USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 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 Single : A 725 LYS NZ :NH3+ 158:sc= 0.118 (180deg=-0.272) USER MOD Single : A 729 LYS NZ :NH3+ -174:sc= 2.32 (180deg=2.17) USER MOD Single : A 738 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 741 THR OG1 : rot 180:sc= 0 USER MOD Single : A 743 ASN : amide:sc= 0.341 K(o=0.34,f=-0.38) USER MOD Single : A 744 ASN : amide:sc= -1.37 K(o=-1.4,f=-3.4!) USER MOD Single : A 748 LYS NZ :NH3+ -167:sc=-0.000868 (180deg=-0.0907) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 723 10.988 -5.952 -5.786 1.00 31.44 N ATOM 132 CA ASP A 723 12.382 -5.869 -5.343 1.00 54.30 C ATOM 133 C ASP A 723 12.959 -7.237 -5.027 1.00 54.33 C ATOM 134 O ASP A 723 14.087 -7.338 -4.589 1.00 70.32 O ATOM 135 CB ASP A 723 12.518 -4.956 -4.111 1.00 1.41 C ATOM 136 CG ASP A 723 12.340 -3.494 -4.430 1.00 41.11 C ATOM 137 OD1 ASP A 723 13.311 -2.855 -4.875 1.00 62.03 O ATOM 138 OD2 ASP A 723 11.232 -2.962 -4.224 1.00 63.35 O ATOM 0 HA ASP A 723 12.948 -5.441 -6.171 1.00 54.30 H new ATOM 0 HB2 ASP A 723 11.779 -5.251 -3.366 1.00 1.41 H new ATOM 0 HB3 ASP A 723 13.500 -5.106 -3.663 1.00 1.41 H new ATOM 143 N ARG A 724 12.171 -8.280 -5.236 1.00 53.53 N ATOM 144 CA ARG A 724 12.561 -9.638 -4.836 1.00 51.12 C ATOM 145 C ARG A 724 13.854 -10.105 -5.479 1.00 35.32 C ATOM 146 O ARG A 724 14.714 -10.612 -4.808 1.00 24.33 O ATOM 147 CB ARG A 724 11.424 -10.673 -5.056 1.00 2.03 C ATOM 148 CG ARG A 724 11.041 -10.903 -6.502 1.00 73.12 C ATOM 149 CD ARG A 724 10.049 -12.032 -6.631 1.00 51.23 C ATOM 150 NE ARG A 724 9.629 -12.246 -8.022 1.00 5.22 N ATOM 151 CZ ARG A 724 9.681 -13.425 -8.654 1.00 30.05 C ATOM 152 NH1 ARG A 724 10.238 -14.481 -8.066 1.00 35.12 N ATOM 153 NH2 ARG A 724 9.206 -13.542 -9.882 1.00 2.12 N ATOM 0 H ARG A 724 11.255 -8.220 -5.680 1.00 53.53 H new ATOM 0 HA ARG A 724 12.747 -9.575 -3.764 1.00 51.12 H new ATOM 0 HB2 ARG A 724 11.730 -11.624 -4.621 1.00 2.03 H new ATOM 0 HB3 ARG A 724 10.541 -10.342 -4.510 1.00 2.03 H new ATOM 0 HG2 ARG A 724 10.613 -9.990 -6.917 1.00 73.12 H new ATOM 0 HG3 ARG A 724 11.933 -11.131 -7.085 1.00 73.12 H new ATOM 0 HD2 ARG A 724 10.492 -12.949 -6.242 1.00 51.23 H new ATOM 0 HD3 ARG A 724 9.174 -11.816 -6.018 1.00 51.23 H new ATOM 0 HE ARG A 724 9.274 -11.443 -8.541 1.00 5.22 H new ATOM 0 HH11 ARG A 724 10.629 -14.395 -7.128 1.00 35.12 H new ATOM 0 HH12 ARG A 724 10.274 -15.376 -8.554 1.00 35.12 H new ATOM 0 HH21 ARG A 724 8.799 -12.733 -10.350 1.00 2.12 H new ATOM 0 HH22 ARG A 724 9.247 -14.442 -10.361 1.00 2.12 H new ATOM 167 N LYS A 725 13.993 -9.903 -6.761 1.00 51.32 N ATOM 168 CA LYS A 725 15.149 -10.416 -7.467 1.00 52.10 C ATOM 169 C LYS A 725 16.428 -9.695 -7.064 1.00 71.31 C ATOM 170 O LYS A 725 17.519 -10.294 -7.046 1.00 70.41 O ATOM 171 CB LYS A 725 14.940 -10.357 -8.971 1.00 1.40 C ATOM 172 CG LYS A 725 13.780 -11.233 -9.502 1.00 62.12 C ATOM 173 CD LYS A 725 14.039 -12.744 -9.314 1.00 21.45 C ATOM 174 CE LYS A 725 13.755 -13.201 -7.885 1.00 2.24 C ATOM 175 NZ LYS A 725 13.960 -14.650 -7.716 1.00 0.13 N ATOM 0 H LYS A 725 13.328 -9.391 -7.341 1.00 51.32 H new ATOM 0 HA LYS A 725 15.264 -11.461 -7.180 