.963 -10.018 -4.128 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.030 -9.759 -2.368 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.533 -10.004 -3.290 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.699 -8.248 -5.679 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.298 -8.163 -4.902 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.303 -6.696 -5.053 1.00 0.00 H new ATOM 130 N CYS A 61 -4.310 -5.199 -1.232 1.00 0.00 N ATOM 131 CA CYS A 61 -5.192 -4.727 -0.171 1.00 0.00 C ATOM 132 C CYS A 61 -5.300 -5.761 0.946 1.00 0.00 C ATOM 133 O CYS A 61 -5.180 -6.962 0.708 1.00 0.00 O ATOM 134 CB CYS A 61 -6.581 -4.419 -0.732 1.00 0.00 C ATOM 135 SG CYS A 61 -7.574 -3.304 0.312 1.00 0.00 S ATOM 0 H CYS A 61 -4.771 -5.342 -2.131 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.765 -3.814 0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.471 -3.972 -1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -7.124 -5.355 -0.864 1.00 0.00 H new ATOM 0 HG CYS A 61 -8.085 -2.362 -0.423 1.00 0.00 H new ATOM 140 N SER A 62 -5.527 -5.284 2.166 1.00 0.00 N ATOM 141 CA SER A 62 -5.649 -6.166 3.321 1.00 0.00 C ATOM 142 C SER A 62 -6.882 -7.055 3.199 1.00 0.00 C ATOM 143 O SER A 62 -6.787 -8.281 3.268 1.00 0.00 O ATOM 144 CB SER A 62 -5.723 -5.346 4.610 1.00 0.00 C ATOM 145 OG SER A 62 -5.430 -6.147 5.742 1.00 0.00 O ATOM 0 H SER A 62 -5.630 -4.292 2.380 1.00 0.00 H new ATOM 0 HA SER A 62 -4.765 -6.803 3.354 1.00 0.00 H new ATOM 0 HB2 SER A 62 -5.020 -4.515 4.557 1.00 0.00 H new ATOM 0 HB3 SER A 62 -6.719 -4.915 4.714 1.00 0.00 H new ATOM 0 HG SER A 62 -5.482 -5.599 6.553 1.00 0.00 H new ATOM 151 N ARG A 63 -8.040 -6.428 3.016 1.00 0.00 N ATOM 152 CA ARG A 63 -9.293 -7.162 2.885 1.00 0.00 C ATOM 153 C ARG A 63 -9.132 -8.350 1.943 1.00 0.00 C ATOM 154 O ARG A 63 -8.717 -8.195 0.793 1.00 0.00 O ATOM 155 CB ARG A 63 -10.398 -6.237 2.372 1.00 0.00 C ATOM 156 CG ARG A 63 -11.789 -6.632 2.840 1.00 0.00 C ATOM 157 CD ARG A 63 -12.746 -5.450 2.804 1.00 0.00 C ATOM 158 NE ARG A 63 -13.429 -5.338 1.518 1.00 0.00 N ATOM 159 CZ ARG A 63 -14.534 -6.009 1.211 1.00 0.00 C ATOM 160 NH1 ARG A 63 -15.077 -6.836 2.094 1.00 0.00 N ATOM 161 NH2 ARG A 63 -15.097 -5.854 0.020 1.00 0.00 N ATOM 0 H ARG A 63 -8.136 -5.414 2.955 1.00 0.00 H new ATOM 0 HA ARG A 63 -9.570 -7.537 3.870 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -10.189 -5.219 2.700 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -10.379 -6.231 1.282 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -12.173 -7.432 2.207 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -11.734 -7.026 3.855 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -13.484 -5.557 3.599 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -12.195 -4.531 3.003 1.00 0.00 H new ATOM 0 HE ARG A 63 -13.036 -4.710 0.817 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -14.646 -6.958 3.011 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -15.925 -7.350 1.857 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -14.682 -5.219 -0.662 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -15.945 -6.370 -0.214 1.00 0.00 H new ATOM 175 N THR A 64 -9.462 -9.540 2.436 1.00 0.00 N ATOM 176 CA THR A 64 -9.352 -10.755 1.640 1.00 0.00 C ATOM 177 C THR A 64 -10.192 -10.659 0.371 1.00 0.00 C ATOM 178 O THR A 64 -9.709 -10.932 -0.728 1.00 0.00 O ATOM 179 CB THR A 64 -9.794 -11.994 2.441 1.00 0.00 C ATOM 180 OG1 THR A 64 -11.103 -11.786 2.983 1.00 0.00 O ATOM 181 CG2 THR A 64 -8.815 -12.288 3.567 1.00 0.00 C ATOM 0 H THR A 64 -9.808 -9.687 3.384 1.00 0.00 H new ATOM 0 HA THR A 64 -8.301 -10.862 1.370 1.00 0.00 H new ATOM 0 HB THR A 64 -9.813 -12.848 1.765 1.00 0.00 H new ATOM 0 HG1 THR A 64 -11.377 -12.579 3.489 1.00 0.00 H new ATOM 0 HG21 THR A 64 -9.148 -13.167 4.119 1.00 0.00 H new ATOM 0 HG22 THR A 64 -7.826 -12.475 3.149 1.00 0.00 H new ATOM 0 HG23 THR A 64 -8.768 -11.433 4.241 1.00 0.00 H new ATOM 189 N THR A 65 -11.453 -10.269 0.529 1.00 0.00 N ATOM 190 CA THR A 65 -12.360 -10.137 -0.603 1.00 0.00 C ATOM 191 C THR A 65 -11.846 -9.107 -1.603 1.00 0.00 C ATOM 192 O THR A 65 -11.922 -9.311 -2.815 1.00 0.00 O ATOM 193 CB THR A 65 -13.774 -9.730 -0.147 1.00 0.00 C ATOM 194 OG1 THR A 65 -13.742 -8.427 0.445 1.00 0.00 O ATOM 195 CG2 THR A 65 -14.329 -10.733 0.854 1.00 0.00 C ATOM 0 H THR A 65 -11.869 -10.039 1.431 1.00 