USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 231 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 GLY N :NH3+ -117:sc= 0.0694 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.048 K(o=-0.048,f=-3.2!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0122) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 42.362 15.498 19.018 1.00 0.00 N ATOM 2 CA GLY A 1 41.768 16.829 19.254 1.00 0.00 C ATOM 3 C GLY A 1 41.537 17.586 17.956 1.00 0.00 C ATOM 4 O GLY A 1 42.074 17.208 16.919 1.00 0.00 O ATOM 0 H1 GLY A 1 41.703 14.761 19.341 1.00 0.00 H new ATOM 0 H2 GLY A 1 42.547 15.376 18.002 1.00 0.00 H new ATOM 0 H3 GLY A 1 43.255 15.418 19.545 1.00 0.00 H new ATOM 0 HA2 GLY A 1 40.821 16.715 19.781 1.00 0.00 H new ATOM 0 HA3 GLY A 1 42.425 17.410 19.901 1.00 0.00 H new ATOM 10 N SER A 2 40.765 18.677 18.006 1.00 0.00 N ATOM 11 CA SER A 2 40.485 19.607 16.889 1.00 0.00 C ATOM 12 C SER A 2 39.816 19.002 15.638 1.00 0.00 C ATOM 13 O SER A 2 39.956 19.545 14.538 1.00 0.00 O ATOM 14 CB SER A 2 41.737 20.431 16.534 1.00 0.00 C ATOM 15 OG SER A 2 42.231 21.106 17.680 1.00 0.00 O ATOM 0 H SER A 2 40.292 18.956 18.866 1.00 0.00 H new ATOM 0 HA SER A 2 39.711 20.268 17.280 1.00 0.00 H new ATOM 0 HB2 SER A 2 42.509 19.775 16.131 1.00 0.00 H new ATOM 0 HB3 SER A 2 41.494 21.154 15.755 1.00 0.00 H new ATOM 0 HG SER A 2 43.027 21.623 17.437 1.00 0.00 H new ATOM 21 N ALA A 3 39.086 17.890 15.785 1.00 0.00 N ATOM 22 CA ALA A 3 38.438 17.182 14.675 1.00 0.00 C ATOM 23 C ALA A 3 37.078 16.552 15.040 1.00 0.00 C ATOM 24 O ALA A 3 36.998 15.725 15.957 1.00 0.00 O ATOM 25 CB ALA A 3 39.405 16.111 14.154 1.00 0.00 C ATOM 0 H ALA A 3 38.927 17.451 16.692 1.00 0.00 H new ATOM 0 HA ALA A 3 38.213 17.919 13.904 1.00 0.00 H new ATOM 0 HB1 ALA A 3 38.941 15.573 13.327 1.00 0.00 H new ATOM 0 HB2 ALA A 3 40.323 16.587 13.808 1.00 0.00 H new ATOM 0 HB3 ALA A 3 39.639 15.411 14.956 1.00 0.00 H new ATOM 31 N PHE A 4 36.062 16.874 14.236 1.00 0.00 N ATOM 32 CA PHE A 4 34.664 16.418 14.276 1.00 0.00 C ATOM 33 C PHE A 4 33.823 16.793 15.522 1.00 0.00 C ATOM 34 O PHE A 4 34.348 17.211 16.556 1.00 0.00 O ATOM 35 CB PHE A 4 34.584 14.929 13.895 1.00 0.00 C ATOM 36 CG PHE A 4 33.353 14.607 13.074 1.00 0.00 C ATOM 37 CD1 PHE A 4 33.279 15.051 11.741 1.00 0.00 C ATOM 38 CD2 PHE A 4 32.265 13.921 13.643 1.00 0.00 C ATOM 39 CE1 PHE A 4 32.111 14.844 10.989 1.00 0.00 C ATOM 40 CE2 PHE A 4 31.103 13.697 12.883 1.00 0.00 C ATOM 41 CZ PHE A 4 31.021 14.166 11.561 1.00 0.00 C ATOM 0 H PHE A 4 36.209 17.524 13.464 1.00 0.00 H new ATOM 0 HA PHE A 4 34.155 17.013 13.518 1.00 0.00 H new ATOM 0 HB2 PHE A 4 35.475 14.653 13.332 1.00 0.00 H new ATOM 0 HB3 PHE A 4 34.580 14.325 14.802 1.00 0.00 H new ATOM 0 HD1 PHE A 4 34.124 15.553 11.294 1.00 0.00 H new ATOM 0 HD2 PHE A 4 32.322 13.567 14.662 1.00 0.00 H new ATOM 0 HE1 PHE A 4 32.051 15.205 9.973 1.00 0.00 H new ATOM 0 HE2 PHE A 4 30.271 13.163 13.317 1.00 0.00 H new ATOM 0 HZ PHE A 4 30.121 14.006 10.985 1.00 0.00 H new ATOM 51 N CYS A 5 32.491 16.699 15.398 1.00 0.00 N ATOM 52 CA CYS A 5 31.496 17.042 16.426 1.00 0.00 C