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 137:sc= 0.623 USER MOD Set 1.2: A 66 CYS SG : rot -130:sc= 0.446 USER MOD Set 1.3: A 71 ASN : amide:sc= 0.856 K(o=-1,f=-3.9) USER MOD Set 1.4: A 74 CYS SG : rot 78:sc= 0.785 USER MOD Set 1.5: A 85 CYS SG : rot -170:sc= 0.651 USER MOD Set 1.6: A 86 ASN : amide:sc= -0.723 K(o=-1,f=0.084) USER MOD Set 1.7: A 88 CYS SG : rot -133:sc= -1.49 USER MOD Set 1.8: A 92 ASN : amide:sc= -2.17 K(o=-1,f=-2.6!) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc=-0.00323 USER MOD Single : A 65 THR OG1 : rot -160:sc= 0 USER MOD Single : A 75 GLN : amide:sc= -0.0383 X(o=-0.038,f=0) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ -120:sc= 0 (180deg=-2.05) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= -0.0127 X(o=-0.013,f=-0.31) USER MOD Single : A 93 GLN : amide:sc= -0.0679 K(o=-0.068,f=-1.1) USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 1.906 -5.357 -3.315 1.00 0.00 N ATOM 96 CA VAL A 59 1.116 -5.003 -2.142 1.00 0.00 C ATOM 97 C VAL A 59 -0.377 -5.086 -2.440 1.00 0.00 C ATOM 98 O VAL A 59 -0.946 -4.195 -3.073 1.00 0.00 O ATOM 99 CB VAL A 59 1.451 -3.584 -1.647 1.00 0.00 C ATOM 100 CG1 VAL A 59 0.590 -3.219 -0.447 1.00 0.00 C ATOM 101 CG2 VAL A 59 2.930 -3.475 -1.305 1.00 0.00 C ATOM 0 HA VAL A 59 1.369 -5.721 -1.362 1.00 0.00 H new ATOM 0 HB VAL A 59 1.233 -2.878 -2.448 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.841 -2.213 -0.111 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.462 -3.255 -0.730 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.773 -3.927 0.361 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.150 -2.466 -0.957 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.176 -4.191 -0.521 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.525 -3.690 -2.192 1.00 0.00 H new ATOM 111 N LEU A 60 -1.008 -6.160 -1.979 1.00 0.00 N ATOM 112 CA LEU A 60 -2.437 -6.360 -2.195 1.00 0.00 C ATOM 113 C LEU A 60 -3.240 -5.907 -0.980 1.00 0.00 C ATOM 114 O LEU A 60 -2.870 -6.184 0.161 1.00 0.00 O ATOM 115 CB LEU A 60 -2.727 -7.833 -2.491 1.00 0.00 C ATOM 116 CG LEU A 60 -2.032 -8.420 -3.720 1.00 0.00 C ATOM 117 CD1 LEU A 60 -2.259 -9.921 -3.796 1.00 0.00 C ATOM 118 CD2 LEU A 60 -2.526 -7.739 -4.988 1.00 0.00 C ATOM 0 H LEU A 60 -0.553 -6.906 -1.453 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.737 -5.757 -3.052 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.439 -8.421 -1.620 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.803 -7.953 -2.615 1.00 0.00 H new ATOM 0 HG LEU A 60 -0.961 -8.240 -3.628 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.757 -10.321 -4.677 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.855 -10.396 -2.902 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.328 -10.124 -3.864 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -2.021 -8.169 -5.853 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.601 -7.887 -5.085 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.310 -6.672 -4.936 1.00 0.00 H new ATOM 130 N CYS A 61 -4.342 -5.208 -1.233 1.00 0.00 N ATOM 131 CA CYS A 61 -5.199 -4.717 -0.161 1.00 0.00 C ATOM 132 C CYS A 61 -5.325 -5.753 0.953 1.00 0.00 C ATOM 133 O CYS A 61 -5.252 -6.957 0.706 1.00 0.00 O ATOM 134 CB CYS A 61 -6.585 -4.369 -0.707 1.00 0.00 C ATOM 135 SG CYS A 61 -7.458 -3.084 0.244 1.00 0.00 S ATOM 0 H CYS A 61 -4.662 -4.969 -2.172 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.742 -3.818 0.253 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.484 -4.036 -1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -7.195 -5.272 -0.722 1.00 0.00 H new ATOM 0 HG CYS A 61 -8.030 -2.251 -0.575 1.00 0.00 H new ATOM 140 N SER A 62 -5.514 -5.275 2.179 1.00 0.00 N ATOM 141 CA SER A 62 -5.646 -6.159 3.331 1.00 0.00 C ATOM 142 C SER A 62 -6.836 -7.099 3.161 1.00 0.00 C ATOM 143 O SER A 62 -6.688 -8.320 3.216 1.00 0.00 O ATOM 144 CB SER A 62 -5.809 -5.339 4.613 1.00 0.00 C ATOM 145 OG SER A 62 -6.068 -6.178 5.725 1.00 0.00 O ATOM 0 H SER A 62 -5.579 -4.281 2.400 1.00 0.00 H new ATOM 0 HA SER A 62 -4.739 -6.759 3.404 1.00 0.00 H new ATOM 0 HB2 SER A 62 -4.905 -4.758 4.794 1.00 0.00 H new ATOM 0 HB3 SER A 62 -6.626 -4.628 4.492 1.00 0.00 H new ATOM 0 HG SER A 62 -6.167 -5.631 6.532 1.00 0.00 H new ATOM 151 N ARG A 63 -8.014 -6.521 2.955 1.00 0.00 N ATOM 152 CA ARG A 63 -9.230 -7.306 2.778 1.00 0.00 C ATOM 153 C ARG A 63 -9.017 -8.414 1.752 1.00 0.00 C ATOM 154 O ARG A 63 -8.388 -8.203 0.714 1.00 0.00 O ATOM 155 CB ARG A 63 -10.385 -6.404 2.338 1.00 0.00 C ATOM 156 CG ARG A 63 -11.749 -6.893 2.799 1.00 0.00 C ATOM 157 CD ARG A 63 -12.829 -5.854 2.543 1.00 0.00 C ATOM 158 NE ARG A 63 -14.155 -6.457 2.439 1.00 0.00 N ATOM 