USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 253 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 72 CYS SG : rot 136:sc= 0.583 USER MOD Set 1.2: A 74 HIS :FLIP no HD1:sc= -4.75 F(o=-4.5,f=-3.5) USER MOD Set 1.3: A 88 CYS SG : rot -53:sc= 0.7 USER MOD Set 2.1: A 57 CYS SG : rot 147:sc= -1.13 USER MOD Set 2.2: A 59 GLN : amide:sc= -1.74 K(o=-2.9,f=-7.9!) USER MOD Set 2.3: A 60 CYS SG : rot 95:sc= 0.834 USER MOD Set 2.4: A 77 CYS SG : rot 180:sc= -0.299 USER MOD Set 2.5: A 80 CYS SG : rot -70:sc= -0.525 USER MOD Single : A 58 GLN : amide:sc= -0.596 X(o=-0.6,f=-0.25) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=-0.0035) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 CYS SG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.0231) USER MOD Single : A 75 THR OG1 : rot 180:sc= 0 USER MOD Single : A 78 SER OG : rot 180:sc= -0.0969 USER MOD Single : A 84 SER OG : rot -81:sc= 1.48 USER MOD Single : A 86 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 87 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 122 N ARG A 56 5.604 -11.566 -8.619 1.00 24.35 N ATOM 123 CA ARG A 56 6.725 -12.462 -8.359 1.00 61.30 C ATOM 124 C ARG A 56 6.304 -13.921 -8.518 1.00 71.11 C ATOM 125 O ARG A 56 5.439 -14.411 -7.791 1.00 4.14 O ATOM 126 CB ARG A 56 7.276 -12.230 -6.951 1.00 14.31 C ATOM 127 CG ARG A 56 8.609 -12.913 -6.699 1.00 32.41 C ATOM 128 CD ARG A 56 8.469 -14.061 -5.711 1.00 53.43 C ATOM 129 NE ARG A 56 7.929 -13.617 -4.429 1.00 64.23 N ATOM 130 CZ ARG A 56 8.651 -12.993 -3.505 1.00 63.05 C ATOM 131 NH1 ARG A 56 9.934 -12.739 -3.720 1.00 24.41 N1+ ATOM 132 NH2 ARG A 56 8.087 -12.619 -2.362 1.00 64.12 N ATOM 0 HA ARG A 56 7.506 -12.246 -9.088 1.00 61.30 H new ATOM 0 HB2 ARG A 56 7.390 -11.158 -6.786 1.00 14.31 H new ATOM 0 HB3 ARG A 56 6.550 -12.589 -6.222 1.00 14.31 H new ATOM 0 HG2 ARG A 56 9.010 -13.289 -7.640 1.00 32.41 H new ATOM 0 HG3 ARG A 56 9.325 -12.186 -6.315 1.00 32.41 H new ATOM 0 HD2 ARG A 56 7.817 -14.826 -6.134 1.00 53.43 H new ATOM 0 HD3 ARG A 56 9.443 -14.524 -5.553 1.00 53.43 H new ATOM 0 HE ARG A 56 6.944 -13.796 -4.232 1.00 64.23 H new ATOM 0 HH11 ARG A 56 10.370 -13.023 -4.597 1.00 24.41 H new ATOM 0 HH12 ARG A 56 10.485 -12.260 -3.008 1.00 24.41 H new ATOM 0 HH21 ARG A 56 7.099 -12.811 -2.194 1.00 64.12 H new ATOM 0 HH22 ARG A 56 8.641 -12.140 -1.653 1.00 64.12 H new ATOM 146 N CYS A 57 6.921 -14.608 -9.473 1.00 62.33 N ATOM 147 CA CYS A 57 6.610 -16.010 -9.729 1.00 34.33 C ATOM 148 C CYS A 57 6.656 -16.821 -8.437 1.00 65.02 C ATOM 149 O CYS A 57 7.695 -16.905 -7.783 1.00 4.11 O ATOM 150 CB CYS A 57 7.592 -16.593 -10.746 1.00 41.30 C ATOM 151 SG CYS A 57 7.048 -18.167 -11.486 1.00 15.55 S ATOM 0 H CYS A 57 7.639 -14.217 -10.083 1.00 62.33 H new ATOM 0 HA CYS A 57 5.600 -16.065 -10.136 1.00 34.33 H new ATOM 0 HB2 CYS A 57 7.750 -15.865 -11.542 1.00 41.30 H new ATOM 0 HB3 CYS A 57 8.555 -16.746 -10.259 1.00 41.30 H new ATOM 0 HG CYS A 57 7.472 -18.239 -12.713 1.00 15.55 H new ATOM 156 N GLN A 58 5.523 -17.416 -8.079 1.00 25.22 N ATOM 157 CA GLN A 58 5.435 -18.221 -6.867 1.00 70.11 C ATOM 158 C GLN A 58 6.089 -19.584 -7.068 1.00 21.14 C ATOM 159 O GLN A 58 6.089 -20.422 -6.167 1.00 33.11 O ATOM 160 CB GLN A 58 3.973 -18.400 -6.454 1.00 41.02 C ATOM 161 CG GLN A 58 3.448 -17.280 -5.571 1.00 40.22 C ATOM 162 CD GLN A 58 4.137 -17.228 -4.222 1.00 44.21 C ATOM 163 OE1 GLN A 58 3.746 -17.924 -3.285 1.00 23.53 O ATOM 164 NE2 GLN A 58 5.171 -16.401 -4.117 1.00 1.01 N ATOM 0 H GLN A 58 4.654 -17.356 -8.610 1.00 25.22 H new ATOM 0 HA GLN A 58 5.969 -17.697 -6.074 1.00 70.11 H new ATOM 0 HB2 GLN A 58 3.356 -18.464 -7.350 1.00 41.02 H new ATOM 0 HB3 GLN A 58 3.867 -19.348 -5.926 1.00 41.02 H new ATOM 0 HG2 GLN A 58 3.584 -16.326 -6.081 1.00 40.22 H new ATOM 0 HG3 GLN A 58 2.376 -17.412 -5.422 1.00 