ATOM 53 C CYS A 5 30.097 16.466 16.094 1.00 0.00 C ATOM 54 O CYS A 5 29.797 16.180 14.932 1.00 0.00 O ATOM 55 CB CYS A 5 31.408 18.576 16.504 1.00 0.00 C ATOM 56 SG CYS A 5 30.439 19.317 17.856 1.00 0.00 S ATOM 0 H CYS A 5 32.057 16.366 14.537 1.00 0.00 H new ATOM 0 HA CYS A 5 31.809 16.610 17.376 1.00 0.00 H new ATOM 0 HB2 CYS A 5 32.424 18.964 16.572 1.00 0.00 H new ATOM 0 HB3 CYS A 5 30.992 18.934 15.562 1.00 0.00 H new ATOM 61 N ASN A 6 29.215 16.385 17.098 1.00 0.00 N ATOM 62 CA ASN A 6 27.756 16.358 16.931 1.00 0.00 C ATOM 63 C ASN A 6 27.165 17.683 17.449 1.00 0.00 C ATOM 64 O ASN A 6 27.251 17.965 18.646 1.00 0.00 O ATOM 65 CB ASN A 6 27.167 15.132 17.656 1.00 0.00 C ATOM 66 CG ASN A 6 25.658 14.988 17.501 1.00 0.00 C ATOM 67 OD1 ASN A 6 24.987 15.723 16.788 1.00 0.00 O ATOM 68 ND2 ASN A 6 25.075 14.015 18.157 1.00 0.00 N ATOM 0 H ASN A 6 29.504 16.335 18.075 1.00 0.00 H new ATOM 0 HA ASN A 6 27.495 16.263 15.877 1.00 0.00 H new ATOM 0 HB2 ASN A 6 27.649 14.231 17.276 1.00 0.00 H new ATOM 0 HB3 ASN A 6 27.409 15.199 18.717 1.00 0.00 H new ATOM 0 HD21 ASN A 6 24.068 13.874 18.072 1.00 0.00 H new ATOM 0 HD22 ASN A 6 25.628 13.399 18.753 1.00 0.00 H new ATOM 75 N LEU A 7 26.584 18.488 16.556 1.00 0.00 N ATOM 76 CA LEU A 7 26.081 19.835 16.855 1.00 0.00 C ATOM 77 C LEU A 7 24.646 20.034 16.349 1.00 0.00 C ATOM 78 O LEU A 7 23.738 20.246 17.152 1.00 0.00 O ATOM 79 CB LEU A 7 27.056 20.869 16.255 1.00 0.00 C ATOM 80 CG LEU A 7 26.728 22.337 16.589 1.00 0.00 C ATOM 81 CD1 LEU A 7 27.028 22.651 18.056 1.00 0.00 C ATOM 82 CD2 LEU A 7 27.569 23.264 15.711 1.00 0.00 C ATOM 0 H LEU A 7 26.446 18.217 15.582 1.00 0.00 H new ATOM 0 HA LEU A 7 26.035 19.972 17.935 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.062 20.647 16.610 1.00 0.00 H new ATOM 0 HB3 LEU A 7 27.067 20.751 15.171 1.00 0.00 H new ATOM 0 HG LEU A 7 25.665 22.493 16.403 1.00 0.00 H new ATOM 0 HD11 LEU A 7 26.787 23.694 18.262 1.00 0.00 H new ATOM 0 HD12 LEU A 7 26.426 22.006 18.697 1.00 0.00 H new ATOM 0 HD13 LEU A 7 28.085 22.477 18.257 1.00 0.00 H new ATOM 0 HD21 LEU A 7 27.335 24.302 15.949 1.00 0.00 H new ATOM 0 HD22 LEU A 7 28.627 23.079 15.896 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.345 23.073 14.661 1.00 0.00 H new ATOM 94 N ALA A 8 24.413 19.922 15.037 1.00 0.00 N ATOM 95 CA ALA A 8 23.133 20.291 14.423 1.00 0.00 C ATOM 96 C ALA A 8 21.966 19.322 14.713 1.00 0.00 C ATOM 97 O ALA A 8 20.813 19.670 14.454 1.00 0.00 O ATOM 98 CB ALA A 8 23.360 20.492 12.924 1.00 0.00 C ATOM 0 H ALA A 8 25.104 19.574 14.372 1.00 0.00 H new ATOM 0 HA ALA A 8 22.803 21.220 14.888 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.419 20.767 12.447 1.00 0.00 H new ATOM 0 HB2 ALA A 8 24.091 21.286 12.770 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.732 19.566 12.485 1.00 0.00 H new ATOM 104 N ALA A 9 22.227 18.136 15.274 1.00 0.00 N ATOM 105 CA ALA A 9 21.211 17.284 15.908 1.00 0.00 C ATOM 106 C ALA A 9 21.154 17.473 17.441 1.00 0.00 C ATOM 107 O ALA A 9 20.092 17.333 18.051 1.00 0.00 O ATOM 108 CB ALA A 9 21.513 15.827 15.550 1.00 0.00 C ATOM 0 H ALA A 