1.00 52.10 H new ATOM 0 HB2 LYS A 725 14.755 -9.322 -9.257 1.00 1.40 H new ATOM 0 HB3 LYS A 725 15.863 -10.664 -9.464 1.00 1.40 H new ATOM 0 HG2 LYS A 725 12.859 -10.960 -8.987 1.00 62.12 H new ATOM 0 HG3 LYS A 725 13.628 -11.024 -10.561 1.00 62.12 H new ATOM 0 HD2 LYS A 725 13.413 -13.308 -10.006 1.00 21.45 H new ATOM 0 HD3 LYS A 725 15.075 -12.968 -9.567 1.00 21.45 H new ATOM 0 HE2 LYS A 725 14.404 -12.661 -7.196 1.00 2.24 H new ATOM 0 HE3 LYS A 725 12.728 -12.947 -7.621 1.00 2.24 H new ATOM 0 HZ1 LYS A 725 14.126 -14.862 -6.711 1.00 0.13 H new ATOM 0 HZ2 LYS A 725 13.115 -15.161 -8.043 1.00 0.13 H new ATOM 0 HZ3 LYS A 725 14.784 -14.951 -8.274 1.00 0.13 H new ATOM 189 N GLU A 726 16.309 -8.440 -6.733 1.00 51.35 N ATOM 190 CA GLU A 726 17.452 -7.667 -6.328 1.00 5.22 C ATOM 191 C GLU A 726 17.568 -7.608 -4.827 1.00 51.41 C ATOM 192 O GLU A 726 18.391 -8.290 -4.224 1.00 71.51 O ATOM 193 CB GLU A 726 17.362 -6.243 -6.864 1.00 53.31 C ATOM 194 CG GLU A 726 17.184 -6.143 -8.336 1.00 24.24 C ATOM 195 CD GLU A 726 18.278 -6.840 -9.104 1.00 53.34 C ATOM 196 OE1 GLU A 726 19.425 -6.338 -9.109 1.00 43.24 O ATOM 197 OE2 GLU A 726 18.006 -7.887 -9.713 1.00 50.55 O ATOM 0 H GLU A 726 15.427 -7.927 -6.735 1.00 51.35 H new ATOM 0 HA GLU A 726 18.332 -8.161 -6.739 1.00 5.22 H new ATOM 0 HB2 GLU A 726 16.529 -5.738 -6.376 1.00 53.31 H new ATOM 0 HB3 GLU A 726 18.268 -5.706 -6.584 1.00 53.31 H new ATOM 0 HG2 GLU A 726 16.221 -6.574 -8.611 1.00 24.24 H new ATOM 0 HG3 GLU A 726 17.157 -5.092 -8.624 1.00 24.24 H new ATOM 204 N PHE A 727 16.734 -6.817 -4.243 1.00 40.43 N ATOM 205 CA PHE A 727 16.842 -6.463 -2.866 1.00 51.22 C ATOM 206 C PHE A 727 16.337 -7.555 -1.926 1.00 70.52 C ATOM 207 O PHE A 727 17.026 -7.935 -0.987 1.00 55.31 O ATOM 208 CB PHE A 727 16.121 -5.156 -2.614 1.00 24.11 C ATOM 209 CG PHE A 727 16.098 -4.751 -1.169 1.00 21.42 C ATOM 210 CD1 PHE A 727 17.275 -4.624 -0.452 1.00 73.03 C ATOM 211 CD2 PHE A 727 14.903 -4.514 -0.527 1.00 55.42 C ATOM 212 CE1 PHE A 727 17.255 -4.264 0.875 1.00 62.44 C ATOM 213 CE2 PHE A 727 14.876 -4.154 0.799 1.00 42.13 C ATOM 214 CZ PHE A 727 16.052 -4.028 1.501 1.00 0.31 C ATOM 0 H PHE A 727 15.940 -6.388 -4.719 1.00 40.43 H new ATOM 0 HA PHE A 727 17.903 -6.343 -2.645 1.00 51.22 H new ATOM 0 HB2 PHE A 727 16.600 -4.368 -3.196 1.00 24.11 H new ATOM 0 HB3 PHE A 727 15.096 -5.241 -2.975 1.00 24.11 H new ATOM 0 HD1 PHE A 727 18.220 -4.810 -0.940 1.00 73.03 H new ATOM 0 HD2 PHE A 727 13.976 -4.612 -1.072 1.00 55.42 H new ATOM 0 HE1 PHE A 727 18.180 -4.167 1.424 1.00 62.44 H new ATOM 0 HE2 PHE A 727 13.932 -3.970 1.290 1.00 42.13 H new ATOM 0 HZ PHE A 727 16.032 -3.744 2.543 1.00 0.31 H new ATOM 224 N ALA A 728 15.148 -8.052 -2.176 1.00 65.12 N ATOM 225 CA ALA A 728 14.544 -9.042 -1.284 1.00 35.53 C ATOM 226 C ALA A 728 15.353 -10.312 -1.252 1.00 25.35 C ATOM 227 O ALA A 728 15.427 -10.976 -0.241 1.00 0.03 O ATOM 228 CB ALA A 728 13.119 -9.330 -1.667 1.00 42.12 C ATOM 0 H ALA A 728 14.575 -7.796 -2.980 1.00 65.12 H new ATOM 0 HA ALA A 728 14.541 -8.616 -0.281 1.00 35.53 H new ATOM 0 HB1 ALA A 728 12.701 -10.069 -0.984 1.00 42.12 H new ATOM 0 HB2 ALA A 728 12.534 -8.412 -1.610 1.00 42.12 H new ATOM 0 HB3 ALA A 