USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 239 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+ -175:sc= 1.19 (180deg=1.17) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) 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 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.317 29.119 18.134 1.00 0.00 N ATOM 2 CA ALA A 1 15.181 30.176 17.111 1.00 0.00 C ATOM 3 C ALA A 1 16.253 30.010 16.044 1.00 0.00 C ATOM 4 O ALA A 1 17.392 29.738 16.411 1.00 0.00 O ATOM 5 CB ALA A 1 15.295 31.563 17.752 1.00 0.00 C ATOM 0 H1 ALA A 1 14.531 29.189 18.812 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.296 28.186 17.674 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.220 29.237 18.637 1.00 0.00 H new ATOM 0 HA ALA A 1 14.198 30.085 16.649 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.192 32.329 16.983 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.507 31.687 18.495 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.267 31.662 18.235 1.00 0.00 H new ATOM 13 N PHE A 2 15.944 30.177 14.752 1.00 0.00 N ATOM 14 CA PHE A 2 16.942 30.055 13.672 1.00 0.00 C ATOM 15 C PHE A 2 18.148 30.995 13.862 1.00 0.00 C ATOM 16 O PHE A 2 18.025 32.071 14.459 1.00 0.00 O ATOM 17 CB PHE A 2 16.281 30.236 12.298 1.00 0.00 C ATOM 18 CG PHE A 2 15.145 29.260 12.061 1.00 0.00 C ATOM 19 CD1 PHE A 2 13.829 29.730 11.931 1.00 0.00 C ATOM 20 CD2 PHE A 2 15.386 27.872 12.033 1.00 0.00 C ATOM 21 CE1 PHE A 2 12.766 28.823 11.804 1.00 0.00 C ATOM 22 CE2 PHE A 2 14.318 26.967 11.911 1.00 0.00 C ATOM 23 CZ PHE A 2 12.999 27.439 11.805 1.00 0.00 C ATOM 0 H PHE A 2 15.004 30.399 14.423 1.00 0.00 H new ATOM 0 HA PHE A 2 17.346 29.044 13.721 1.00 0.00 H new ATOM 0 HB2 PHE A 2 15.903 31.255 12.213 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.032 30.109 11.519 1.00 0.00 H new ATOM 0 HD1 PHE A 2 13.634 30.792 11.929 1.00 0.00 H new ATOM 0 HD2 PHE A 2 16.398 27.501 12.106 1.00 0.00 H new ATOM 0 HE1 PHE A 2 11.757 29.194 11.704 1.00 0.00 H new ATOM 0 HE2 PHE A 2 14.512 25.905 11.899 1.00 0.00 H new ATOM 0 HZ PHE A 2 12.175 26.746 11.725 1.00 0.00 H new ATOM 33 N CYS A 3 19.329 30.562 13.411 1.00 0.00 N ATOM 34 CA CYS A 3 20.604 31.225 13.711 1.00 0.00 C ATOM 35 C CYS A 3 20.702 32.654 13.132 1.00 0.00 C ATOM 36 O CYS A 3 20.325 32.917 11.987 1.00 0.00 O ATOM 37 CB CYS A 3 21.770 30.327 13.264 1.00 0.00 C ATOM 38 SG CYS A 3 21.875 29.949 11.490 1.00 0.00 S ATOM 0 H CYS A 3 19.429 29.735 12.823 1.00 0.00 H new ATOM 0 HA CYS A 3 20.662 31.362 14.791 1.00 0.00 H new ATOM 0 HB2 CYS A 3 22.702 30.804 13.566 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.703 29.386 13.809 1.00 0.00 H new ATOM 43 N ASN A 4 21.237 33.581 13.931 1.00 0.00 N ATOM 44 CA ASN A 4 21.465 34.983 13.557 1.00 0.00 C ATOM 45 C ASN A 4 22.848 35.100 12.894 1.00 0.00 C ATOM 46 O ASN A 4 23.807 35.634 13.456 1.00 0.00 O ATOM 47 CB ASN A 4 21.289 35.884 14.794 1.00 0.00 C ATOM 48 CG ASN A 4 19.961 35.675 15.507 1.00 0.00 C ATOM 49 OD1 ASN A 4 19.858 34.988 16.519 1.00 0.00 O ATOM 50 ND2 ASN A 4 18.890 36.225 14.995 1.00 0.00 N ATOM 0 H ASN A 4 21.533 33.372 14.885 1.00 0.00 H new ATOM 0 HA ASN A 4 20.731 35.325 12.827 1.00 0.00 H new ATOM 0 HB2 ASN A 4 22.103 35.692 15.493 1.00 0.00 H new ATOM 0 HB3 ASN A 4 21.370 36.927 14.489 1.00 0.00 H new ATOM 0 HD21 ASN A 4 17.982 36.081 15.437 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.963 36.798 14.154 1.00 0.00 H new ATOM 57 N LEU A 5 22.980 34.479 11.722 1.00 0.00 N ATOM 58 