USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 245 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 1 ALA N :NH3+ -174:sc= 1.22 (180deg=1.1) USER MOD Single : A 4 ASN : amide:sc= -0.183 K(o=-0.18,f=-1.4) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 168:sc= 1.78 (180deg=1.59) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0.484 K(o=0.48,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 20.972 13.980 22.294 1.00 0.00 N ATOM 2 CA ALA A 1 20.805 14.990 23.347 1.00 0.00 C ATOM 3 C ALA A 1 21.389 16.320 22.880 1.00 0.00 C ATOM 4 O ALA A 1 22.539 16.370 22.451 1.00 0.00 O ATOM 5 CB ALA A 1 21.435 14.532 24.666 1.00 0.00 C ATOM 0 H1 ALA A 1 20.485 13.104 22.572 1.00 0.00 H new ATOM 0 H2 ALA A 1 20.566 14.335 21.405 1.00 0.00 H new ATOM 0 H3 ALA A 1 21.984 13.784 22.158 1.00 0.00 H new ATOM 0 HA ALA A 1 19.740 15.125 23.537 1.00 0.00 H new ATOM 0 HB1 ALA A 1 21.293 15.303 25.424 1.00 0.00 H new ATOM 0 HB2 ALA A 1 20.959 13.608 24.995 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.501 14.359 24.519 1.00 0.00 H new ATOM 13 N PHE A 2 20.598 17.396 22.933 1.00 0.00 N ATOM 14 CA PHE A 2 20.986 18.719 22.426 1.00 0.00 C ATOM 15 C PHE A 2 22.055 19.423 23.284 1.00 0.00 C ATOM 16 O PHE A 2 22.062 19.294 24.514 1.00 0.00 O ATOM 17 CB PHE A 2 19.733 19.596 22.285 1.00 0.00 C ATOM 18 CG PHE A 2 18.616 18.940 21.488 1.00 0.00 C ATOM 19 CD1 PHE A 2 17.487 18.413 22.144 1.00 0.00 C ATOM 20 CD2 PHE A 2 18.727 18.811 20.092 1.00 0.00 C ATOM 21 CE1 PHE A 2 16.478 17.774 21.406 1.00 0.00 C ATOM 22 CE2 PHE A 2 17.714 18.177 19.352 1.00 0.00 C ATOM 23 CZ PHE A 2 16.584 17.662 20.010 1.00 0.00 C ATOM 0 H PHE A 2 19.660 17.374 23.333 1.00 0.00 H new ATOM 0 HA PHE A 2 21.450 18.566 21.452 1.00 0.00 H new ATOM 0 HB2 PHE A 2 19.361 19.845 23.279 1.00 0.00 H new ATOM 0 HB3 PHE A 2 20.009 20.534 21.803 1.00 0.00 H new ATOM 0 HD1 PHE A 2 17.397 18.500 23.217 1.00 0.00 H new ATOM 0 HD2 PHE A 2 19.597 19.202 19.585 1.00 0.00 H new ATOM 0 HE1 PHE A 2 15.616 17.367 21.914 1.00 0.00 H new ATOM 0 HE2 PHE A 2 17.804 18.086 18.280 1.00 0.00 H new ATOM 0 HZ PHE A 2 15.800 17.182 19.444 1.00 0.00 H new ATOM 33 N CYS A 3 22.937 20.197 22.640 1.00 0.00 N ATOM 34 CA CYS A 3 23.885 21.103 23.302 1.00 0.00 C ATOM 35 C CYS A 3 23.193 22.394 23.790 1.00 0.00 C ATOM 36 O CYS A 3 22.241 22.878 23.173 1.00 0.00 O ATOM 37 CB CYS A 3 25.068 21.386 22.357 1.00 0.00 C ATOM 38 SG CYS A 3 24.669 22.227 20.796 1.00 0.00 S ATOM 0 H CYS A 3 23.014 20.212 21.623 1.00 0.00 H new ATOM 0 HA CYS A 3 24.275 20.620 24.198 1.00 0.00 H new ATOM 0 HB2 CYS A 3 25.798 21.991 22.895 1.00 0.00 H new ATOM 0 HB3 CYS A 3 25.552 20.438 22.121 1.00 0.00 H new ATOM 43 N ASN A 4 23.690 22.981 24.886 1.00 0.00 N ATOM 44 CA ASN A 4 23.163 24.208 25.515 1.00 0.00 C ATOM 45 C ASN A 4 23.654 25.508 24.829 1.00 0.00 C ATOM 46 O ASN A 4 23.996 26.486 25.494 1.00 0.00 O ATOM 47 CB ASN A 4 23.460 24.176 27.032 1.00 0.00 C ATOM 48 CG ASN A 4 24.905 24.492 27.406 1.00 0.00 C ATOM 49 OD1 ASN A 4 25.840 24.171 26.685 1.00 0.00 O ATOM 50 ND2 ASN A 4 25.136 25.123 28.531 1.00 0.00 N ATOM 0 H ASN A 4 24.499 22.604 25.380 1.00 0.00 H new ATOM 0 HA ASN A 4 22.082 24.224 25.375 1.00 0.00 H new ATOM 0 HB2 ASN A 4 22.805 24.890 27.532 1.00 0.00 H new ATOM 0 HB3 ASN A 4 23.207 23.188 27.417 1.00 0.00 H new ATOM 0 HD21 ASN A 4 26.093 25.345 28.804 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.358 25.392 29.134 1.00 0.00 H new ATOM 57 N LEU A 5 23.728 25.516 23.496 1.00 0.00 N ATOM 58 CA LEU A 5 24.365 26.545 22.663 1.00 0.00 C ATOM 59 C LEU A 5 24.022 27.994 23.079 