9 23.164 17.734 15.301 1.00 0.00 H new ATOM 0 HA ALA A 9 20.229 17.572 15.532 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.769 15.177 16.011 1.00 0.00 H new ATOM 0 HB2 ALA A 9 21.480 15.704 14.467 1.00 0.00 H new ATOM 0 HB3 ALA A 9 22.505 15.560 15.916 1.00 0.00 H new ATOM 114 N CYS A 10 22.289 17.824 18.052 1.00 0.00 N ATOM 115 CA CYS A 10 22.459 17.981 19.497 1.00 0.00 C ATOM 116 C CYS A 10 21.715 19.208 20.043 1.00 0.00 C ATOM 117 O CYS A 10 21.001 19.101 21.036 1.00 0.00 O ATOM 118 CB CYS A 10 23.958 18.070 19.808 1.00 0.00 C ATOM 119 SG CYS A 10 24.340 18.161 21.573 1.00 0.00 S ATOM 0 H CYS A 10 23.146 18.013 17.533 1.00 0.00 H new ATOM 0 HA CYS A 10 22.023 17.114 19.993 1.00 0.00 H new ATOM 0 HB2 CYS A 10 24.459 17.200 19.383 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.370 18.949 19.312 1.00 0.00 H new ATOM 124 N GLU A 11 21.795 20.347 19.345 1.00 0.00 N ATOM 125 CA GLU A 11 20.978 21.547 19.597 1.00 0.00 C ATOM 126 C GLU A 11 19.494 21.211 19.798 1.00 0.00 C ATOM 127 O GLU A 11 18.855 21.723 20.715 1.00 0.00 O ATOM 128 CB GLU A 11 21.107 22.476 18.376 1.00 0.00 C ATOM 129 CG GLU A 11 22.340 23.381 18.431 1.00 0.00 C ATOM 130 CD GLU A 11 22.061 24.622 19.282 1.00 0.00 C ATOM 131 OE1 GLU A 11 21.464 25.591 18.758 1.00 0.00 O ATOM 132 OE2 GLU A 11 22.358 24.615 20.502 1.00 0.00 O ATOM 0 H GLU A 11 22.446 20.466 18.569 1.00 0.00 H new ATOM 0 HA GLU A 11 21.339 22.019 20.511 1.00 0.00 H new ATOM 0 HB2 GLU A 11 21.149 21.871 17.471 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.213 23.096 18.304 1.00 0.00 H new ATOM 0 HG2 GLU A 11 23.183 22.830 18.847 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.622 23.681 17.422 1.00 0.00 H new ATOM 139 N LEU A 12 18.968 20.305 18.969 1.00 0.00 N ATOM 140 CA LEU A 12 17.559 19.911 18.950 1.00 0.00 C ATOM 141 C LEU A 12 17.214 19.040 20.169 1.00 0.00 C ATOM 142 O LEU A 12 16.206 19.268 20.836 1.00 0.00 O ATOM 143 CB LEU A 12 17.248 19.180 17.627 1.00 0.00 C ATOM 144 CG LEU A 12 17.927 19.727 16.354 1.00 0.00 C ATOM 145 CD1 LEU A 12 17.492 18.889 15.155 1.00 0.00 C ATOM 146 CD2 LEU A 12 17.565 21.184 16.065 1.00 0.00 C ATOM 0 H LEU A 12 19.528 19.812 18.273 1.00 0.00 H new ATOM 0 HA LEU A 12 16.937 20.804 19.010 1.00 0.00 H new ATOM 0 HB2 LEU A 12 17.533 18.134 17.742 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.169 19.201 17.473 1.00 0.00 H new ATOM 0 HG LEU A 12 19.003 19.672 16.521 1.00 0.00 H new ATOM 0 HD11 LEU A 12 17.969 19.271 14.252 1.00 0.00 H new ATOM 0 HD12 LEU A 12 17.787 17.851 15.310 1.00 0.00 H new ATOM 0 HD13 LEU A 12 16.409 18.946 15.045 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.073 21.512 15.158 1.00 0.00 H new ATOM 0 HD22 LEU A 12 16.487 21.271 15.929 1.00 0.00 H new ATOM 0 HD23 LEU A 12 17.877 21.809 16.902 1.00 0.00 H new ATOM 158 N SER A 13 18.100 18.096 20.515 1.00 0.00 N ATOM 159 CA SER A 13 18.000 17.251 21.716 1.00 0.00 C ATOM 160 C SER A 13 18.216 18.039 23.020 1.00 0.00 C ATOM 161 O SER A 13 17.808 17.581 24.090 1.00 0.00 O ATOM 162 CB SER A 13 19.012 16.099 21.625 1.00 0.00 C ATOM 163 OG SER A 13 18.684 15.214 