CA LEU A 5 24.255 34.268 11.041 1.00 0.00 C ATOM 59 C LEU A 5 24.945 35.576 10.642 1.00 0.00 C ATOM 60 O LEU A 5 26.154 35.692 10.820 1.00 0.00 O ATOM 61 CB LEU A 5 24.018 33.349 9.833 1.00 0.00 C ATOM 62 CG LEU A 5 25.279 33.056 8.995 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.365 32.362 9.824 1.00 0.00 C ATOM 64 CD2 LEU A 5 24.912 32.151 7.819 1.00 0.00 C ATOM 0 H LEU A 5 22.184 34.100 11.209 1.00 0.00 H new ATOM 0 HA LEU A 5 24.945 33.789 11.736 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.605 32.404 10.187 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.266 33.804 9.188 1.00 0.00 H new ATOM 0 HG LEU A 5 25.669 34.011 8.643 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.236 32.173 9.197 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.650 33.002 10.659 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.982 31.416 10.207 1.00 0.00 H new ATOM 0 HD21 LEU A 5 25.804 31.944 7.227 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.501 31.214 8.195 1.00 0.00 H new ATOM 0 HD23 LEU A 5 24.169 32.648 7.195 1.00 0.00 H new ATOM 76 N ARG A 6 24.206 36.581 10.164 1.00 0.00 N ATOM 77 CA ARG A 6 24.785 37.884 9.789 1.00 0.00 C ATOM 78 C ARG A 6 25.404 38.604 10.992 1.00 0.00 C ATOM 79 O ARG A 6 26.476 39.200 10.854 1.00 0.00 O ATOM 80 CB ARG A 6 23.718 38.745 9.092 1.00 0.00 C ATOM 81 CG ARG A 6 23.431 38.233 7.674 1.00 0.00 C ATOM 82 CD ARG A 6 22.282 39.020 7.038 1.00 0.00 C ATOM 83 NE ARG A 6 22.180 38.750 5.595 1.00 0.00 N ATOM 84 CZ ARG A 6 21.412 39.390 4.736 1.00 0.00 C ATOM 85 NH1 ARG A 6 20.616 40.355 5.080 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 21.419 39.093 3.475 1.00 0.00 N ATOM 0 H ARG A 6 23.197 36.521 10.025 1.00 0.00 H new ATOM 0 HA ARG A 6 25.601 37.710 9.088 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.799 38.735 9.678 1.00 0.00 H new ATOM 0 HB3 ARG A 6 24.055 39.780 9.046 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.327 38.327 7.060 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.178 37.173 7.709 1.00 0.00 H new ATOM 0 HD2 ARG A 6 21.344 38.756 7.526 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.436 40.087 7.200 1.00 0.00 H new ATOM 0 HE ARG A 6 22.758 37.996 5.224 1.00 0.00 H new ATOM 0 HH11 ARG A 6 20.564 40.650 6.055 1.00 0.00 H new ATOM 0 HH12 ARG A 6 20.042 40.818 4.376 1.00 0.00 H new ATOM 0 HH21 ARG A 6 22.027 38.351 3.129 1.00 0.00 H new ATOM 0 HH22 ARG A 6 20.816 39.601 2.828 1.00 0.00 H new ATOM 100 N ARG A 7 24.793 38.498 12.179 1.00 0.00 N ATOM 101 CA ARG A 7 25.340 39.039 13.436 1.00 0.00 C ATOM 102 C ARG A 7 26.481 38.192 13.994 1.00 0.00 C ATOM 103 O ARG A 7 27.452 38.750 14.507 1.00 0.00 O ATOM 104 CB ARG A 7 24.191 39.186 14.445 1.00 0.00 C ATOM 105 CG ARG A 7 24.534 40.154 15.587 1.00 0.00 C ATOM 106 CD ARG A 7 23.294 40.539 16.398 1.00 0.00 C ATOM 107 NE ARG A 7 22.653 39.373 17.024 1.00 0.00 N ATOM 108 CZ ARG A 7 21.405 39.282 17.431 1.00 0.00 C ATOM 109 NH1 ARG A 7 20.570 40.281 17.404 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 21.000 38.139 17.886 1.00 0.00 N ATOM 0 H ARG A 7 23.895 38.029 12.298 1.00 0.00 H new ATOM 0 HA ARG A 7 25.780 40.016 13.236 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.300 39.541 13.927 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.950 38.208 14.862 1.00 0.00 H new ATOM 0 HG2 ARG A 7 25.270 39.693 16.245 1.00 0.00 H new ATOM 0 HG3 ARG A 7 24.993 41.053 15.176 1.00 0.00 H new ATOM 0 HD2 ARG A 7 23.576 41.255 17.171 