USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 232 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.00706 X(o=0.0071,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+ -167:sc= -0.0304 (180deg=-0.239) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.096 23.902 16.719 1.00 0.00 N ATOM 2 CA ALA A 1 15.548 23.808 18.123 1.00 0.00 C ATOM 3 C ALA A 1 16.696 24.786 18.372 1.00 0.00 C ATOM 4 O ALA A 1 17.701 24.725 17.661 1.00 0.00 O ATOM 5 CB ALA A 1 15.972 22.375 18.477 1.00 0.00 C ATOM 0 H1 ALA A 1 14.316 23.233 16.560 1.00 0.00 H new ATOM 0 H2 ALA A 1 14.768 24.869 16.524 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.886 23.669 16.084 1.00 0.00 H new ATOM 0 HA ALA A 1 14.711 24.074 18.769 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.299 22.339 19.516 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.127 21.701 18.339 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.791 22.067 17.828 1.00 0.00 H new ATOM 13 N PHE A 2 16.563 25.681 19.353 1.00 0.00 N ATOM 14 CA PHE A 2 17.577 26.686 19.721 1.00 0.00 C ATOM 15 C PHE A 2 18.552 26.218 20.826 1.00 0.00 C ATOM 16 O PHE A 2 18.320 25.210 21.499 1.00 0.00 O ATOM 17 CB PHE A 2 16.867 27.990 20.122 1.00 0.00 C ATOM 18 CG PHE A 2 15.950 28.577 19.062 1.00 0.00 C ATOM 19 CD1 PHE A 2 16.362 28.645 17.716 1.00 0.00 C ATOM 20 CD2 PHE A 2 14.680 29.066 19.423 1.00 0.00 C ATOM 21 CE1 PHE A 2 15.497 29.160 16.738 1.00 0.00 C ATOM 22 CE2 PHE A 2 13.823 29.602 18.446 1.00 0.00 C ATOM 23 CZ PHE A 2 14.226 29.641 17.099 1.00 0.00 C ATOM 0 H PHE A 2 15.725 25.733 19.933 1.00 0.00 H new ATOM 0 HA PHE A 2 18.204 26.851 18.844 1.00 0.00 H new ATOM 0 HB2 PHE A 2 16.283 27.805 21.023 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.622 28.733 20.378 1.00 0.00 H new ATOM 0 HD1 PHE A 2 17.346 28.300 17.436 1.00 0.00 H new ATOM 0 HD2 PHE A 2 14.363 29.029 20.455 1.00 0.00 H new ATOM 0 HE1 PHE A 2 15.809 29.187 15.704 1.00 0.00 H new ATOM 0 HE2 PHE A 2 12.854 29.984 18.730 1.00 0.00 H new ATOM 0 HZ PHE A 2 13.562 30.039 16.345 1.00 0.00 H new ATOM 33 N CYS A 3 19.644 26.966 21.028 1.00 0.00 N ATOM 34 CA CYS A 3 20.695 26.646 22.002 1.00 0.00 C ATOM 35 C CYS A 3 20.206 26.615 23.464 1.00 0.00 C ATOM 36 O CYS A 3 19.528 27.542 23.917 1.00 0.00 O ATOM 37 CB CYS A 3 21.818 27.683 21.863 1.00 0.00 C ATOM 38 SG CYS A 3 23.101 27.615 23.140 1.00 0.00 S ATOM 0 H CYS A 3 19.825 27.826 20.510 1.00 0.00 H new ATOM 0 HA CYS A 3 21.043 25.638 21.778 1.00 0.00 H new ATOM 0 HB2 CYS A 3 22.291 27.553 20.890 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.373 28.678 21.871 1.00 0.00 H new ATOM 43 N ASN A 4 20.627 25.595 24.223 1.00 0.00 N ATOM 44 CA ASN A 4 20.458 25.479 25.675 1.00 0.00 C ATOM 45 C ASN A 4 21.799 25.079 26.327 1.00 0.00 C ATOM 46 O ASN A 4 22.126 23.894 26.444 1.00 0.00 O ATOM 47 CB ASN A 4 19.332 24.469 25.964 1.00 0.00 C ATOM 48 CG ASN A 4 17.951 25.002 25.634 1.00 0.00 C ATOM 49 OD1 ASN A 4 17.250 25.538 26.484 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.516 24.870 24.406 1.00 0.00 N ATOM 0 H ASN A 4 21.116 24.794 23.823 1.00 0.00 H new ATOM 0 HA ASN A 4 20.169 26.436 26.110 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.511 23.561 25.388 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.364 24.190 27.017 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.590 25.214 24.153 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.104 24.423 23.702 1.00 0.00 H new ATOM 57 N LEU A 5 22.605 26.066 