159 CZ ARG A 63 -14.867 -6.852 3.488 1.00 0.00 C ATOM 160 NH1 ARG A 63 -14.383 -6.707 4.714 1.00 0.00 N ATOM 161 NH2 ARG A 63 -16.066 -7.392 3.313 1.00 0.00 N ATOM 0 H ARG A 63 -8.153 -5.512 2.906 1.00 0.00 H new ATOM 0 HA ARG A 63 -9.480 -7.764 3.735 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -10.218 -5.399 2.726 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -10.383 -6.330 1.251 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -12.001 -7.817 2.278 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -11.712 -7.127 3.863 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -12.826 -5.122 3.350 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -12.603 -5.315 1.623 1.00 0.00 H new ATOM 0 HE ARG A 63 -14.556 -6.582 1.510 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -13.462 -6.291 4.853 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -14.932 -7.011 5.518 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -16.442 -7.504 2.372 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -16.612 -7.695 4.120 1.00 0.00 H new ATOM 175 N THR A 64 -9.544 -9.598 2.048 1.00 0.00 N ATOM 176 CA THR A 64 -9.411 -10.741 1.153 1.00 0.00 C ATOM 177 C THR A 64 -10.259 -10.559 -0.100 1.00 0.00 C ATOM 178 O THR A 64 -9.771 -10.712 -1.221 1.00 0.00 O ATOM 179 CB THR A 64 -9.820 -12.052 1.851 1.00 0.00 C ATOM 180 OG1 THR A 64 -11.100 -11.896 2.474 1.00 0.00 O ATOM 181 CG2 THR A 64 -8.788 -12.455 2.893 1.00 0.00 C ATOM 0 H THR A 64 -10.068 -9.791 2.902 1.00 0.00 H new ATOM 0 HA THR A 64 -8.360 -10.801 0.871 1.00 0.00 H new ATOM 0 HB THR A 64 -9.877 -12.837 1.097 1.00 0.00 H new ATOM 0 HG1 THR A 64 -11.354 -12.734 2.914 1.00 0.00 H new ATOM 0 HG21 THR A 64 -9.098 -13.383 3.372 1.00 0.00 H new ATOM 0 HG22 THR A 64 -7.822 -12.601 2.410 1.00 0.00 H new ATOM 0 HG23 THR A 64 -8.703 -11.670 3.644 1.00 0.00 H new ATOM 189 N THR A 65 -11.532 -10.231 0.095 1.00 0.00 N ATOM 190 CA THR A 65 -12.449 -10.029 -1.020 1.00 0.00 C ATOM 191 C THR A 65 -11.937 -8.947 -1.964 1.00 0.00 C ATOM 192 O THR A 65 -12.060 -9.063 -3.184 1.00 0.00 O ATOM 193 CB THR A 65 -13.856 -9.641 -0.528 1.00 0.00 C ATOM 194 OG1 THR A 65 -13.764 -8.581 0.431 1.00 0.00 O ATOM 195 CG2 THR A 65 -14.560 -10.836 0.096 1.00 0.00 C ATOM 0 H THR A 65 -11.952 -10.099 1.015 1.00 0.00 H new ATOM 0 HA THR A 65 -12.508 -10.977 -1.555 1.00 0.00 H new ATOM 0 HB THR A 65 -14.437 -9.305 -1.387 1.00 0.00 H new ATOM 0 HG1 THR A 65 -14.585 -8.551 0.965 1.00 0.00 H new ATOM 0 HG21 THR A 65 -15.552 -10.537 0.436 1.00 0.00 H new ATOM 0 HG22 THR A 65 -14.654 -11.630 -0.645 1.00 0.00 H new ATOM 0 HG23 THR A 65 -13.979 -11.198 0.944 1.00 0.00 H new ATOM 203 N CYS A 66 -11.360 -7.895 -1.393 1.00 0.00 N ATOM 204 CA CYS A 66 -10.828 -6.791 -2.183 1.00 0.00 C ATOM 205 C CYS A 66 -9.499 -7.174 -2.827 1.00 0.00 C ATOM 206 O CYS A 66 -9.408 -7.319 -4.046 1.00 0.00 O ATOM 207 CB CYS A 66 -10.644 -5.551 -1.306 1.00 0.00 C ATOM 208 SG CYS A 66 -10.210 -4.043 -2.231 1.00 0.00 S ATOM 0 H CYS A 66 -11.249 -7.784 -0.385 1.00 0.00 H new ATOM 0 HA CYS A 66 -11.543 -6.565 -2.974 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -11.565 -5.372 -0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -9.864 -5.751 -0.572 1.00 0.00 H new ATOM 0 HG CYS A 66 -9.172 -3.483 -1.685 1.00 0.00 H new ATOM 213 N ARG A 67 -8.472 -7.337 -2.000 1.00 0.00 N ATOM 214 CA ARG A 67 -7.148 -7.702 -2.488 1.00 0.00 C ATOM 215 C ARG A 67 -6.805 -6.930 -3.759 1.00 0.00 C ATOM 216 O ARG A 67 -6.221 -7.480 -4.692 1.00 0.00 O ATOM 217 CB ARG A 67 -7.077 -9.206 -2.758 1.00 0.00 C ATOM 218 CG ARG A 67 -7.062 -10.051 -1.495 1.00 0.00 C ATOM 219 CD ARG A 67 -5.726 -9.952 -0.775 1.00 0.00 C ATOM 220 NE ARG A 67 -4.737 -10.874 -1.327 1.00 0.00 N ATOM 221 CZ ARG A 67 -3.608 -11.197 -0.707 1.00 0.00 C ATOM 222 NH1 ARG A 67 -3.326 -10.677 0.480 1.00 0.00 N ATOM 223 NH2 ARG A 67 -2.757 -12.044 -1.274 1.00 0.00 N ATOM 0 H ARG A 67 -8.531 -7.222 -0.988 1.00 0.00 H new ATOM 0 HA ARG A 67 -6.421 -7.443 -1.718 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -7.931 -9.497 -3.370 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.180 -9.420 -3.339 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -7.861 -9.726 -0.829 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -7.263 -11.092 -1.750 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -5.350 -8.931 -0.847 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -5.869 -10.165 0.284 1.00 0.00 H new ATOM 0 HE ARG A 67 -4.924 -11.293 -2.238 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.977 -10.027 0.920 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.458 -10.927 0.953 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -2.970 -12.447 -2.186 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.890 -12.292 -0.797 1.00 0.00 H new ATOM 237 N ALA A 68 -7.173 -5.653 -3.787 1.00 0.00 N ATOM 238 CA ALA A 68 -6.903 -4.806 -4.942 1.00 0.00 C ATOM 239 C ALA A 68 -5.465 -4.299 -4.927 1.00 0.00 C ATOM 240 O ALA A 68 -5.026 -3.676 -3.960 1.00 0.00 O ATOM 241 CB ALA A 68 -7.877 -3.637 -4.977 1.00 0.00 C ATOM 0 H ALA A 68 -7.659 -5.183 -3.023 1.00 0.00 H new ATOM 0 HA ALA A 68 -7.039 -5.406 -5.842 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -7.664 -3.012 -5.844 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -8.897 -4.015 -5.043 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -7.768 -3.045 -4.068 1.00 0.00 H new ATOM 247 N ALA A 69 -4.736 -4.570 -6.004 1.00 0.00 N ATOM 248 CA ALA A 69 -3.347 -4.140 -6.115 1.00 0.00 C ATOM 249 C ALA A 69 -3.226 -2.629 -5.948 1.00 0.00 C ATOM 250 O ALA A 69 -4.212 -1.900 -6.061 1.00 0.00 O ATOM 251 CB ALA A 69 -2.765 -4.574 -7.452 1.00 0.00 C ATOM 0 H ALA A 69 -5.084 -5.085 -6.813 1.00 0.00 H new ATOM 0 HA ALA A 69 -2.780 -4.615 -5.314 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -1.728 -4.246 -7.521 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.808 -5.660 -7.532 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.341 -4.127 -8.262 1.00 0.00 H new ATOM 257 N LEU A 70 -2.011 -2.164 -5.679 1.00 0.00 N ATOM 258 CA LEU A 70 -1.760 -0.739 -5.496 1.00 0.00 C ATOM 259 C LEU A 70 -1.942 0.019 -6.808 1.00 0.00 C ATOM 260 O LEU A 70 -1.152 -0.133 -7.738 1.00 0.00 O ATOM 261 CB LEU A 70 -0.346 -0.515 -4.957 1.00 0.00 C ATOM 262 CG LEU A 70 0.068 0.942 -4.745 1.00 0.00 C ATOM 263 CD1 LEU A 70 -0.822 1.605 -3.705 1.00 0.00 C ATOM 264 CD2 LEU A 70 1.530 1.025 -4.330 1.00 0.00 C ATOM 0 H LEU A 70 -1.184 -2.753 -5.583 1.00 0.00 H new ATOM 0 HA LEU A 70 -2.482 -0.358 -4.774 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.254 -1.040 -4.006 1.00 0.00 H new ATOM 0 HB3 LEU A 70 0.361 -0.976 -5.646 1.00 0.00 H new ATOM 0 HG LEU A 70 -0.053 1.475 -5.688 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -0.512 2.641 -3.568 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -1.858 1.578 -4.042 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -0.735 1.072 -2.758 1.00 0.00 H new ATOM 0 HD21 LEU A 70 1.808 2.069 -4.183 1.00 0.00 H new ATOM 0 HD22 LEU A 70 1.676 0.476 -3.399 1.00 0.00 H new ATOM 0 HD23 LEU A 70 2.155 0.589 -5.110 1.00 0.00 H new ATOM 276 N ASN A 71 -2.988 0.836 -6.873 1.00 0.00 N ATOM 277 CA ASN A 71 -3.273 1.619 -8.070 1.00 0.00 C ATOM 278 C ASN A 71 -3.318 3.109 -7.747 1.00 0.00 C ATOM 279 O ASN A 71 -3.554 3.516 -6.609 1.00 0.00 O ATOM 280 CB ASN A 71 -4.602 1.179 -8.688 1.00 0.00 C ATOM 281 CG ASN A 71 -5.673 0.937 -7.642 1.00 0.00 C ATOM 282 OD1 ASN A 71 -5.861 1.743 -6.731 1.00 0.00 O ATOM 283 ND2 ASN A 71 -6.382 -0.179 -7.769 1.00 0.00 N ATOM 0 H ASN A 71 -3.652 0.973 -6.111 1.00 0.00 H new ATOM 0 HA ASN A 71 -2.471 1.445 -8.788 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -4.945 1.942 -9.386 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -4.448 0.267 -9.264 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -7.117 -0.396 -7.095 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -6.192 -0.819 -8.540 1.00 0.00 H new ATOM 290 N PRO A 72 -3.087 3.943 -8.771 1.00 0.00 N ATOM 291 CA PRO A 72 -3.096 5.402 -8.622 1.00 0.00 C ATOM 292 C PRO A 72 -4.496 5.949 -8.365 1.00 0.00 C ATOM 293 O PRO A 72 -4.686 7.159 -8.230 1.00 0.00 O ATOM 294 CB PRO A 72 -2.567 5.900 -9.970 1.00 0.00 C ATOM 295 CG PRO A 72 -2.896 4.811 -10.932 1.00 0.00 C ATOM 296 CD PRO A 72 -2.798 3.528 -10.154 1.00 0.00 C ATOM 0 HA PRO A 72 -2.502 5.728 -7.769 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -3.040 6.839 -10.258 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -1.493 6.083 -9.931 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -3.897 4.943 -11.343 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -2.203 4.811 -11.773 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -3.515 2.787 -10.509 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -1.808 3.081 -10.240 1.00 0.00 H new ATOM 304 N LEU A 73 -5.474 5.052 -8.297 1.00 0.00 N ATOM 305 CA LEU A 73 -6.857 5.445 -8.055 1.00 0.00 C ATOM 306 C LEU A 73 -7.121 5.617 -6.563 1.00 0.00 C ATOM 307 O LEU A 73 -7.829 6.536 -6.149 1.00 0.00 O ATOM 308 CB LEU A 73 -7.814 4.403 -8.638 1.00 0.00 C ATOM 309 CG LEU A 73 -7.666 4.118 -10.133 1.00 0.00 C ATOM 310 CD1 LEU A 73 -8.260 2.761 -10.478 1.00 0.00 C ATOM 311 CD2 LEU A 73 -8.327 5.216 -10.953 1.00 0.00 C ATOM 0 H LEU A 73 -5.334 4.048 -8.406 1.00 0.00 H new ATOM 0 HA LEU A 73 -7.028 6.402 -8.548 