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.577 41.039 15.747 1.00 0.00 H new ATOM 0 HE ARG A 7 23.237 38.548 17.157 1.00 0.00 H new ATOM 0 HH11 ARG A 7 20.873 41.190 17.055 1.00 0.00 H new ATOM 0 HH12 ARG A 7 19.613 40.154 17.732 1.00 0.00 H new ATOM 0 HH21 ARG A 7 21.642 37.347 17.920 1.00 0.00 H new ATOM 0 HH22 ARG A 7 20.039 38.031 18.210 1.00 0.00 H new ATOM 124 N CYS A 8 26.395 36.871 13.832 1.00 0.00 N ATOM 125 CA CYS A 8 27.460 35.923 14.166 1.00 0.00 C ATOM 126 C CYS A 8 28.731 36.190 13.340 1.00 0.00 C ATOM 127 O CYS A 8 29.810 36.339 13.904 1.00 0.00 O ATOM 128 CB CYS A 8 26.925 34.501 13.942 1.00 0.00 C ATOM 129 SG CYS A 8 28.090 33.136 14.206 1.00 0.00 S ATOM 0 H CYS A 8 25.562 36.419 13.455 1.00 0.00 H new ATOM 0 HA CYS A 8 27.747 36.044 15.211 1.00 0.00 H new ATOM 0 HB2 CYS A 8 26.071 34.351 14.603 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.552 34.436 12.920 1.00 0.00 H new ATOM 134 N GLU A 9 28.620 36.348 12.018 1.00 0.00 N ATOM 135 CA GLU A 9 29.763 36.590 11.124 1.00 0.00 C ATOM 136 C GLU A 9 30.492 37.903 11.453 1.00 0.00 C ATOM 137 O GLU A 9 31.726 37.923 11.488 1.00 0.00 O ATOM 138 CB GLU A 9 29.292 36.577 9.656 1.00 0.00 C ATOM 139 CG GLU A 9 29.029 35.146 9.157 1.00 0.00 C ATOM 140 CD GLU A 9 28.490 35.084 7.719 1.00 0.00 C ATOM 141 OE1 GLU A 9 27.756 35.992 7.263 1.00 0.00 O ATOM 142 OE2 GLU A 9 28.834 34.117 7.000 1.00 0.00 O1- ATOM 0 H GLU A 9 27.725 36.312 11.530 1.00 0.00 H new ATOM 0 HA GLU A 9 30.482 35.785 11.278 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.382 37.169 9.560 1.00 0.00 H new ATOM 0 HB3 GLU A 9 30.047 37.049 9.027 1.00 0.00 H new ATOM 0 HG2 GLU A 9 29.956 34.575 9.214 1.00 0.00 H new ATOM 0 HG3 GLU A 9 28.315 34.663 9.825 1.00 0.00 H new ATOM 149 N LEU A 10 29.745 38.966 11.780 1.00 0.00 N ATOM 150 CA LEU A 10 30.286 40.240 12.266 1.00 0.00 C ATOM 151 C LEU A 10 30.919 40.107 13.666 1.00 0.00 C ATOM 152 O LEU A 10 31.983 40.659 13.938 1.00 0.00 O ATOM 153 CB LEU A 10 29.139 41.269 12.222 1.00 0.00 C ATOM 154 CG LEU A 10 29.463 42.661 12.791 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.660 43.318 12.107 1.00 0.00 C ATOM 156 CD2 LEU A 10 28.260 43.587 12.599 1.00 0.00 C ATOM 0 H LEU A 10 28.727 38.963 11.712 1.00 0.00 H new ATOM 0 HA LEU A 10 31.104 40.574 11.628 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.822 41.386 11.186 1.00 0.00 H new ATOM 0 HB3 LEU A 10 28.290 40.862 12.771 1.00 0.00 H new ATOM 0 HG LEU A 10 29.701 42.515 13.845 1.00 0.00 H new ATOM 0 HD11 LEU A 10 30.840 44.297 12.551 1.00 0.00 H new ATOM 0 HD12 LEU A 10 31.543 42.692 12.238 1.00 0.00 H new ATOM 0 HD13 LEU A 10 30.453 43.434 11.043 1.00 0.00 H new ATOM 0 HD21 LEU A 10 28.491 44.573 13.003 1.00 0.00 H new ATOM 0 HD22 LEU A 10 28.034 43.674 11.536 1.00 0.00 H new ATOM 0 HD23 LEU A 10 27.397 43.175 13.121 1.00 0.00 H new ATOM 168 N SER A 11 30.307 39.319 14.551 1.00 0.00 N ATOM 169 CA SER A 11 30.850 39.044 15.886 1.00 0.00 C ATOM 170 C SER A 11 32.146 38.220 15.837 1.00 0.00 C ATOM 171 O SER A 11 33.069 38.495 16.609 1.00 0.00 O ATOM 172 CB SER A 11 29.767 38.381 16.741 1.00 0.00 C ATOM 173 OG SER A 11 30.218 38.101 18.052 1.00 0.00 O ATOM 0 H SER A 11 29.420 38.852 14.364 1.00 0.00 H new ATOM 0 HA SER A 11 31.133 39.989 16.349 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.895 39.033 16.790 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.446 37.455 16.264 1.00 0.00 H new ATOM 0 HG SER A 11 29.496 37.680 18.564 1.00 0.00 H new ATOM 179 N CYS A 12 