26.739 1.00 0.00 N ATOM 58 CA LEU A 5 23.992 25.852 27.178 1.00 0.00 C ATOM 59 C LEU A 5 24.098 24.958 28.423 1.00 0.00 C ATOM 60 O LEU A 5 24.970 24.089 28.482 1.00 0.00 O ATOM 61 CB LEU A 5 24.674 27.222 27.372 1.00 0.00 C ATOM 62 CG LEU A 5 26.171 27.133 27.745 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.933 28.341 27.202 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.419 27.107 29.258 1.00 0.00 C ATOM 0 H LEU A 5 22.312 27.042 26.778 1.00 0.00 H new ATOM 0 HA LEU A 5 24.520 25.301 26.400 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.573 27.800 26.453 1.00 0.00 H new ATOM 0 HB3 LEU A 5 24.148 27.771 28.153 1.00 0.00 H new ATOM 0 HG LEU A 5 26.518 26.198 27.306 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.985 28.260 27.475 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.841 28.371 26.116 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.517 29.255 27.627 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.490 27.044 29.450 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.023 28.018 29.707 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.921 26.241 29.694 1.00 0.00 H new ATOM 76 N ARG A 6 23.203 25.119 29.404 1.00 0.00 N ATOM 77 CA ARG A 6 23.224 24.332 30.651 1.00 0.00 C ATOM 78 C ARG A 6 22.844 22.871 30.397 1.00 0.00 C ATOM 79 O ARG A 6 23.459 21.974 30.968 1.00 0.00 O ATOM 80 CB ARG A 6 22.320 25.004 31.698 1.00 0.00 C ATOM 81 CG ARG A 6 22.939 26.309 32.232 1.00 0.00 C ATOM 82 CD ARG A 6 21.946 27.127 33.071 1.00 0.00 C ATOM 83 NE ARG A 6 20.916 27.751 32.219 1.00 0.00 N ATOM 84 CZ ARG A 6 19.610 27.694 32.388 1.00 0.00 C ATOM 85 NH1 ARG A 6 19.052 27.297 33.493 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 18.801 28.033 31.430 1.00 0.00 N ATOM 0 H ARG A 6 22.442 25.797 29.360 1.00 0.00 H new ATOM 0 HA ARG A 6 24.240 24.313 31.046 1.00 0.00 H new ATOM 0 HB2 ARG A 6 21.347 25.217 31.255 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.150 24.317 32.526 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.814 26.072 32.838 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.286 26.913 31.394 1.00 0.00 H new ATOM 0 HD2 ARG A 6 21.469 26.481 33.808 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.482 27.899 33.623 1.00 0.00 H new ATOM 0 HE ARG A 6 21.249 28.282 31.415 1.00 0.00 H new ATOM 0 HH11 ARG A 6 19.631 27.010 34.282 1.00 0.00 H new ATOM 0 HH12 ARG A 6 18.035 27.272 33.571 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.174 28.348 30.535 1.00 0.00 H new ATOM 0 HH22 ARG A 6 17.792 27.984 31.573 1.00 0.00 H new ATOM 100 N ARG A 7 21.922 22.609 29.457 1.00 0.00 N ATOM 101 CA ARG A 7 21.635 21.247 28.962 1.00 0.00 C ATOM 102 C ARG A 7 22.837 20.639 28.230 1.00 0.00 C ATOM 103 O ARG A 7 23.128 19.455 28.423 1.00 0.00 O ATOM 104 CB ARG A 7 20.401 21.257 28.041 1.00 0.00 C ATOM 105 CG ARG A 7 19.060 21.513 28.754 1.00 0.00 C ATOM 106 CD ARG A 7 18.739 20.542 29.902 1.00 0.00 C ATOM 107 NE ARG A 7 18.987 19.134 29.533 1.00 0.00 N ATOM 108 CZ ARG A 7 18.596 18.061 30.189 1.00 0.00 C ATOM 109 NH1 ARG A 7 17.810 18.081 31.218 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 19.010 16.893 29.817 1.00 0.00 N ATOM 0 H ARG A 7 21.353 23.333 29.017 1.00 0.00 H new ATOM 0 HA ARG A 7 21.427 20.623 29.831 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.542 22.023 27.278 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.344 20.299 27.524 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.063 22.529 