20.561 1.00 0.00 O ATOM 0 H SER A 13 18.927 17.893 19.954 1.00 0.00 H new ATOM 0 HA SER A 13 16.984 16.857 21.749 1.00 0.00 H new ATOM 0 HB2 SER A 13 20.013 16.501 21.472 1.00 0.00 H new ATOM 0 HB3 SER A 13 19.029 15.550 22.567 1.00 0.00 H new ATOM 0 HG SER A 13 19.344 14.490 20.522 1.00 0.00 H new ATOM 169 N CYS A 14 18.818 19.230 22.953 1.00 0.00 N ATOM 170 CA CYS A 14 19.053 20.128 24.090 1.00 0.00 C ATOM 171 C CYS A 14 18.007 21.253 24.244 1.00 0.00 C ATOM 172 O CYS A 14 17.941 21.884 25.301 1.00 0.00 O ATOM 173 CB CYS A 14 20.468 20.702 23.946 1.00 0.00 C ATOM 174 SG CYS A 14 21.801 19.520 24.288 1.00 0.00 S ATOM 0 H CYS A 14 19.168 19.610 22.074 1.00 0.00 H new ATOM 0 HA CYS A 14 18.952 19.544 25.005 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.590 21.083 22.932 1.00 0.00 H new ATOM 0 HB3 CYS A 14 20.572 21.552 24.621 1.00 0.00 H new ATOM 179 N ARG A 15 17.173 21.531 23.232 1.00 0.00 N ATOM 180 CA ARG A 15 16.330 22.739 23.205 1.00 0.00 C ATOM 181 C ARG A 15 15.302 22.826 24.341 1.00 0.00 C ATOM 182 O ARG A 15 15.049 23.924 24.846 1.00 0.00 O ATOM 183 CB ARG A 15 15.645 22.836 21.831 1.00 0.00 C ATOM 184 CG ARG A 15 15.173 24.262 21.504 1.00 0.00 C ATOM 185 CD ARG A 15 16.202 25.101 20.733 1.00 0.00 C ATOM 186 NE ARG A 15 17.486 25.304 21.437 1.00 0.00 N ATOM 187 CZ ARG A 15 18.686 25.256 20.885 1.00 0.00 C ATOM 188 NH1 ARG A 15 18.852 25.164 19.597 1.00 0.00 N ATOM 189 NH2 ARG A 15 19.760 25.326 21.614 1.00 0.00 N ATOM 0 H ARG A 15 17.063 20.931 22.414 1.00 0.00 H new ATOM 0 HA ARG A 15 16.990 23.591 23.369 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.338 22.501 21.059 1.00 0.00 H new ATOM 0 HB3 ARG A 15 14.790 22.160 21.807 1.00 0.00 H new ATOM 0 HG2 ARG A 15 14.255 24.204 20.919 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.926 24.774 22.434 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.400 24.618 19.776 1.00 0.00 H new ATOM 0 HD3 ARG A 15 15.765 26.075 20.514 1.00 0.00 H new ATOM 0 HE ARG A 15 17.442 25.498 22.437 1.00 0.00 H new ATOM 0 HH11 ARG A 15 18.041 25.127 18.980 1.00 0.00 H new ATOM 0 HH12 ARG A 15 19.793 25.129 19.205 1.00 0.00 H new ATOM 0 HH21 ARG A 15 19.684 25.419 22.627 1.00 0.00 H new ATOM 0 HH22 ARG A 15 20.679 25.288 21.173 1.00 0.00 H new ATOM 203 N SER A 16 14.755 21.697 24.800 1.00 0.00 N ATOM 204 CA SER A 16 13.711 21.681 25.842 1.00 0.00 C ATOM 205 C SER A 16 14.246 22.007 27.240 1.00 0.00 C ATOM 206 O SER A 16 13.460 22.261 28.149 1.00 0.00 O ATOM 207 CB SER A 16 12.972 20.337 25.894 1.00 0.00 C ATOM 208 OG SER A 16 12.532 19.934 24.607 1.00 0.00 O ATOM 0 H SER A 16 15.018 20.770 24.465 1.00 0.00 H new ATOM 0 HA SER A 16 13.016 22.469 25.552 1.00 0.00 H new ATOM 0 HB2 SER A 16 13.631 19.574 26.309 1.00 0.00 H new ATOM 0 HB3 SER A 16 12.116 20.417 26.564 1.00 0.00 H new ATOM 0 HG SER A 16 12.067 19.074 24.675 1.00 0.00 H new ATOM 214 N LEU A 17 15.574 22.017 27.427 1.00 0.00 N ATOM 215 CA LEU A 17 16.216 22.330 28.710 1.00 0.00 C ATOM 216 C LEU A 17 16.546 23.834 28.839 1.00 0.00 C ATOM 217 O LEU A 17 17.119 24.256 29.846 1.00 0.00 O ATOM 218 CB LEU A 17 17.459 