728 13.087 -9.718 -2.685 1.00 42.12 H new ATOM 234 N LYS A 729 15.977 -10.632 -2.369 1.00 3.35 N ATOM 235 CA LYS A 729 16.810 -11.811 -2.467 1.00 63.43 C ATOM 236 C LYS A 729 17.979 -11.727 -1.477 1.00 32.24 C ATOM 237 O LYS A 729 18.527 -12.748 -1.053 1.00 61.52 O ATOM 238 CB LYS A 729 17.330 -11.988 -3.910 1.00 60.30 C ATOM 239 CG LYS A 729 18.009 -13.342 -4.212 1.00 33.11 C ATOM 240 CD LYS A 729 16.986 -14.462 -4.538 1.00 52.14 C ATOM 241 CE LYS A 729 16.174 -14.874 -3.326 1.00 62.41 C ATOM 242 NZ LYS A 729 15.253 -15.998 -3.618 1.00 1.30 N ATOM 0 H LYS A 729 15.921 -10.085 -3.228 1.00 3.35 H new ATOM 0 HA LYS A 729 16.207 -12.682 -2.211 1.00 63.43 H new ATOM 0 HB2 LYS A 729 16.494 -11.860 -4.597 1.00 60.30 H new ATOM 0 HB3 LYS A 729 18.041 -11.190 -4.121 1.00 60.30 H new ATOM 0 HG2 LYS A 729 18.692 -13.222 -5.053 1.00 33.11 H new ATOM 0 HG3 LYS A 729 18.610 -13.642 -3.354 1.00 33.11 H new ATOM 0 HD2 LYS A 729 16.313 -14.118 -5.323 1.00 52.14 H new ATOM 0 HD3 LYS A 729 17.515 -15.331 -4.930 1.00 52.14 H new ATOM 0 HE2 LYS A 729 16.849 -15.161 -2.520 1.00 62.41 H new ATOM 0 HE3 LYS A 729 15.599 -14.019 -2.970 1.00 62.41 H new ATOM 0 HZ1 LYS A 729 14.649 -16.176 -2.790 1.00 1.30 H new ATOM 0 HZ2 LYS A 729 14.657 -15.755 -4.435 1.00 1.30 H new ATOM 0 HZ3 LYS A 729 15.805 -16.852 -3.834 1.00 1.30 H new ATOM 256 N PHE A 730 18.341 -10.512 -1.109 1.00 52.31 N ATOM 257 CA PHE A 730 19.368 -10.289 -0.131 1.00 61.04 C ATOM 258 C PHE A 730 18.863 -10.622 1.235 1.00 64.41 C ATOM 259 O PHE A 730 19.409 -11.489 1.916 1.00 74.34 O ATOM 260 CB PHE A 730 19.819 -8.844 -0.160 1.00 35.24 C ATOM 261 CG PHE A 730 20.567 -8.463 -1.391 1.00 21.12 C ATOM 262 CD1 PHE A 730 21.439 -9.351 -1.984 1.00 2.52 C ATOM 263 CD2 PHE A 730 20.402 -7.213 -1.955 1.00 1.30 C ATOM 264 CE1 PHE A 730 22.137 -9.002 -3.120 1.00 42.20 C ATOM 265 CE2 PHE A 730 21.095 -6.855 -3.091 1.00 5.21 C ATOM 266 CZ PHE A 730 21.963 -7.750 -3.675 1.00 64.12 C ATOM 0 H PHE A 730 17.927 -9.659 -1.484 1.00 52.31 H new ATOM 0 HA PHE A 730 20.214 -10.934 -0.370 1.00 61.04 H new ATOM 0 HB2 PHE A 730 18.945 -8.200 -0.066 1.00 35.24 H new ATOM 0 HB3 PHE A 730 20.450 -8.654 0.708 1.00 35.24 H new ATOM 0 HD1 PHE A 730 21.577 -10.332 -1.553 1.00 2.52 H new ATOM 0 HD2 PHE A 730 19.722 -6.508 -1.500 1.00 1.30 H new ATOM 0 HE1 PHE A 730 22.818 -9.706 -3.575 1.00 42.20 H new ATOM 0 HE2 PHE A 730 20.958 -5.874 -3.522 1.00 5.21 H new ATOM 0 HZ PHE A 730 22.507 -7.473 -4.566 1.00 64.12 H new ATOM 276 N GLU A 731 17.792 -9.945 1.634 1.00 55.45 N ATOM 277 CA GLU A 731 17.216 -10.119 2.952 1.00 65.02 C ATOM 278 C GLU A 731 16.760 -11.556 3.169 1.00 13.03 C ATOM 279 O GLU A 731 16.763 -12.040 4.285 1.00 43.44 O ATOM 280 CB GLU A 731 16.046 -9.141 3.176 1.00 44.11 C ATOM 281 CG GLU A 731 14.862 -9.372 2.258 1.00 14.52 C ATOM 282 CD GLU A 731 13.684 -8.465 2.555 1.00 42.13 C ATOM 283 OE1 GLU A 731 12.833 -8.840 3.406 1.00 52.32 O ATOM 284 OE2 GLU A 731 13.590 -7.386 1.949 1.00 4.13 O ATOM 0 H GLU A 731 17.304 -9.264 1.052 1.00 55.45 H new ATOM 0 HA GLU A 731 17.993 -9.897 3.683 1.00 65.02 H new ATOM 0 HB2 GLU A 731 15.711 -9.222 4.210 1.00 44.11 H new ATOM 0 HB3 GLU A 731 16.407 -8.122 3.037 1.00 44.11 H new