29.148 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.258 21.459 28.018 1.00 0.00 H new ATOM 0 HD2 ARG A 7 19.344 20.799 30.772 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.695 20.660 30.193 1.00 0.00 H new ATOM 0 HE ARG A 7 19.519 18.975 28.677 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.452 18.969 31.569 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.549 17.208 31.677 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.637 16.805 29.018 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.709 16.060 30.323 1.00 0.00 H new ATOM 124 N CYS A 8 23.539 21.437 27.427 1.00 0.00 N ATOM 125 CA CYS A 8 24.737 21.016 26.703 1.00 0.00 C ATOM 126 C CYS A 8 25.899 20.653 27.648 1.00 0.00 C ATOM 127 O CYS A 8 26.476 19.573 27.523 1.00 0.00 O ATOM 128 CB CYS A 8 25.111 22.118 25.702 1.00 0.00 C ATOM 129 SG CYS A 8 26.611 21.826 24.727 1.00 0.00 S ATOM 0 H CYS A 8 23.287 22.411 27.259 1.00 0.00 H new ATOM 0 HA CYS A 8 24.524 20.096 26.158 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.276 22.257 25.015 1.00 0.00 H new ATOM 0 HB3 CYS A 8 25.233 23.053 26.249 1.00 0.00 H new ATOM 134 N GLU A 9 26.225 21.487 28.643 1.00 0.00 N ATOM 135 CA GLU A 9 27.373 21.213 29.523 1.00 0.00 C ATOM 136 C GLU A 9 27.181 19.986 30.428 1.00 0.00 C ATOM 137 O GLU A 9 28.148 19.265 30.680 1.00 0.00 O ATOM 138 CB GLU A 9 27.797 22.460 30.304 1.00 0.00 C ATOM 139 CG GLU A 9 27.016 22.788 31.586 1.00 0.00 C ATOM 140 CD GLU A 9 27.702 22.356 32.898 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.930 22.543 33.066 1.00 0.00 O ATOM 142 OE2 GLU A 9 27.003 21.893 33.832 1.00 0.00 O1- ATOM 0 H GLU A 9 25.720 22.346 28.859 1.00 0.00 H new ATOM 0 HA GLU A 9 28.199 20.947 28.863 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.849 22.351 30.568 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.724 23.318 29.636 1.00 0.00 H new ATOM 0 HG2 GLU A 9 26.842 23.863 31.622 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.039 22.309 31.530 1.00 0.00 H new ATOM 149 N LEU A 10 25.942 19.699 30.848 1.00 0.00 N ATOM 150 CA LEU A 10 25.530 18.497 31.563 1.00 0.00 C ATOM 151 C LEU A 10 25.712 17.248 30.678 1.00 0.00 C ATOM 152 O LEU A 10 26.191 16.214 31.148 1.00 0.00 O ATOM 153 CB LEU A 10 24.070 18.778 31.999 1.00 0.00 C ATOM 154 CG LEU A 10 23.136 17.570 32.092 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.514 16.612 33.218 1.00 0.00 C ATOM 156 CD2 LEU A 10 21.693 18.025 32.313 1.00 0.00 C ATOM 0 H LEU A 10 25.163 20.337 30.687 1.00 0.00 H new ATOM 0 HA LEU A 10 26.137 18.278 32.441 1.00 0.00 H new ATOM 0 HB2 LEU A 10 24.094 19.265 32.974 1.00 0.00 H new ATOM 0 HB3 LEU A 10 23.636 19.490 31.297 1.00 0.00 H new ATOM 0 HG LEU A 10 23.235 17.040 31.145 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.815 15.775 33.234 1.00 0.00 H new ATOM 0 HD12 LEU A 10 24.525 16.238 33.054 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.472 17.137 34.172 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.042 17.153 32.377 1.00 0.00 H new ATOM 0 HD22 LEU A 10 21.629 18.594 33.240 1.00 0.00 H new ATOM 0 HD23 LEU A 10 21.378 18.653 31.480 1.00 0.00 H new ATOM 168 N SER A 11 25.389 17.360 29.385 1.00 0.00 N ATOM 169 CA SER A 11 25.583 16.291 28.397 1.00 0.00 C ATOM 170 C SER A 11 27.075 15.975 28.207 1.00 0.00 C ATOM 171 O SER A 11 27.505 14.825 28.341 1.00 0.00 O ATOM 172 CB SER A 11 24.922 16.710 27.079 1.00 0.00 C ATOM 173 OG SER A 11 24.827 15.626 26.186 1.00 0.00 O ATOM 0 H SER A 