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -7.676 3.468 -8.095 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -8.836 4.733 -8.451 1.00 0.00 H new ATOM 0 HG LEU A 73 -6.604 4.100 -10.377 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -8.146 2.575 -11.546 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -7.742 1.984 -9.917 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -9.319 2.751 -10.219 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -8.212 4.997 -12.014 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -9.387 5.266 -10.706 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -7.856 6.173 -10.727 1.00 0.00 H new ATOM 323 N CYS A 74 -6.547 4.728 -5.760 1.00 0.00 N ATOM 324 CA CYS A 74 -6.719 4.782 -4.312 1.00 0.00 C ATOM 325 C CYS A 74 -6.027 6.009 -3.728 1.00 0.00 C ATOM 326 O CYS A 74 -5.059 6.516 -4.294 1.00 0.00 O ATOM 327 CB CYS A 74 -6.165 3.512 -3.665 1.00 0.00 C ATOM 328 SG CYS A 74 -7.031 2.000 -4.145 1.00 0.00 S ATOM 0 H CYS A 74 -5.959 3.961 -6.087 1.00 0.00 H new ATOM 0 HA CYS A 74 -7.786 4.854 -4.099 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -5.112 3.413 -3.927 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -6.215 3.618 -2.581 1.00 0.00 H new ATOM 0 HG CYS A 74 -6.647 1.639 -5.333 1.00 0.00 H new ATOM 334 N GLN A 75 -6.532 6.482 -2.593 1.00 0.00 N ATOM 335 CA GLN A 75 -5.964 7.652 -1.934 1.00 0.00 C ATOM 336 C GLN A 75 -4.757 7.266 -1.085 1.00 0.00 C ATOM 337 O GLN A 75 -4.903 6.775 0.034 1.00 0.00 O ATOM 338 CB GLN A 75 -7.019 8.334 -1.061 1.00 0.00 C ATOM 339 CG GLN A 75 -8.231 8.819 -1.839 1.00 0.00 C ATOM 340 CD GLN A 75 -9.118 9.740 -1.023 1.00 0.00 C ATOM 341 OE1 GLN A 75 -10.295 9.452 -0.802 1.00 0.00 O ATOM 342 NE2 GLN A 75 -8.557 10.855 -0.570 1.00 0.00 N ATOM 0 H GLN A 75 -7.333 6.073 -2.111 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.635 8.348 -2.705 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -7.347 7.636 -0.291 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -6.563 9.182 -0.550 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -7.897 9.342 -2.735 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -8.813 7.959 -2.170 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -7.578 11.054 -0.777 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -9.105 11.513 -0.015 1.00 0.00 H new ATOM 351 N VAL A 76 -3.564 7.490 -1.626 1.00 0.00 N ATOM 352 CA VAL A 76 -2.331 7.166 -0.919 1.00 0.00 C ATOM 353 C VAL A 76 -1.856 8.344 -0.075 1.00 0.00 C ATOM 354 O VAL A 76 -1.354 9.337 -0.602 1.00 0.00 O ATOM 355 CB VAL A 76 -1.211 6.766 -1.897 1.00 0.00 C ATOM 356 CG1 VAL A 76 0.068 6.440 -1.141 1.00 0.00 C ATOM 357 CG2 VAL A 76 -1.648 5.587 -2.754 1.00 0.00 C ATOM 0 H VAL A 76 -3.425 7.895 -2.552 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.553 6.321 -0.267 1.00 0.00 H new ATOM 0 HB VAL A 76 -1.010 7.611 -2.556 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.848 6.160 -1.849 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.389 7.315 -0.575 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -0.115 5.612 -0.456 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.844 5.318 -3.439 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.878 4.736 -2.112 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -2.535 5.861 -3.325 1.00 0.00 H new ATOM 367 N ASP A 77 -2.017 8.226 1.239 1.00 0.00 N ATOM 368 CA ASP A 77 -1.603 9.281 2.157 1.00 0.00 C ATOM 369 C ASP A 77 -0.133 9.125 2.536 1.00 0.00 C ATOM 370 O ASP A 77 0.191 8.712 3.650 1.00 0.00 O ATOM 371 CB ASP A 77 -2.472 9.260 3.416 1.00 0.00 C ATOM 372 CG ASP A 77 -2.586 10.626 4.062 1.00 0.00 C ATOM 373 OD1 ASP A 77 -1.540 11.278 4.260 1.00 0.00 O ATOM 374 OD2 ASP A 77 -3.722 11.043 4.372 1.00 0.00 O ATOM 0 H ASP A 77 -2.431 7.411 1.692 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.730 10.239 1.653 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -3.468 8.898 3.161 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -2.051 8.556 4.133 1.00 0.00 H new ATOM 379 N TYR A 78 0.751 9.458 1.603 1.00 0.00 N ATOM 380 CA TYR A 78 2.186 9.353 1.837 1.00 0.00 C ATOM 381 C TYR A 78 2.592 10.124 3.090 1.00 0.00 C ATOM 382 O TYR A 78 3.559 9.770 3.764 1.00 0.00 O ATOM 383 CB TYR A 78 2.962 9.878 0.628 1.00 0.00 C ATOM 384 CG TYR A 78 3.110 8.863 -0.483 1.00 0.00 C ATOM 385 CD1 TYR A 78 3.609 7.592 -0.229 1.00 0.00 C ATOM 386 CD2 TYR A 78 2.749 9.176 -1.788 1.00 0.00 C ATOM 387 CE1 TYR A 78 3.747 6.663 -1.241 1.00 0.00 C ATOM 388 CE2 TYR A 78 2.882 8.252 -2.807 1.00 0.00 C ATOM 389 CZ TYR A 78 3.382 6.997 -2.528 1.00 0.00 C ATOM 390 OH TYR A 78 3.516 6.073 -3.540 1.00 0.00 O ATOM 0 H TYR A 78 0.499 9.803 0.677 1.00 0.00 H new ATOM 0 HA TYR