1.00 0.00 C ATOM 60 O LEU A 5 24.929 28.807 23.263 1.00 0.00 O ATOM 61 CB LEU A 5 23.976 26.253 21.200 1.00 0.00 C ATOM 62 CG LEU A 5 25.035 26.631 20.149 1.00 0.00 C ATOM 63 CD1 LEU A 5 24.540 26.169 18.781 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.316 28.131 20.060 1.00 0.00 C ATOM 0 H LEU A 5 23.324 24.765 22.936 1.00 0.00 H new ATOM 0 HA LEU A 5 25.445 26.489 22.797 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.757 25.189 21.105 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.055 26.789 20.972 1.00 0.00 H new ATOM 0 HG LEU A 5 25.963 26.146 20.453 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.277 26.428 18.021 1.00 0.00 H new ATOM 0 HD12 LEU A 5 24.394 25.089 18.792 1.00 0.00 H new ATOM 0 HD13 LEU A 5 23.594 26.660 18.551 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.073 28.315 19.297 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.399 28.658 19.796 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.677 28.491 21.023 1.00 0.00 H new ATOM 76 N ARG A 6 22.740 28.312 23.311 1.00 0.00 N ATOM 77 CA ARG A 6 22.305 29.665 23.724 1.00 0.00 C ATOM 78 C ARG A 6 22.843 30.080 25.099 1.00 0.00 C ATOM 79 O ARG A 6 23.232 31.236 25.267 1.00 0.00 O ATOM 80 CB ARG A 6 20.770 29.774 23.686 1.00 0.00 C ATOM 81 CG ARG A 6 20.203 30.236 22.330 1.00 0.00 C ATOM 82 CD ARG A 6 20.560 29.362 21.120 1.00 0.00 C ATOM 83 NE ARG A 6 20.057 27.989 21.275 1.00 0.00 N ATOM 84 CZ ARG A 6 20.081 27.027 20.374 1.00 0.00 C ATOM 85 NH1 ARG A 6 20.580 27.183 19.183 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 19.593 25.866 20.685 1.00 0.00 N ATOM 0 H ARG A 6 21.974 27.645 23.220 1.00 0.00 H new ATOM 0 HA ARG A 6 22.734 30.361 23.003 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.342 28.803 23.934 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.447 30.472 24.459 1.00 0.00 H new ATOM 0 HG2 ARG A 6 19.117 30.285 22.410 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.555 31.250 22.138 1.00 0.00 H new ATOM 0 HD2 ARG A 6 20.141 29.803 20.216 1.00 0.00 H new ATOM 0 HD3 ARG A 6 21.642 29.341 20.993 1.00 0.00 H new ATOM 0 HE ARG A 6 19.645 27.755 22.178 1.00 0.00 H new ATOM 0 HH11 ARG A 6 20.977 28.082 18.910 1.00 0.00 H new ATOM 0 HH12 ARG A 6 20.574 26.406 18.522 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.200 25.710 21.613 1.00 0.00 H new ATOM 0 HH22 ARG A 6 19.602 25.109 20.001 1.00 0.00 H new ATOM 100 N ARG A 7 22.910 29.164 26.069 1.00 0.00 N ATOM 101 CA ARG A 7 23.535 29.408 27.390 1.00 0.00 C ATOM 102 C ARG A 7 25.069 29.385 27.324 1.00 0.00 C ATOM 103 O ARG A 7 25.735 30.132 28.038 1.00 0.00 O ATOM 104 CB ARG A 7 22.973 28.410 28.419 1.00 0.00 C ATOM 105 CG ARG A 7 21.486 28.699 28.694 1.00 0.00 C ATOM 106 CD ARG A 7 20.824 27.642 29.584 1.00 0.00 C ATOM 107 NE ARG A 7 19.363 27.829 29.599 1.00 0.00 N ATOM 108 CZ ARG A 7 18.442 26.914 29.834 1.00 0.00 C ATOM 109 NH1 ARG A 7 18.699 25.739 30.316 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 17.194 27.157 29.584 1.00 0.00 N ATOM 0 H ARG A 7 22.532 28.222 25.968 1.00 0.00 H new ATOM 0 HA ARG A 7 23.277 30.416 27.714 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.089 27.392 28.048 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.540 28.477 29.347 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.393 29.676 29.169 1.00 0.00 H new ATOM 0 HG3 ARG A 7 20.951 28.754 27.746 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.066 26.645 29.217 1.00 0.00 H new ATOM 0 HD3 ARG A 7 21.217 27.713 30.598 1.00 0.00 H new ATOM 0 HE ARG A 7 19.025 28.772 29.406 1.00 0.00 H new ATOM 0 HH11 