11 24.980 18.206 28.989 1.00 0.00 H new ATOM 0 HA SER A 11 25.114 15.375 28.755 1.00 0.00 H new ATOM 0 HB2 SER A 11 23.927 17.107 27.279 1.00 0.00 H new ATOM 0 HB3 SER A 11 25.499 17.513 26.620 1.00 0.00 H new ATOM 0 HG SER A 11 24.400 15.923 25.355 1.00 0.00 H new ATOM 179 N CYS A 12 27.901 17.008 27.999 1.00 0.00 N ATOM 180 CA CYS A 12 29.354 16.877 27.842 1.00 0.00 C ATOM 181 C CYS A 12 30.071 16.398 29.117 1.00 0.00 C ATOM 182 O CYS A 12 31.105 15.728 29.026 1.00 0.00 O ATOM 183 CB CYS A 12 29.913 18.219 27.375 1.00 0.00 C ATOM 184 SG CYS A 12 29.223 18.800 25.805 1.00 0.00 S ATOM 0 H CYS A 12 27.574 17.972 27.934 1.00 0.00 H new ATOM 0 HA CYS A 12 29.541 16.102 27.099 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.721 18.968 28.143 1.00 0.00 H new ATOM 0 HB3 CYS A 12 30.995 18.135 27.275 1.00 0.00 H new ATOM 189 N ARG A 13 29.503 16.649 30.308 1.00 0.00 N ATOM 190 CA ARG A 13 30.042 16.171 31.597 1.00 0.00 C ATOM 191 C ARG A 13 30.143 14.646 31.664 1.00 0.00 C ATOM 192 O ARG A 13 31.078 14.121 32.269 1.00 0.00 O ATOM 193 CB ARG A 13 29.161 16.676 32.749 1.00 0.00 C ATOM 194 CG ARG A 13 29.978 16.824 34.040 1.00 0.00 C ATOM 195 CD ARG A 13 29.094 17.126 35.251 1.00 0.00 C ATOM 196 NE ARG A 13 28.202 18.285 35.039 1.00 0.00 N ATOM 197 CZ ARG A 13 26.899 18.323 35.250 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.229 17.284 35.649 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 26.218 19.414 35.052 1.00 0.00 N ATOM 0 H ARG A 13 28.647 17.195 30.407 1.00 0.00 H new ATOM 0 HA ARG A 13 31.052 16.570 31.688 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.720 17.636 32.481 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.337 15.982 32.913 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.538 15.907 34.221 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.708 17.624 33.916 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.491 16.248 35.482 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.727 17.315 36.118 1.00 0.00 H new ATOM 0 HE ARG A 13 28.636 19.141 34.695 1.00 0.00 H new ATOM 0 HH11 ARG A 13 26.709 16.399 35.810 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.223 17.354 35.801 1.00 0.00 H new ATOM 0 HH21 ARG A 13 26.690 20.258 34.729 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.212 19.425 35.220 1.00 0.00 H new ATOM 213 N SER A 14 29.249 13.945 30.963 1.00 0.00 N ATOM 214 CA SER A 14 29.288 12.489 30.793 1.00 0.00 C ATOM 215 C SER A 14 30.573 12.007 30.107 1.00 0.00 C ATOM 216 O SER A 14 31.128 10.971 30.472 1.00 0.00 O ATOM 217 CB SER A 14 28.068 12.056 29.975 1.00 0.00 C ATOM 218 OG SER A 14 27.867 10.658 30.095 1.00 0.00 O ATOM 0 H SER A 14 28.460 14.383 30.487 1.00 0.00 H new ATOM 0 HA SER A 14 29.272 12.035 31.784 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.182 12.589 30.321 1.00 0.00 H new ATOM 0 HB3 SER A 14 28.211 12.321 28.927 1.00 0.00 H new ATOM 0 HG SER A 14 27.083 10.394 29.569 1.00 0.00 H new ATOM 224 N LEU A 15 31.059 12.774 29.123 1.00 0.00 N ATOM 225 CA LEU A 15 32.300 12.511 28.384 1.00 0.00 C ATOM 226 C LEU A 15 33.554 12.878 29.193 1.00 0.00 C ATOM 227 O LEU A 15 34.626 12.324 28.941 1.00 0.00 O ATOM 228 CB LEU A 15 32.303 13.313 27.066 1.00 0.00 C ATOM 229 CG LEU A 15 31.014 13.273 26.231 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.216 14.067 24.944 1.00 0.00 C ATOM 231 CD2 LEU A 15 30.608 11.845 25.865 1.00 0.00 C ATOM 0 H LEU A 15 30.585 13.621 28.810 1.00 0.00 H new ATOM 0 HA LEU A 