40.22 H new ATOM 0 HE21 GLN A 58 5.461 -15.843 -4.920 1.00 1.01 H new ATOM 0 HE22 GLN A 58 5.675 -16.324 -3.234 1.00 1.01 H new ATOM 173 N GLN A 59 6.645 -19.798 -8.256 1.00 43.04 N ATOM 174 CA GLN A 59 7.302 -21.060 -8.576 1.00 24.04 C ATOM 175 C GLN A 59 8.781 -20.844 -8.875 1.00 44.04 C ATOM 176 O GLN A 59 9.585 -21.773 -8.789 1.00 22.05 O ATOM 177 CB GLN A 59 6.619 -21.725 -9.772 1.00 64.40 C ATOM 178 CG GLN A 59 7.360 -21.522 -11.085 1.00 15.35 C ATOM 179 CD GLN A 59 8.165 -22.739 -11.495 1.00 43.04 C ATOM 180 OE1 GLN A 59 7.614 -23.730 -11.977 1.00 74.12 O ATOM 181 NE2 GLN A 59 9.478 -22.671 -11.306 1.00 4.54 N ATOM 0 H GLN A 59 6.654 -19.114 -9.013 1.00 43.04 H new ATOM 0 HA GLN A 59 7.218 -21.714 -7.708 1.00 24.04 H new ATOM 0 HB2 GLN A 59 6.525 -22.794 -9.579 1.00 64.40 H new ATOM 0 HB3 GLN A 59 5.608 -21.329 -9.869 1.00 64.40 H new ATOM 0 HG2 GLN A 59 6.642 -21.285 -11.870 1.00 15.35 H new ATOM 0 HG3 GLN A 59 8.026 -20.664 -10.993 1.00 15.35 H new ATOM 0 HE21 GLN A 59 9.892 -21.830 -10.904 1.00 4.54 H new ATOM 0 HE22 GLN A 59 10.072 -23.459 -11.563 1.00 4.54 H new ATOM 190 N CYS A 60 9.135 -19.612 -9.225 1.00 15.41 N ATOM 191 CA CYS A 60 10.518 -19.272 -9.538 1.00 70.42 C ATOM 192 C CYS A 60 11.120 -18.388 -8.449 1.00 72.01 C ATOM 193 O CYS A 60 12.337 -18.348 -8.273 1.00 5.00 O ATOM 194 CB CYS A 60 10.597 -18.561 -10.890 1.00 0.52 C ATOM 195 SG CYS A 60 10.654 -19.687 -12.321 1.00 52.11 S ATOM 0 H CYS A 60 8.482 -18.832 -9.299 1.00 15.41 H new ATOM 0 HA CYS A 60 11.091 -20.198 -9.588 1.00 70.42 H new ATOM 0 HB2 CYS A 60 9.734 -17.903 -10.993 1.00 0.52 H new ATOM 0 HB3 CYS A 60 11.484 -17.928 -10.904 1.00 0.52 H new ATOM 0 HG CYS A 60 9.452 -19.861 -12.784 1.00 52.11 H new ATOM 200 N GLN A 61 10.258 -17.684 -7.723 1.00 43.51 N ATOM 201 CA GLN A 61 10.706 -16.801 -6.651 1.00 23.21 C ATOM 202 C GLN A 61 11.573 -15.674 -7.203 1.00 22.32 C ATOM 203 O GLN A 61 12.554 -15.270 -6.577 1.00 51.33 O ATOM 204 CB GLN A 61 11.485 -17.593 -5.600 1.00 12.53 C ATOM 205 CG GLN A 61 10.809 -18.893 -5.194 1.00 42.55 C ATOM 206 CD GLN A 61 11.618 -19.679 -4.182 1.00 71.22 C ATOM 207 OE1 GLN A 61 12.004 -19.157 -3.136 1.00 34.55 O ATOM 208 NE2 GLN A 61 11.880 -20.945 -4.489 1.00 31.52 N ATOM 0 H GLN A 61 9.247 -17.707 -7.857 1.00 43.51 H new ATOM 0 HA GLN A 61 9.825 -16.362 -6.183 1.00 23.21 H new ATOM 0 HB2 GLN A 61 12.479 -17.816 -5.988 1.00 12.53 H new ATOM 0 HB3 GLN A 61 11.620 -16.971 -4.715 1.00 12.53 H new ATOM 0 HG2 GLN A 61 9.827 -18.672 -4.776 1.00 42.55 H new ATOM 0 HG3 GLN A 61 10.648 -19.507 -6.080 1.00 42.55 H new ATOM 0 HE21 GLN A 61 11.541 -21.338 -5.367 1.00 31.52 H new ATOM 0 HE22 GLN A 61 12.421 -21.524 -3.847 1.00 31.52 H new ATOM 217 N ALA A 62 11.207 -15.171 -8.376 1.00 1.04 N ATOM 218 CA ALA A 62 11.951 -14.089 -9.010 1.00 52.20 C ATOM 219 C ALA A 62 11.015 -13.140 -9.751 1.00 32.12 C ATOM 220 O ALA A 62 9.801 -13.341 -9.770 1.00 64.33 O ATOM 221 CB ALA A 62 12.994 -14.654 -9.963 1.00 0.43 C ATOM 0 H ALA A 62 10.399 -15.495 -8.908 1.00 1.04 H new ATOM 0 HA ALA A 62 12.457 -13.522 -8.228 1.00 52.20 H new ATOM 0 HB1 ALA A 62 13.542 -13.835 -10.429 1.00 0.43 H new ATOM 0 HB2 ALA A 62 13.688 -15.286 -9.409 1.00 0.43 H new ATOM 0 HB3 ALA A 62 12.500 -15.246 -10.734 1.00 0.43 H new ATOM 227 N GLU A 63 11.588 -12.104 -10.356 1.00 25.35 N ATOM 228 CA GLU A 63 10.803 -11.123 -11.097 1.00 45.24 C ATOM 229 C GLU A 63 10.179 -11.751 -12.340 1.00 44.34 C ATOM 230 O GLU A 63 10.866 -12.391 -13.135 1.00 72.20 O ATOM 231 CB GLU A 63 11.679 -9.934 -11.497 1.00 30.13 C ATOM 232 CG GLU A 63 11.918 -8.947 -10.367 1.00 74.31 C ATOM 233 CD GLU A 63 13.151 -9.282 -9.551 1.00 74.53 C ATOM 234 OE1 GLU A 63 14.248 -8.809 -9.911 1.00 63.22 O ATOM 235 OE2 GLU A 63 13.018 -10.018 -8.550 1.00 64.40 O1- ATOM 0 H GLU A 63 12.592 -11.922 -10.348 1.00 25.35 H new ATOM 0 HA GLU A 63 10.001 -10.772 -10.448 1.00 45.24 H new ATOM 0 HB2 GLU A 63 12.640 -10.305 -11.853 1.00 30.13 H new ATOM 0 HB3 GLU A 63 11.210 -9.412 -12.331 1.00 30.13 H new ATOM 0 HG2 GLU A 63 12.023 -7.944 -10.781 1.00 74.31 H new ATOM 0 HG3 GLU A 63 11.047 -8.932 -9.712 1.00 74.31 H new ATOM 242 N ALA A 64 8.874 -11.563 -12.499 1.00 40.42 N ATOM 243 CA ALA A 64 8.157 -12.108 -13.645 1.00 71.12 C ATOM 244 C ALA A 64 7.805 -11.013 -14.645 1.00 63.30 C ATOM 245 O ALA A 64 6.992 -10.133 -14.358 1.00 74.24 O ATOM 246 CB ALA A 64 6.899 -12.831 -13.186 1.00 42.51 C ATOM 0 H ALA A 64 8.291 -11.037 -11.848 1.00 40.42 H new ATOM 0 HA ALA A 64 8.812 -12.822 -14.145 1.00 71.12 H new ATOM 0 HB1 ALA A 64 6.374 -13.233 -14.052 1.00 42.51 H new ATOM 0 HB2 ALA A 64 7.172 -13.647 -12.517 1.00 42.51 H new ATOM 0 HB3 ALA A 64 6.249 -12.132 -12.660 1.00 42.51 H new ATOM 252 N LYS A 65 8.422 -11.070 -15.821 1.00 4.23 N ATOM 253 CA LYS A 65 8.174 -10.084 -16.864 1.00 34.04 C ATOM 254 C LYS A 65 6.725 -10.147 -17.341 1.00 50.34 C ATOM 255 O LYS A 65 5.953 -9.210 -17.133 1.00 52.50 O ATOM 256 CB LYS A 65 9.120 -10.311 -18.046 1.00 33.11 C ATOM 257 CG LYS A 65 10.498 -9.702 -17.848 1.00 65.25 C ATOM 258 CD LYS A 65 11.444 -10.674 -17.163 1.00 72.22 C ATOM 259 CE LYS A 65 11.888 -11.780 -18.108 1.00 1.11 C ATOM 260 NZ LYS A 65 13.014 -11.346 -18.979 1.00 70.23 N1+ ATOM 0 H LYS A 65 9.098 -11.790 -16.075 1.00 4.23 H new ATOM 0 HA LYS A 65 8.358 -9.095 -16.444 1.00 34.04 H new ATOM 0 HB2 LYS A 65 9.226 -11.383 -18.215 1.00 33.11 H new ATOM 0 HB3 LYS A 65 8.672 -9.890 -18.946 1.00 33.11 H new ATOM 0 HG2 LYS A 65 10.910 -9.411 -18.814 1.00 65.25 H new ATOM 0 HG3 LYS A 65 10.413 -8.794 -17.251 1.00 65.25 H new ATOM 0 HD2 LYS A 65 12.318 -10.135 -16.796 1.00 72.22 H new ATOM 0 HD3 LYS A 65 10.951 -11.112 -16.295 1.00 72.22 H new ATOM 0 HE2 LYS A 65 12.192 -12.652 -17.529 1.00 1.11 H new ATOM 0 HE3 LYS A 65 11.046 -12.087 -18.729 1.00 1.11 H new ATOM 0 HZ1 LYS A 65 13.287 -12.128 -19.608 1.00 70.23 H new ATOM 0 HZ2 LYS A 65 12.716 -10.530 -19.550 1.00 70.23 H new ATOM 0 HZ3 LYS A 65 13.826 -11.077 -18.388 1.00 70.23 H new ATOM 274 N CYS A 66 6.364 -11.256 -17.976 1.00 10.10 N ATOM 275 CA CYS A 66 5.009 -11.441 -18.480 1.00 53.53 C ATOM 276 C CYS A 66 4.330 -12.622 -17.794 1.00 71.52 C ATOM 277 O CYS A 66 4.110 -13.676 -18.391 1.00 5.30 O ATOM 278 CB CYS A 66 5.030 -11.658 -19.994 1.00 13.31 C ATOM 279 SG CYS A 66 4.845 -10.141 -20.960 1.00 13.21 S ATOM 0 H CYS A 66 6.991 -12.041 -18.154 1.00 10.10 H new ATOM 0 HA CYS A 66 4.439 -10.539 -18.258 1.00 53.53 H new ATOM 0 HB2 CYS A 66 5.969 -12.138 -20.268 1.00 13.31 H new ATOM 0 HB3 CYS A 66 4.229 -12.347 -20.263 1.00 13.31 H new ATOM 0 HG CYS A 66 4.877 -10.427 -22.228 1.00 13.21 H new ATOM 285 N PRO A 67 3.992 -12.447 -16.508 1.00 71.22 N ATOM 286 CA PRO A 67 3.335 -13.487 -15.713 1.00 33.30 C ATOM 287 C PRO A 67 1.898 -13.738 -16.158 1.00 74.15 C ATOM 288 O PRO A 67 1.210 -12.823 -16.612 1.00 13.51 O ATOM 289 CB PRO A 67 3.363 -12.919 -14.292 1.00 32.03 C ATOM 290 CG PRO A 67 3.429 -11.442 -14.476 1.00 65.43 C ATOM 291 CD PRO A 67 4.224 -11.216 -15.732 1.00 74.22 C ATOM 0 HA PRO A 67 3.835 -14.451 -15.812 1.00 33.30 H new ATOM 0 HB2 PRO A 67 2.474 -13.209 -13.732 1.00 32.03 H new ATOM 0 HB3 PRO A 67 4.225 -13.288 -13.735 1.00 32.03 H new ATOM 0 HG2 PRO A 67 2.430 -11.015 -14.564 1.00 65.43 H new ATOM 0 HG3 PRO A 67 3.906 -10.963 -13.621 1.00 65.43 H new ATOM 0 HD2 PRO A 67 3.883 -10.331 -16.270 1.00 74.22 H new ATOM 0 HD3 PRO A 67 5.283 -11.070 -15.517 1.00 74.22 H new ATOM 299 N LYS A 68 1.451 -14.981 -16.025 1.00 51.51 N ATOM 300 CA LYS A 68 0.094 -15.352 -16.412 1.00 31.55 C ATOM 301 C LYS A 68 -0.653 -15.979 -15.240 1.00 71.35 C ATOM 302 O LYS A 68 -0.042 -16.514 -14.314 1.00 