ARG A 7 19.660 25.477 30.537 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.940 25.076 30.475 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.917 28.061 29.202 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.489 26.444 29.769 1.00 0.00 H new ATOM 124 N CYS A 8 25.643 28.613 26.409 1.00 0.00 N ATOM 125 CA CYS A 8 27.081 28.556 26.150 1.00 0.00 C ATOM 126 C CYS A 8 27.642 29.880 25.583 1.00 0.00 C ATOM 127 O CYS A 8 28.644 30.379 26.096 1.00 0.00 O ATOM 128 CB CYS A 8 27.311 27.368 25.213 1.00 0.00 C ATOM 129 SG CYS A 8 29.024 26.977 24.805 1.00 0.00 S ATOM 0 H CYS A 8 25.106 27.989 25.807 1.00 0.00 H new ATOM 0 HA CYS A 8 27.628 28.417 27.083 1.00 0.00 H new ATOM 0 HB2 CYS A 8 26.859 26.485 25.666 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.775 27.559 24.283 1.00 0.00 H new ATOM 134 N GLU A 9 26.964 30.512 24.610 1.00 0.00 N ATOM 135 CA GLU A 9 27.399 31.789 23.992 1.00 0.00 C ATOM 136 C GLU A 9 27.324 33.031 24.920 1.00 0.00 C ATOM 137 O GLU A 9 27.665 34.151 24.520 1.00 0.00 O ATOM 138 CB GLU A 9 26.631 32.041 22.682 1.00 0.00 C ATOM 139 CG GLU A 9 25.145 32.406 22.847 1.00 0.00 C ATOM 140 CD GLU A 9 24.487 32.981 21.581 1.00 0.00 C ATOM 141 OE1 GLU A 9 25.171 33.510 20.677 1.00 0.00 O ATOM 142 OE2 GLU A 9 23.226 32.964 21.538 1.00 0.00 O1- ATOM 0 H GLU A 9 26.091 30.153 24.223 1.00 0.00 H new ATOM 0 HA GLU A 9 28.461 31.658 23.786 1.00 0.00 H new ATOM 0 HB2 GLU A 9 27.127 32.846 22.139 1.00 0.00 H new ATOM 0 HB3 GLU A 9 26.701 31.147 22.062 1.00 0.00 H new ATOM 0 HG2 GLU A 9 24.597 31.515 23.154 1.00 0.00 H new ATOM 0 HG3 GLU A 9 25.049 33.133 23.653 1.00 0.00 H new ATOM 149 N LEU A 10 26.800 32.848 26.135 1.00 0.00 N ATOM 150 CA LEU A 10 26.824 33.818 27.242 1.00 0.00 C ATOM 151 C LEU A 10 27.672 33.356 28.446 1.00 0.00 C ATOM 152 O LEU A 10 28.294 34.189 29.109 1.00 0.00 O ATOM 153 CB LEU A 10 25.387 34.259 27.596 1.00 0.00 C ATOM 154 CG LEU A 10 24.406 33.187 28.113 1.00 0.00 C ATOM 155 CD1 LEU A 10 24.522 32.915 29.615 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.969 33.637 27.860 1.00 0.00 C ATOM 0 H LEU A 10 26.325 31.982 26.389 1.00 0.00 H new ATOM 0 HA LEU A 10 27.351 34.709 26.901 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.455 35.042 28.352 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.948 34.712 26.707 1.00 0.00 H new ATOM 0 HG LEU A 10 24.663 32.275 27.574 1.00 0.00 H new ATOM 0 HD11 LEU A 10 23.801 32.150 29.903 1.00 0.00 H new ATOM 0 HD12 LEU A 10 25.530 32.569 29.845 1.00 0.00 H new ATOM 0 HD13 LEU A 10 24.319 33.832 30.168 1.00 0.00 H new ATOM 0 HD21 LEU A 10 22.280 32.877 28.227 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.785 34.576 28.382 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.816 33.780 26.790 1.00 0.00 H new ATOM 168 N SER A 11 27.796 32.048 28.691 1.00 0.00 N ATOM 169 CA SER A 11 28.622 31.495 29.776 1.00 0.00 C ATOM 170 C SER A 11 30.121 31.561 29.446 1.00 0.00 C ATOM 171 O SER A 11 30.907 32.108 30.224 1.00 0.00 O ATOM 172 CB SER A 11 28.178 30.064 30.103 1.00 0.00 C ATOM 173 OG SER A 11 28.995 29.535 31.128 1.00 0.00 O ATOM 0 H SER A 11 27.322 31.334 28.138 1.00 0.00 H new ATOM 0 HA SER A 11 28.472 32.112 30.662 1.00 0.00 H new ATOM 0 HB2 SER A 11 27.134 30.060 30.418 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.245 29.439 29.212 1.00 0.00 H new ATOM 0 HG SER A 11 28.708 28.621 31.336 1.00 0.00 H new ATOM 179 N CYS A 12 30.517 31.102 28.249 1.00 0.00 N ATOM 180 CA CYS A 12 31.891 31.233 27.750 1.00 0.00 C ATOM 181 C CYS A 12 32.265 32.678 27.366 1.00 0.00 C ATOM 182 O CYS A 12 33.444 