15 32.331 11.440 28.184 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.524 14.354 27.302 1.00 0.00 H new ATOM 0 HB3 LEU A 15 33.121 12.946 26.446 1.00 0.00 H new ATOM 0 HG LEU A 15 30.220 13.709 26.838 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.301 14.039 24.352 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.458 15.101 25.189 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.033 13.629 24.371 1.00 0.00 H new ATOM 0 HD21 LEU A 15 29.692 11.867 25.275 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.403 11.379 25.283 1.00 0.00 H new ATOM 0 HD23 LEU A 15 30.440 11.270 26.776 1.00 0.00 H new ATOM 243 N GLY A 16 33.416 13.835 30.121 1.00 0.00 N ATOM 244 CA GLY A 16 34.490 14.392 30.957 1.00 0.00 C ATOM 245 C GLY A 16 34.870 15.847 30.637 1.00 0.00 C ATOM 246 O GLY A 16 35.863 16.325 31.190 1.00 0.00 O ATOM 0 H GLY A 16 32.511 14.262 30.319 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.185 14.333 32.002 1.00 0.00 H new ATOM 0 HA3 GLY A 16 35.377 13.768 30.848 1.00 0.00 H new ATOM 250 N LEU A 17 34.114 16.555 29.775 1.00 0.00 N ATOM 251 CA LEU A 17 34.468 17.898 29.278 1.00 0.00 C ATOM 252 C LEU A 17 33.313 18.921 29.345 1.00 0.00 C ATOM 253 O LEU A 17 32.170 18.572 29.652 1.00 0.00 O ATOM 254 CB LEU A 17 35.137 17.810 27.884 1.00 0.00 C ATOM 255 CG LEU A 17 34.582 16.798 26.861 1.00 0.00 C ATOM 256 CD1 LEU A 17 34.886 17.292 25.447 1.00 0.00 C ATOM 257 CD2 LEU A 17 35.237 15.416 26.960 1.00 0.00 C ATOM 0 H LEU A 17 33.231 16.206 29.401 1.00 0.00 H new ATOM 0 HA LEU A 17 35.207 18.303 29.969 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.088 18.800 27.430 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.192 17.581 28.037 1.00 0.00 H new ATOM 0 HG LEU A 17 33.516 16.714 27.074 1.00 0.00 H new ATOM 0 HD11 LEU A 17 34.495 16.579 24.721 1.00 0.00 H new ATOM 0 HD12 LEU A 17 34.416 18.263 25.292 1.00 0.00 H new ATOM 0 HD13 LEU A 17 35.964 17.387 25.319 1.00 0.00 H new ATOM 0 HD21 LEU A 17 34.801 14.752 26.213 1.00 0.00 H new ATOM 0 HD22 LEU A 17 36.309 15.508 26.783 1.00 0.00 H new ATOM 0 HD23 LEU A 17 35.068 15.004 27.955 1.00 0.00 H new ATOM 269 N LEU A 18 33.634 20.196 29.108 1.00 0.00 N ATOM 270 CA LEU A 18 32.681 21.308 29.054 1.00 0.00 C ATOM 271 C LEU A 18 31.861 21.255 27.755 1.00 0.00 C ATOM 272 O LEU A 18 32.170 20.491 26.839 1.00 0.00 O ATOM 273 CB LEU A 18 33.395 22.675 29.188 1.00 0.00 C ATOM 274 CG LEU A 18 34.367 22.855 30.372 1.00 0.00 C ATOM 275 CD1 LEU A 18 35.792 22.409 30.033 1.00 0.00 C ATOM 276 CD2 LEU A 18 34.454 24.338 30.744 1.00 0.00 C ATOM 0 H LEU A 18 34.596 20.492 28.943 1.00 0.00 H new ATOM 0 HA LEU A 18 32.003 21.203 29.901 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.949 22.858 28.267 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.631 23.449 29.259 1.00 0.00 H new ATOM 0 HG LEU A 18 33.977 22.244 31.186 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.436 22.557 30.900 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.788 21.354 29.760 1.00 0.00 H new ATOM 0 HD13 LEU A 18 36.169 22.999 29.197 1.00 0.00 H new ATOM 0 HD21 LEU A 18 35.141 24.464 31.581 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.817 24.907 29.888 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.466 24.700 31.028 1.00 0.00 H new ATOM 288 N GLY A 19 30.856 22.120 27.638 1.00 0.00 N ATOM 289 CA GLY A 19 30.010 22.232 26.447 1.00 0.00 C ATOM 290 C GLY A 19 29.393 23.616 26.266 1.00 0.00 C ATOM 291 O GLY A 19 29.064 24.277 