ATOM 0 HG2 GLU A 731 15.177 -9.220 1.226 1.00 14.52 H new ATOM 0 HG3 GLU A 731 14.542 -10.410 2.344 1.00 14.52 H new ATOM 291 N GLU A 732 16.390 -12.237 2.074 1.00 54.21 N ATOM 292 CA GLU A 732 15.889 -13.617 2.144 1.00 70.54 C ATOM 293 C GLU A 732 16.864 -14.555 2.833 1.00 71.01 C ATOM 294 O GLU A 732 16.451 -15.479 3.506 1.00 64.41 O ATOM 295 CB GLU A 732 15.507 -14.156 0.761 1.00 42.22 C ATOM 296 CG GLU A 732 14.124 -13.731 0.295 1.00 0.32 C ATOM 297 CD GLU A 732 13.770 -14.279 -1.070 1.00 14.44 C ATOM 298 OE1 GLU A 732 13.962 -15.497 -1.296 1.00 41.12 O ATOM 299 OE2 GLU A 732 13.308 -13.495 -1.933 1.00 23.41 O ATOM 0 H GLU A 732 16.429 -11.854 1.129 1.00 54.21 H new ATOM 0 HA GLU A 732 14.987 -13.579 2.754 1.00 70.54 H new ATOM 0 HB2 GLU A 732 16.245 -13.818 0.033 1.00 42.22 H new ATOM 0 HB3 GLU A 732 15.555 -15.245 0.780 1.00 42.22 H new ATOM 0 HG2 GLU A 732 13.382 -14.067 1.020 1.00 0.32 H new ATOM 0 HG3 GLU A 732 14.073 -12.643 0.269 1.00 0.32 H new ATOM 306 N GLU A 733 18.149 -14.308 2.674 1.00 21.44 N ATOM 307 CA GLU A 733 19.154 -15.153 3.296 1.00 72.43 C ATOM 308 C GLU A 733 19.040 -15.091 4.814 1.00 30.40 C ATOM 309 O GLU A 733 18.933 -16.109 5.477 1.00 3.04 O ATOM 310 CB GLU A 733 20.550 -14.717 2.878 1.00 15.34 C ATOM 311 CG GLU A 733 20.816 -14.803 1.401 1.00 2.04 C ATOM 312 CD GLU A 733 22.235 -14.397 1.049 1.00 72.34 C ATOM 313 OE1 GLU A 733 23.177 -15.192 1.319 1.00 42.45 O ATOM 314 OE2 GLU A 733 22.426 -13.286 0.501 1.00 60.23 O ATOM 0 H GLU A 733 18.522 -13.535 2.123 1.00 21.44 H new ATOM 0 HA GLU A 733 18.984 -16.178 2.965 1.00 72.43 H new ATOM 0 HB2 GLU A 733 20.708 -13.689 3.203 1.00 15.34 H new ATOM 0 HB3 GLU A 733 21.281 -15.333 3.402 1.00 15.34 H new ATOM 0 HG2 GLU A 733 20.637 -15.823 1.060 1.00 2.04 H new ATOM 0 HG3 GLU A 733 20.114 -14.161 0.869 1.00 2.04 H new ATOM 321 N ARG A 734 19.044 -13.897 5.329 1.00 23.44 N ATOM 322 CA ARG A 734 18.967 -13.645 6.754 1.00 60.52 C ATOM 323 C ARG A 734 17.559 -13.911 7.292 1.00 2.24 C ATOM 324 O ARG A 734 17.386 -14.556 8.325 1.00 43.14 O ATOM 325 CB ARG A 734 19.432 -12.178 7.046 1.00 30.14 C ATOM 326 CG ARG A 734 19.345 -11.718 8.510 1.00 11.01 C ATOM 327 CD ARG A 734 17.971 -11.144 8.837 1.00 3.44 C ATOM 328 NE ARG A 734 17.593 -10.050 7.914 1.00 14.25 N ATOM 329 CZ ARG A 734 16.335 -9.647 7.696 1.00 21.44 C ATOM 330 NH1 ARG A 734 15.340 -10.200 8.369 1.00 51.45 N ATOM 331 NH2 ARG A 734 16.080 -8.678 6.809 1.00 34.24 N ATOM 0 H ARG A 734 19.102 -13.048 4.766 1.00 23.44 H new ATOM 0 HA ARG A 734 19.633 -14.333 7.275 1.00 60.52 H new ATOM 0 HB2 ARG A 734 20.465 -12.074 6.715 1.00 30.14 H new ATOM 0 HB3 ARG A 734 18.832 -11.501 6.438 1.00 30.14 H new ATOM 0 HG2 ARG A 734 19.555 -12.560 9.170 1.00 11.01 H new ATOM 0 HG3 ARG A 734 20.110 -10.965 8.701 1.00 11.01 H new ATOM 0 HD2 ARG A 734 17.225 -11.937 8.784 1.00 3.44 H new ATOM 0 HD3 ARG A 734 17.968 -10.771 9.861 1.00 3.44 H new ATOM 0 HE ARG A 734 18.340 -9.572 7.411 1.00 14.25 H new ATOM 0 HH11 ARG A 734 15.532 -10.932 9.053 1.00 51.45 H new ATOM 0 HH12 ARG A 734 14.381 -9.894 8.204 1.00 51.45 H new ATOM 0 HH21 ARG A 734 16.846 -8.243 6.295 1.00 34.24 H new ATOM 0 HH22 ARG A 734 15.120 -8.375 6.647 1.00 34.24 