32.285 37.293 14.882 1.00 0.00 N ATOM 180 CA CYS A 12 33.524 36.556 14.637 1.00 0.00 C ATOM 181 C CYS A 12 34.578 37.452 13.960 1.00 0.00 C ATOM 182 O CYS A 12 35.776 37.298 14.216 1.00 0.00 O ATOM 183 CB CYS A 12 33.219 35.316 13.786 1.00 0.00 C ATOM 184 SG CYS A 12 32.011 34.144 14.473 1.00 0.00 S ATOM 0 H CYS A 12 31.528 37.032 14.250 1.00 0.00 H new ATOM 0 HA CYS A 12 33.942 36.235 15.591 1.00 0.00 H new ATOM 0 HB2 CYS A 12 32.857 35.649 12.813 1.00 0.00 H new ATOM 0 HB3 CYS A 12 34.153 34.782 13.613 1.00 0.00 H new ATOM 189 N ARG A 13 34.151 38.455 13.174 1.00 0.00 N ATOM 190 CA ARG A 13 35.052 39.470 12.584 1.00 0.00 C ATOM 191 C ARG A 13 35.804 40.267 13.652 1.00 0.00 C ATOM 192 O ARG A 13 36.984 40.556 13.471 1.00 0.00 O ATOM 193 CB ARG A 13 34.283 40.410 11.637 1.00 0.00 C ATOM 194 CG ARG A 13 35.231 41.169 10.692 1.00 0.00 C ATOM 195 CD ARG A 13 34.473 42.112 9.755 1.00 0.00 C ATOM 196 NE ARG A 13 33.926 43.269 10.477 1.00 0.00 N ATOM 197 CZ ARG A 13 33.279 44.293 9.966 1.00 0.00 C ATOM 198 NH1 ARG A 13 32.982 44.398 8.703 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 32.927 45.252 10.759 1.00 0.00 N ATOM 0 H ARG A 13 33.170 38.588 12.927 1.00 0.00 H new ATOM 0 HA ARG A 13 35.799 38.931 12.001 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.571 39.831 11.049 1.00 0.00 H new ATOM 0 HB3 ARG A 13 33.706 41.125 12.224 1.00 0.00 H new ATOM 0 HG2 ARG A 13 35.948 41.742 11.281 1.00 0.00 H new ATOM 0 HG3 ARG A 13 35.803 40.454 10.101 1.00 0.00 H new ATOM 0 HD2 ARG A 13 35.142 42.458 8.967 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.662 41.569 9.270 1.00 0.00 H new ATOM 0 HE ARG A 13 34.064 43.279 11.488 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.254 43.661 8.052 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.478 45.217 8.364 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.153 45.201 11.752 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.424 46.059 10.391 1.00 0.00 H new ATOM 213 N SER A 14 35.182 40.509 14.808 1.00 0.00 N ATOM 214 CA SER A 14 35.840 41.094 15.989 1.00 0.00 C ATOM 215 C SER A 14 37.035 40.264 16.510 1.00 0.00 C ATOM 216 O SER A 14 37.932 40.816 17.145 1.00 0.00 O ATOM 217 CB SER A 14 34.796 41.266 17.094 1.00 0.00 C ATOM 218 OG SER A 14 35.278 42.063 18.158 1.00 0.00 O ATOM 0 H SER A 14 34.194 40.303 14.957 1.00 0.00 H new ATOM 0 HA SER A 14 36.256 42.055 15.688 1.00 0.00 H new ATOM 0 HB2 SER A 14 33.898 41.722 16.677 1.00 0.00 H new ATOM 0 HB3 SER A 14 34.508 40.287 17.476 1.00 0.00 H new ATOM 0 HG SER A 14 34.582 42.151 18.842 1.00 0.00 H new ATOM 224 N LEU A 15 37.070 38.957 16.219 1.00 0.00 N ATOM 225 CA LEU A 15 38.169 38.028 16.545 1.00 0.00 C ATOM 226 C LEU A 15 39.136 37.807 15.361 1.00 0.00 C ATOM 227 O LEU A 15 40.267 37.347 15.552 1.00 0.00 O ATOM 228 CB LEU A 15 37.570 36.666 16.965 1.00 0.00 C ATOM 229 CG LEU A 15 36.347 36.686 17.896 1.00 0.00 C ATOM 230 CD1 LEU A 15 35.903 35.251 18.184 1.00 0.00 C ATOM 231 CD2 LEU A 15 36.649 37.376 19.228 1.00 0.00 C ATOM 0 H LEU A 15 36.303 38.495 15.730 1.00 0.00 H new ATOM 0 HA LEU A 15 38.743 38.475 17.357 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.295 36.126 16.059 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.355 36.089 17.454 1.00 0.00 H new ATOM 0 HG LEU A 15 35.561 37.246 17.389 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.036 35.264 18.844 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.640 34.757 17.249 1.00 0.00 H new ATOM 0 HD13 LEU A 15 