27.253 1.00 0.00 O ATOM 0 H GLY A 19 30.601 22.774 28.378 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.603 21.989 25.565 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.212 21.492 26.507 1.00 0.00 H new ATOM 295 N LYS A 20 29.244 24.035 25.005 1.00 0.00 N ATOM 296 CA LYS A 20 28.568 25.270 24.566 1.00 0.00 C ATOM 297 C LYS A 20 28.050 25.126 23.128 1.00 0.00 C ATOM 298 O LYS A 20 28.245 24.079 22.512 1.00 0.00 O ATOM 299 CB LYS A 20 29.475 26.496 24.807 1.00 0.00 C ATOM 300 CG LYS A 20 30.848 26.515 24.116 1.00 0.00 C ATOM 301 CD LYS A 20 30.791 26.820 22.611 1.00 0.00 C ATOM 302 CE LYS A 20 32.187 26.958 21.995 1.00 0.00 C ATOM 303 NZ LYS A 20 32.961 28.079 22.575 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.609 23.497 24.219 1.00 0.00 H new ATOM 0 HA LYS A 20 27.679 25.442 25.172 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.928 27.385 24.492 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.639 26.586 25.881 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.477 27.260 24.603 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.329 25.548 24.261 1.00 0.00 H new ATOM 0 HD2 LYS A 20 30.248 26.024 22.101 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.232 27.742 22.450 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.737 26.028 22.141 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.092 27.106 20.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.796 28.267 21.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.364 28.930 22.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 33.268 27.828 23.537 1.00 0.00 H new ATOM 317 N CYS A 21 27.374 26.137 22.589 1.00 0.00 N ATOM 318 CA CYS A 21 26.709 26.045 21.289 1.00 0.00 C ATOM 319 C CYS A 21 27.535 26.593 20.110 1.00 0.00 C ATOM 320 O CYS A 21 28.389 27.470 20.266 1.00 0.00 O ATOM 321 CB CYS A 21 25.367 26.767 21.398 1.00 0.00 C ATOM 322 SG CYS A 21 24.231 26.022 22.601 1.00 0.00 S ATOM 0 H CYS A 21 27.271 27.046 23.041 1.00 0.00 H new ATOM 0 HA CYS A 21 26.576 24.988 21.058 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.545 27.806 21.676 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.889 26.776 20.418 1.00 0.00 H new ATOM 327 N ILE A 22 27.244 26.090 18.908 1.00 0.00 N ATOM 328 CA ILE A 22 27.713 26.619 17.625 1.00 0.00 C ATOM 329 C ILE A 22 26.689 26.275 16.532 1.00 0.00 C ATOM 330 O ILE A 22 26.353 25.114 16.304 1.00 0.00 O ATOM 331 CB ILE A 22 29.150 26.141 17.319 1.00 0.00 C ATOM 332 CG1 ILE A 22 29.705 26.910 16.104 1.00 0.00 C ATOM 333 CG2 ILE A 22 29.260 24.621 17.110 1.00 0.00 C ATOM 334 CD1 ILE A 22 31.227 26.802 15.982 1.00 0.00 C ATOM 0 H ILE A 22 26.650 25.268 18.798 1.00 0.00 H new ATOM 0 HA ILE A 22 27.782 27.706 17.666 1.00 0.00 H new ATOM 0 HB ILE A 22 29.754 26.359 18.199 1.00 0.00 H new ATOM 0 HG12 ILE A 22 29.243 26.526 15.194 1.00 0.00 H new ATOM 0 HG13 ILE A 22 29.425 27.960 16.185 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.296 24.357 16.899 1.00 0.00 H new ATOM 0 HG22 ILE A 22 28.930 24.105 18.012 1.00 0.00 H new ATOM 0 HG23 ILE A 22 28.632 24.323 16.271 1.00 0.00 H new ATOM 0 HD11 ILE A 22 31.563 27.362 15.109 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.694 27.212 16.878 1.00 0.00 H new ATOM 0 HD13 ILE A 22 31.510 25.755 15.872 1.00 0.00 H new ATOM 346 N GLY A 23 26.146 27.289 15.864 1.00 0.00 N ATOM 347 CA GLY A 23 24.991 27.141 14.965 1.00 0.00 C ATOM 348 C GLY A 23 23.712 26.734 15.713 1.00 0.00 C ATOM 349 O GLY A 23 