H new ATOM 345 N ALA A 735 16.574 -13.426 6.577 1.00 54.23 N ATOM 346 CA ALA A 735 15.193 -13.471 7.022 1.00 74.35 C ATOM 347 C ALA A 735 14.628 -14.874 6.966 1.00 24.21 C ATOM 348 O ALA A 735 14.122 -15.390 7.960 1.00 44.00 O ATOM 349 CB ALA A 735 14.344 -12.526 6.191 1.00 11.13 C ATOM 0 H ALA A 735 16.703 -12.986 5.666 1.00 54.23 H new ATOM 0 HA ALA A 735 15.171 -13.151 8.064 1.00 74.35 H new ATOM 0 HB1 ALA A 735 13.310 -12.569 6.534 1.00 11.13 H new ATOM 0 HB2 ALA A 735 14.720 -11.509 6.299 1.00 11.13 H new ATOM 0 HB3 ALA A 735 14.391 -12.821 5.143 1.00 11.13 H new ATOM 355 N ARG A 736 14.735 -15.503 5.811 1.00 70.44 N ATOM 356 CA ARG A 736 14.157 -16.828 5.596 1.00 75.10 C ATOM 357 C ARG A 736 14.954 -17.901 6.343 1.00 12.14 C ATOM 358 O ARG A 736 14.531 -19.039 6.445 1.00 73.42 O ATOM 359 CB ARG A 736 14.095 -17.143 4.091 1.00 51.51 C ATOM 360 CG ARG A 736 13.425 -18.455 3.744 1.00 34.21 C ATOM 361 CD ARG A 736 13.414 -18.691 2.253 1.00 60.23 C ATOM 362 NE ARG A 736 14.766 -18.705 1.685 1.00 32.13 N ATOM 363 CZ ARG A 736 15.083 -19.256 0.511 1.00 2.21 C ATOM 364 NH1 ARG A 736 14.155 -19.888 -0.208 1.00 21.12 N ATOM 365 NH2 ARG A 736 16.330 -19.192 0.067 1.00 23.45 N ATOM 0 H ARG A 736 15.219 -15.120 4.999 1.00 70.44 H new ATOM 0 HA ARG A 736 13.142 -16.829 5.994 1.00 75.10 H new ATOM 0 HB2 ARG A 736 13.564 -16.336 3.587 1.00 51.51 H new ATOM 0 HB3 ARG A 736 15.110 -17.154 3.694 1.00 51.51 H new ATOM 0 HG2 ARG A 736 13.947 -19.274 4.240 1.00 34.21 H new ATOM 0 HG3 ARG A 736 12.402 -18.454 4.121 1.00 34.21 H new ATOM 0 HD2 ARG A 736 12.923 -19.640 2.041 1.00 60.23 H new ATOM 0 HD3 ARG A 736 12.826 -17.912 1.768 1.00 60.23 H new ATOM 0 HE ARG A 736 15.513 -18.265 2.222 1.00 32.13 H new ATOM 0 HH11 ARG A 736 13.198 -19.952 0.138 1.00 21.12 H new ATOM 0 HH12 ARG A 736 14.402 -20.307 -1.104 1.00 21.12 H new ATOM 0 HH21 ARG A 736 17.045 -18.722 0.622 1.00 23.45 H new ATOM 0 HH22 ARG A 736 16.574 -19.612 -0.830 1.00 23.45 H new ATOM 379 N ALA A 737 16.103 -17.517 6.864 1.00 63.24 N ATOM 380 CA ALA A 737 16.930 -18.431 7.647 1.00 25.00 C ATOM 381 C ALA A 737 16.263 -18.774 8.965 1.00 64.51 C ATOM 382 O ALA A 737 16.500 -19.846 9.537 1.00 4.13 O ATOM 383 CB ALA A 737 18.286 -17.824 7.906 1.00 53.22 C ATOM 0 H ALA A 737 16.490 -16.579 6.762 1.00 63.24 H new ATOM 0 HA ALA A 737 17.052 -19.348 7.070 1.00 25.00 H new ATOM 0 HB1 ALA A 737 18.890 -18.518 8.491 1.00 53.22 H new ATOM 0 HB2 ALA A 737 18.782 -17.623 6.956 1.00 53.22 H new ATOM 0 HB3 ALA A 737 18.168 -16.892 8.458 1.00 53.22 H new ATOM 389 N LYS A 738 15.434 -17.871 9.448 1.00 63.55 N ATOM 390 CA LYS A 738 14.770 -18.060 10.713 1.00 25.11 C ATOM 391 C LYS A 738 13.268 -17.927 10.568 1.00 2.15 C ATOM 392 O LYS A 738 12.508 -18.562 11.290 1.00 41.32 O ATOM 393 CB LYS A 738 15.284 -17.064 11.784 1.00 34.31 C ATOM 394 CG LYS A 738 16.770 -17.182 12.136 1.00 73.31 C ATOM 395 CD LYS A 738 17.638 -16.329 11.221 1.00 22.14 C ATOM 396 CE LYS A 738 19.098 -16.396 11.632 1.00 64.51 C ATOM 397 NZ LYS A 738 19.931 -15.419 10.895 1.00 51.30 N ATOM 0 H LYS A 738 15.206 -16.995 8.977 1.00 63.55 H new ATOM 0 HA LYS A 738 15.004 -19.072 11.045 1.00 25.11 H new ATOM 0 HB2 LYS A 738 15.091 -16.050 