33.032 27.424 1.00 0.00 O ATOM 183 CB CYS A 12 32.120 30.254 26.592 1.00 0.00 C ATOM 184 SG CYS A 12 32.422 28.552 27.149 1.00 0.00 S ATOM 0 H CYS A 12 29.890 30.628 27.599 1.00 0.00 H new ATOM 0 HA CYS A 12 32.562 30.974 28.569 1.00 0.00 H new ATOM 0 HB2 CYS A 12 31.250 30.266 25.936 1.00 0.00 H new ATOM 0 HB3 CYS A 12 32.970 30.593 26.000 1.00 0.00 H new ATOM 189 N ARG A 13 31.281 33.556 27.103 1.00 0.00 N ATOM 190 CA ARG A 13 31.516 35.007 26.940 1.00 0.00 C ATOM 191 C ARG A 13 32.124 35.609 28.209 1.00 0.00 C ATOM 192 O ARG A 13 33.014 36.452 28.115 1.00 0.00 O ATOM 193 CB ARG A 13 30.203 35.705 26.532 1.00 0.00 C ATOM 194 CG ARG A 13 30.236 37.247 26.479 1.00 0.00 C ATOM 195 CD ARG A 13 31.174 37.856 25.428 1.00 0.00 C ATOM 196 NE ARG A 13 30.698 37.603 24.056 1.00 0.00 N ATOM 197 CZ ARG A 13 30.874 38.364 22.993 1.00 0.00 C ATOM 198 NH1 ARG A 13 31.557 39.471 22.986 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 30.341 38.016 21.864 1.00 0.00 N ATOM 0 H ARG A 13 30.304 33.284 26.997 1.00 0.00 H new ATOM 0 HA ARG A 13 32.241 35.167 26.142 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.910 35.335 25.549 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.423 35.403 27.232 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.225 37.608 26.290 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.529 37.620 27.460 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.255 38.931 25.592 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.174 37.439 25.548 1.00 0.00 H new ATOM 0 HE ARG A 13 30.172 36.741 23.912 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.000 39.802 23.843 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.650 40.008 22.124 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.790 37.160 21.802 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.472 38.599 21.037 1.00 0.00 H new ATOM 213 N SER A 14 31.743 35.108 29.387 1.00 0.00 N ATOM 214 CA SER A 14 32.346 35.521 30.660 1.00 0.00 C ATOM 215 C SER A 14 33.792 35.018 30.859 1.00 0.00 C ATOM 216 O SER A 14 34.566 35.626 31.604 1.00 0.00 O ATOM 217 CB SER A 14 31.436 35.087 31.815 1.00 0.00 C ATOM 218 OG SER A 14 31.825 35.728 33.012 1.00 0.00 O ATOM 0 H SER A 14 31.010 34.406 29.487 1.00 0.00 H new ATOM 0 HA SER A 14 32.429 36.608 30.642 1.00 0.00 H new ATOM 0 HB2 SER A 14 30.400 35.333 31.583 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.487 34.005 31.940 1.00 0.00 H new ATOM 0 HG SER A 14 31.236 35.444 33.742 1.00 0.00 H new ATOM 224 N LEU A 15 34.196 33.938 30.169 1.00 0.00 N ATOM 225 CA LEU A 15 35.569 33.400 30.149 1.00 0.00 C ATOM 226 C LEU A 15 36.479 34.038 29.078 1.00 0.00 C ATOM 227 O LEU A 15 37.701 33.953 29.189 1.00 0.00 O ATOM 228 CB LEU A 15 35.536 31.876 29.909 1.00 0.00 C ATOM 229 CG LEU A 15 34.713 31.034 30.899 1.00 0.00 C ATOM 230 CD1 LEU A 15 34.798 29.561 30.493 1.00 0.00 C ATOM 231 CD2 LEU A 15 35.217 31.168 32.336 1.00 0.00 C ATOM 0 H LEU A 15 33.555 33.396 29.590 1.00 0.00 H new ATOM 0 HA LEU A 15 35.992 33.644 31.123 1.00 0.00 H new ATOM 0 HB2 LEU A 15 35.146 31.699 28.907 1.00 0.00 H new ATOM 0 HB3 LEU A 15 36.562 31.508 29.922 1.00 0.00 H new ATOM 0 HG LEU A 15 33.687 31.399 30.864 1.00 0.00 H new ATOM 0 HD11 LEU A 15 34.217 28.957 31.190 1.00 0.00 H new ATOM 0 HD12 LEU A 15 34.399 29.437 29.486 1.00 0.00 H new ATOM 0 HD13 LEU A 15 35.839 29.238 30.513 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.603 30.555 32.996 1.00 0.00 H new ATOM 0 HD22 LEU A 15 36.253 30.834 32.391 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.155 32.211 32.648 1.00 0.00 H new ATOM 