0.00 H new ATOM 0 HA THR A 65 -12.408 -11.114 -1.083 1.00 0.00 H new ATOM 0 HB THR A 65 -14.424 -9.715 -1.022 1.00 0.00 H new ATOM 0 HG1 THR A 65 -13.707 -8.512 1.421 1.00 0.00 H new ATOM 0 HG21 THR A 65 -15.328 -10.425 1.162 1.00 0.00 H new ATOM 0 HG22 THR A 65 -14.380 -11.719 0.391 1.00 0.00 H new ATOM 0 HG23 THR A 65 -13.677 -10.775 1.727 1.00 0.00 H new ATOM 203 N CYS A 66 -11.321 -8.000 -1.087 1.00 0.00 N ATOM 204 CA CYS A 66 -10.793 -6.937 -1.934 1.00 0.00 C ATOM 205 C CYS A 66 -9.499 -7.376 -2.615 1.00 0.00 C ATOM 206 O CYS A 66 -9.451 -7.537 -3.834 1.00 0.00 O ATOM 207 CB CYS A 66 -10.544 -5.674 -1.108 1.00 0.00 C ATOM 208 SG CYS A 66 -10.416 -4.151 -2.099 1.00 0.00 S ATOM 0 H CYS A 66 -11.250 -7.816 -0.086 1.00 0.00 H new ATOM 0 HA CYS A 66 -11.533 -6.719 -2.704 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -11.353 -5.559 -0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -9.624 -5.802 -0.537 1.00 0.00 H new ATOM 0 HG CYS A 66 -9.188 -3.724 -2.082 1.00 0.00 H new ATOM 213 N ARG A 67 -8.454 -7.568 -1.818 1.00 0.00 N ATOM 214 CA ARG A 67 -7.160 -7.987 -2.342 1.00 0.00 C ATOM 215 C ARG A 67 -6.876 -7.320 -3.685 1.00 0.00 C ATOM 216 O ARG A 67 -6.424 -7.969 -4.628 1.00 0.00 O ATOM 217 CB ARG A 67 -7.116 -9.508 -2.496 1.00 0.00 C ATOM 218 CG ARG A 67 -7.102 -10.254 -1.172 1.00 0.00 C ATOM 219 CD ARG A 67 -5.727 -10.213 -0.524 1.00 0.00 C ATOM 220 NE ARG A 67 -4.714 -10.865 -1.349 1.00 0.00 N ATOM 221 CZ ARG A 67 -3.471 -11.097 -0.940 1.00 0.00 C ATOM 222 NH1 ARG A 67 -3.091 -10.732 0.277 1.00 0.00 N ATOM 223 NH2 ARG A 67 -2.606 -11.696 -1.749 1.00 0.00 N ATOM 0 H ARG A 67 -8.478 -7.440 -0.806 1.00 0.00 H new ATOM 0 HA ARG A 67 -6.392 -7.679 -1.633 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -7.980 -9.831 -3.076 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.229 -9.781 -3.067 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -7.837 -9.814 -0.497 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -7.398 -11.290 -1.334 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -5.440 -9.176 -0.349 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -5.770 -10.701 0.450 1.00 0.00 H new ATOM 0 HE ARG A 67 -4.975 -11.158 -2.291 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.753 -10.272 0.902 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.136 -10.911 0.588 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -2.895 -11.979 -2.685 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.652 -11.874 -1.434 1.00 0.00 H new ATOM 237 N ALA A 68 -7.146 -6.021 -3.764 1.00 0.00 N ATOM 238 CA ALA A 68 -6.918 -5.267 -4.991 1.00 0.00 C ATOM 239 C ALA A 68 -5.503 -4.701 -5.033 1.00 0.00 C ATOM 240 O ALA A 68 -5.075 -4.006 -4.112 1.00 0.00 O ATOM 241 CB ALA A 68 -7.940 -4.147 -5.119 1.00 0.00 C ATOM 0 H ALA A 68 -7.523 -5.469 -2.993 1.00 0.00 H new ATOM 0 HA ALA A 68 -7.034 -5.949 -5.834 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -7.758 -3.592 -6.039 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -8.944 -4.571 -5.143 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -7.851 -3.474 -4.266 1.00 0.00 H new ATOM 247 N ALA A 69 -4.781 -5.005 -6.106 1.00 0.00 N ATOM 248 CA ALA A 69 -3.414 -4.525 -6.268 1.00 0.00 C ATOM 249 C ALA A 69 -3.349 -3.005 -6.161 1.00 0.00 C ATOM 250 O ALA A 69 -4.230 -2.300 -6.655 1.00 0.00 O ATOM 251 CB ALA A 69 -2.847 -4.987 -7.602 1.00 0.00 C ATOM 0 H ALA A 69 -5.120 -5.582 -6.876 1.00 0.00 H new ATOM 0 HA ALA A 69 -2.810 -4.945 -5.464 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -1.826 -4.621 -7.710 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.848 -6.076 -7.640 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.460 -4.595 -8.413 1.00 0.00 H new ATOM 257 N LEU A 70 -2.302 -2.506 -5.514 1.00 0.00 N ATOM 258 CA LEU A 70 -2.123 -1.069 -5.341 1.00 0.00 C ATOM 259 C LEU A 70 -2.259 -0.340 -6.674 1.00 0.00 C ATOM 260 O LEU A 70 -1.448 -0.524 -7.580 1.00 0.00 O ATOM 261 CB LEU A 70 -0.754 -0.776 -4.724 1.00 0.00 C ATOM 262 CG LEU A 70 -0.427 0.698 -4.485 1.00 0.00 C ATOM 263 CD1 LEU A 70 -1.082 1.189 -3.203 1.00 0.00 C ATOM 264 CD2 LEU A 70 1.079 0.909 -4.431 1.00 0.00 C ATOM 0 H LEU A 70 -1.564 -3.075 -5.100 1.00 0.00 H new ATOM 0 HA LEU A 70 -2.902 -0.709 -4.669 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.687 -1.301 -3.771 1.00 0.00 H new ATOM 0 HB3 LEU A 70 