21.443 28.955 1.00 0.00 C ATOM 219 CG LEU A 17 17.573 20.094 28.217 1.00 0.00 C ATOM 220 CD1 LEU A 17 18.880 19.413 28.616 1.00 0.00 C ATOM 221 CD2 LEU A 17 16.447 19.099 28.498 1.00 0.00 C ATOM 0 H LEU A 17 16.239 21.806 26.683 1.00 0.00 H new ATOM 0 HA LEU A 17 15.496 22.098 29.495 1.00 0.00 H new ATOM 0 HB2 LEU A 17 18.339 22.033 28.700 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.511 21.238 30.024 1.00 0.00 H new ATOM 0 HG LEU A 17 17.521 20.348 27.158 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.966 18.458 28.097 1.00 0.00 H new ATOM 0 HD12 LEU A 17 19.721 20.051 28.344 1.00 0.00 H new ATOM 0 HD13 LEU A 17 18.888 19.243 29.693 1.00 0.00 H new ATOM 0 HD21 LEU A 17 16.620 18.184 27.932 1.00 0.00 H new ATOM 0 HD22 LEU A 17 16.423 18.868 29.563 1.00 0.00 H new ATOM 0 HD23 LEU A 17 15.493 19.535 28.200 1.00 0.00 H new ATOM 233 N GLY A 18 16.215 24.644 27.822 1.00 0.00 N ATOM 234 CA GLY A 18 16.432 26.095 27.817 1.00 0.00 C ATOM 235 C GLY A 18 17.899 26.521 27.675 1.00 0.00 C ATOM 236 O GLY A 18 18.299 27.526 28.269 1.00 0.00 O ATOM 0 H GLY A 18 15.781 24.301 26.965 1.00 0.00 H new ATOM 0 HA2 GLY A 18 15.860 26.532 26.999 1.00 0.00 H new ATOM 0 HA3 GLY A 18 16.034 26.512 28.742 1.00 0.00 H new ATOM 240 N LEU A 19 18.717 25.740 26.961 1.00 0.00 N ATOM 241 CA LEU A 19 20.152 25.998 26.762 1.00 0.00 C ATOM 242 C LEU A 19 20.654 25.578 25.363 1.00 0.00 C ATOM 243 O LEU A 19 19.876 25.177 24.491 1.00 0.00 O ATOM 244 CB LEU A 19 20.941 25.388 27.951 1.00 0.00 C ATOM 245 CG LEU A 19 21.179 23.859 28.050 1.00 0.00 C ATOM 246 CD1 LEU A 19 20.889 23.372 29.472 1.00 0.00 C ATOM 247 CD2 LEU A 19 20.380 22.993 27.077 1.00 0.00 C ATOM 0 H LEU A 19 18.395 24.892 26.494 1.00 0.00 H new ATOM 0 HA LEU A 19 20.333 27.073 26.768 1.00 0.00 H new ATOM 0 HB2 LEU A 19 21.921 25.865 27.962 1.00 0.00 H new ATOM 0 HB3 LEU A 19 20.428 25.691 28.864 1.00 0.00 H new ATOM 0 HG LEU A 19 22.226 23.737 27.774 1.00 0.00 H new ATOM 0 HD11 LEU A 19 21.059 22.297 29.530 1.00 0.00 H new ATOM 0 HD12 LEU A 19 21.549 23.883 30.173 1.00 0.00 H new ATOM 0 HD13 LEU A 19 19.852 23.589 29.727 1.00 0.00 H new ATOM 0 HD21 LEU A 19 20.627 21.943 27.237 1.00 0.00 H new ATOM 0 HD22 LEU A 19 19.314 23.145 27.246 1.00 0.00 H new ATOM 0 HD23 LEU A 19 20.628 23.272 26.053 1.00 0.00 H new ATOM 259 N LEU A 20 21.972 25.645 25.160 1.00 0.00 N ATOM 260 CA LEU A 20 22.649 25.253 23.920 1.00 0.00 C ATOM 261 C LEU A 20 23.147 23.803 23.985 1.00 0.00 C ATOM 262 O LEU A 20 23.595 23.343 25.038 1.00 0.00 O ATOM 263 CB LEU A 20 23.804 26.229 23.623 1.00 0.00 C ATOM 264 CG LEU A 20 23.379 27.688 23.363 1.00 0.00 C ATOM 265 CD1 LEU A 20 24.624 28.539 23.118 1.00 0.00 C ATOM 266 CD2 LEU A 20 22.467 27.826 22.143 1.00 0.00 C ATOM 0 H LEU A 20 22.617 25.983 25.874 1.00 0.00 H new ATOM 0 HA LEU A 20 21.930 25.305 23.103 1.00 0.00 H new ATOM 0 HB2 LEU A 20 24.497 26.214 24.464 1.00 0.00 H new ATOM 0 HB3 LEU A 20 24.351 25.866 22.753 1.00 0.00 H new ATOM 0 HG LEU A 20 22.828 28.021 24.243 1.00 0.00 H new ATOM 0 HD11 LEU A 20 24.328 29.572 22.934 1.00 0.00 H new ATOM 0 HD12 LEU A 20 25.271 