11.434 1.00 34.31 H new ATOM 0 HB3 LYS A 738 14.701 -17.204 12.694 1.00 34.31 H new ATOM 0 HG2 LYS A 738 16.924 -16.877 13.171 1.00 73.31 H new ATOM 0 HG3 LYS A 738 17.079 -18.225 12.062 1.00 73.31 H new ATOM 0 HD2 LYS A 738 17.531 -16.670 10.191 1.00 22.14 H new ATOM 0 HD3 LYS A 738 17.296 -15.295 11.251 1.00 22.14 H new ATOM 0 HE2 LYS A 738 19.182 -16.208 12.702 1.00 64.51 H new ATOM 0 HE3 LYS A 738 19.478 -17.402 11.455 1.00 64.51 H new ATOM 0 HZ1 LYS A 738 20.920 -15.500 11.208 1.00 51.30 H new ATOM 0 HZ2 LYS A 738 19.873 -15.613 9.875 1.00 51.30 H new ATOM 0 HZ3 LYS A 738 19.586 -14.456 11.084 1.00 51.30 H new ATOM 411 N TRP A 739 12.840 -17.101 9.635 1.00 55.33 N ATOM 412 CA TRP A 739 11.439 -16.839 9.452 1.00 13.50 C ATOM 413 C TRP A 739 11.006 -17.143 8.041 1.00 14.12 C ATOM 414 O TRP A 739 10.379 -16.310 7.375 1.00 20.41 O ATOM 415 CB TRP A 739 11.105 -15.386 9.798 1.00 34.35 C ATOM 416 CG TRP A 739 11.549 -14.978 11.171 1.00 31.43 C ATOM 417 CD1 TRP A 739 12.834 -14.760 11.588 1.00 0.42 C ATOM 418 CD2 TRP A 739 10.716 -14.733 12.300 1.00 64.51 C ATOM 419 NE1 TRP A 739 12.847 -14.414 12.904 1.00 51.14 N ATOM 420 CE2 TRP A 739 11.559 -14.382 13.370 1.00 22.21 C ATOM 421 CE3 TRP A 739 9.342 -14.779 12.512 1.00 54.31 C ATOM 422 CZ2 TRP A 739 11.069 -14.079 14.636 1.00 33.11 C ATOM 423 CZ3 TRP A 739 8.853 -14.477 13.768 1.00 23.44 C ATOM 424 CH2 TRP A 739 9.714 -14.130 14.815 1.00 13.11 C ATOM 0 H TRP A 739 13.452 -16.600 8.991 1.00 55.33 H new ATOM 0 HA TRP A 739 10.893 -17.496 10.129 1.00 13.50 H new ATOM 0 HB2 TRP A 739 11.573 -14.730 9.064 1.00 34.35 H new ATOM 0 HB3 TRP A 739 10.028 -15.240 9.715 1.00 34.35 H new ATOM 0 HD1 TRP A 739 13.710 -14.850 10.963 1.00 0.42 H new ATOM 0 HE1 TRP A 739 13.681 -14.211 13.455 1.00 51.14 H new ATOM 0 HE3 TRP A 739 8.670 -15.046 11.710 1.00 54.31 H new ATOM 0 HZ2 TRP A 739 11.732 -13.814 15.446 1.00 33.11 H new ATOM 0 HZ3 TRP A 739 7.788 -14.509 13.945 1.00 23.44 H new ATOM 0 HH2 TRP A 739 9.300 -13.898 15.785 1.00 13.11 H new ATOM 435 N ASP A 740 11.329 -18.322 7.577 1.00 70.41 N ATOM 436 CA ASP A 740 10.848 -18.790 6.256 1.00 53.22 C ATOM 437 C ASP A 740 9.314 -18.786 6.226 1.00 65.11 C ATOM 438 O ASP A 740 8.697 -18.621 5.184 1.00 15.45 O ATOM 439 CB ASP A 740 11.388 -20.201 5.938 1.00 52.30 C ATOM 440 CG ASP A 740 10.734 -21.301 6.759 1.00 4.11 C ATOM 441 OD1 ASP A 740 11.080 -21.447 7.945 1.00 31.51 O ATOM 442 OD2 ASP A 740 9.876 -22.035 6.212 1.00 51.31 O ATOM 0 H ASP A 740 11.919 -18.990 8.074 1.00 70.41 H new ATOM 0 HA ASP A 740 11.221 -18.107 5.492 1.00 53.22 H new ATOM 0 HB2 ASP A 740 11.235 -20.410 4.879 1.00 52.30 H new ATOM 0 HB3 ASP A 740 12.464 -20.218 6.114 1.00 52.30 H new ATOM 447 N THR A 741 8.732 -18.952 7.385 1.00 43.51 N ATOM 448 CA THR A 741 7.313 -18.868 7.569 1.00 53.13 C ATOM 449 C THR A 741 6.791 -17.425 7.298 1.00 50.42 C ATOM 450 O THR A 741 5.706 -17.235 6.735 1.00 51.23 O ATOM 451 CB THR A 741 6.959 -19.259 9.025 1.00 13.45 C ATOM 452 OG1 THR A 741 7.159 -20.667 9.232 1.00 54.42 O ATOM 453 CG2 THR A 741 5.544 -18.864 9.382 1.00 52.55 C ATOM 0 H THR A 741 9.245 -19.153 8.243 1.00 43.51 H new ATOM 0 HA THR A 741 6.840 -19.550 6.862 1.00 53.13 H new ATOM 0 