0.013 -1.197 -5.374 1.00 0.00 H new ATOM 0 HG LEU A 70 -0.825 1.278 -5.318 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -0.838 2.240 -3.049 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -2.163 1.075 -3.280 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -0.715 0.604 -2.360 1.00 0.00 H new ATOM 0 HD21 LEU A 70 1.293 1.964 -4.260 1.00 0.00 H new ATOM 0 HD22 LEU A 70 1.500 0.317 -3.618 1.00 0.00 H new ATOM 0 HD23 LEU A 70 1.524 0.597 -5.376 1.00 0.00 H new ATOM 276 N ASN A 71 -3.291 0.492 -6.785 1.00 0.00 N ATOM 277 CA ASN A 71 -3.533 1.251 -8.006 1.00 0.00 C ATOM 278 C ASN A 71 -3.369 2.747 -7.758 1.00 0.00 C ATOM 279 O ASN A 71 -3.481 3.231 -6.631 1.00 0.00 O ATOM 280 CB ASN A 71 -4.936 0.961 -8.542 1.00 0.00 C ATOM 281 CG ASN A 71 -5.964 0.838 -7.433 1.00 0.00 C ATOM 282 OD1 ASN A 71 -6.336 1.828 -6.804 1.00 0.00 O ATOM 283 ND2 ASN A 71 -6.427 -0.382 -7.190 1.00 0.00 N ATOM 0 H ASN A 71 -3.972 0.657 -6.044 1.00 0.00 H new ATOM 0 HA ASN A 71 -2.797 0.942 -8.748 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -5.234 1.758 -9.223 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -4.917 0.038 -9.121 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -7.120 -0.528 -6.456 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -6.090 -1.174 -7.737 1.00 0.00 H new ATOM 290 N PRO A 72 -3.098 3.499 -8.835 1.00 0.00 N ATOM 291 CA PRO A 72 -2.915 4.952 -8.760 1.00 0.00 C ATOM 292 C PRO A 72 -4.216 5.685 -8.454 1.00 0.00 C ATOM 293 O PRO A 72 -4.250 6.916 -8.406 1.00 0.00 O ATOM 294 CB PRO A 72 -2.411 5.318 -10.159 1.00 0.00 C ATOM 295 CG PRO A 72 -2.934 4.240 -11.044 1.00 0.00 C ATOM 296 CD PRO A 72 -2.951 2.990 -10.209 1.00 0.00 C ATOM 0 HA PRO A 72 -2.234 5.236 -7.958 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -2.778 6.297 -10.468 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -1.322 5.361 -10.189 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -3.934 4.482 -11.405 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -2.300 4.114 -11.922 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -3.777 2.334 -10.485 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -2.033 2.415 -10.328 1.00 0.00 H new ATOM 304 N LEU A 73 -5.284 4.924 -8.247 1.00 0.00 N ATOM 305 CA LEU A 73 -6.589 5.502 -7.944 1.00 0.00 C ATOM 306 C LEU A 73 -6.778 5.661 -6.439 1.00 0.00 C ATOM 307 O LEU A 73 -7.340 6.654 -5.975 1.00 0.00 O ATOM 308 CB LEU A 73 -7.703 4.626 -8.520 1.00 0.00 C ATOM 309 CG LEU A 73 -7.869 4.664 -10.039 1.00 0.00 C ATOM 310 CD1 LEU A 73 -6.876 3.725 -10.708 1.00 0.00 C ATOM 311 CD2 LEU A 73 -9.295 4.301 -10.429 1.00 0.00 C ATOM 0 H LEU A 73 -5.273 3.905 -8.283 1.00 0.00 H new ATOM 0 HA LEU A 73 -6.637 6.489 -8.404 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -7.518 3.594 -8.221 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -8.646 4.926 -8.064 1.00 0.00 H new ATOM 0 HG LEU A 73 -7.667 5.679 -10.382 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -7.009 3.765 -11.789 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -5.860 4.030 -10.456 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -7.047 2.707 -10.359 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -9.395 4.333 -11.514 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -9.525 3.297 -10.073 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -9.987 5.013 -9.980 1.00 0.00 H new ATOM 323 N CYS A 74 -6.304 4.678 -5.681 1.00 0.00 N ATOM 324 CA CYS A 74 -6.419 4.709 -4.228 1.00 0.00 C ATOM 325 C CYS A 74 -5.870 6.017 -3.666 1.00 0.00 C ATOM 326 O CYS A 74 -4.950 6.607 -4.232 1.00 0.00 O ATOM 327 CB CYS A 74 -5.676 3.523 -3.610 1.00 0.00 C ATOM 328 SG CYS A 74 -6.423 1.916 -3.970 1.00 0.00 S ATOM 0 H CYS A 74 -5.836 3.850 -6.049 1.00 0.00 H new ATOM 0 HA CYS A 74 -7.476 4.640 -3.971 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -4.648 3.523 -3.972 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -5.633 3.658 -2.529 1.00 0.00 H new ATOM 0 HG CYS A 74 -6.513 1.758 -5.257 1.00 0.00 H new ATOM 334 N GLN A 75 -6.442 6.464 -2.553 1.00 0.00 N ATOM 335 CA GLN A 75 -6.011 7.703 -1.918 1.00 0.00 C ATOM 336 C GLN A 75 -4.830 7.455 -0.985 1.00 0.00 C ATOM 337 O GLN A 75 -5.009 7.125 0.187 1.00 0.00 O ATOM 338 CB GLN A 75 -7.168 8.331 -1.138 1.00 0.00 C ATOM 339 CG GLN A 75 -8.310 8.805 -2.021 1.00 0.00 C ATOM 340 CD GLN A 75 -7.967 10.064 -2.793 1.00 0.00 C ATOM 341 OE1 GLN A 75 -6.801 10.328 -3.087 1.00 0.00 O ATOM 342 NE2 GLN A 75 -8.984 10.850 -3.126 1.00 0.00 N ATOM 0 H GLN A 75 -7.205 5.987 -2.073 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.694 8.391 -2.701 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -7.551 7.603 -0.423 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -6.791 9.176 -0.562 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -8.574 8.014 -2.723 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -9.189 8.990 -1.404 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -9.935 10.593 -2.862 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -8.814 11.711 -3.646 1.00 0.00 H new ATOM 351 N VAL A 76 -3.621 7.615 -1.515 1.00 0.00 N ATOM 352 CA VAL A 76 -2.409 7.408 -0.730 1.00 0.00 C ATOM 353 C VAL A 76 -2.074 8.644 0.098 1.00 0.00 C ATOM 354 O VAL A 76 -1.862 9.729 -0.445 1.00 0.00 O ATOM 355 CB VAL A 76 -1.208 7.066 -1.631 1.00 0.00 C ATOM 356 CG1 VAL A 76 0.055 6.907 -0.800 1.00 0.00 C ATOM 357 CG2 VAL A 76 -1.489 5.805 -2.435 1.00 0.00 C ATOM 0 H VAL A 76 -3.455 7.887 -2.484 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.603 6.568 -0.063 1.00 0.00 H new ATOM 0 HB VAL A 76 -1.053 7.889 -2.329 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.893 6.666 -1.454 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.263 7.838 -0.272 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -0.084 6.103 -0.077 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.630 5.577 -3.067 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.670 4.973 -1.755 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -2.368 5.961 -3.060 1.00 0.00 H new ATOM 367 N ASP A 77 -2.026 8.472 1.414 1.00 0.00 N ATOM 368 CA ASP A 77 -1.714 9.574 2.318 1.00 0.00 C ATOM 369 C ASP A 77 -0.285 9.461 2.839 1.00 0.00 C ATOM 370 O ASP A 77 -0.063 9.162 4.013 1.00 0.00 O ATOM 371 CB ASP A 77 -2.697 9.594 3.489 1.00 0.00 C ATOM 372 CG ASP A 77 -2.928 10.993 4.027 1.00 0.00 C ATOM 373 OD1 ASP A 77 -1.988 11.563 4.619 1.00 0.00 O ATOM 374 OD2 ASP A 77 -4.049 11.516 3.857 1.00 0.00 O ATOM 0 H ASP A 77 -2.199 7.581 1.879 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.806 10.506 1.761 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -3.648 9.169 3.168 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -2.318 8.958 4.289 1.00 0.00 H new ATOM 379 N TYR A 78 0.681 9.700 1.958 1.00 0.00 N ATOM 380 CA TYR A 78 2.089 9.622 2.328 1.00 0.00 C ATOM 381 C TYR A 78 2.341 10.319 3.662 1.00 0.00 C ATOM 382 O TYR A 78 3.137 9.853 4.478 1.00 0.00 O ATOM 383 CB TYR A 78 2.960 10.251 1.239 1.00 0.00 C ATOM 384 CG TYR A 78 2.762 9.632 -0.126 1.00 0.00 C ATOM 385 CD1 TYR A 78 3.211 8.346 -0.399 1.00 0.00 C ATOM 386 CD2 TYR A 78 2.126 10.333 -1.143 1.00 0.00 C ATOM 387 CE1 TYR A 78 3.033 7.777 -1.646 1.00 0.00 C ATOM 388 CE2 TYR A 78 1.942 9.772 -2.392 1.00 0.00 C ATOM 389 CZ TYR A 78 2.398 8.494 -2.638 1.00 0.00 C ATOM 390 OH TYR A 78 2.218 7.930 -3.881 1.00 0.00 O ATOM 0 H TYR A 78 0.514 9.949 0.983 1.00 0.00 H new ATOM 0 HA TYR A 78 2.353 8.570 2.433 1.00 0.00 H new ATOM 0 HB2 TYR A 78 2.741 11.317 1.181 1.00 0.00 H new ATOM 0 HB3 TYR A 78 4.008 10.156 1.523 1.00 0.00 H new ATOM 0 HD1 TYR A 78 3.708 7.781 0.376 1.00 0.00 H new ATOM 0 HD2 TYR A 78 1.769 11.335 -0.954 1.00 0.00 H new ATOM 0 HE1 TYR A 78 3.389 6.777 -1.842 1.00 0.00 H new ATOM 0 HE2 TYR A 78 1.444 10.331 -3.171 1.00 0.00 H new ATOM 0 HH TYR A 78 1.753 8.566 -4.464 1.00 0.00 H new ATOM 400 N ARG A 79 1.657 11.437 3.877 1.00 0.00 N ATOM 401 CA ARG A 79 1.806 12.200 5.110 1.00 0.00 C ATOM 402 C ARG A 79 1.573 11.312 6.330 1.00 0.00 C ATOM 403 O ARG A 79 2.437 11.193 7.197 1.00 0.00 O ATOM 404 CB ARG A 79 0.829 13.377 5.129 1.00 0.00 C ATOM 405 CG ARG A 79 1.395 14.647 4.515 1.00 0.00 C ATOM 406 CD ARG A 79 1.478 14.545 3.000 1.00 0.00 C ATOM 407 NE ARG A 79 0.251 15.003 2.353 1.00 0.00 N ATOM 408 CZ ARG A 79 -0.020 16.281 2.111 1.00 0.00 C ATOM 409 NH1 ARG A 79 0.845 17.223 2.461 1.00 0.00 N ATOM 410 NH2 ARG A 79 -1.157 16.618 1.518 1.00 0.00 N ATOM 0 H ARG A 79 0.993 11.835 3.213 1.00 0.00 H new ATOM 0 HA ARG A 79 2.826 12.583 5.149 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -0.076 13.096 4.591 1.00 0.00 H new ATOM 0 HB3 ARG A 79 0.538 13.580 6.160 1.00 0.00 H new ATOM 0 HG2 ARG A 79 0.769 15.496 4.790 1.00 0.00 