28.498 23.994 1.00 0.00 H new ATOM 0 HD13 LEU A 20 25.162 28.155 22.251 1.00 0.00 H new ATOM 0 HD21 LEU A 20 22.198 28.873 22.006 1.00 0.00 H new ATOM 0 HD22 LEU A 20 22.989 27.466 21.256 1.00 0.00 H new ATOM 0 HD23 LEU A 20 21.563 27.237 22.296 1.00 0.00 H new ATOM 278 N GLY A 21 23.119 23.102 22.849 1.00 0.00 N ATOM 279 CA GLY A 21 23.793 21.812 22.661 1.00 0.00 C ATOM 280 C GLY A 21 25.174 22.006 22.035 1.00 0.00 C ATOM 281 O GLY A 21 25.267 22.588 20.954 1.00 0.00 O ATOM 0 H GLY A 21 22.619 23.419 22.019 1.00 0.00 H new ATOM 0 HA2 GLY A 21 23.892 21.305 23.621 1.00 0.00 H new ATOM 0 HA3 GLY A 21 23.187 21.170 22.023 1.00 0.00 H new ATOM 285 N LYS A 22 26.240 21.552 22.705 1.00 0.00 N ATOM 286 CA LYS A 22 27.643 21.649 22.231 1.00 0.00 C ATOM 287 C LYS A 22 28.494 20.448 22.667 1.00 0.00 C ATOM 288 O LYS A 22 28.446 20.046 23.828 1.00 0.00 O ATOM 289 CB LYS A 22 28.301 22.960 22.707 1.00 0.00 C ATOM 290 CG LYS A 22 27.676 24.217 22.076 1.00 0.00 C ATOM 291 CD LYS A 22 28.560 25.458 22.267 1.00 0.00 C ATOM 292 CE LYS A 22 27.892 26.752 21.778 1.00 0.00 C ATOM 293 NZ LYS A 22 27.485 26.694 20.353 1.00 0.00 N ATOM 0 H LYS A 22 26.159 21.095 23.613 1.00 0.00 H new ATOM 0 HA LYS A 22 27.600 21.646 21.142 1.00 0.00 H new ATOM 0 HB2 LYS A 22 28.219 23.027 23.792 1.00 0.00 H new ATOM 0 HB3 LYS A 22 29.364 22.932 22.469 1.00 0.00 H new ATOM 0 HG2 LYS A 22 27.516 24.047 21.011 1.00 0.00 H new ATOM 0 HG3 LYS A 22 26.697 24.397 22.521 1.00 0.00 H new ATOM 0 HD2 LYS A 22 28.809 25.561 23.323 1.00 0.00 H new ATOM 0 HD3 LYS A 22 29.498 25.315 21.731 1.00 0.00 H new ATOM 0 HE2 LYS A 22 27.015 26.956 22.392 1.00 0.00 H new ATOM 0 HE3 LYS A 22 28.580 27.585 21.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 27.103 27.617 20.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 28.311 26.461 19.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 26.755 25.963 20.230 1.00 0.00 H new ATOM 307 N CYS A 23 29.299 19.903 21.755 1.00 0.00 N ATOM 308 CA CYS A 23 30.125 18.711 21.996 1.00 0.00 C ATOM 309 C CYS A 23 31.414 19.014 22.790 1.00 0.00 C ATOM 310 O CYS A 23 31.964 20.110 22.671 1.00 0.00 O ATOM 311 CB CYS A 23 30.423 18.020 20.655 1.00 0.00 C ATOM 312 SG CYS A 23 31.517 18.960 19.546 1.00 0.00 S ATOM 0 H CYS A 23 29.400 20.280 20.813 1.00 0.00 H new ATOM 0 HA CYS A 23 29.557 18.032 22.631 1.00 0.00 H new ATOM 0 HB2 CYS A 23 30.877 17.049 20.854 1.00 0.00 H new ATOM 0 HB3 CYS A 23 29.481 17.832 20.141 1.00 0.00 H new ATOM 317 N ILE A 24 31.900 18.053 23.589 1.00 0.00 N ATOM 318 CA ILE A 24 33.096 18.194 24.452 1.00 0.00 C ATOM 319 C ILE A 24 34.200 17.200 24.064 1.00 0.00 C ATOM 320 O ILE A 24 35.371 17.573 23.977 1.00 0.00 O ATOM 321 CB ILE A 24 32.696 18.027 25.939 1.00 0.00 C ATOM 322 CG1 ILE A 24 31.584 19.006 26.384 1.00 0.00 C ATOM 323 CG2 ILE A 24 33.913 18.151 26.874 1.00 0.00 C ATOM 324 CD1 ILE A 24 31.907 20.490 26.175 1.00 0.00 C ATOM 0 H ILE A 24 31.467 17.132 23.659 1.00 0.00 H new ATOM 0 HA ILE A 24 33.504 19.194 24.305 1.00 0.00 H new ATOM 0 HB ILE A 24 32.291 17.018 26.019 1.00 0.00 H new ATOM 0 HG12 ILE A 24 30.671 