22.934 25.928 15.209 1.00 0.00 O ATOM 0 H GLY A 23 26.493 28.246 15.928 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.819 28.082 14.442 1.00 0.00 H new ATOM 0 HA3 GLY A 23 25.219 26.392 14.207 1.00 0.00 H new ATOM 353 N GLU A 24 23.526 27.234 16.941 1.00 0.00 N ATOM 354 CA GLU A 24 22.443 26.900 17.882 1.00 0.00 C ATOM 355 C GLU A 24 22.370 25.430 18.352 1.00 0.00 C ATOM 356 O GLU A 24 21.403 25.036 19.005 1.00 0.00 O ATOM 357 CB GLU A 24 21.090 27.466 17.404 1.00 0.00 C ATOM 358 CG GLU A 24 21.091 28.996 17.285 1.00 0.00 C ATOM 359 CD GLU A 24 21.246 29.680 18.648 1.00 0.00 C ATOM 360 OE1 GLU A 24 20.304 29.609 19.479 1.00 0.00 O ATOM 361 OE2 GLU A 24 22.313 30.300 18.891 1.00 0.00 O1- ATOM 0 H GLU A 24 24.166 27.926 17.331 1.00 0.00 H new ATOM 0 HA GLU A 24 22.714 27.412 18.805 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.842 27.032 16.436 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.308 27.161 18.100 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.904 29.308 16.629 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.162 29.324 16.819 1.00 0.00 H new ATOM 368 N GLU A 25 23.397 24.624 18.080 1.00 0.00 N ATOM 369 CA GLU A 25 23.507 23.225 18.520 1.00 0.00 C ATOM 370 C GLU A 25 24.811 22.950 19.293 1.00 0.00 C ATOM 371 O GLU A 25 25.822 23.632 19.122 1.00 0.00 O ATOM 372 CB GLU A 25 23.249 22.257 17.349 1.00 0.00 C ATOM 373 CG GLU A 25 24.188 22.421 16.148 1.00 0.00 C ATOM 374 CD GLU A 25 23.609 21.751 14.897 1.00 0.00 C ATOM 375 OE1 GLU A 25 24.028 20.615 14.566 1.00 0.00 O ATOM 376 OE2 GLU A 25 22.790 22.382 14.176 1.00 0.00 O1- ATOM 0 H GLU A 25 24.200 24.931 17.532 1.00 0.00 H new ATOM 0 HA GLU A 25 22.718 23.036 19.248 1.00 0.00 H new ATOM 0 HB2 GLU A 25 23.332 21.235 17.718 1.00 0.00 H new ATOM 0 HB3 GLU A 25 22.222 22.390 17.008 1.00 0.00 H new ATOM 0 HG2 GLU A 25 24.352 23.481 15.953 1.00 0.00 H new ATOM 0 HG3 GLU A 25 25.160 21.985 16.380 1.00 0.00 H new ATOM 383 N CYS A 26 24.756 21.990 20.218 1.00 0.00 N ATOM 384 CA CYS A 26 25.783 21.708 21.223 1.00 0.00 C ATOM 385 C CYS A 26 27.066 21.048 20.672 1.00 0.00 C ATOM 386 O CYS A 26 27.000 20.073 19.918 1.00 0.00 O ATOM 387 CB CYS A 26 25.121 20.816 22.282 1.00 0.00 C ATOM 388 SG CYS A 26 26.181 20.181 23.611 1.00 0.00 S ATOM 0 H CYS A 26 23.958 21.359 20.290 1.00 0.00 H new ATOM 0 HA CYS A 26 26.134 22.655 21.633 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.308 21.380 22.739 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.671 19.964 21.773 1.00 0.00 H new ATOM 393 N GLU A 27 28.231 21.524 21.125 1.00 0.00 N ATOM 394 CA GLU A 27 29.546 20.904 20.918 1.00 0.00 C ATOM 395 C GLU A 27 30.386 20.936 22.211 1.00 0.00 C ATOM 396 O GLU A 27 30.507 21.965 22.884 1.00 0.00 O ATOM 397 CB GLU A 27 30.306 21.567 19.753 1.00 0.00 C ATOM 398 CG GLU A 27 29.870 21.108 18.348 1.00 0.00 C ATOM 399 CD GLU A 27 30.210 19.642 18.019 1.00 0.00 C ATOM 400 OE1 GLU A 27 29.622 19.070 17.069 1.00 0.00 O ATOM 401 OE2 GLU A 27 31.109 19.035 18.654 1.00 0.00 O1- ATOM 0 H GLU A 27 28.287 22.386 21.668 1.00 0.00 H new ATOM 0 HA GLU A 27 29.376 19.861 20.651 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.177 22.647 19.823 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.371 21.365 19.871 1.00 0.00 H new ATOM 0 HG2 GLU A 27 28.793 21.248 18.252 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.343 21.752 17.607 1.00 0.00 H new ATOM 408 N CYS A 28 30.987 19.794 22.558 1.00 0.00 N ATOM 409 CA CYS A 28 