73.44 O ATOM 303 CB LYS A 68 0.127 -16.328 -17.590 1.00 23.44 C ATOM 304 CG LYS A 68 0.959 -15.837 -18.763 1.00 42.13 C ATOM 305 CD LYS A 68 0.569 -14.428 -19.173 1.00 1.12 C ATOM 306 CE LYS A 68 0.594 -14.259 -20.684 1.00 51.45 C ATOM 307 NZ LYS A 68 1.984 -14.251 -21.218 1.00 64.42 N1+ ATOM 0 H LYS A 68 2.008 -15.750 -15.652 1.00 51.51 H new ATOM 0 HA LYS A 68 -0.432 -14.446 -16.713 1.00 31.55 H new ATOM 0 HB2 LYS A 68 0.524 -17.284 -17.248 1.00 23.44 H new ATOM 0 HB3 LYS A 68 -0.893 -16.510 -17.929 1.00 23.44 H new ATOM 0 HG2 LYS A 68 2.015 -15.860 -18.495 1.00 42.13 H new ATOM 0 HG3 LYS A 68 0.830 -16.512 -19.609 1.00 42.13 H new ATOM 0 HD2 LYS A 68 -0.429 -14.202 -18.797 1.00 1.12 H new ATOM 0 HD3 LYS A 68 1.252 -13.713 -18.715 1.00 1.12 H new ATOM 0 HE2 LYS A 68 0.031 -15.068 -21.149 1.00 51.45 H new ATOM 0 HE3 LYS A 68 0.096 -13.328 -20.954 1.00 51.45 H new ATOM 0 HZ1 LYS A 68 1.997 -13.777 -22.144 1.00 64.42 H new ATOM 0 HZ2 LYS A 68 2.606 -13.741 -20.559 1.00 64.42 H new ATOM 0 HZ3 LYS A 68 2.321 -15.229 -21.325 1.00 64.42 H new ATOM 321 N LEU A 69 -1.980 -15.912 -15.286 1.00 30.23 N ATOM 322 CA LEU A 69 -2.811 -16.475 -14.228 1.00 41.12 C ATOM 323 C LEU A 69 -3.313 -17.865 -14.611 1.00 43.35 C ATOM 324 O LEU A 69 -4.322 -18.002 -15.304 1.00 31.31 O ATOM 325 CB LEU A 69 -3.998 -15.555 -13.940 1.00 22.32 C ATOM 326 CG LEU A 69 -3.883 -14.684 -12.688 1.00 3.12 C ATOM 327 CD1 LEU A 69 -3.675 -15.548 -11.454 1.00 31.44 C ATOM 328 CD2 LEU A 69 -2.747 -13.682 -12.837 1.00 10.23 C ATOM 0 H LEU A 69 -2.502 -15.474 -16.044 1.00 30.23 H new ATOM 0 HA LEU A 69 -2.201 -16.563 -13.329 1.00 41.12 H new ATOM 0 HB2 LEU A 69 -4.143 -14.902 -14.801 1.00 22.32 H new ATOM 0 HB3 LEU A 69 -4.894 -16.169 -13.851 1.00 22.32 H new ATOM 0 HG LEU A 69 -4.815 -14.131 -12.567 1.00 3.12 H new ATOM 0 HD11 LEU A 69 -3.595 -14.911 -10.573 1.00 31.44 H new ATOM 0 HD12 LEU A 69 -4.521 -16.225 -11.337 1.00 31.44 H new ATOM 0 HD13 LEU A 69 -2.759 -16.128 -11.566 1.00 31.44 H new ATOM 0 HD21 LEU A 69 -2.680 -13.071 -11.937 1.00 10.23 H new ATOM 0 HD22 LEU A 69 -1.808 -14.216 -12.984 1.00 10.23 H new ATOM 0 HD23 LEU A 69 -2.938 -13.041 -13.697 1.00 10.23 H new ATOM 340 N LEU A 70 -2.603 -18.891 -14.154 1.00 51.33 N ATOM 341 CA LEU A 70 -2.978 -20.270 -14.447 1.00 14.55 C ATOM 342 C LEU A 70 -4.457 -20.505 -14.159 1.00 40.42 C ATOM 343 O LEU A 70 -5.107 -19.737 -13.449 1.00 5.25 O ATOM 344 CB LEU A 70 -2.125 -21.236 -13.623 1.00 71.05 C ATOM 345 CG LEU A 70 -0.752 -21.580 -14.201 1.00 2.00 C ATOM 346 CD1 LEU A 70 0.059 -22.393 -13.203 1.00 60.31 C ATOM 347 CD2 LEU A 70 -0.900 -22.337 -15.512 1.00 51.35 C ATOM 0 H LEU A 70 -1.766 -18.794 -13.580 1.00 51.33 H new ATOM 0 HA LEU A 70 -2.801 -20.452 -15.507 1.00 14.55 H new ATOM 0 HB2 LEU A 70 -1.982 -20.807 -12.631 1.00 71.05 H new ATOM 0 HB3 LEU A 70 -2.684 -22.162 -13.493 1.00 71.05 H new ATOM 0 HG LEU A 70 -0.219 -20.650 -14.399 1.00 2.00 H new ATOM 0 HD11 LEU A 70 1.033 -22.629 -13.632 1.00 60.31 H new ATOM 0 HD12 LEU A 70 0.195 -21.816 -12.289 1.00 60.31 H new ATOM 0 HD13 LEU A 70 -0.469 -23.318 -12.973 1.00 60.31 H new ATOM 0 HD21 LEU A 70 0.087 -22.574 -15.909 1.00 51.35 H new ATOM 0 HD22 LEU A 70 -1.452 -23.261 -15.338 1.00 51.35 H new ATOM 0 HD23 LEU A 70 -1.441 -21.720 -16.229 1.00 51.35 H new ATOM 359 N PRO A 71 -5.003 -21.596 -14.718 1.00 63.23 N ATOM 360 CA PRO A 71 -6.411 -21.961 -14.532 1.00 55.22 C ATOM 361 C PRO A 71 -6.707 -22.421 -13.109 1.00 61.51 C ATOM 362 O PRO A 71 -7.862 -22.655 -12.749 1.00 35.51 O ATOM 363 CB PRO A 71 -6.612 -23.112 -15.520 1.00 23.24 C ATOM 364 CG PRO A 71 -5.256 -23.701 -15.697 1.00 53.10 C ATOM 365 CD PRO A 71 -4.287 -22.557 -15.573 1.00 73.50 C ATOM 0 HA PRO A 71 -7.078 -21.115 -14.701 1.00 55.22 H new ATOM 0 HB2 PRO A 71 -7.316 -23.848 -15.132 1.00 23.24 H