18.768 25.838 1.00 0.00 H new ATOM 0 HG13 ILE A 24 31.376 18.840 27.441 1.00 0.00 H new ATOM 0 HG21 ILE A 24 33.591 18.028 27.908 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.642 17.379 26.627 1.00 0.00 H new ATOM 0 HG23 ILE A 24 34.368 19.134 26.750 1.00 0.00 H new ATOM 0 HD11 ILE A 24 31.068 21.097 26.517 1.00 0.00 H new ATOM 0 HD12 ILE A 24 32.799 20.752 26.744 1.00 0.00 H new ATOM 0 HD13 ILE A 24 32.083 20.678 25.116 1.00 0.00 H new ATOM 336 N GLY A 25 33.823 15.945 23.817 1.00 0.00 N ATOM 337 CA GLY A 25 34.624 14.914 23.155 1.00 0.00 C ATOM 338 C GLY A 25 33.862 14.375 21.946 1.00 0.00 C ATOM 339 O GLY A 25 33.537 13.187 21.887 1.00 0.00 O ATOM 0 H GLY A 25 32.901 15.602 24.088 1.00 0.00 H new ATOM 0 HA2 GLY A 25 35.581 15.329 22.839 1.00 0.00 H new ATOM 0 HA3 GLY A 25 34.842 14.104 23.852 1.00 0.00 H new ATOM 343 N GLU A 26 33.483 15.273 21.036 1.00 0.00 N ATOM 344 CA GLU A 26 32.721 15.058 19.794 1.00 0.00 C ATOM 345 C GLU A 26 31.304 14.456 19.934 1.00 0.00 C ATOM 346 O GLU A 26 30.593 14.299 18.943 1.00 0.00 O ATOM 347 CB GLU A 26 33.573 14.307 18.762 1.00 0.00 C ATOM 348 CG GLU A 26 35.004 14.848 18.610 1.00 0.00 C ATOM 349 CD GLU A 26 36.028 14.058 19.433 1.00 0.00 C ATOM 350 OE1 GLU A 26 36.278 12.865 19.110 1.00 0.00 O ATOM 351 OE2 GLU A 26 36.617 14.599 20.397 1.00 0.00 O ATOM 0 H GLU A 26 33.720 16.258 21.155 1.00 0.00 H new ATOM 0 HA GLU A 26 32.507 16.065 19.435 1.00 0.00 H new ATOM 0 HB2 GLU A 26 33.623 13.256 19.045 1.00 0.00 H new ATOM 0 HB3 GLU A 26 33.075 14.353 17.794 1.00 0.00 H new ATOM 0 HG2 GLU A 26 35.289 14.818 17.558 1.00 0.00 H new ATOM 0 HG3 GLU A 26 35.027 15.894 18.917 1.00 0.00 H new ATOM 358 N GLU A 27 30.855 14.169 21.156 1.00 0.00 N ATOM 359 CA GLU A 27 29.526 13.646 21.495 1.00 0.00 C ATOM 360 C GLU A 27 28.608 14.752 22.045 1.00 0.00 C ATOM 361 O GLU A 27 29.075 15.687 22.694 1.00 0.00 O ATOM 362 CB GLU A 27 29.709 12.494 22.499 1.00 0.00 C ATOM 363 CG GLU A 27 28.405 12.025 23.148 1.00 0.00 C ATOM 364 CD GLU A 27 28.632 10.828 24.058 1.00 0.00 C ATOM 365 OE1 GLU A 27 28.896 11.021 25.273 1.00 0.00 O ATOM 366 OE2 GLU A 27 28.496 9.687 23.567 1.00 0.00 O ATOM 0 H GLU A 27 31.438 14.301 21.982 1.00 0.00 H new ATOM 0 HA GLU A 27 29.033 13.270 20.598 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.173 11.650 21.988 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.399 12.812 23.281 1.00 0.00 H new ATOM 0 HG2 GLU A 27 27.969 12.842 23.723 1.00 0.00 H new ATOM 0 HG3 GLU A 27 27.686 11.762 22.372 1.00 0.00 H new ATOM 373 N CYS A 28 27.296 14.635 21.841 1.00 0.00 N ATOM 374 CA CYS A 28 26.311 15.566 22.369 1.00 0.00 C ATOM 375 C CYS A 28 26.292 15.641 23.909 1.00 0.00 C ATOM 376 O CYS A 28 26.113 14.646 24.621 1.00 0.00 O ATOM 377 CB CYS A 28 24.924 15.208 21.827 1.00 0.00 C ATOM 378 SG CYS A 28 23.630 16.390 22.286 1.00 0.00 S ATOM 0 H CYS A 28 26.886 13.877 21.295 1.00 0.00 H new ATOM 0 HA CYS A 28 26.601 16.560 22.029 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.975 15.144 20.740 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.646 14.219 22.192 1.00 0.00 H new