36.717 34.708 18.665 1.00 0.00 H new ATOM 0 HD21 LEU A 15 35.756 37.366 19.853 1.00 0.00 H new ATOM 0 HD22 LEU A 15 37.454 36.847 19.737 1.00 0.00 H new ATOM 0 HD23 LEU A 15 36.952 38.407 19.043 1.00 0.00 H new ATOM 243 N GLY A 16 38.671 38.081 14.133 1.00 0.00 N ATOM 244 CA GLY A 16 39.411 37.961 12.871 1.00 0.00 C ATOM 245 C GLY A 16 39.062 36.721 12.032 1.00 0.00 C ATOM 246 O GLY A 16 39.807 36.394 11.106 1.00 0.00 O ATOM 0 H GLY A 16 37.717 38.410 13.987 1.00 0.00 H new ATOM 0 HA2 GLY A 16 39.225 38.852 12.271 1.00 0.00 H new ATOM 0 HA3 GLY A 16 40.478 37.943 13.093 1.00 0.00 H new ATOM 250 N LEU A 17 37.961 36.028 12.347 1.00 0.00 N ATOM 251 CA LEU A 17 37.497 34.778 11.714 1.00 0.00 C ATOM 252 C LEU A 17 36.041 34.911 11.240 1.00 0.00 C ATOM 253 O LEU A 17 35.370 35.892 11.554 1.00 0.00 O ATOM 254 CB LEU A 17 37.757 33.554 12.625 1.00 0.00 C ATOM 255 CG LEU A 17 37.662 33.687 14.158 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.482 32.310 14.802 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.941 34.234 14.787 1.00 0.00 C ATOM 0 H LEU A 17 37.333 36.337 13.089 1.00 0.00 H new ATOM 0 HA LEU A 17 38.086 34.597 10.815 1.00 0.00 H new ATOM 0 HB2 LEU A 17 37.056 32.775 12.325 1.00 0.00 H new ATOM 0 HB3 LEU A 17 38.758 33.188 12.395 1.00 0.00 H new ATOM 0 HG LEU A 17 36.823 34.361 14.332 1.00 0.00 H new ATOM 0 HD11 LEU A 17 37.417 32.420 15.884 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.567 31.850 14.428 1.00 0.00 H new ATOM 0 HD13 LEU A 17 38.334 31.678 14.553 1.00 0.00 H new ATOM 0 HD21 LEU A 17 38.814 34.305 15.867 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.772 33.565 14.563 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.152 35.223 14.381 1.00 0.00 H new ATOM 269 N LEU A 18 35.566 33.970 10.424 1.00 0.00 N ATOM 270 CA LEU A 18 34.187 33.961 9.917 1.00 0.00 C ATOM 271 C LEU A 18 33.243 33.198 10.869 1.00 0.00 C ATOM 272 O LEU A 18 33.697 32.522 11.794 1.00 0.00 O ATOM 273 CB LEU A 18 34.156 33.406 8.475 1.00 0.00 C ATOM 274 CG LEU A 18 34.847 34.312 7.432 1.00 0.00 C ATOM 275 CD1 LEU A 18 36.352 34.070 7.335 1.00 0.00 C ATOM 276 CD2 LEU A 18 34.275 34.047 6.041 1.00 0.00 C ATOM 0 H LEU A 18 36.128 33.186 10.092 1.00 0.00 H new ATOM 0 HA LEU A 18 33.816 34.985 9.882 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.636 32.427 8.464 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.118 33.255 8.178 1.00 0.00 H new ATOM 0 HG LEU A 18 34.665 35.334 7.765 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.780 34.736 6.586 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.815 34.266 8.302 1.00 0.00 H new ATOM 0 HD13 LEU A 18 36.536 33.035 7.048 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.770 34.692 5.315 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.441 33.004 5.772 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.205 34.256 6.042 1.00 0.00 H new ATOM 288 N GLY A 19 31.935 33.302 10.624 1.00 0.00 N ATOM 289 CA GLY A 19 30.878 32.596 11.357 1.00 0.00 C ATOM 290 C GLY A 19 30.288 31.418 10.561 1.00 0.00 C ATOM 291 O GLY A 19 30.183 31.478 9.334 1.00 0.00 O ATOM 0 H GLY A 19 31.568 33.901 9.884 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.280 32.227 12.300 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.081 33.298 11.603 1.00 0.00 H new ATOM 295 N LYS A 20 29.872 30.364 11.270 1.00 0.00 N ATOM 296 CA LYS A 20 29.323 29.106 10.751 1.00 0.00 C ATOM 297 C LYS A 20 28.141 28.628 11.602 1.00 0.00 C ATOM 298 O LYS A 20 28.301 