new ATOM 0 HB3 PRO A 71 -7.015 -22.754 -16.468 1.00 23.24 H new ATOM 0 HG2 PRO A 71 -5.060 -24.462 -14.942 1.00 53.10 H new ATOM 0 HG3 PRO A 71 -5.165 -24.186 -16.669 1.00 53.10 H new ATOM 0 HD2 PRO A 71 -3.347 -22.874 -15.122 1.00 73.50 H new ATOM 0 HD3 PRO A 71 -4.045 -22.128 -16.545 1.00 73.50 H new ATOM 373 N CYS A 72 -5.658 -22.549 -12.303 1.00 71.12 N ATOM 374 CA CYS A 72 -5.806 -22.983 -10.918 1.00 70.55 C ATOM 375 C CYS A 72 -5.656 -21.805 -9.961 1.00 51.15 C ATOM 376 O CYS A 72 -5.515 -21.988 -8.751 1.00 41.54 O ATOM 377 CB CYS A 72 -4.771 -24.059 -10.586 1.00 4.52 C ATOM 378 SG CYS A 72 -5.078 -25.661 -11.397 1.00 21.22 S ATOM 0 H CYS A 72 -4.696 -22.358 -12.585 1.00 71.12 H new ATOM 0 HA CYS A 72 -6.806 -23.401 -10.799 1.00 70.55 H new ATOM 0 HB2 CYS A 72 -3.784 -23.700 -10.876 1.00 4.52 H new ATOM 0 HB3 CYS A 72 -4.751 -24.208 -9.506 1.00 4.52 H new ATOM 0 HG CYS A 72 -3.961 -26.131 -11.866 1.00 21.22 H new ATOM 383 N LEU A 73 -5.686 -20.595 -10.510 1.00 61.02 N ATOM 384 CA LEU A 73 -5.554 -19.385 -9.706 1.00 5.33 C ATOM 385 C LEU A 73 -4.133 -19.241 -9.170 1.00 73.21 C ATOM 386 O LEU A 73 -3.924 -18.747 -8.061 1.00 64.43 O ATOM 387 CB LEU A 73 -6.550 -19.410 -8.545 1.00 41.20 C ATOM 388 CG LEU A 73 -7.952 -19.926 -8.873 1.00 34.52 C ATOM 389 CD1 LEU A 73 -8.920 -19.593 -7.749 1.00 33.02 C ATOM 390 CD2 LEU A 73 -8.439 -19.341 -10.191 1.00 34.11 C ATOM 0 H LEU A 73 -5.801 -20.426 -11.509 1.00 61.02 H new ATOM 0 HA LEU A 73 -5.771 -18.528 -10.344 1.00 5.33 H new ATOM 0 HB2 LEU A 73 -6.134 -20.028 -7.749 1.00 41.20 H new ATOM 0 HB3 LEU A 73 -6.641 -18.399 -8.149 1.00 41.20 H new ATOM 0 HG LEU A 73 -7.906 -21.010 -8.974 1.00 34.52 H new ATOM 0 HD11 LEU A 73 -9.912 -19.968 -8.000 1.00 33.02 H new ATOM 0 HD12 LEU A 73 -8.579 -20.060 -6.825 1.00 33.02 H new ATOM 0 HD13 LEU A 73 -8.964 -18.512 -7.615 1.00 33.02 H new ATOM 0 HD21 LEU A 73 -9.438 -19.718 -10.410 1.00 34.11 H new ATOM 0 HD22 LEU A 73 -8.470 -18.254 -10.117 1.00 34.11 H new ATOM 0 HD23 LEU A 73 -7.758 -19.631 -10.991 1.00 34.11 H new ATOM 402 N HIS A 74 -3.160 -19.674 -9.964 1.00 41.20 N ATOM 403 CA HIS A 74 -1.757 -19.589 -9.570 1.00 74.33 C ATOM 404 C HIS A 74 -1.064 -18.426 -10.273 1.00 0.23 C ATOM 405 O HIS A 74 -1.580 -17.880 -11.250 1.00 25.31 O ATOM 406 CB HIS A 74 -1.036 -20.899 -9.893 1.00 25.42 C ATOM 407 CG HIS A 74 -1.693 -22.107 -9.298 1.00 44.20 C ATOM 408 ND1 HIS A 74 -1.569 -23.421 -9.600 1.00 75.22 N flip ATOM 409 CD2 HIS A 74 -2.602 -22.037 -8.264 1.00 64.53 C flip ATOM 410 CE1 HIS A 74 -2.396 -24.113 -8.750 1.00 34.21 C flip ATOM 411 NE2 HIS A 74 -3.007 -23.255 -7.953 1.00 21.42 N flip ATOM 0 H HIS A 74 -3.316 -20.087 -10.883 1.00 41.20 H new ATOM 0 HA HIS A 74 -1.716 -19.415 -8.495 1.00 74.33 H new ATOM 0 HB2 HIS A 74 -0.985 -21.019 -10.975 1.00 25.42 H new ATOM 0 HB3 HIS A 74 -0.010 -20.838 -9.531 1.00 25.42 H new ATOM 0 HD2 HIS A 74 -2.932 -21.128 -7.783 1.00 64.53 H new ATOM 0 HE1 HIS A 74 -2.526 -25.185 -8.735 1.00 34.21 H new ATOM 0 HE2 HIS A 74 -3.677 -23.493 -7.222 1.00 21.42 H new ATOM 419 N THR A 75 0.107 -18.052 -9.771 1.00 23.04 N ATOM 420 CA THR A 75 0.870 -16.953 -10.350 1.00 52.33 C ATOM 421 C THR A 75 2.224 -17.432 -10.860 1.00 74.21 C ATOM 422 O THR A 75 3.109 -17.779 -10.074 1.00 70.44 O ATOM 423 CB THR A 75 1.091 -15.822 -9.326 1.00 73.33 C ATOM 424 OG1 THR A 75 -0.142 -15.508 -8.671 1.00 31.31 O ATOM 425 CG2 THR A 75 1.641 -14.578 -10.006 1.00 64.42 C ATOM 0 H THR A 75 0.549 -18.493 -8.965 1.00 23.04 H new ATOM 0 HA THR A 75 0.285 -16.568 -11.186 1.00 52.33 H new ATOM 0 HB THR A 75 1.817 -16.165 -8.588 1.00 73.33 H new ATOM 0 HG1 THR A 75 0.007 -14.790 -8.021 1.00 31.31 H new ATOM 0 HG21 THR A 75 1.789 -13.793 -9.264 1.00 64.42 H new ATOM 0 HG22 THR A 75 2.594 -14.814 -10.480 1.00 64.42 H new ATOM 0 HG23 THR A 75 0.935 -14.234 -10.762 1.00 64.42 H new ATOM 433 N LEU A 76 2.383 -17.448 -12.178 1.00 34.40 N ATOM 434 CA LEU A 76 3.631 -17.885 -12.795 1.00 40.21 C ATOM 435 C LEU A 76 4.208 -16.792 -13.689 1.00 5.30 C ATOM 436 O LEU A 76 3.558 -15.779 -13.948 1.00 51.52 O ATOM 437 CB LEU A 76 3.402 -19.159 -13.610 1.00 12.24 C ATOM 438 CG LEU A 76 3.975 -20.447 -13.017 1.00 11.34 C ATOM 439 CD1 LEU A 76 3.248 -20.813 -11.733 1.00 21.43 C ATOM 440 CD2 LEU A 76 3.886 -21.584 -14.025 1.00 14.23 C ATOM 0 H LEU A 76 1.663 -17.163 -12.842 1.00 34.40 H new ATOM 0 HA LEU A 76 4.347 -18.094 -12.000 1.00 40.21 H new ATOM 0 HB2 LEU A 76 2.329 -19.291 -13.746 1.00 12.24 H new ATOM 0 HB3 LEU A 76 3.834 -19.015 -14.601 1.00 12.24 H new ATOM 0 HG LEU A 76 5.026 -20.279 -12.780 1.00 11.34 H new ATOM 0 HD11 LEU A 76 3.669 -21.732 -11.326 1.00 21.43 H new ATOM 0 HD12 LEU A 76 3.364 -20.008 -11.007 1.00 21.43 H new ATOM 0 HD13 LEU A 76 2.189 -20.962 -11.944 1.00 21.43 H new ATOM 0 HD21 LEU A 76 4.298 -22.493 -13.586 1.00 14.23 H new ATOM 0 HD22 LEU A 76 2.843 -21.752 -14.293 1.00 14.23 H new ATOM 0 HD23 LEU A 76 4.453 -21.323 -14.919 1.00 14.23 H new ATOM 452 N CYS A 77 5.432 -17.006 -14.160 1.00 43.15 N ATOM 453 CA CYS A 77 6.098 -16.040 -15.027 1.00 32.23 C ATOM 454 C CYS A 77 5.998 -16.464 -16.489 1.00 12.03 C ATOM 455 O CYS A 77 5.741 -17.628 -16.793 1.00 5.32 O ATOM 456 CB CYS A 77 7.567 -15.892 -14.626 1.00 61.44 C ATOM 457 SG CYS A 77 8.546 -17.418 -14.811 1.00 71.55 S ATOM 0 H CYS A 77 5.983 -17.840 -13.956 1.00 43.15 H new ATOM 0 HA CYS A 77 5.598 -15.078 -14.911 1.00 32.23 H new ATOM 0 HB2 CYS A 77 8.020 -15.107 -15.231 1.00 61.44 H new ATOM 0 HB3 CYS A 77 7.618 -15.564 -13.588 1.00 61.44 H new ATOM 0 HG CYS A 77 9.774 -17.192 -14.449 1.00 71.55 H new ATOM 462 N SER A 78 6.202 -15.509 -17.390 1.00 13.25 N ATOM 463 CA SER A 78 6.132 -15.781 -18.822 1.00 42.21 C ATOM 464 C SER A 78 6.995 -16.984 -19.189 1.00 53.44 C ATOM 465 O SER A 78 6.517 -17.945 -19.791 1.00 25.10 O ATOM 466 CB SER A 78 6.581 -14.555 -19.618 1.00 42.13 C ATOM 467 OG SER A 78 7.599 -14.892 -20.544 1.00 0.33 O ATOM 0 H SER A 78 6.417 -14.540 -17.155 1.00 13.25 H new ATOM 0 HA SER A 78 5.096 -16.009 -19.073 1.00 42.21 H new ATOM 0 HB2 SER A 78 5.729 -14.130 -20.149 1.00 42.13 H new ATOM 0 HB3 SER A 78 6.946 -13.788 -18.935 1.00 42.13 H new ATOM 0 HG SER A 78 7.867 -14.091 -21.041 1.00 0.33 H new ATOM 473 N GLY A 79 8.271 -16.923 -18.822 1.00 14.42 N ATOM 474 CA GLY A 79 9.182 -18.013 -19.120 1.00 2.33 C ATOM 475 C GLY A 79 8.663 -19.352 -18.635 1.00 40.01 C ATOM 476 O GLY A 79 8.969 -20.392 -19.217 1.00 43.32 O ATOM 0 H GLY A 79 8.691 -16.138 -18.324 1.00 14.42 H new ATOM 0 HA2 GLY A 79 9.348 -18.060 -20.196 1.00 2.33 H new ATOM 0 HA3 GLY A 79 10.148 -17.812 -18.657 1.00 2.33 H new ATOM 480 N CYS A 80 7.876 -19.327 -17.565 1.00 74.13 N ATOM 481 CA CYS A 80 7.315 -20.547 -16.998 1.00 55.40 C ATOM 482 C CYS A 80 6.193 -21.089 -17.879 1.00 11.24 C ATOM 483 O CYS A 80 6.005 -22.302 -17.990 1.00 73.32 O ATOM 484 CB CYS A 80 6.789 -20.285 -15.586 1.00 40.43 C ATOM 485 SG CYS A 80 7.913 -20.830 -14.260 1.00 1.33 S ATOM 0 H CYS A 80 7.612 -18.474 -17.072 1.00 74.13 H new ATOM 0 HA CYS A 80 8.108 -21.293 -16.949 1.00 55.40 H new ATOM 0 HB2 CYS A 80 6.601 -19.217 -15.472 1.00 40.43 H new ATOM 0 HB3 CYS A 80 5.831 -20.792 -15.467 1.00 40.43 H new ATOM 0 HG CYS A 80 7.947 -22.129 -14.227 1.00 1.33 H new ATOM 490 N LEU A 81 5.449 -20.183 -18.504 1.00 74.23 N ATOM 491 CA LEU A 81 4.344 -20.569 -19.376 1.00 33.24 C ATOM 492 C LEU A 81 4.856 -21.298 -20.613 1.00 53.02 C ATOM 493 O LEU A 81 4.297 -22.315 -21.022 1.00 11.11 O ATOM 494 CB LEU A 81 3.542 -19.334 -19.792 1.00 14.30 C ATOM 495 CG LEU A 81 2.175 -19.167 -19.129 1.00 2.33 C ATOM 496 CD1 LEU A 81 1.250 -20.308 -19.517 1.00 44.53 C ATOM 497 CD2 