H new ATOM 0 HG3 ARG A 79 2.388 14.838 4.923 1.00 0.00 H new ATOM 0 HD2 ARG A 79 2.320 15.138 2.642 1.00 0.00 H new ATOM 0 HD3 ARG A 79 1.673 13.511 2.716 1.00 0.00 H new ATOM 0 HE ARG A 79 -0.436 14.303 2.072 1.00 0.00 H new ATOM 0 HH11 ARG A 79 1.721 16.967 2.917 1.00 0.00 H new ATOM 0 HH12 ARG A 79 0.635 18.203 2.274 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -1.825 15.896 1.247 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -1.364 17.599 1.333 1.00 0.00 H new ATOM 424 N ALA A 80 0.399 10.692 6.388 1.00 0.00 N ATOM 425 CA ALA A 80 0.052 9.815 7.499 1.00 0.00 C ATOM 426 C ALA A 80 0.383 8.362 7.175 1.00 0.00 C ATOM 427 O ALA A 80 -0.227 7.439 7.717 1.00 0.00 O ATOM 428 CB ALA A 80 -1.423 9.958 7.845 1.00 0.00 C ATOM 0 H ALA A 80 -0.328 10.781 5.678 1.00 0.00 H new ATOM 0 HA ALA A 80 0.646 10.112 8.363 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -1.667 9.297 8.676 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -1.632 10.990 8.128 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -2.028 9.690 6.979 1.00 0.00 H new ATOM 434 N LYS A 81 1.352 8.164 6.288 1.00 0.00 N ATOM 435 CA LYS A 81 1.765 6.823 5.891 1.00 0.00 C ATOM 436 C LYS A 81 0.572 5.874 5.856 1.00 0.00 C ATOM 437 O LYS A 81 0.666 4.725 6.289 1.00 0.00 O ATOM 438 CB LYS A 81 2.827 6.289 6.854 1.00 0.00 C ATOM 439 CG LYS A 81 4.041 7.192 6.984 1.00 0.00 C ATOM 440 CD LYS A 81 4.896 6.810 8.180 1.00 0.00 C ATOM 441 CE LYS A 81 5.799 7.956 8.609 1.00 0.00 C ATOM 442 NZ LYS A 81 6.652 7.586 9.772 1.00 0.00 N ATOM 0 H LYS A 81 1.867 8.916 5.830 1.00 0.00 H new ATOM 0 HA LYS A 81 2.189 6.882 4.888 1.00 0.00 H new ATOM 0 HB2 LYS A 81 2.378 6.154 7.838 1.00 0.00 H new ATOM 0 HB3 LYS A 81 3.151 5.305 6.514 1.00 0.00 H new ATOM 0 HG2 LYS A 81 4.639 7.132 6.075 1.00 0.00 H new ATOM 0 HG3 LYS A 81 3.716 8.228 7.084 1.00 0.00 H new ATOM 0 HD2 LYS A 81 4.253 6.522 9.011 1.00 0.00 H new ATOM 0 HD3 LYS A 81 5.504 5.940 7.931 1.00 0.00 H new ATOM 0 HE2 LYS A 81 6.433 8.251 7.773 1.00 0.00 H new ATOM 0 HE3 LYS A 81 5.189 8.822 8.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 7.252 8.394 10.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 6.047 7.329 10.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 7.253 6.776 9.518 1.00 0.00 H new ATOM 456 N LEU A 82 -0.550 6.361 5.337 1.00 0.00 N ATOM 457 CA LEU A 82 -1.763 5.555 5.244 1.00 0.00 C ATOM 458 C LEU A 82 -2.427 5.726 3.881 1.00 0.00 C ATOM 459 O LEU A 82 -2.736 6.843 3.466 1.00 0.00 O ATOM 460 CB LEU A 82 -2.742 5.942 6.353 1.00 0.00 C ATOM 461 CG LEU A 82 -2.609 5.169 7.666 1.00 0.00 C ATOM 462 CD1 LEU A 82 -3.329 5.898 8.790 1.00 0.00 C ATOM 463 CD2 LEU A 82 -3.152 3.756 7.510 1.00 0.00 C ATOM 0 H LEU A 82 -0.645 7.310 4.974 1.00 0.00 H new ATOM 0 HA LEU A 82 -1.484 4.508 5.363 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -2.618 7.004 6.566 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -3.757 5.809 5.977 1.00 0.00 H new ATOM 0 HG LEU A 82 -1.551 5.104 7.922 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -3.224 5.333 9.716 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -2.894 6.889 8.918 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -4.386 5.995 8.542 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -3.049 3.220 8.454 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -4.205 3.800 7.230 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -2.592 3.234 6.734 1.00 0.00 H new ATOM 475 N TRP A 83 -2.644 4.612 3.192 1.00 0.00 N ATOM 476 CA TRP A 83 -3.274 4.638 1.876 1.00 0.00 C ATOM 477 C TRP A 83 -4.666 4.018 1.927 1.00 0.00 C ATOM 478 O TRP A 83 -4.824 2.854 2.293 1.00 0.00 O ATOM 479 CB TRP A 83 -2.408 3.895 0.858 1.00 0.00 C ATOM 480 CG TRP A 83 -2.325 2.421 1.113 1.00 0.00 C ATOM 481 CD1 TRP A 83 -1.472 1.783 1.969 1.00 0.00 C ATOM 482 CD2 TRP A 83 -3.124 1.400 0.505 1.00 0.00 C ATOM 483 NE1 TRP A 83 -1.693 0.428 1.929 1.00 0.00 N ATOM 484 CE2 TRP A 83 -2.701 0.167 1.040 1.00 0.00 C ATOM 485 CE3 TRP A 83 -4.156 1.407 -0.437 1.00 0.00 C ATOM 486 CZ2 TRP A 83 -3.276 -1.044 0.662 1.00 0.00 C ATOM 487 CZ3 TRP A 83 -4.724 0.204 -0.812 1.00 0.00 C ATOM 488 CH2 TRP A 83 -4.284 -1.007 -0.263 1.00 0.00 C ATOM 0 H TRP A 83 -2.394 3.680 3.522 1.00 0.00 H new ATOM 0 HA TRP A 83 -3.371 5.679 1.568 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -2.811 4.062 -0.141 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.403 4.316 0.871 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -0.733 2.272 2.586 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -1.188 -0.271 2.474 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -4.504 2.336 -0.864 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -2.938 -1.979 1.