A 78 2.427 8.300 1.986 1.00 0.00 H new ATOM 0 HB2 TYR A 78 2.456 10.761 0.237 1.00 0.00 H new ATOM 0 HB3 TYR A 78 3.953 10.196 0.953 1.00 0.00 H new ATOM 0 HD1 TYR A 78 3.894 7.326 0.778 1.00 0.00 H new ATOM 0 HD2 TYR A 78 2.358 10.158 -2.010 1.00 0.00 H new ATOM 0 HE1 TYR A 78 4.139 5.680 -1.026 1.00 0.00 H new ATOM 0 HE2 TYR A 78 2.596 8.511 -3.816 1.00 0.00 H new ATOM 0 HH TYR A 78 3.213 6.467 -4.385 1.00 0.00 H new ATOM 400 N ARG A 79 1.845 11.180 3.394 1.00 0.00 N ATOM 401 CA ARG A 79 2.125 12.003 4.564 1.00 0.00 C ATOM 402 C ARG A 79 1.775 11.258 5.849 1.00 0.00 C ATOM 403 O ARG A 79 2.548 11.255 6.807 1.00 0.00 O ATOM 404 CB ARG A 79 1.341 13.314 4.492 1.00 0.00 C ATOM 405 CG ARG A 79 1.116 13.965 5.848 1.00 0.00 C ATOM 406 CD ARG A 79 1.022 15.478 5.731 1.00 0.00 C ATOM 407 NE ARG A 79 0.660 16.104 7.000 1.00 0.00 N ATOM 408 CZ ARG A 79 -0.590 16.215 7.434 1.00 0.00 C ATOM 409 NH1 ARG A 79 -1.593 15.745 6.705 1.00 0.00 N ATOM 410 NH2 ARG A 79 -0.839 16.797 8.600 1.00 0.00 N ATOM 0 H ARG A 79 1.041 11.486 2.846 1.00 0.00 H new ATOM 0 HA ARG A 79 3.192 12.226 4.573 1.00 0.00 H new ATOM 0 HB2 ARG A 79 1.875 14.012 3.848 1.00 0.00 H new ATOM 0 HB3 ARG A 79 0.375 13.124 4.025 1.00 0.00 H new ATOM 0 HG2 ARG A 79 0.200 13.576 6.292 1.00 0.00 H new ATOM 0 HG3 ARG A 79 1.933 13.701 6.520 1.00 0.00 H new ATOM 0 HD2 ARG A 79 1.978 15.875 5.391 1.00 0.00 H new ATOM 0 HD3 ARG A 79 0.282 15.738 4.974 1.00 0.00 H new ATOM 0 HE ARG A 79 1.408 16.476 7.585 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -1.405 15.297 5.808 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -2.552 15.832 7.041 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -0.070 17.160 9.164 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -1.799 16.882 8.933 1.00 0.00 H new ATOM 424 N ALA A 80 0.605 10.628 5.861 1.00 0.00 N ATOM 425 CA ALA A 80 0.153 9.879 7.027 1.00 0.00 C ATOM 426 C ALA A 80 0.480 8.396 6.888 1.00 0.00 C ATOM 427 O ALA A 80 -0.219 7.541 7.433 1.00 0.00 O ATOM 428 CB ALA A 80 -1.342 10.075 7.233 1.00 0.00 C ATOM 0 H ALA A 80 -0.047 10.621 5.077 1.00 0.00 H new ATOM 0 HA ALA A 80 0.682 10.260 7.900 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -1.666 9.510 8.107 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -1.552 11.133 7.387 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.880 9.722 6.353 1.00 0.00 H new ATOM 434 N LYS A 81 1.546 8.097 6.153 1.00 0.00 N ATOM 435 CA LYS A 81 1.967 6.717 5.941 1.00 0.00 C ATOM 436 C LYS A 81 0.760 5.787 5.856 1.00 0.00 C ATOM 437 O LYS A 81 0.737 4.725 6.479 1.00 0.00 O ATOM 438 CB LYS A 81 2.893 6.265 7.072 1.00 0.00 C ATOM 439 CG LYS A 81 4.337 6.696 6.884 1.00 0.00 C ATOM 440 CD LYS A 81 5.129 5.664 6.097 1.00 0.00 C ATOM 441 CE LYS A 81 5.588 4.518 6.986 1.00 0.00 C ATOM 442 NZ LYS A 81 5.815 3.269 6.207 1.00 0.00 N ATOM 0 H LYS A 81 2.134 8.792 5.694 1.00 0.00 H new ATOM 0 HA LYS A 81 2.508 6.670 4.996 1.00 0.00 H new ATOM 0 HB2 LYS A 81 2.523 6.666 8.016 1.00 0.00 H new ATOM 0 HB3 LYS A 81 2.854 5.178 7.150 1.00 0.00 H new ATOM 0 HG2 LYS A 81 4.367 7.653 6.364 1.00 0.00 H new ATOM 0 HG3 LYS A 81 4.802 6.848 7.858 1.00 0.00 H new ATOM 0 HD2 LYS A 81 4.515 5.273 5.286 1.00 0.00 H new ATOM 0 HD3 LYS A 81 5.996 6.141 5.639 1.00 0.00 H new ATOM 0 HE2 LYS A 81 6.509 4.800 7.496 1.00 0.00 H new ATOM 0 HE3 LYS A 81 4.840 4.334 7.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 5.189 2.519 6.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 5.609 3.444 5.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 6.806 2.971 6.310 1.00 0.00 H new ATOM 456 N LEU A 82 -0.239 6.192 5.079 1.00 0.00 N ATOM 457 CA LEU A 82 -1.448 5.394 4.911 1.00 0.00 C ATOM 458 C LEU A 82 -1.973 5.495 3.482 1.00 0.00 C ATOM 459 O LEU A 82 -1.496 6.310 2.692 1.00 0.00 O ATOM 460 CB LEU A 82 -2.526 5.851 5.896 1.00 0.00 C ATOM 461 CG LEU A 82 -2.464 5.232 7.293 1.00 0.00 C ATOM 462 CD1 LEU A 82 -3.137 6.140 8.309 1.00 0.00 C ATOM 463 CD2 LEU A 82 -3.111 3.854 7.294 1.00 0.00 C ATOM 0 H LEU A 82 -0.235 7.068 4.556 1.00 0.00 H new ATOM 0 HA LEU A 82 -1.197 4.353 5.114 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -2.462 6.934 5.997 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -3.502 5.628 5.465 1.00 0.00 H new ATOM 0 HG LEU A 82 -1.417 5.120 7.575 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -3.083 5.683 9.297 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -2.630 7.105 8.327 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -4.181 6.284 8.032 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -3.058 3.428 8.296 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -4.155 3.942 6.992 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -2.584 