243 N GLY A 16 35.904 34.645 28.034 1.00 0.00 N ATOM 244 CA GLY A 16 36.641 35.164 26.872 1.00 0.00 C ATOM 245 C GLY A 16 36.679 34.229 25.654 1.00 0.00 C ATOM 246 O GLY A 16 37.591 34.336 24.837 1.00 0.00 O ATOM 0 H GLY A 16 34.897 34.793 27.970 1.00 0.00 H new ATOM 0 HA2 GLY A 16 36.193 36.111 26.570 1.00 0.00 H new ATOM 0 HA3 GLY A 16 37.665 35.379 27.177 1.00 0.00 H new ATOM 250 N LEU A 17 35.725 33.296 25.533 1.00 0.00 N ATOM 251 CA LEU A 17 35.594 32.345 24.422 1.00 0.00 C ATOM 252 C LEU A 17 34.228 32.451 23.729 1.00 0.00 C ATOM 253 O LEU A 17 33.213 32.736 24.366 1.00 0.00 O ATOM 254 CB LEU A 17 35.848 30.908 24.923 1.00 0.00 C ATOM 255 CG LEU A 17 37.284 30.683 25.421 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.438 30.877 26.932 1.00 0.00 C ATOM 257 CD2 LEU A 17 37.798 29.281 25.104 1.00 0.00 C ATOM 0 H LEU A 17 34.994 33.179 26.235 1.00 0.00 H new ATOM 0 HA LEU A 17 36.347 32.599 23.676 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.151 30.684 25.731 1.00 0.00 H new ATOM 0 HB3 LEU A 17 35.637 30.207 24.116 1.00 0.00 H new ATOM 0 HG LEU A 17 37.865 31.437 24.889 1.00 0.00 H new ATOM 0 HD11 LEU A 17 38.476 30.703 27.217 1.00 0.00 H new ATOM 0 HD12 LEU A 17 37.154 31.895 27.199 1.00 0.00 H new ATOM 0 HD13 LEU A 17 36.794 30.171 27.457 1.00 0.00 H new ATOM 0 HD21 LEU A 17 38.817 29.174 25.477 1.00 0.00 H new ATOM 0 HD22 LEU A 17 37.157 28.541 25.583 1.00 0.00 H new ATOM 0 HD23 LEU A 17 37.788 29.125 24.025 1.00 0.00 H new ATOM 269 N LEU A 18 34.194 32.193 22.421 1.00 0.00 N ATOM 270 CA LEU A 18 32.974 32.039 21.624 1.00 0.00 C ATOM 271 C LEU A 18 32.308 30.678 21.853 1.00 0.00 C ATOM 272 O LEU A 18 32.994 29.656 21.868 1.00 0.00 O ATOM 273 CB LEU A 18 33.310 32.182 20.131 1.00 0.00 C ATOM 274 CG LEU A 18 33.517 33.623 19.647 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.978 33.583 18.193 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.216 34.431 19.688 1.00 0.00 C ATOM 0 H LEU A 18 35.043 32.082 21.867 1.00 0.00 H new ATOM 0 HA LEU A 18 32.278 32.817 21.938 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.215 31.611 19.922 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.506 31.731 19.549 1.00 0.00 H new ATOM 0 HG LEU A 18 34.249 34.094 20.303 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.130 34.600 17.832 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.914 33.029 18.123 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.219 33.091 17.584 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.406 35.445 19.337 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.474 33.958 19.045 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.841 34.465 20.711 1.00 0.00 H new ATOM 288 N GLY A 19 30.977 30.664 21.956 1.00 0.00 N ATOM 289 CA GLY A 19 30.164 29.445 21.972 1.00 0.00 C ATOM 290 C GLY A 19 29.969 28.849 20.571 1.00 0.00 C ATOM 291 O GLY A 19 29.551 29.544 19.636 1.00 0.00 O ATOM 0 H GLY A 19 30.423 31.517 22.032 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.639 28.704 22.615 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.190 29.668 22.407 1.00 0.00 H new ATOM 295 N LYS A 20 30.252 27.549 20.440 1.00 0.00 N ATOM 296 CA LYS A 20 30.234 26.772 19.185 1.00 0.00 C ATOM 297 C LYS A 20 29.729 25.343 19.424 1.00 0.00 C ATOM 298 O LYS A 20 30.000 24.768 20.475 1.00 0.00 O ATOM 299 CB LYS A 20 31.663 26.747 18.603 1.00 0.00 C ATOM 300 CG LYS A 20 31.689 26.769 17.066 1.00 0.00 C ATOM 301 CD LYS A 20 31.639 28.205 16.534 1.00 0.00 C ATOM 302 CE LYS A 20 33.017 28.872 16.673 1.00 0.00 C ATOM 303 NZ LYS A 20 32.996 30.293 16.264 1.00 