LEU A 81 2.322 -19.089 -17.616 1.00 1.22 C ATOM 0 H LEU A 81 5.590 -19.176 -18.423 1.00 74.23 H new ATOM 0 HA LEU A 81 3.695 -21.246 -18.821 1.00 33.24 H new ATOM 0 HB2 LEU A 81 4.139 -18.448 -19.576 1.00 14.30 H new ATOM 0 HB3 LEU A 81 3.398 -19.366 -20.872 1.00 14.30 H new ATOM 0 HG LEU A 81 1.734 -18.234 -19.481 1.00 2.33 H new ATOM 0 HD11 LEU A 81 0.282 -20.171 -19.035 1.00 44.53 H new ATOM 0 HD12 LEU A 81 1.119 -20.318 -20.599 1.00 44.53 H new ATOM 0 HD13 LEU A 81 1.685 -21.254 -19.196 1.00 44.53 H new ATOM 0 HD21 LEU A 81 1.339 -18.970 -17.161 1.00 1.22 H new ATOM 0 HD22 LEU A 81 2.784 -20.005 -17.248 1.00 1.22 H new ATOM 0 HD23 LEU A 81 2.948 -18.236 -17.355 1.00 1.22 H new ATOM 509 N GLU A 82 5.926 -20.773 -21.203 1.00 51.22 N ATOM 510 CA GLU A 82 6.514 -21.375 -22.394 1.00 5.33 C ATOM 511 C GLU A 82 7.348 -22.600 -22.027 1.00 72.53 C ATOM 512 O GLU A 82 7.213 -23.660 -22.637 1.00 64.12 O ATOM 513 CB GLU A 82 7.383 -20.356 -23.132 1.00 33.52 C ATOM 514 CG GLU A 82 7.416 -20.562 -24.638 1.00 42.42 C ATOM 515 CD GLU A 82 7.914 -19.339 -25.383 1.00 31.41 C ATOM 516 OE1 GLU A 82 7.683 -18.213 -24.896 1.00 51.24 O1- ATOM 517 OE2 GLU A 82 8.535 -19.508 -26.453 1.00 32.33 O ATOM 0 H GLU A 82 6.403 -19.933 -20.876 1.00 51.22 H new ATOM 0 HA GLU A 82 5.702 -21.691 -23.049 1.00 5.33 H new ATOM 0 HB2 GLU A 82 7.013 -19.353 -22.919 1.00 33.52 H new ATOM 0 HB3 GLU A 82 8.400 -20.410 -22.744 1.00 33.52 H new ATOM 0 HG2 GLU A 82 8.058 -21.411 -24.871 1.00 42.42 H new ATOM 0 HG3 GLU A 82 6.415 -20.814 -24.989 1.00 42.42 H new ATOM 524 N ALA A 83 8.210 -22.445 -21.028 1.00 22.03 N ATOM 525 CA ALA A 83 9.065 -23.536 -20.580 1.00 12.22 C ATOM 526 C ALA A 83 8.239 -24.668 -19.977 1.00 72.44 C ATOM 527 O ALA A 83 8.354 -25.821 -20.390 1.00 14.22 O ATOM 528 CB ALA A 83 10.084 -23.028 -19.571 1.00 34.22 C ATOM 0 H ALA A 83 8.335 -21.573 -20.513 1.00 22.03 H new ATOM 0 HA ALA A 83 9.595 -23.930 -21.447 1.00 12.22 H new ATOM 0 HB1 ALA A 83 10.716 -23.854 -19.245 1.00 34.22 H new ATOM 0 HB2 ALA A 83 10.702 -22.259 -20.034 1.00 34.22 H new ATOM 0 HB3 ALA A 83 9.565 -22.607 -18.710 1.00 34.22 H new ATOM 534 N SER A 84 7.408 -24.330 -18.996 1.00 72.32 N ATOM 535 CA SER A 84 6.566 -25.318 -18.332 1.00 44.33 C ATOM 536 C SER A 84 5.294 -25.574 -19.134 1.00 12.43 C ATOM 537 O SER A 84 4.351 -26.194 -18.642 1.00 63.40 O ATOM 538 CB SER A 84 6.208 -24.848 -16.921 1.00 14.11 C ATOM 539 OG SER A 84 4.894 -24.320 -16.878 1.00 53.33 O ATOM 0 H SER A 84 7.300 -23.379 -18.643 1.00 72.32 H new ATOM 0 HA SER A 84 7.126 -26.251 -18.265 1.00 44.33 H new ATOM 0 HB2 SER A 84 6.291 -25.682 -16.224 1.00 14.11 H new ATOM 0 HB3 SER A 84 6.919 -24.089 -16.596 1.00 14.11 H new ATOM 0 HG SER A 84 4.904 -23.392 -17.194 1.00 53.33 H new ATOM 545 N GLY A 85 5.275 -25.092 -20.373 1.00 50.03 N ATOM 546 CA GLY A 85 4.115 -25.277 -21.223 1.00 74.04 C ATOM 547 C GLY A 85 2.810 -25.122 -20.467 1.00 52.42 C ATOM 548 O GLY A 85 1.896 -25.932 -20.619 1.00 62.41 O ATOM 0 H GLY A 85 6.043 -24.577 -20.803 1.00 50.03 H new ATOM 0 HA2 GLY A 85 4.147 -24.554 -22.038 1.00 74.04 H new ATOM 0 HA3 GLY A 85 4.154 -26.268 -21.675 1.00 74.04 H new ATOM 552 N MET A 86 2.723 -24.079 -19.648 1.00 34.54 N ATOM 553 CA MET A 86 1.521 -23.821 -18.865 1.00 13.24 C ATOM 554 C MET A 86 1.327 -24.893 -17.798 1.00 52.21 C ATOM 555 O MET A 86 0.199 -25.284 -17.495 1.00 42.24 O ATOM 556 CB MET A 86 0.294 -23.765 -19.777 1.00 51.13 C ATOM 557 CG MET A 86 0.561 -23.091 -21.113 1.00 30.02 C ATOM 558 SD MET A 86 -0.810 -22.053 -21.654 1.00 53.03 S ATOM 559 CE MET A 86 -1.847 -23.260 -22.474 1.00 45.25 C ATOM 0 H MET A 86 3.471 -23.399 -19.510 1.00 34.54 H new ATOM 0 HA MET A 86 1.640 -22.857 -18.370 1.00 13.24 H new ATOM 0 HB2 MET A 86 -0.062 -24.779 -19.956 1.00 51.13 H new ATOM 0 HB3 MET A 86 -0.506 -23.232 -19.264 1.00 51.13 H new ATOM 0 HG2 MET A 86 1.463 -22.484 -21.035 1.00 30.02 H new ATOM 0 HG3 MET A 86 0.754 -23.853 -21.868 1.00 30.02 H new ATOM 0 HE1 MET A 86 -2.739 -22.769 -22.864 1.00 45.25 H new ATOM 0 HE2 MET A 86 -1.295 -23.715 -23.296 1.00 45.25 H new ATOM 0 HE3 MET A 86 -2.140 -24.032 -21.762 1.00 45.25 H new ATOM 569 N GLN A 87 2.433 -25.366 -17.231 1.00 41.51 N ATOM 570 CA GLN A 87 2.382 -26.394 -16.199 1.00 40.04 C ATOM 571 C GLN A 87 1.663 -25.882 -14.955 1.00 23.31 C ATOM 572 O GLN A 87 0.993 -24.850 -14.993 1.00 74.24 O ATOM 573 CB GLN A 87 3.796 -26.849 -15.833 1.00 51.30 C ATOM 574 CG GLN A 87 3.918 -28.351 -15.629 1.00 3.43 C ATOM 575 CD GLN A 87 5.040 -28.721 -14.678 1.00 4.24 C ATOM 576 OE1 GLN A 87 6.195 -28.850 -15.084 1.00 2.32 O ATOM 577 NE2 GLN A 87 4.704 -28.894 -13.405 1.00 53.13 N ATOM 0 H GLN A 87 3.374 -25.053 -17.469 1.00 41.51 H new ATOM 0 HA GLN A 87 1.825 -27.243 -16.595 1.00 40.04 H new ATOM 0 HB2 GLN A 87 4.483 -26.541 -16.621 1.00 51.30 H new ATOM 0 HB3 GLN A 87 4.108 -26.340 -14.921 1.00 51.30 H new ATOM 0 HG2 GLN A 87 2.976 -28.739 -15.242 1.00 3.43 H new ATOM 0 HG3 GLN A 87 4.089 -28.832 -16.592 1.00 3.43 H new ATOM 0 HE21 GLN A 87 3.734 -28.777 -13.113 1.00 53.13 H new ATOM 0 HE22 GLN A 87 5.416 -29.144 -12.719 1.00 53.13 H new ATOM 586 N CYS A 88 1.804 -26.612 -13.853 1.00 12.41 N ATOM 587 CA CYS A 88 1.168 -26.233 -12.598 1.00 24.20 C ATOM 588 C CYS A 88 2.071 -26.554 -11.411 1.00 10.21 C ATOM 589 O CYS A 88 1.820 -27.481 -10.640 1.00 45.32 O ATOM 590 CB CYS A 88 -0.172 -26.956 -12.443 1.00 52.14 C ATOM 591 SG CYS A 88 -1.588 -25.845 -12.158 1.00 5.41 S ATOM 0 H CYS A 88 2.354 -27.470 -13.805 1.00 12.41 H new ATOM 0 HA CYS A 88 0.994 -25.157 -12.619 1.00 24.20 H new ATOM 0 HB2 CYS A 88 -0.361 -27.545 -13.341 1.00 52.14 H new ATOM 0 HB3 CYS A 88 -0.101 -27.657 -11.611 1.00 52.14 H new ATOM 0 HG CYS A 88 -1.334 -25.068 -11.147 1.00 5.41 H new ATOM 596 N PRO A 89 3.149 -25.770 -11.260 1.00 55.04 N ATOM 597 CA PRO A 89 4.112 -25.951 -10.168 1.00 1.44 C ATOM 598 C PRO A 89 3.527 -25.575 -8.811 1.00 12.10 C ATOM 599 O PRO A 89 3.737 -26.274 -7.820 1.00 54.21 O ATOM 600 CB PRO A 89 5.251 -25.000 -10.541 1.00 11.11 C ATOM 601 CG PRO A 89 4.612 -23.954 -11.387 1.00 42.22 C ATOM 602 CD PRO A 89 3.511 -24.648 -12.141 1.00 62.02 C ATOM 0 HA PRO A 89 4.422 -26.991 -10.065 1.00 1.44 H new ATOM 0 HB2 PRO A 89 5.710 -24.565 -9.653 1.00 11.11 H new ATOM 0 HB3 PRO A 89 6.039 -25.521 -11.084 1.00 11.11 H new ATOM 0 HG2 PRO A 89 4.215 -23.145 -10.774 1.00 42.22 H new ATOM 0 HG3 PRO A 89 5.335 -23.510 -12.072 1.00 42.22 H new ATOM 0 HD2 PRO A 89 2.664 -23.985 -12.316 1.00 62.02 H new ATOM 0 HD3 PRO A 89 3.850 -24.996 -13.117 1.00 62.02 H new ATOM 610 N ILE A 90 2.793 -24.469 -8.774 1.00 11.12 N ATOM 611 CA ILE A 90 2.176 -24.003 -7.539 1.00 5.13 C ATOM 612 C ILE A 90 1.138 -24.998 -7.032 1.00 44.54 C ATOM 613 O ILE A 90 0.716 -24.939 -5.877 1.00 34.43 O ATOM 614 CB ILE A 90 1.505 -22.630 -7.727 1.00 4.42 C ATOM 615 CG1 ILE A 90 2.436 -21.683 -8.487 1.00 63.44 C ATOM 616 CG2 ILE A 90 1.123 -22.037 -6.380 1.00 32.34 C ATOM 617 CD1 ILE A 90 3.809 -21.557 -7.865 1.00 22.01 C ATOM 0 H ILE A 90 2.611 -23.878 -9.585 1.00 11.12 H new ATOM 0 HA ILE A 90 2.976 -23.910 -6.804 1.00 5.13 H new ATOM 0 HB ILE A 90 0.596 -22.764 -8.313 1.00 4.42 H new ATOM 0 HG12 ILE A 90 2.542 -22.036 -9.513 1.00 63.44 H new ATOM 0 HG13 ILE A 90 1.976 -20.696 -8.536 1.00 63.44 H new ATOM 0 HG21 ILE A 90 0.650 -21.067 -6.531 1.00 32.34 H new ATOM 0 HG22 ILE A 90 0.427 -22.705 -5.873 1.00 32.34 H new ATOM 0 HG23 ILE A 90 2.018 -21.914 -5.770 1.00 32.34 H new ATOM 0 HD11 ILE A 90 4.415 -20.870 -8.456 1.00 22.01 H new ATOM 0 HD12 ILE A 90 3.714 -21.174 -6.849 1.00 22.01 H new ATOM 0 HD13 ILE A 90 4.289 -22.535 -7.841 1.00 22.01 H new