3.204 6.595 1.00 0.00 H new ATOM 475 N TRP A 83 -2.958 4.665 3.159 1.00 0.00 N ATOM 476 CA TRP A 83 -3.549 4.663 1.826 1.00 0.00 C ATOM 477 C TRP A 83 -4.951 4.065 1.853 1.00 0.00 C ATOM 478 O TRP A 83 -5.121 2.870 2.095 1.00 0.00 O ATOM 479 CB TRP A 83 -2.665 3.878 0.855 1.00 0.00 C ATOM 480 CG TRP A 83 -2.647 2.404 1.126 1.00 0.00 C ATOM 481 CD1 TRP A 83 -1.855 1.746 2.022 1.00 0.00 C ATOM 482 CD2 TRP A 83 -3.457 1.407 0.494 1.00 0.00 C ATOM 483 NE1 TRP A 83 -2.124 0.399 1.986 1.00 0.00 N ATOM 484 CE2 TRP A 83 -3.103 0.165 1.057 1.00 0.00 C ATOM 485 CE3 TRP A 83 -4.447 1.442 -0.491 1.00 0.00 C ATOM 486 CZ2 TRP A 83 -3.705 -1.028 0.665 1.00 0.00 C ATOM 487 CZ3 TRP A 83 -5.043 0.257 -0.879 1.00 0.00 C ATOM 488 CH2 TRP A 83 -4.671 -0.964 -0.301 1.00 0.00 C ATOM 0 H TRP A 83 -3.364 3.985 3.802 1.00 0.00 H new ATOM 0 HA TRP A 83 -3.622 5.696 1.486 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -3.015 4.049 -0.163 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.647 4.263 0.910 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -1.125 2.215 2.665 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -1.668 -0.312 2.558 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -4.741 2.378 -0.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -3.419 -1.970 1.108 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -5.809 0.272 -1.641 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -5.157 -1.873 -0.625 1.00 0.00 H new ATOM 499 N ALA A 84 -5.952 4.902 1.603 1.00 0.00 N ATOM 500 CA ALA A 84 -7.339 4.454 1.597 1.00 0.00 C ATOM 501 C ALA A 84 -7.711 3.837 0.253 1.00 0.00 C ATOM 502 O ALA A 84 -7.342 4.354 -0.802 1.00 0.00 O ATOM 503 CB ALA A 84 -8.269 5.614 1.923 1.00 0.00 C ATOM 0 H ALA A 84 -5.828 5.894 1.402 1.00 0.00 H new ATOM 0 HA ALA A 84 -7.451 3.686 2.363 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -9.302 5.266 1.915 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -8.027 6.008 2.910 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -8.146 6.400 1.178 1.00 0.00 H new ATOM 509 N CYS A 85 -8.442 2.729 0.299 1.00 0.00 N ATOM 510 CA CYS A 85 -8.863 2.040 -0.915 1.00 0.00 C ATOM 511 C CYS A 85 -10.015 2.780 -1.590 1.00 0.00 C ATOM 512 O CYS A 85 -10.792 3.470 -0.932 1.00 0.00 O ATOM 513 CB CYS A 85 -9.285 0.605 -0.592 1.00 0.00 C ATOM 514 SG CYS A 85 -9.217 -0.529 -2.016 1.00 0.00 S ATOM 0 H CYS A 85 -8.755 2.289 1.164 1.00 0.00 H new ATOM 0 HA CYS A 85 -8.017 2.018 -1.601 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -8.642 0.218 0.198 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -10.301 0.616 -0.199 1.00 0.00 H new ATOM 0 HG CYS A 85 -9.783 -1.656 -1.701 1.00 0.00 H new ATOM 519 N ASN A 86 -10.116 2.631 -2.906 1.00 0.00 N ATOM 520 CA ASN A 86 -11.171 3.286 -3.671 1.00 0.00 C ATOM 521 C ASN A 86 -12.391 2.378 -3.802 1.00 0.00 C ATOM 522 O ASN A 86 -13.477 2.828 -4.167 1.00 0.00 O ATOM 523 CB ASN A 86 -10.659 3.674 -5.059 1.00 0.00 C ATOM 524 CG ASN A 86 -10.801 2.547 -6.064 1.00 0.00 C ATOM 525 OD1 ASN A 86 -10.100 1.538 -5.985 1.00 0.00 O ATOM 526 ND2 ASN A 86 -11.712 2.715 -7.016 1.00 0.00 N ATOM 0 H ASN A 86 -9.480 2.062 -3.466 1.00 0.00 H new ATOM 0 HA ASN A 86 -11.467 4.188 -3.136 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -11.208 4.546 -5.415 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -9.611 3.964 -4.988 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -11.853 1.991 -7.720 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -12.271 3.568 -7.043 1.00 0.00 H new ATOM 533 N PHE A 87 -12.203 1.097 -3.502 1.00 0.00 N ATOM 534 CA PHE A 87 -13.287 0.126 -3.586 1.00 0.00 C ATOM 535 C PHE A 87 -13.814 -0.224 -2.197 1.00 0.00 C ATOM 536 O PHE A 87 -14.891 0.220 -1.799 1.00 0.00 O ATOM 537 CB PHE A 87 -12.810 -1.142 -4.297 1.00 0.00 C ATOM 538 CG PHE A 87 -12.524 -0.939 -5.758 1.00 0.00 C ATOM 539 CD1 PHE A 87 -13.537 -0.575 -6.631 1.00 0.00 C ATOM 540 CD2 PHE A 87 -11.244 -1.112 -6.258 1.00 0.00 C ATOM 541 CE1 PHE A 87 -13.277 -0.388 -7.975 1.00 0.00 C ATOM 542 CE2 PHE A 87 -10.978 -0.927 -7.601 1.00 0.00 C ATOM 543 CZ PHE A 87 -11.996 -0.563 -8.461 1.00 0.00 C ATOM 0 H PHE A 87 -11.310 0.708 -3.199 1.00 0.00 H new ATOM 0 HA PHE A 87 -14.098 0.574 -4.160 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -11.908 -1.507 -3.806 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -13.568 -1.917 -4.188 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -14.540 -0.436 -6.257 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -10.444 -1.395 -5.590 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -14.075 -0.105 -8.645 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -9.976 -1.067 -7.978 1.00 0.00 H new ATOM 0 HZ PHE A 87 -11.791 -0.416 -9.511 1.00 0.00 H new ATOM 553 N CYS A 88 -13.046 -1.024 -1.464 1.00 0.00 N ATOM 554 CA CYS A 88 -13.433 -1.435 -0.121 1.00 0.00 C ATOM 555 C CYS A 88 -13.397 -0.252 0.842 1.00 0.00 C ATOM 556 O CYS A 88 -14.021 -0.283 1.904 1.00 0.00 O ATOM 557 CB CYS A 88 -12.508 -2.545 0.382 1.00 0.00 C ATOM 558 SG CYS A 88 -10.867 -1.960 0.914 1.00 0.00 S ATOM 0 H CYS A 88 -12.152 -1.400 -1.779 1.00 0.00 H new ATOM 0 HA CYS A 88 -14.454 -1.814 -0.164 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -12.989 -3.054 1.217 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -12.380 -3.283 -0.410 1.00 0.00 H new ATOM 0 HG CYS A 88 -9.948 -2.728 0.409 1.00 0.00 H new ATOM 563 N TYR A 89 -12.664 0.789 0.464 1.00 0.00 N ATOM 564 CA TYR A 89 -12.544 1.981 1.295 1.00 0.00 C ATOM 565 C TYR A 89 -12.036 1.626 2.688 1.00 0.00 C ATOM 566 O TYR A 89 -12.612 2.040 3.694 1.00 0.00 O ATOM 567 CB TYR A 89 -13.894 2.694 1.398 1.00 0.00 C ATOM 568 CG TYR A 89 -14.121 3.722 0.313 1.00 0.00 C ATOM 569 CD1 TYR A 89 -13.369 4.889 0.267 1.00 0.00 C ATOM 570 CD2 TYR A 89 -15.087 3.527 -0.666 1.00 0.00 C ATOM 571 CE1 TYR A 89 -13.573 5.832 -0.722 1.00 0.00 C ATOM 572 CE2 TYR A 89 -15.297 4.463 -1.660 1.00 0.00 C ATOM 573 CZ TYR A 89 -14.538 5.614 -1.684 1.00 0.00 C ATOM 574 OH TYR A 89 -14.744 6.550 -2.671 1.00 0.00 O ATOM 0 H TYR A 89 -12.144 0.832 -0.412 1.00 0.00 H new ATOM 0 HA TYR A 89 -11.822 2.649 0.825 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -14.691 1.952 1.356 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -13.964 3.183 2.370 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -12.612 5.062 1.017 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -15.685 2.628 -0.650 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -12.980 6.735 -0.742 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -16.051 4.294 -2.414 1.00 0.00 H new ATOM 0 HH TYR A 89 -15.458 6.244 -3.269 1.00 0.00 H new ATOM 584 N GLN A 90 -10.953 0.857 2.738 1.00 0.00 N ATOM 585 CA GLN A 90 -10.367 0.446 4.008 1.00 0.00 C ATOM 586 C GLN A 90 -8.973 1.041 4.182 1.00 0.00 C ATOM 587 O GLN A 90 -8.164 1.033 3.255 1.00 0.00 O ATOM 588 CB GLN A 90 -10.296 -1.080 4.091 1.00 0.00 C ATOM 589 CG GLN A 90 -9.577 -1.590 5.329 1.00 0.00 C ATOM 590 CD GLN A 90 -10.299 -1.231 6.613 1.00 0.00 C ATOM 591 OE1 GLN A 90 -9.806 -0.438 7.416 1.00 0.00 O ATOM 592 NE2 GLN A 90 -11.475 -1.816 6.814 1.00 0.00 N ATOM 0 H GLN A 90 -10.464 0.506 1.914 1.00 0.00 H new ATOM 0 HA GLN A 90 -11.004 0.818 4.810 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -11.308 -1.484 4.077 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -9.789 -1.460 3.204 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -9.475 -2.673 5.265 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -8.569 -1.176 5.356 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -11.846 -2.467 6.122 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -12.007 -1.614 7.661 1.00 0.00 H new ATOM 601 N ARG A 91 -8.701 1.557 5.376 1.00 0.00 N ATOM 602 CA ARG A 91 -7.406 2.158 5.672 1.00 0.00 C ATOM 603 C ARG A 91 -6.387 1.091 6.062 1.00 0.00 C ATOM 604 O ARG A 91 -6.558 0.391 7.059 1.00 0.00 O ATOM 605 CB ARG A 91 -7.541 3.185 6.797 1.00 0.00 C ATOM 606 CG ARG A 91 -8.309 4.433 6.394 1.00 0.00 C ATOM 607 CD ARG A 91 -8.286 5.482 7.495 1.00 0.00 C ATOM 608 NE ARG A 91 -9.031 5.052 8.675 1.00 0.00 N ATOM 609 CZ ARG A 91 -9.516 5.891 9.584 1.00 0.00 C ATOM 610 NH1 ARG A 91 -9.336 7.197 9.448 1.00 0.00 N ATOM 611 NH2 ARG A 91 -10.184 5.423 10.631 1.00 0.00 N ATOM 0 H ARG A 91 -9.360 1.571 6.154 1.00 0.00 H new ATOM 0 HA ARG A 91 -7.053 2.661 4.771 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -8.042 2.718 7.645 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -6.546 3.474 7.135 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -7.877 4.850 5.484 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -9.341 4.168 6.164 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -7.254 5.692 7.775 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -8.710 6.413 7.118 1.00 0.00 H new ATOM 0 HE ARG A 91 -9.188 4.053 8.809 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -8.824 7.560 8.644 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -9.709 7.839 10.147 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -10.325 4.419 10.738 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -10.556 6.068 11.328 1.00 0.00 H new ATOM 625 N ASN A 92 -5.328 0.972 5.268 1.00 0.00 N ATOM 626 CA ASN A 92 -4.283 -0.010 5.529 1.00 0.00 C ATOM 627 C ASN A 92 -2.945 0.675 5.789 1.00 0.00 C ATOM 628 O ASN A 92 -2.605 1.661 5.135 1.00 