0.00 N1+ ATOM 0 H LYS A 20 30.513 26.977 21.243 1.00 0.00 H new ATOM 0 HA LYS A 20 29.551 27.245 18.479 1.00 0.00 H new ATOM 0 HB2 LYS A 20 32.218 27.605 18.982 1.00 0.00 H new ATOM 0 HB3 LYS A 20 32.177 25.853 18.956 1.00 0.00 H new ATOM 0 HG2 LYS A 20 32.593 26.276 16.707 1.00 0.00 H new ATOM 0 HG3 LYS A 20 30.842 26.204 16.677 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.332 28.202 15.488 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.892 28.778 17.084 1.00 0.00 H new ATOM 0 HE2 LYS A 20 33.351 28.799 17.708 1.00 0.00 H new ATOM 0 HE3 LYS A 20 33.743 28.332 16.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.946 30.700 16.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.703 30.363 15.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.324 30.816 16.861 1.00 0.00 H new ATOM 317 N CYS A 21 29.010 24.735 18.485 1.00 0.00 N ATOM 318 CA CYS A 21 28.499 23.370 18.661 1.00 0.00 C ATOM 319 C CYS A 21 28.455 22.563 17.355 1.00 0.00 C ATOM 320 O CYS A 21 28.112 23.075 16.286 1.00 0.00 O ATOM 321 CB CYS A 21 27.127 23.439 19.358 1.00 0.00 C ATOM 322 SG CYS A 21 26.280 21.850 19.595 1.00 0.00 S ATOM 0 H CYS A 21 28.765 25.163 17.592 1.00 0.00 H new ATOM 0 HA CYS A 21 29.197 22.821 19.294 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.259 23.908 20.333 1.00 0.00 H new ATOM 0 HB3 CYS A 21 26.477 24.092 18.776 1.00 0.00 H new ATOM 327 N ILE A 22 28.742 21.267 17.468 1.00 0.00 N ATOM 328 CA ILE A 22 28.559 20.258 16.410 1.00 0.00 C ATOM 329 C ILE A 22 27.845 18.989 16.916 1.00 0.00 C ATOM 330 O ILE A 22 27.084 18.370 16.170 1.00 0.00 O ATOM 331 CB ILE A 22 29.921 19.960 15.741 1.00 0.00 C ATOM 332 CG1 ILE A 22 29.725 19.174 14.426 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.908 19.241 16.680 1.00 0.00 C ATOM 334 CD1 ILE A 22 30.990 19.130 13.559 1.00 0.00 C ATOM 0 H ILE A 22 29.122 20.870 18.327 1.00 0.00 H new ATOM 0 HA ILE A 22 27.890 20.667 15.652 1.00 0.00 H new ATOM 0 HB ILE A 22 30.373 20.924 15.506 1.00 0.00 H new ATOM 0 HG12 ILE A 22 29.417 18.155 14.661 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.915 19.628 13.855 1.00 0.00 H new ATOM 0 HG21 ILE A 22 31.845 19.060 16.153 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.098 19.864 17.554 1.00 0.00 H new ATOM 0 HG23 ILE A 22 30.481 18.290 16.998 1.00 0.00 H new ATOM 0 HD11 ILE A 22 30.788 18.564 12.650 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.286 20.145 13.296 1.00 0.00 H new ATOM 0 HD13 ILE A 22 31.795 18.649 14.114 1.00 0.00 H new ATOM 346 N GLY A 23 28.032 18.621 18.185 1.00 0.00 N ATOM 347 CA GLY A 23 27.519 17.393 18.798 1.00 0.00 C ATOM 348 C GLY A 23 26.771 17.618 20.117 1.00 0.00 C ATOM 349 O GLY A 23 26.091 18.624 20.313 1.00 0.00 O ATOM 0 H GLY A 23 28.566 19.192 18.840 1.00 0.00 H new ATOM 0 HA2 GLY A 23 26.850 16.900 18.093 1.00 0.00 H new ATOM 0 HA3 GLY A 23 28.352 16.713 18.976 1.00 0.00 H new ATOM 353 N GLU A 24 26.896 16.662 21.037 1.00 0.00 N ATOM 354 CA GLU A 24 26.118 16.581 22.285 1.00 0.00 C ATOM 355 C GLU A 24 26.582 17.566 23.394 1.00 0.00 C ATOM 356 O GLU A 24 26.017 17.582 24.493 1.00 0.00 O ATOM 357 CB GLU A 24 26.173 15.132 22.816 1.00 0.00 C ATOM 358 CG GLU A 24 25.918 14.004 21.793 1.00 0.00 C ATOM 359 CD GLU A 24 24.443 13.770 21.459 1.00 0.00 C ATOM 360 OE1 GLU A 24 24.049 13.973 20.282 1.00 0.00 O ATOM 361 OE2 GLU A 24 23.691 13.284 22.343 1.00 0.00 O1- ATOM 0 H GLU A 24 27.561 15.895 20.936 1.00 0.00 H new ATOM 0 HA GLU A 24 25.099 16.876 22.037 1.00 0.00 H new ATOM 0 HB2 GLU A 24 27.155 14.971 23.261 1.00 0.00 H new ATOM 0 HB3 GLU A 24 25.440 15.036 23.617 