HB THR A 741 7.629 -18.709 9.686 1.00 13.45 H new ATOM 0 HG1 THR A 741 6.932 -20.897 10.157 1.00 54.42 H new ATOM 0 HG21 THR A 741 5.334 -19.155 10.411 1.00 52.55 H new ATOM 0 HG22 THR A 741 5.431 -17.785 9.280 1.00 52.55 H new ATOM 0 HG23 THR A 741 4.846 -19.367 8.713 1.00 52.55 H new ATOM 461 N ALA A 742 7.578 -16.445 7.678 1.00 41.14 N ATOM 462 CA ALA A 742 7.135 -15.061 7.686 1.00 64.42 C ATOM 463 C ALA A 742 7.380 -14.366 6.356 1.00 74.20 C ATOM 464 O ALA A 742 6.679 -13.419 6.006 1.00 14.25 O ATOM 465 CB ALA A 742 7.822 -14.312 8.805 1.00 32.21 C ATOM 0 H ALA A 742 8.540 -16.579 7.990 1.00 41.14 H new ATOM 0 HA ALA A 742 6.057 -15.061 7.850 1.00 64.42 H new ATOM 0 HB1 ALA A 742 7.487 -13.275 8.808 1.00 32.21 H new ATOM 0 HB2 ALA A 742 7.574 -14.776 9.760 1.00 32.21 H new ATOM 0 HB3 ALA A 742 8.901 -14.345 8.656 1.00 32.21 H new ATOM 471 N ASN A 743 8.368 -14.821 5.630 1.00 32.42 N ATOM 472 CA ASN A 743 8.726 -14.184 4.353 1.00 64.53 C ATOM 473 C ASN A 743 8.083 -14.887 3.208 1.00 61.21 C ATOM 474 O ASN A 743 7.739 -14.272 2.199 1.00 62.20 O ATOM 475 CB ASN A 743 10.244 -14.160 4.159 1.00 61.03 C ATOM 476 CG ASN A 743 10.943 -13.368 5.221 1.00 34.22 C ATOM 477 OD1 ASN A 743 11.167 -12.174 5.077 1.00 73.42 O ATOM 478 ND2 ASN A 743 11.281 -14.015 6.289 1.00 64.15 N ATOM 0 H ASN A 743 8.945 -15.623 5.883 1.00 32.42 H new ATOM 0 HA ASN A 743 8.360 -13.158 4.385 1.00 64.53 H new ATOM 0 HB2 ASN A 743 10.624 -15.182 4.162 1.00 61.03 H new ATOM 0 HB3 ASN A 743 10.476 -13.736 3.182 1.00 61.03 H new ATOM 0 HD21 ASN A 743 11.753 -13.529 7.052 1.00 64.15 H new ATOM 0 HD22 ASN A 743 11.075 -15.011 6.369 1.00 64.15 H new ATOM 485 N ASN A 744 7.916 -16.155 3.348 1.00 23.32 N ATOM 486 CA ASN A 744 7.358 -16.952 2.314 1.00 31.13 C ATOM 487 C ASN A 744 5.936 -17.242 2.592 1.00 21.32 C ATOM 488 O ASN A 744 5.570 -17.560 3.726 1.00 13.43 O ATOM 489 CB ASN A 744 8.121 -18.236 2.170 1.00 54.44 C ATOM 490 CG ASN A 744 9.536 -18.014 1.732 1.00 23.05 C ATOM 491 OD1 ASN A 744 10.422 -17.809 2.548 1.00 61.02 O ATOM 492 ND2 ASN A 744 9.757 -18.051 0.451 1.00 13.21 N ATOM 0 H ASN A 744 8.165 -16.672 4.191 1.00 23.32 H new ATOM 0 HA ASN A 744 7.427 -16.394 1.380 1.00 31.13 H new ATOM 0 HB2 ASN A 744 8.117 -18.766 3.122 1.00 54.44 H new ATOM 0 HB3 ASN A 744 7.616 -18.876 1.447 1.00 54.44 H new ATOM 0 HD21 ASN A 744 10.701 -17.906 0.092 1.00 13.21 H new ATOM 0 HD22 ASN A 744 8.987 -18.225 -0.195 1.00 13.21 H new ATOM 499 N PRO A 745 5.098 -17.120 1.589 1.00 52.43 N ATOM 500 CA PRO A 745 3.691 -17.413 1.717 1.00 31.51 C ATOM 501 C PRO A 745 3.425 -18.908 1.880 1.00 21.44 C ATOM 502 O PRO A 745 3.054 -19.375 2.962 1.00 1.14 O ATOM 503 CB PRO A 745 3.093 -16.894 0.395 1.00 71.23 C ATOM 504 CG PRO A 745 4.230 -16.917 -0.570 1.00 0.31 C ATOM 505 CD PRO A 745 5.459 -16.659 0.228 1.00 32.45 C ATOM 0 HA PRO A 745 3.256 -16.950 2.603 1.00 31.51 H new ATOM 0 HB2 PRO A 745 2.273 -17.527 0.056 1.00 71.23 H new ATOM 0 HB3 PRO A 745 2.692 -15.887 0.510 1.00 71.23 H new ATOM 0 HG2 PRO A 745 4.290 -17.880 -1.077 1.00 0.31 H new ATOM 0 HG3 PRO A 745 4.101 -16.158 -1.342 1.00 0.31 H new ATOM 0 HD2 PRO A 745 6.315 -17.207 -0.166 1.00 32.45 H new ATOM 0 HD3 PRO A 745 5.726 -15.602 0.221 1.00 32.45 H new ATOM 513 N LEU A 746 3.622 -19.631 0.832 1.00 34.23 N ATOM 514 CA LEU A 746 3.315 -21.009 0.799 1.00 20.13 C ATOM 515 C LEU A 746 4.529 -21.840 1.090 1.00 55.14 C ATOM 516 O LEU A 746 4.464 -22.817 1.847 1.00 1.43 O ATOM 517 CB LEU A 746 2.736 -21.359 -0.561 1.00 70.33 C ATOM 518 CG LEU A 746 2.513 -22.839 -0.862 1.00 73.15 C ATOM 519 CD1 LEU A 746 1.479 -23.431 0.073 1.00 41.45 C ATOM 520 CD2 LEU A 746 2.094 -23.025 -2.302 1.00 52.10 C ATOM 0 H LEU A 746 4.009 -19.269 -0.040 1.00 34.23 H new ATOM 0 HA LEU A 746 2.578 -21.227 1.572 1.00 20.13 H new ATOM 0 HB2 LEU A 746 1.780 -20.845 -0.664 1.00 70.33 H new ATOM 0 HB3 LEU A 746 3.400 -20.955 -1.325 1.00 70.33 H new ATOM 0 HG LEU A 746 3.454 -23.366 -0.702 1.00 73.15 H new ATOM 0 HD11 LEU A 746 1.338 -24.486 -0.162 1.00 41.45 H new ATOM 0 HD12 LEU A 746 1.820 -23.331 1.103 1.00 41.45 H new ATOM 0 HD13 LEU A 746 0.533 -22.903 -0.049 1.00 41.45 H new ATOM 0 HD21 LEU A 746 1.939 -24.085 -2.502 1.00 52.10 H new ATOM 0 HD22 LEU A 746 1.167 -22.482 -2.484 1.00 52.10 H new ATOM 0 HD23 LEU A 746 2.874 -22.642 -2.960 1.00 52.10 H new ATOM 556 N LYS A 748 7.870 -21.144 -1.197 1.00 10.44 N ATOM 557 CA LYS A 748 8.881 -20.500 -1.929 1.00 24.10 C ATOM 558 C LYS A 748 8.451 -19.089 -2.273 1.00 63.40 C ATOM 559 O LYS A 748 7.346 -18.668 -1.920 1.00 71.44 O ATOM 560 CB LYS A 748 9.150 -21.307 -3.196 1.00 53.23 C ATOM 561 CG LYS A 748 9.793 -22.664 -2.940 1.00 42.02 C ATOM 562 CD LYS A 748 11.164 -22.515 -2.310 1.00 4.23 C ATOM 563 CE LYS A 748 12.210 -22.168 -3.342 1.00 71.35 C ATOM 564 NZ LYS A 748 12.577 -23.339 -4.157 1.00 41.03 N ATOM 0 HA LYS A 748 9.794 -20.438 -1.337 1.00 24.10 H new ATOM 0 HB2 LYS A 748 8.209 -21.456 -3.726 1.00 53.23 H new ATOM 0 HB3 LYS A 748 9.798 -20.727 -3.853 1.00 53.23 H new ATOM 0 HG2 LYS A 748 9.152 -23.255 -2.285 1.00 42.02 H new ATOM 0 HG3 LYS A 748 9.880 -23.211 -3.879 1.00 42.02 H new ATOM 0 HD2 LYS A 748 11.133 -21.738 -1.546 1.00 4.23 H new ATOM 0 HD3 LYS A 748 11.439 -23.443 -1.809 1.00 4.23 H new ATOM 0 HE2 LYS A 748 11.834 -21.376 -3.990 1.00 71.35 H new ATOM 0 HE3 LYS A 748 13.098 -21.778 -2.844 1.00 71.35 H new ATOM 0 HZ1 LYS A 748 13.440 -23.129 -4.698 1.00 41.03 H new ATOM 0 HZ2 LYS A 748 12.748 -24.155 -3.535 1.00 41.03 H new ATOM 0 HZ3 LYS A 748 11.802 -23.561 -4.814 1.00 41.03 H new ATOM 578 N GLU A 749 9.314 -18.357 -2.935 1.00 41.22 N ATOM 579 CA GLU A 749 9.011 -16.982 -3.319 1.00 0.31 C ATOM 580 C GLU A 749 7.987 -16.961 -4.432 1.00 22.31 C ATOM 581 O GLU A 749 7.128 -16.073 -4.500 1.00 54.23 O ATOM 582 CB GLU A 749 10.291 -16.224 -3.746 1.00 2.15 C ATOM 583 CG GLU A 749 11.012 -16.823 -4.948 1.00 0.01 C ATOM 584 CD GLU A 749 12.090 -15.920 -5.481 1.00 21.22 C ATOM 585 OE1 GLU A 749 11.765 -14.806 -5.915 1.00 74.24 O ATOM 586 OE2 GLU A 749 13.273 -16.313 -5.476 1.00 54.40 O ATOM 0 H GLU A 749 10.236 -18.683 -3.224 1.00 41.22 H new ATOM 0 HA GLU A 749 8.596 -16.473 -2.449 1.00 0.31 H new ATOM 0 HB2 GLU A 749 10.027 -15.192 -3.975 1.00 2.15 H new ATOM 0 HB3 GLU A 749 10.980 -16.197 -2.902 1.00 2.15 H new ATOM 0 HG2 GLU A 749 11.451 -17.780 -4.665 1.00 0.01 H new ATOM 0 HG3 GLU A 749 10.289 -17.026 -5.738 1.00 0.01 H new