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -5.521 0.198 -1.541 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -4.749 -1.930 -0.576 1.00 0.00 H new ATOM 499 N ALA A 84 -5.673 4.803 1.556 1.00 0.00 N ATOM 500 CA ALA A 84 -7.051 4.329 1.557 1.00 0.00 C ATOM 501 C ALA A 84 -7.424 3.720 0.210 1.00 0.00 C ATOM 502 O ALA A 84 -6.999 4.204 -0.840 1.00 0.00 O ATOM 503 CB ALA A 84 -8.000 5.467 1.905 1.00 0.00 C ATOM 0 H ALA A 84 -5.560 5.770 1.251 1.00 0.00 H new ATOM 0 HA ALA A 84 -7.141 3.551 2.315 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -9.026 5.099 1.902 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -7.756 5.854 2.894 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -7.898 6.264 1.168 1.00 0.00 H new ATOM 509 N CYS A 85 -8.219 2.657 0.246 1.00 0.00 N ATOM 510 CA CYS A 85 -8.648 1.980 -0.972 1.00 0.00 C ATOM 511 C CYS A 85 -9.750 2.769 -1.673 1.00 0.00 C ATOM 512 O CYS A 85 -10.491 3.519 -1.038 1.00 0.00 O ATOM 513 CB CYS A 85 -9.142 0.569 -0.650 1.00 0.00 C ATOM 514 SG CYS A 85 -8.997 -0.605 -2.036 1.00 0.00 S ATOM 0 H CYS A 85 -8.580 2.245 1.106 1.00 0.00 H new ATOM 0 HA CYS A 85 -7.791 1.913 -1.642 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -8.578 0.183 0.199 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -10.186 0.623 -0.341 1.00 0.00 H new ATOM 0 HG CYS A 85 -9.587 -1.721 -1.723 1.00 0.00 H new ATOM 519 N ASN A 86 -9.852 2.594 -2.986 1.00 0.00 N ATOM 520 CA ASN A 86 -10.864 3.289 -3.774 1.00 0.00 C ATOM 521 C ASN A 86 -12.133 2.451 -3.891 1.00 0.00 C ATOM 522 O ASN A 86 -13.208 2.971 -4.193 1.00 0.00 O ATOM 523 CB ASN A 86 -10.322 3.611 -5.168 1.00 0.00 C ATOM 524 CG ASN A 86 -10.595 2.502 -6.165 1.00 0.00 C ATOM 525 OD1 ASN A 86 -11.714 2.355 -6.656 1.00 0.00 O ATOM 526 ND2 ASN A 86 -9.570 1.714 -6.469 1.00 0.00 N ATOM 0 H ASN A 86 -9.246 1.977 -3.527 1.00 0.00 H new ATOM 0 HA ASN A 86 -11.111 4.220 -3.263 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -10.774 4.536 -5.525 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -9.248 3.784 -5.106 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -9.693 0.950 -7.134 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -8.659 1.873 -6.038 1.00 0.00 H new ATOM 533 N PHE A 87 -12.002 1.151 -3.650 1.00 0.00 N ATOM 534 CA PHE A 87 -13.138 0.240 -3.728 1.00 0.00 C ATOM 535 C PHE A 87 -13.688 -0.065 -2.338 1.00 0.00 C ATOM 536 O PHE A 87 -14.743 0.440 -1.951 1.00 0.00 O ATOM 537 CB PHE A 87 -12.729 -1.061 -4.423 1.00 0.00 C ATOM 538 CG PHE A 87 -12.467 -0.898 -5.893 1.00 0.00 C ATOM 539 CD1 PHE A 87 -13.500 -0.590 -6.764 1.00 0.00 C ATOM 540 CD2 PHE A 87 -11.189 -1.053 -6.405 1.00 0.00 C ATOM 541 CE1 PHE A 87 -13.262 -0.441 -8.117 1.00 0.00 C ATOM 542 CE2 PHE A 87 -10.945 -0.905 -7.757 1.00 0.00 C ATOM 543 CZ PHE A 87 -11.983 -0.597 -8.614 1.00 0.00 C ATOM 0 H PHE A 87 -11.120 0.704 -3.399 1.00 0.00 H new ATOM 0 HA PHE A 87 -13.921 0.725 -4.311 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -11.832 -1.453 -3.943 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -13.516 -1.802 -4.282 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -14.502 -0.465 -6.381 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -10.373 -1.293 -5.739 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -14.076 -0.203 -8.786 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -9.944 -1.030 -8.143 1.00 0.00 H new ATOM 0 HZ PHE A 87 -11.795 -0.478 -9.671 1.00 0.00 H new ATOM 553 N CYS A 88 -12.966 -0.893 -1.591 1.00 0.00 N ATOM 554 CA CYS A 88 -13.380 -1.267 -0.244 1.00 0.00 C ATOM 555 C CYS A 88 -13.344 -0.061 0.690 1.00 0.00 C ATOM 556 O CYS A 88 -14.008 -0.046 1.727 1.00 0.00 O ATOM 557 CB CYS A 88 -12.477 -2.375 0.301 1.00 0.00 C ATOM 558 SG CYS A 88 -10.851 -1.793 0.878 1.00 0.00 S ATOM 0 H CYS A 88 -12.090 -1.318 -1.896 1.00 0.00 H new ATOM 0 HA CYS A 88 -14.405 -1.635 -0.295 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -12.987 -2.871 1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -12.328 -3.123 -0.478 1.00 0.00 H new ATOM 0 HG CYS A 88 -9.925 -2.599 0.450 1.00 0.00 H new ATOM 563 N TYR A 89 -12.565 0.947 0.315 1.00 0.00 N ATOM 564 CA TYR A 89 -12.440 2.157 1.120 1.00 0.00 C ATOM 565 C TYR A 89 -11.951 1.827 2.527 1.00 0.00 C ATOM 566 O TYR A 89 -12.516 2.292 3.517 1.00 0.00 O ATOM 567 CB TYR A 89 -13.782 2.887 1.193 1.00 0.00 C ATOM 568 CG TYR A 89 -13.983 3.897 0.087 1.00 0.00 C ATOM 569 CD1 TYR A 89 -13.162 5.013 -0.019 1.00 0.00 C ATOM 570 CD2 TYR A 89 -14.995 3.737 -0.852 1.00 0.00 C ATOM 571 CE1 TYR A 89 -13.342 5.939 -1.028 1.00 0.00 C ATOM 572 CE2 TYR A 89 -15.181 4.658 -1.865 1.00 0.00 C ATOM 573 CZ TYR A 89 -14.352 5.757 -1.949 1.00 0.00 C ATOM 574 OH TYR A 89 -14.536 6.677 -2.956 1.00 0.00 O ATOM 0 H TYR A 89 -12.010 0.951 -0.541 1.00 0.00 H new ATOM 0 HA TYR A 89 -11.706 2.806 0.643 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -14.587 2.154 1.155 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -13.858 3.394 2.155 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -12.369 5.159 0.700 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -15.647 2.878 -0.789 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -12.695 6.801 -1.095 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -15.972 4.518 -2.587 1.00 0.00 H new ATOM 0 HH TYR A 89 -15.289 6.399 -3.519 1.00 0.00 H new ATOM 584 N GLN A 90 -10.896 1.022 2.606 1.00 0.00 N ATOM 585 CA GLN A 90 -10.330 0.629 3.891 1.00 0.00 C ATOM 586 C GLN A 90 -8.904 1.151 4.040 1.00 0.00 C ATOM 587 O GLN A 90 -8.055 0.919 3.180 1.00 0.00 O ATOM 588 CB GLN A 90 -10.345 -0.893 4.035 1.00 0.00 C ATOM 589 CG GLN A 90 -9.732 -1.388 5.335 1.00 0.00 C ATOM 590 CD GLN A 90 -10.685 -1.277 6.509 1.00 0.00 C ATOM 591 OE1 GLN A 90 -11.183 -2.282 7.017 1.00 0.00 O ATOM 592 NE2 GLN A 90 -10.945 -0.050 6.948 1.00 0.00 N ATOM 0 H GLN A 90 -10.416 0.630 1.796 1.00 0.00 H new ATOM 0 HA GLN A 90 -10.943 1.067 4.679 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -11.375 -1.245 3.971 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -9.805 -1.334 3.197 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -9.428 -2.428 5.216 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -8.830 -0.814 5.549 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -10.510 0.756 6.498 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -11.579 0.086 7.735 1.00 0.00 H new ATOM 601 N ARG A 91 -8.650 1.857 5.137 1.00 0.00 N ATOM 602 CA ARG A 91 -7.328 2.413 5.398 1.00 0.00 C ATOM 603 C ARG A 91 -6.337 1.312 5.762 1.00 0.00 C ATOM 604 O ARG A 91 -6.506 0.617 6.763 1.00 0.00 O ATOM 605 CB ARG A 91 -7.398 3.444 6.526 1.00 0.00 C ATOM 606 CG ARG A 91 -7.793 4.835 6.056 1.00 0.00 C ATOM 607 CD ARG A 91 -7.826 5.824 7.210 1.00 0.00 C ATOM 608 NE ARG A 91 -8.813 5.454 8.221 1.00 0.00 N ATOM 609 CZ ARG A 91 -9.251 6.285 9.160 1.00 0.00 C ATOM 610 NH1 ARG A 91 -8.792 7.528 9.217 1.00 0.00 N ATOM 611 NH2 ARG A 91 -10.151 5.874 10.044 1.00 0.00 N ATOM 0 H ARG A 91 -9.342 2.057 5.859 1.00 0.00 H new ATOM 0 HA ARG A 91 -6.982 2.903 4.488 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -8.116 3.105 7.273 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -6.427 3.498 7.018 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -7.087 5.179 5.300 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -8.773 4.795 5.581 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -6.839 5.878 7.670 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -8.054 6.819 6.828 1.00 0.00 H new ATOM 0 HE ARG A 91 -9.187 4.505 8.205 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -8.101 7.848 8.539 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -9.130 8.164 9.939 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -10.507 4.919 10.003 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -10.487 6.513 10.765 1.00 0.00 H new ATOM 625 N ASN A 92 -5.302 1.158 4.941 1.00 0.00 N ATOM 626 CA ASN A 92 -4.285 0.141 5.177 1.00 0.00 C ATOM 627 C ASN A 92 -2.922 0.781 5.426 1.00 0.00 C ATOM 628 O ASN A 92 -2.551 1.750 4.764 1.00 0.00 O ATOM 629 CB ASN A 92 -4.202 -0.813 3.983 1.00 0.00 C ATOM 630 CG ASN A 92 -5.551 -1.402 3.619 1.00 0.00 C ATOM 631 OD1 ASN A 92 -6.089 -2.241 4.341 1.00 0.00 O ATOM 632 ND2 ASN A 92 -6.103 -0.964 2.494 1.00 0.00 N ATOM 0 H ASN A 92 -5.147 1.725 4.107 1.00 0.00 H new ATOM 0 HA ASN A 92 -4.570 -0.422 6.066 1.00 