1.00 0.00 H new ATOM 0 HG2 GLU A 24 26.453 14.238 20.873 1.00 0.00 H new ATOM 0 HG3 GLU A 24 26.341 13.077 22.181 1.00 0.00 H new ATOM 368 N GLU A 25 27.627 18.368 23.148 1.00 0.00 N ATOM 369 CA GLU A 25 28.287 19.259 24.126 1.00 0.00 C ATOM 370 C GLU A 25 28.965 20.460 23.436 1.00 0.00 C ATOM 371 O GLU A 25 29.823 20.278 22.572 1.00 0.00 O ATOM 372 CB GLU A 25 29.333 18.443 24.906 1.00 0.00 C ATOM 373 CG GLU A 25 30.180 19.247 25.902 1.00 0.00 C ATOM 374 CD GLU A 25 31.330 18.386 26.440 1.00 0.00 C ATOM 375 OE1 GLU A 25 32.325 18.184 25.700 1.00 0.00 O ATOM 376 OE2 GLU A 25 31.228 17.866 27.578 1.00 0.00 O1- ATOM 0 H GLU A 25 28.057 18.419 22.225 1.00 0.00 H new ATOM 0 HA GLU A 25 27.531 19.657 24.803 1.00 0.00 H new ATOM 0 HB2 GLU A 25 28.820 17.649 25.448 1.00 0.00 H new ATOM 0 HB3 GLU A 25 30.001 17.961 24.192 1.00 0.00 H new ATOM 0 HG2 GLU A 25 30.580 20.136 25.415 1.00 0.00 H new ATOM 0 HG3 GLU A 25 29.556 19.589 26.728 1.00 0.00 H new ATOM 383 N CYS A 26 28.634 21.680 23.853 1.00 0.00 N ATOM 384 CA CYS A 26 29.164 22.931 23.296 1.00 0.00 C ATOM 385 C CYS A 26 30.688 23.096 23.503 1.00 0.00 C ATOM 386 O CYS A 26 31.188 22.955 24.623 1.00 0.00 O ATOM 387 CB CYS A 26 28.402 24.110 23.923 1.00 0.00 C ATOM 388 SG CYS A 26 28.799 25.731 23.214 1.00 0.00 S ATOM 0 H CYS A 26 27.969 21.834 24.611 1.00 0.00 H new ATOM 0 HA CYS A 26 29.013 22.906 22.217 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.332 23.933 23.814 1.00 0.00 H new ATOM 0 HB3 CYS A 26 28.613 24.134 24.992 1.00 0.00 H new ATOM 393 N LYS A 27 31.428 23.409 22.433 1.00 0.00 N ATOM 394 CA LYS A 27 32.845 23.826 22.460 1.00 0.00 C ATOM 395 C LYS A 27 32.989 25.341 22.695 1.00 0.00 C ATOM 396 O LYS A 27 32.101 26.124 22.362 1.00 0.00 O ATOM 397 CB LYS A 27 33.533 23.411 21.142 1.00 0.00 C ATOM 398 CG LYS A 27 34.234 22.040 21.161 1.00 0.00 C ATOM 399 CD LYS A 27 33.345 20.809 21.397 1.00 0.00 C ATOM 400 CE LYS A 27 33.176 20.469 22.886 1.00 0.00 C ATOM 401 NZ LYS A 27 32.499 19.164 23.063 1.00 0.00 N1+ ATOM 0 H LYS A 27 31.047 23.379 21.487 1.00 0.00 H new ATOM 0 HA LYS A 27 33.333 23.324 23.295 1.00 0.00 H new ATOM 0 HB2 LYS A 27 32.786 23.406 20.349 1.00 0.00 H new ATOM 0 HB3 LYS A 27 34.269 24.172 20.882 1.00 0.00 H new ATOM 0 HG2 LYS A 27 34.749 21.909 20.210 1.00 0.00 H new ATOM 0 HG3 LYS A 27 34.999 22.060 21.938 1.00 0.00 H new ATOM 0 HD2 LYS A 27 32.364 20.986 20.956 1.00 0.00 H new ATOM 0 HD3 LYS A 27 33.776 19.951 20.881 1.00 0.00 H new ATOM 0 HE2 LYS A 27 34.153 20.444 23.369 1.00 0.00 H new ATOM 0 HE3 LYS A 27 32.598 21.251 23.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 32.578 18.864 24.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 31.495 19.256 22.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 32.948 18.454 22.450 1.00 0.00 H new ATOM 415 N CYS A 28 34.139 25.746 23.240 1.00 0.00 N ATOM 416 CA CYS A 28 34.527 27.140 23.487 1.00 0.00 C ATOM 417 C CYS A 28 35.923 27.421 22.911 1.00 0.00 C ATOM 418 O CYS A 28 36.896 26.739 23.241 1.00 0.00 O ATOM 419 CB CYS A 28 34.332 27.480 24.969 1.00 0.00 C ATOM 420 SG CYS A 28 32.572 27.488 25.425 1.00 0.00 S ATOM 0 H CYS A 28 34.857 25.084 23.534 1.00 0.00 H new ATOM 0 HA CYS A 28 33.873 27.829 22.952 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.865 26.754 25.583 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.768 28.457 25.180 1.00 0.00 H new ATOM 425 N VAL A 29 35.996 28.427 22.031 1.00 0.00 N ATOM 426 CA VAL A 29 37.149 28.736 21.153 1.00 0.00 C ATOM 427 C VAL A 29 37.386 30.254 20.991 1.00 0.00 C ATOM 428 O VAL A 29 36.475 31.037 21.258 1.00 