31.811 19.632 23.760 1.00 0.00 C ATOM 410 C CYS A 28 33.266 20.081 23.537 1.00 0.00 C ATOM 411 O CYS A 28 33.879 19.724 22.527 1.00 0.00 O ATOM 412 CB CYS A 28 31.724 18.178 24.238 1.00 0.00 C ATOM 413 SG CYS A 28 30.036 17.541 24.434 1.00 0.00 S ATOM 0 H CYS A 28 30.913 18.942 22.002 1.00 0.00 H new ATOM 0 HA CYS A 28 31.420 20.285 24.540 1.00 0.00 H new ATOM 0 HB2 CYS A 28 32.256 17.545 23.528 1.00 0.00 H new ATOM 0 HB3 CYS A 28 32.243 18.093 25.193 1.00 0.00 H new ATOM 418 N VAL A 29 33.847 20.817 24.494 1.00 0.00 N ATOM 419 CA VAL A 29 35.177 21.466 24.402 1.00 0.00 C ATOM 420 C VAL A 29 35.922 21.484 25.755 1.00 0.00 C ATOM 421 O VAL A 29 35.276 21.446 26.801 1.00 0.00 O ATOM 422 CB VAL A 29 35.066 22.917 23.875 1.00 0.00 C ATOM 423 CG1 VAL A 29 34.593 22.990 22.419 1.00 0.00 C ATOM 424 CG2 VAL A 29 34.147 23.803 24.723 1.00 0.00 C ATOM 0 H VAL A 29 33.392 20.988 25.391 1.00 0.00 H new ATOM 0 HA VAL A 29 35.750 20.863 23.698 1.00 0.00 H new ATOM 0 HB VAL A 29 36.085 23.297 23.943 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.535 24.033 22.107 1.00 0.00 H new ATOM 0 HG12 VAL A 29 35.299 22.459 21.780 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.608 22.530 22.333 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.115 24.806 24.298 1.00 0.00 H new ATOM 0 HG22 VAL A 29 33.142 23.381 24.733 1.00 0.00 H new ATOM 0 HG23 VAL A 29 34.530 23.853 25.742 1.00 0.00 H new ATOM 434 N PRO A 30 37.269 21.576 25.777 1.00 0.00 N ATOM 435 CA PRO A 30 38.072 21.659 27.007 1.00 0.00 C ATOM 436 C PRO A 30 38.588 23.075 27.372 1.00 0.00 C ATOM 437 O PRO A 30 39.182 23.253 28.436 1.00 0.00 O ATOM 438 CB PRO A 30 39.257 20.747 26.692 1.00 0.00 C ATOM 439 CG PRO A 30 39.539 21.048 25.220 1.00 0.00 C ATOM 440 CD PRO A 30 38.143 21.289 24.644 1.00 0.00 C ATOM 0 HA PRO A 30 37.469 21.380 27.871 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.118 20.971 27.322 1.00 0.00 H new ATOM 0 HB3 PRO A 30 39.011 19.697 26.850 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.180 21.922 25.102 1.00 0.00 H new ATOM 0 HG3 PRO A 30 40.041 20.215 24.727 1.00 0.00 H new ATOM 0 HD2 PRO A 30 38.152 22.122 23.941 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.793 20.414 24.097 1.00 0.00 H new ATOM 448 N TYR A 31 38.394 24.063 26.489 1.00 0.00 N ATOM 449 CA TYR A 31 39.040 25.389 26.504 1.00 0.00 C ATOM 450 C TYR A 31 38.841 26.259 27.764 1.00 0.00 C ATOM 451 O TYR A 31 39.855 26.515 28.459 1.00 0.00 O ATOM 452 CB TYR A 31 38.663 26.134 25.211 1.00 0.00 C ATOM 453 CG TYR A 31 38.801 25.356 23.904 1.00 0.00 C ATOM 454 CD1 TYR A 31 37.770 25.419 22.944 1.00 0.00 C ATOM 455 CD2 TYR A 31 39.963 24.597 23.634 1.00 0.00 C ATOM 456 CE1 TYR A 31 37.901 24.739 21.715 1.00 0.00 C ATOM 457 CE2 TYR A 31 40.101 23.915 22.408 1.00 0.00 C ATOM 458 CZ TYR A 31 39.071 23.995 21.443 1.00 0.00 C ATOM 459 OH TYR A 31 39.185 23.347 20.250 1.00 0.00 O ATOM 460 OXT TYR A 31 37.713 26.761 27.997 1.00 0.00 O1- ATOM 0 H TYR A 31 37.751 23.958 25.704 1.00 0.00 H new ATOM 0 HA TYR A 31 40.111 25.193 26.549 1.00 0.00 H new ATOM 0 HB2 TYR A 31 37.629 26.468 25.300 1.00 0.00 H new ATOM 0 HB3 TYR A 31 39.282 27.028 25.141 1.00 0.00 H new ATOM 0 HD1 TYR A 31 36.877 25.990 23.150 1.00 0.00 H new ATOM 0 HD2 TYR A 31 40.750 24.539 24.372 1.00 0.00 H new ATOM 0 HE1 TYR A 31 37.108 24.787 20.983 1.00 0.00 H new ATOM 0 HE2 TYR A 31 40.989 23.334 22.207 1.00 0.00 H new ATOM 0 HH TYR A 31 40.046 22.881 20.212 1.00 0.00 H new TER 470 TYR A 31