0.00 O ATOM 629 CB ASN A 92 -4.154 -0.975 4.349 1.00 0.00 C ATOM 630 CG ASN A 92 -5.491 -1.548 3.922 1.00 0.00 C ATOM 631 OD1 ASN A 92 -5.942 -2.563 4.453 1.00 0.00 O ATOM 632 ND2 ASN A 92 -6.132 -0.899 2.956 1.00 0.00 N ATOM 0 H ASN A 92 -5.171 1.544 4.438 1.00 0.00 H new ATOM 0 HA ASN A 92 -4.562 -0.572 6.420 1.00 0.00 H new ATOM 0 HB2 ASN A 92 -3.699 -0.455 3.506 1.00 0.00 H new ATOM 0 HB3 ASN A 92 -3.483 -1.790 4.621 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -7.036 -1.238 2.626 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -5.721 -0.061 2.544 1.00 0.00 H new ATOM 639 N GLN A 93 -2.191 0.146 6.747 1.00 0.00 N ATOM 640 CA GLN A 93 -0.891 0.707 7.093 1.00 0.00 C ATOM 641 C GLN A 93 0.182 0.238 6.116 1.00 0.00 C ATOM 642 O GLN A 93 0.072 -0.837 5.526 1.00 0.00 O ATOM 643 CB GLN A 93 -0.505 0.314 8.520 1.00 0.00 C ATOM 644 CG GLN A 93 -1.389 0.942 9.585 1.00 0.00 C ATOM 645 CD GLN A 93 -1.519 0.076 10.822 1.00 0.00 C ATOM 646 OE1 GLN A 93 -0.758 -0.873 11.012 1.00 0.00 O ATOM 647 NE2 GLN A 93 -2.487 0.398 11.672 1.00 0.00 N ATOM 0 H GLN A 93 -2.458 -0.670 7.297 1.00 0.00 H new ATOM 0 HA GLN A 93 -0.964 1.793 7.030 1.00 0.00 H new ATOM 0 HB2 GLN A 93 -0.552 -0.771 8.614 1.00 0.00 H new ATOM 0 HB3 GLN A 93 0.530 0.605 8.701 1.00 0.00 H new ATOM 0 HG2 GLN A 93 -0.978 1.912 9.867 1.00 0.00 H new ATOM 0 HG3 GLN A 93 -2.380 1.124 9.168 1.00 0.00 H new ATOM 0 HE21 GLN A 93 -3.095 1.193 11.475 1.00 0.00 H new ATOM 0 HE22 GLN A 93 -2.622 -0.150 12.522 1.00 0.00 H new ATOM 656 N PHE A 94 1.220 1.051 5.949 1.00 0.00 N ATOM 657 CA PHE A 94 2.312 0.719 5.042 1.00 0.00 C ATOM 658 C PHE A 94 3.206 -0.363 5.639 1.00 0.00 C ATOM 659 O PHE A 94 3.400 -0.444 6.853 1.00 0.00 O ATOM 660 CB PHE A 94 3.142 1.967 4.731 1.00 0.00 C ATOM 661 CG PHE A 94 2.644 2.737 3.541 1.00 0.00 C ATOM 662 CD1 PHE A 94 1.509 3.525 3.635 1.00 0.00 C ATOM 663 CD2 PHE A 94 3.313 2.673 2.329 1.00 0.00 C ATOM 664 CE1 PHE A 94 1.048 4.234 2.541 1.00 0.00 C ATOM 665 CE2 PHE A 94 2.858 3.380 1.232 1.00 0.00 C ATOM 666 CZ PHE A 94 1.724 4.162 1.339 1.00 0.00 C ATOM 0 H PHE A 94 1.328 1.944 6.430 1.00 0.00 H new ATOM 0 HA PHE A 94 1.879 0.338 4.117 1.00 0.00 H new ATOM 0 HB2 PHE A 94 3.141 2.621 5.603 1.00 0.00 H new ATOM 0 HB3 PHE A 94 4.176 1.671 4.555 1.00 0.00 H new ATOM 0 HD1 PHE A 94 0.978 3.586 4.573 1.00 0.00 H new ATOM 0 HD2 PHE A 94 4.200 2.064 2.241 1.00 0.00 H new ATOM 0 HE1 PHE A 94 0.160 4.843 2.626 1.00 0.00 H new ATOM 0 HE2 PHE A 94 3.388 3.321 0.293 1.00 0.00 H new ATOM 0 HZ PHE A 94 1.367 4.716 0.484 1.00 0.00 H new ATOM 676 N PRO A 95 3.764 -1.217 4.768 1.00 0.00 N ATOM 677 CA PRO A 95 4.646 -2.311 5.186 1.00 0.00 C ATOM 678 C PRO A 95 5.989 -1.807 5.702 1.00 0.00 C ATOM 679 O PRO A 95 6.416 -0.691 5.407 1.00 0.00 O ATOM 680 CB PRO A 95 4.837 -3.122 3.902 1.00 0.00 C ATOM 681 CG PRO A 95 4.611 -2.146 2.799 1.00 0.00 C ATOM 682 CD PRO A 95 3.577 -1.180 3.308 1.00 0.00 C ATOM 0 HA PRO A 95 4.222 -2.885 6.010 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.837 -3.552 3.851 1.00 0.00 H new ATOM 0 HB3 PRO A 95 4.131 -3.950 3.848 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.535 -1.629 2.540 1.00 0.00 H new ATOM 0 HG3 PRO A 95 4.264 -2.650 1.897 1.00 0.00 H new ATOM 0 HD2 PRO A 95 3.732 -0.178 2.908 1.00 0.00 H new ATOM 0 HD3 PRO A 95 2.569 -1.484 3.024 1.00 0.00 H new ATOM 690 N PRO A 96 6.673 -2.648 6.492 1.00 0.00 N ATOM 691 CA PRO A 96 7.979 -2.309 7.066 1.00 0.00 C ATOM 692 C PRO A 96 9.078 -2.251 6.010 1.00 0.00 C ATOM 693 O PRO A 96 10.028 -1.477 6.131 1.00 0.00 O ATOM 694 CB PRO A 96 8.242 -3.453 8.048 1.00 0.00 C ATOM 695 CG PRO A 96 7.448 -4.597 7.520 1.00 0.00 C ATOM 696 CD PRO A 96 6.225 -3.994 6.885 1.00 0.00 C ATOM 0 HA PRO A 96 7.977 -1.323 7.530 1.00 0.00 H new ATOM 0 HB2 PRO A 96 9.303 -3.697 8.096 1.00 0.00 H new ATOM 0 HB3 PRO A 96 7.930 -3.187 9.058 1.00 0.00 H new ATOM 0 HG2 PRO A 96 8.024 -5.169 6.792 1.00 0.00 H new ATOM 0 HG3 PRO A 96 7.174 -5.284 8.320 1.00 0.00 H new ATOM 0 HD2 PRO A 96 5.892 -4.574 6.024 1.00 0.00 H new ATOM 0 HD3 PRO A 96 5.389 -3.951 7.583 1.00 0.00 H new ATOM 704 N SER A 97 8.943 -3.073 4.975 1.00 0.00 N ATOM 705 CA SER A 97 9.927 -3.117 3.899 1.00 0.00 C ATOM 706 C SER A 97 9.348 -2.541 2.610 1.00 0.00 C ATOM 707 O SER A 97 9.288 -3.222 1.586 1.00 0.00 O ATOM 708 CB SER A 97 10.394 -4.555 3.665 1.00 0.00 C ATOM 709 OG SER A 97 11.085 -5.057 4.795 1.00 0.00 O ATOM 0 H SER A 97 8.162 -3.718 4.858 1.00 0.00 H new ATOM 0 HA SER A 97 10.782 -2.509 4.196 1.00 0.00 H new ATOM 0 HB2 SER A 97 9.534 -5.189 3.449 1.00 0.00 H new ATOM 0 HB3 SER A 97 11.044 -4.592 2.791 1.00 0.00 H new ATOM 0 HG SER A 97 11.371 -5.978 4.621 1.00 0.00 H new