0.00 H new ATOM 0 HB2 ASN A 92 -3.797 -0.280 3.123 1.00 0.00 H new ATOM 0 HB3 ASN A 92 -3.507 -1.620 4.214 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -7.010 -1.324 2.197 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -5.620 -0.267 1.927 1.00 0.00 H new ATOM 639 N GLN A 93 -2.183 0.232 6.384 1.00 0.00 N ATOM 640 CA GLN A 93 -0.862 0.749 6.720 1.00 0.00 C ATOM 641 C GLN A 93 0.195 0.207 5.763 1.00 0.00 C ATOM 642 O GLN A 93 0.106 -0.931 5.304 1.00 0.00 O ATOM 643 CB GLN A 93 -0.499 0.384 8.160 1.00 0.00 C ATOM 644 CG GLN A 93 0.538 1.307 8.780 1.00 0.00 C ATOM 645 CD GLN A 93 0.564 1.224 10.293 1.00 0.00 C ATOM 646 OE1 GLN A 93 -0.166 0.436 10.895 1.00 0.00 O ATOM 647 NE2 GLN A 93 1.407 2.038 10.917 1.00 0.00 N ATOM 0 H GLN A 93 -2.476 -0.570 6.941 1.00 0.00 H new ATOM 0 HA GLN A 93 -0.890 1.834 6.624 1.00 0.00 H new ATOM 0 HB2 GLN A 93 -1.402 0.405 8.770 1.00 0.00 H new ATOM 0 HB3 GLN A 93 -0.123 -0.639 8.183 1.00 0.00 H new ATOM 0 HG2 GLN A 93 1.524 1.054 8.389 1.00 0.00 H new ATOM 0 HG3 GLN A 93 0.330 2.334 8.480 1.00 0.00 H new ATOM 0 HE21 GLN A 93 1.994 2.675 10.378 1.00 0.00 H new ATOM 0 HE22 GLN A 93 1.468 2.026 11.935 1.00 0.00 H new ATOM 656 N PHE A 94 1.196 1.030 5.467 1.00 0.00 N ATOM 657 CA PHE A 94 2.270 0.634 4.564 1.00 0.00 C ATOM 658 C PHE A 94 3.073 -0.524 5.149 1.00 0.00 C ATOM 659 O PHE A 94 3.226 -0.655 6.364 1.00 0.00 O ATOM 660 CB PHE A 94 3.194 1.821 4.284 1.00 0.00 C ATOM 661 CG PHE A 94 2.661 2.763 3.243 1.00 0.00 C ATOM 662 CD1 PHE A 94 1.576 3.579 3.518 1.00 0.00 C ATOM 663 CD2 PHE A 94 3.246 2.833 1.989 1.00 0.00 C ATOM 664 CE1 PHE A 94 1.083 4.446 2.561 1.00 0.00 C ATOM 665 CE2 PHE A 94 2.759 3.699 1.028 1.00 0.00 C ATOM 666 CZ PHE A 94 1.676 4.507 1.315 1.00 0.00 C ATOM 0 H PHE A 94 1.285 1.975 5.840 1.00 0.00 H new ATOM 0 HA PHE A 94 1.820 0.304 3.627 1.00 0.00 H new ATOM 0 HB2 PHE A 94 3.357 2.371 5.211 1.00 0.00 H new ATOM 0 HB3 PHE A 94 4.165 1.447 3.961 1.00 0.00 H new ATOM 0 HD1 PHE A 94 1.110 3.537 4.491 1.00 0.00 H new ATOM 0 HD2 PHE A 94 4.093 2.203 1.760 1.00 0.00 H new ATOM 0 HE1 PHE A 94 0.235 5.075 2.787 1.00 0.00 H new ATOM 0 HE2 PHE A 94 3.224 3.744 0.054 1.00 0.00 H new ATOM 0 HZ PHE A 94 1.294 5.185 0.567 1.00 0.00 H new ATOM 676 N PRO A 95 3.599 -1.385 4.265 1.00 0.00 N ATOM 677 CA PRO A 95 4.395 -2.547 4.670 1.00 0.00 C ATOM 678 C PRO A 95 5.753 -2.150 5.239 1.00 0.00 C ATOM 679 O PRO A 95 6.256 -1.051 5.000 1.00 0.00 O ATOM 680 CB PRO A 95 4.570 -3.329 3.365 1.00 0.00 C ATOM 681 CG PRO A 95 4.440 -2.306 2.290 1.00 0.00 C ATOM 682 CD PRO A 95 3.457 -1.290 2.803 1.00 0.00 C ATOM 0 HA PRO A 95 3.910 -3.117 5.463 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.541 -3.823 3.326 1.00 0.00 H new ATOM 0 HB3 PRO A 95 3.813 -4.107 3.265 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.403 -1.843 2.073 1.00 0.00 H new ATOM 0 HG3 PRO A 95 4.087 -2.757 1.363 1.00 0.00 H new ATOM 0 HD2 PRO A 95 3.689 -0.288 2.441 1.00 0.00 H new ATOM 0 HD3 PRO A 95 2.440 -1.517 2.483 1.00 0.00 H new ATOM 690 N PRO A 96 6.363 -3.063 6.009 1.00 0.00 N ATOM 691 CA PRO A 96 7.672 -2.830 6.627 1.00 0.00 C ATOM 692 C PRO A 96 8.800 -2.799 5.601 1.00 0.00 C ATOM 693 O PRO A 96 9.878 -2.266 5.866 1.00 0.00 O ATOM 694 CB PRO A 96 7.838 -4.026 7.568 1.00 0.00 C ATOM 695 CG PRO A 96 6.989 -5.096 6.974 1.00 0.00 C ATOM 696 CD PRO A 96 5.822 -4.393 6.336 1.00 0.00 C ATOM 0 HA PRO A 96 7.719 -1.864 7.130 1.00 0.00 H new ATOM 0 HB2 PRO A 96 8.881 -4.338 7.632 1.00 0.00 H new ATOM 0 HB3 PRO A 96 7.516 -3.781 8.580 1.00 0.00 H new ATOM 0 HG2 PRO A 96 7.547 -5.673 6.237 1.00 0.00 H new ATOM 0 HG3 PRO A 96 6.652 -5.796 7.738 1.00 0.00 H new ATOM 0 HD2 PRO A 96 5.476 -4.916 5.445 1.00 0.00 H new ATOM 0 HD3 PRO A 96 4.973 -4.325 7.016 1.00 0.00 H new ATOM 704 N SER A 97 8.545 -3.373 4.430 1.00 0.00 N ATOM 705 CA SER A 97 9.540 -3.413 3.365 1.00 0.00 C ATOM 706 C SER A 97 9.114 -2.540 2.189 1.00 0.00 C ATOM 707 O SER A 97 9.250 -2.930 1.030 1.00 0.00 O ATOM 708 CB SER A 97 9.756 -4.853 2.894 1.00 0.00 C ATOM 709 OG SER A 97 10.748 -4.916 1.885 1.00 0.00 O ATOM 0 H SER A 97 7.657 -3.817 4.195 1.00 0.00 H new ATOM 0 HA SER A 97 10.477 -3.023 3.763 1.00 0.00 H new ATOM 0 HB2 SER A 97 10.052 -5.475 3.739 1.00 0.00 H new ATOM 0 HB3 SER A 97 8.819 -5.259 2.513 1.00 0.00 H new ATOM 0 HG SER A 97 10.629 -4.169 1.262 1.00 0.00 H new