28.312 12.784 1.00 0.00 O ATOM 299 CB LYS A 20 30.459 28.068 10.736 1.00 0.00 C ATOM 300 CG LYS A 20 30.107 26.790 9.964 1.00 0.00 C ATOM 301 CD LYS A 20 30.206 27.019 8.451 1.00 0.00 C ATOM 302 CE LYS A 20 29.843 25.719 7.717 1.00 0.00 C ATOM 303 NZ LYS A 20 30.510 25.601 6.397 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.912 30.367 12.289 1.00 0.00 H new ATOM 0 HA LYS A 20 28.940 29.251 9.741 1.00 0.00 H new ATOM 0 HB2 LYS A 20 31.347 28.519 10.292 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.714 27.805 11.763 1.00 0.00 H new ATOM 0 HG2 LYS A 20 30.781 25.985 10.259 1.00 0.00 H new ATOM 0 HG3 LYS A 20 29.097 26.471 10.222 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.533 27.821 8.148 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.216 27.331 8.184 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.121 24.867 8.337 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.763 25.674 7.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 30.230 24.707 5.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.226 26.398 5.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.542 25.616 6.527 1.00 0.00 H new ATOM 317 N CYS A 21 26.958 28.550 11.003 1.00 0.00 N ATOM 318 CA CYS A 21 25.730 28.071 11.637 1.00 0.00 C ATOM 319 C CYS A 21 25.703 26.533 11.768 1.00 0.00 C ATOM 320 O CYS A 21 26.066 25.820 10.826 1.00 0.00 O ATOM 321 CB CYS A 21 24.547 28.617 10.826 1.00 0.00 C ATOM 322 SG CYS A 21 22.886 28.177 11.403 1.00 0.00 S ATOM 0 H CYS A 21 26.820 28.827 10.031 1.00 0.00 H new ATOM 0 HA CYS A 21 25.670 28.437 12.662 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.622 29.704 10.806 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.652 28.271 9.798 1.00 0.00 H new ATOM 327 N ILE A 22 25.221 26.018 12.911 1.00 0.00 N ATOM 328 CA ILE A 22 24.949 24.582 13.168 1.00 0.00 C ATOM 329 C ILE A 22 23.440 24.258 13.192 1.00 0.00 C ATOM 330 O ILE A 22 23.014 23.114 13.365 1.00 0.00 O ATOM 331 CB ILE A 22 25.702 24.119 14.437 1.00 0.00 C ATOM 332 CG1 ILE A 22 25.764 22.579 14.533 1.00 0.00 C ATOM 333 CG2 ILE A 22 25.106 24.740 15.710 1.00 0.00 C ATOM 334 CD1 ILE A 22 26.820 22.094 15.527 1.00 0.00 C ATOM 0 H ILE A 22 25.000 26.606 13.715 1.00 0.00 H new ATOM 0 HA ILE A 22 25.337 24.003 12.330 1.00 0.00 H new ATOM 0 HB ILE A 22 26.727 24.480 14.351 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.787 22.198 14.831 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.981 22.166 13.548 1.00 0.00 H new ATOM 0 HG21 ILE A 22 25.662 24.391 16.580 1.00 0.00 H new ATOM 0 HG22 ILE A 22 25.171 25.826 15.650 1.00 0.00 H new ATOM 0 HG23 ILE A 22 24.061 24.444 15.804 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.820 21.004 15.555 1.00 0.00 H new ATOM 0 HD12 ILE A 22 27.802 22.450 15.216 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.591 22.482 16.520 1.00 0.00 H new ATOM 346 N GLY A 23 22.620 25.284 12.988 1.00 0.00 N ATOM 347 CA GLY A 23 21.164 25.242 13.018 1.00 0.00 C ATOM 348 C GLY A 23 20.685 25.742 14.372 1.00 0.00 C ATOM 349 O GLY A 23 21.081 25.218 15.409 1.00 0.00 O ATOM 0 H GLY A 23 22.975 26.219 12.786 1.00 0.00 H new ATOM 0 HA2 GLY A 23 20.752 25.861 12.221 1.00 0.00 H new ATOM 0 HA3 GLY A 23 20.813 24.225 12.846 1.00 0.00 H new ATOM 353 N GLU A 24 19.895 26.811 14.375 1.00 0.00 N ATOM 354 CA GLU A 24 19.426 27.553 15.557 1.00 0.00 C ATOM 355 C GLU A 24 20.531 28.180 16.441 1.00 0.00 C ATOM 356 O GLU A 24 20.230 28.916 17.382 1.00 0.00 O ATOM 357 CB GLU A 24 