0.00 O ATOM 429 CB VAL A 29 36.941 28.080 19.766 1.00 0.00 C ATOM 430 CG1 VAL A 29 37.126 26.559 19.822 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.566 28.381 19.150 1.00 0.00 C ATOM 0 H VAL A 29 35.224 29.080 21.900 1.00 0.00 H new ATOM 0 HA VAL A 29 38.038 28.325 21.631 1.00 0.00 H new ATOM 0 HB VAL A 29 37.706 28.525 19.130 1.00 0.00 H new ATOM 0 HG11 VAL A 29 36.972 26.137 18.829 1.00 0.00 H new ATOM 0 HG12 VAL A 29 38.135 26.328 20.162 1.00 0.00 H new ATOM 0 HG13 VAL A 29 36.403 26.130 20.515 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.487 27.891 18.179 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.782 28.008 19.809 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.452 29.458 19.023 1.00 0.00 H new ATOM 441 N PRO A 30 38.584 30.712 20.574 1.00 0.00 N ATOM 442 CA PRO A 30 38.894 32.139 20.400 1.00 0.00 C ATOM 443 C PRO A 30 38.210 32.797 19.182 1.00 0.00 C ATOM 444 O PRO A 30 37.853 32.133 18.202 1.00 0.00 O ATOM 445 CB PRO A 30 40.423 32.210 20.291 1.00 0.00 C ATOM 446 CG PRO A 30 40.805 30.848 19.717 1.00 0.00 C ATOM 447 CD PRO A 30 39.783 29.911 20.353 1.00 0.00 C ATOM 0 HA PRO A 30 38.504 32.706 21.245 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.741 33.023 19.639 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.887 32.380 21.263 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.742 30.836 18.629 1.00 0.00 H new ATOM 0 HG3 PRO A 30 41.826 30.571 19.980 1.00 0.00 H new ATOM 0 HD2 PRO A 30 39.571 29.064 19.700 1.00 0.00 H new ATOM 0 HD3 PRO A 30 40.158 29.504 21.292 1.00 0.00 H new ATOM 455 N TYR A 31 38.079 34.127 19.233 1.00 0.00 N ATOM 456 CA TYR A 31 37.491 34.984 18.188 1.00 0.00 C ATOM 457 C TYR A 31 38.335 35.052 16.901 1.00 0.00 C ATOM 458 O TYR A 31 39.559 34.919 16.949 1.00 0.00 O ATOM 459 CB TYR A 31 37.304 36.408 18.743 1.00 0.00 C ATOM 460 CG TYR A 31 36.380 36.526 19.945 1.00 0.00 C ATOM 461 CD1 TYR A 31 35.014 36.817 19.756 1.00 0.00 C ATOM 462 CD2 TYR A 31 36.883 36.364 21.252 1.00 0.00 C ATOM 463 CE1 TYR A 31 34.148 36.907 20.864 1.00 0.00 C ATOM 464 CE2 TYR A 31 36.019 36.443 22.361 1.00 0.00 C ATOM 465 CZ TYR A 31 34.644 36.697 22.166 1.00 0.00 C ATOM 466 OH TYR A 31 33.795 36.736 23.226 1.00 0.00 O ATOM 0 H TYR A 31 38.394 34.664 20.041 1.00 0.00 H new ATOM 0 HA TYR A 31 36.535 34.535 17.917 1.00 0.00 H new ATOM 0 HB2 TYR A 31 38.282 36.803 19.018 1.00 0.00 H new ATOM 0 HB3 TYR A 31 36.917 37.042 17.945 1.00 0.00 H new ATOM 0 HD1 TYR A 31 34.630 36.972 18.759 1.00 0.00 H new ATOM 0 HD2 TYR A 31 37.936 36.178 21.403 1.00 0.00 H new ATOM 0 HE1 TYR A 31 33.103 37.137 20.715 1.00 0.00 H new ATOM 0 HE2 TYR A 31 36.408 36.309 23.360 1.00 0.00 H new ATOM 0 HH TYR A 31 34.295 36.570 24.052 1.00 0.00 H new ATOM 476 N ASN A 32 37.698 35.312 15.751 1.00 0.00 N ATOM 477 CA ASN A 32 38.379 35.621 14.477 1.00 0.00 C ATOM 478 C ASN A 32 39.108 36.972 14.486 1.00 0.00 C ATOM 479 O ASN A 32 40.251 37.002 13.979 1.00 0.00 O ATOM 480 CB ASN A 32 37.413 35.469 13.270 1.00 0.00 C ATOM 481 CG ASN A 32 36.061 36.159 13.361 1.00 0.00 C ATOM 482 OD1 ASN A 32 35.041 35.618 12.955 1.00 0.00 O ATOM 483 ND2 ASN A 32 35.977 37.314 13.965 1.00 0.00 N ATOM 484 OXT ASN A 32 38.545 37.993 14.951 1.00 0.00 O1- ATOM 0 H ASN A 32 36.681 35.315 15.674 1.00 0.00 H new ATOM 0 HA ASN A 32 39.168 34.878 14.359 1.00 0.00 H new ATOM 0 HB2 ASN A 32 37.923 35.844 12.382 1.00 0.00 H new ATOM 0 HB3 ASN A 32 37.237 34.405 13.112 1.00 0.00 H new ATOM 0 HD21 ASN A 32 35.067 37.757 14.095 1.00 0.00 H new ATOM 0 HD22 ASN A 32 36.821 37.773 14.307 1.00 0.00 H new TER 491 ASN A 32