18.384 26.731 16.348 1.00 0.00 C ATOM 358 CG GLU A 24 17.233 26.250 15.445 1.00 0.00 C ATOM 359 CD GLU A 24 16.011 25.789 16.242 1.00 0.00 C ATOM 360 OE1 GLU A 24 15.788 24.558 16.357 1.00 0.00 O ATOM 361 OE2 GLU A 24 15.249 26.659 16.735 1.00 0.00 O1- ATOM 0 H GLU A 24 19.541 27.212 13.506 1.00 0.00 H new ATOM 0 HA GLU A 24 18.924 28.437 15.164 1.00 0.00 H new ATOM 0 HB2 GLU A 24 18.871 25.870 16.806 1.00 0.00 H new ATOM 0 HB3 GLU A 24 17.981 27.338 17.159 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.941 27.058 14.774 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.585 25.429 14.820 1.00 0.00 H new ATOM 368 N LYS A 25 21.810 27.950 16.114 1.00 0.00 N ATOM 369 CA LYS A 25 23.033 28.396 16.808 1.00 0.00 C ATOM 370 C LYS A 25 24.180 28.603 15.804 1.00 0.00 C ATOM 371 O LYS A 25 24.115 28.087 14.683 1.00 0.00 O ATOM 372 CB LYS A 25 23.421 27.339 17.863 1.00 0.00 C ATOM 373 CG LYS A 25 22.441 27.181 19.039 1.00 0.00 C ATOM 374 CD LYS A 25 22.373 28.430 19.939 1.00 0.00 C ATOM 375 CE LYS A 25 21.472 28.276 21.174 1.00 0.00 C ATOM 376 NZ LYS A 25 20.021 28.326 20.867 1.00 0.00 N1+ ATOM 0 H LYS A 25 22.039 27.400 15.286 1.00 0.00 H new ATOM 0 HA LYS A 25 22.845 29.350 17.300 1.00 0.00 H new ATOM 0 HB2 LYS A 25 23.521 26.375 17.365 1.00 0.00 H new ATOM 0 HB3 LYS A 25 24.402 27.594 18.263 1.00 0.00 H new ATOM 0 HG2 LYS A 25 21.446 26.966 18.649 1.00 0.00 H new ATOM 0 HG3 LYS A 25 22.740 26.322 19.641 1.00 0.00 H new ATOM 0 HD2 LYS A 25 23.381 28.680 20.269 1.00 0.00 H new ATOM 0 HD3 LYS A 25 22.014 29.271 19.346 1.00 0.00 H new ATOM 0 HE2 LYS A 25 21.698 27.328 21.661 1.00 0.00 H new ATOM 0 HE3 LYS A 25 21.710 29.065 21.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.476 28.216 21.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.790 29.241 20.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.778 27.557 20.211 1.00 0.00 H new ATOM 390 N CYS A 26 25.228 29.336 16.190 1.00 0.00 N ATOM 391 CA CYS A 26 26.348 29.710 15.313 1.00 0.00 C ATOM 392 C CYS A 26 27.677 29.896 16.069 1.00 0.00 C ATOM 393 O CYS A 26 27.718 30.517 17.130 1.00 0.00 O ATOM 394 CB CYS A 26 25.953 30.975 14.534 1.00 0.00 C ATOM 395 SG CYS A 26 27.150 31.565 13.307 1.00 0.00 S ATOM 0 H CYS A 26 25.326 29.695 17.140 1.00 0.00 H new ATOM 0 HA CYS A 26 26.533 28.888 14.621 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.008 30.784 14.026 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.773 31.777 15.250 1.00 0.00 H new ATOM 400 N GLU A 27 28.763 29.366 15.504 1.00 0.00 N ATOM 401 CA GLU A 27 30.135 29.397 16.037 1.00 0.00 C ATOM 402 C GLU A 27 31.097 30.091 15.057 1.00 0.00 C ATOM 403 O GLU A 27 30.725 30.404 13.928 1.00 0.00 O ATOM 404 CB GLU A 27 30.617 27.955 16.274 1.00 0.00 C ATOM 405 CG GLU A 27 29.791 27.156 17.286 1.00 0.00 C ATOM 406 CD GLU A 27 29.859 27.656 18.736 1.00 0.00 C ATOM 407 OE1 GLU A 27 30.824 28.356 19.131 1.00 0.00 O ATOM 408 OE2 GLU A 27 28.955 27.302 19.532 1.00 0.00 O1- ATOM 0 H GLU A 27 28.711 28.875 14.612 1.00 0.00 H new ATOM 0 HA GLU A 27 30.128 29.958 16.972 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.610 27.424 15.322 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.652 27.985 16.615 1.00 0.00 H new ATOM 0 HG2 GLU A 27 28.749 27.164 16.966 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.124 26.118 17.262 1.00 0.00 H new ATOM 415 N CYS A 28 32.350 30.292 15.468 1.00 0.00 N ATOM 416 CA CYS A 28 33.392 30.926 14.645 1.00 0.00 C ATOM 417 C CYS A 28 34.448 29.919 14.139 1.00 0.00 C ATOM 418 O CYS A 28 34.739 28.927 14.817 1.00 0.00 O ATOM 419 CB CYS A 28 34.039 32.092 15.407 1.00 0.00 C ATOM 420 SG CYS A 28 32.918 33.336 16.107 1.00 0.00 S ATOM 0 H CYS A 28 32.678 30.017 16.394 1.00 0.00 H new ATOM 0 HA CYS A 28 32.906 31.322 13.754 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.636 31.677 16.219 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.729 32.598 14.731 1.00 0.00 H new ATOM 425 N VAL A 29 35.049 30.176 12.968 1.00 0.00 N ATOM 426 CA VAL A 29 35.986 29.253 12.280 1.00 0.00 C ATOM 427 C VAL A 29 37.462 29.719 12.268 1.00 0.00 C ATOM 428 O VAL A 29 37.826 30.579 11.464 1.00 0.00 O ATOM 429 CB VAL A 29 35.506 28.943 10.848 1.00 0.00 C ATOM 430 CG1 VAL A 29 34.286 28.013 10.908 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.133 30.172 9.999 1.00 0.00 C ATOM 0 H VAL A 29 34.900 31.046 12.457 1.00 0.00 H new ATOM 0 HA VAL A 29 35.972 28.341 12.877 1.00 0.00 H new ATOM 0 HB VAL A 29 36.361 28.479 10.357 1.00 0.00 H new ATOM 0 HG11 VAL A 29 33.946 27.793 9.896 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.561 27.084 11.408 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.484 28.500 11.463 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.809 29.847 9.011 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.324 30.718 10.485 1.00 0.00 H new ATOM 0 HG23 VAL A 29 36.002 30.823 9.900 1.00 0.00 H new ATOM 441 N PRO A 30 38.364 29.151 13.094 1.00 0.00 N ATOM 442 CA PRO A 30 39.780 29.555 13.168 1.00 0.00 C ATOM 443 C PRO A 30 40.683 29.060 12.011 1.00 0.00 C ATOM 444 O PRO A 30 41.887 28.835 12.183 1.00 0.00 O ATOM 445 CB PRO A 30 40.243 29.119 14.563 1.00 0.00 C ATOM 446 CG PRO A 30 39.410 27.868 14.817 1.00 0.00 C ATOM 447 CD PRO A 30 38.070 28.207 14.165 1.00 0.00 C ATOM 0 HA PRO A 30 39.873 30.632 13.030 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.312 28.906 14.587 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.055 29.889 15.311 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.864 26.984 14.370 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.300 27.666 15.882 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.591 27.310 13.772 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.384 28.644 14.891 1.00 0.00 H new ATOM 455 N TYR A 31 40.109 28.915 10.812 1.00 0.00 N ATOM 456 CA TYR A 31 40.810 28.582 9.561 1.00 0.00 C ATOM 457 C TYR A 31 41.874 29.630 9.217 1.00 0.00 C ATOM 458 O TYR A 31 41.589 30.841 9.352 1.00 0.00 O ATOM 459 CB TYR A 31 39.798 28.442 8.404 1.00 0.00 C ATOM 460 CG TYR A 31 38.596 27.522 8.590 1.00 0.00 C ATOM 461 CD1 TYR A 31 38.598 26.461 9.521 1.00 0.00 C ATOM 462 CD2 TYR A 31 37.453 27.734 7.792 1.00 0.00 C ATOM 463 CE1 TYR A 31 37.455 25.651 9.681 1.00 0.00 C ATOM 464 CE2 TYR A 31 36.314 26.918 7.940 1.00 0.00 C ATOM 465 CZ TYR A 31 36.308 25.877 8.894 1.00 0.00 C ATOM 466 OH TYR A 31 35.198 25.105 9.053 1.00 0.00 O ATOM 467 OXT TYR A 31 42.995 29.240 8.817 1.00 0.00 O1- ATOM 0 H TYR A 31 39.104 29.030 10.678 1.00 0.00 H new ATOM 0 HA TYR A 31 41.319 27.629 9.706 1.00 0.00 H new ATOM 0 HB2 TYR A 31 39.420 29.438 8.174 1.00 0.00 H new ATOM 0 HB3 TYR A 31 40.345 28.098 7.526 1.00 0.00 H new ATOM 0 HD1 TYR A 31 39.480 26.269 10.114 1.00 0.00 H new ATOM 0 HD2 TYR A 31 37.451 28.529 7.061 1.00 0.00 H new ATOM 0 HE1 TYR A 31 37.459 24.854 10.410 1.00 0.00 H new ATOM 0 HE2 TYR A 31 35.444 27.089 7.323 1.00 0.00 H new ATOM 0 HH TYR A 31 34.502 25.401 8.430 1.00 0.00 H new TER 477 TYR A 31