ATOM 383 N LYS A 29 26.427 16.877 24.391 1.00 0.00 N ATOM 384 CA LYS A 29 26.126 17.387 25.734 1.00 0.00 C ATOM 385 C LYS A 29 25.477 18.772 25.593 1.00 0.00 C ATOM 386 O LYS A 29 25.655 19.433 24.567 1.00 0.00 O ATOM 387 CB LYS A 29 27.430 17.509 26.549 1.00 0.00 C ATOM 388 CG LYS A 29 28.154 16.190 26.887 1.00 0.00 C ATOM 389 CD LYS A 29 27.666 15.465 28.151 1.00 0.00 C ATOM 390 CE LYS A 29 26.171 15.119 28.161 1.00 0.00 C ATOM 391 NZ LYS A 29 25.809 14.270 29.320 1.00 0.00 N ATOM 0 H LYS A 29 26.785 17.622 23.793 1.00 0.00 H new ATOM 0 HA LYS A 29 25.450 16.705 26.249 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.120 18.145 25.995 1.00 0.00 H new ATOM 0 HB3 LYS A 29 27.202 18.023 27.483 1.00 0.00 H new ATOM 0 HG2 LYS A 29 28.050 15.513 26.039 1.00 0.00 H new ATOM 0 HG3 LYS A 29 29.218 16.400 26.999 1.00 0.00 H new ATOM 0 HD2 LYS A 29 28.238 14.544 28.268 1.00 0.00 H new ATOM 0 HD3 LYS A 29 27.885 16.089 29.018 1.00 0.00 H new ATOM 0 HE2 LYS A 29 25.586 16.038 28.187 1.00 0.00 H new ATOM 0 HE3 LYS A 29 25.912 14.602 27.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 24.791 14.058 29.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 26.349 13.382 29.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 26.033 14.773 30.202 1.00 0.00 H new ATOM 405 N CYS A 30 24.765 19.240 26.616 1.00 0.00 N ATOM 406 CA CYS A 30 24.283 20.616 26.690 1.00 0.00 C ATOM 407 C CYS A 30 25.071 21.444 27.719 1.00 0.00 C ATOM 408 O CYS A 30 25.649 20.890 28.660 1.00 0.00 O ATOM 409 CB CYS A 30 22.780 20.646 26.960 1.00 0.00 C ATOM 410 SG CYS A 30 21.751 19.294 26.309 1.00 0.00 S ATOM 0 H CYS A 30 24.505 18.671 27.422 1.00 0.00 H new ATOM 0 HA CYS A 30 24.455 21.085 25.721 1.00 0.00 H new ATOM 0 HB2 CYS A 30 22.638 20.679 28.040 1.00 0.00 H new ATOM 0 HB3 CYS A 30 22.390 21.581 26.559 1.00 0.00 H new ATOM 415 N VAL A 31 25.098 22.767 27.544 1.00 0.00 N ATOM 416 CA VAL A 31 26.012 23.648 28.296 1.00 0.00 C ATOM 417 C VAL A 31 25.708 23.699 29.810 1.00 0.00 C ATOM 418 O VAL A 31 24.547 23.578 30.223 1.00 0.00 O ATOM 419 CB VAL A 31 26.136 25.048 27.662 1.00 0.00 C ATOM 420 CG1 VAL A 31 26.582 24.942 26.198 1.00 0.00 C ATOM 421 CG2 VAL A 31 24.842 25.855 27.733 1.00 0.00 C ATOM 0 H VAL A 31 24.495 23.260 26.885 1.00 0.00 H new ATOM 0 HA VAL A 31 26.997 23.188 28.217 1.00 0.00 H new ATOM 0 HB VAL A 31 26.888 25.577 28.248 1.00 0.00 H new ATOM 0 HG11 VAL A 31 26.663 25.941 25.769 1.00 0.00 H new ATOM 0 HG12 VAL A 31 27.551 24.446 26.148 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.849 24.364 25.635 1.00 0.00 H new ATOM 0 HG21 VAL A 31 24.995 26.830 27.270 1.00 0.00 H new ATOM 0 HG22 VAL A 31 24.052 25.322 27.204 1.00 0.00 H new ATOM 0 HG23 VAL A 31 24.554 25.990 28.776 1.00 0.00 H new ATOM 431 N PRO A 32 26.728 23.856 30.678 1.00 0.00 N ATOM 432 CA PRO A 32 26.642 23.503 32.101 1.00 0.00 C ATOM 433 C PRO A 32 26.240 24.658 33.035 1.00 0.00 C ATOM 434 O PRO A 32 26.250 24.477 34.257 1.00 0.00 O ATOM 435 CB PRO A 32 28.043 22.982 32.430 1.00 0.00 C ATOM 436 CG PRO A 32 28.936 23.898 31.598 1.00 0.00 C ATOM 437 CD PRO A 32 28.118 24.138 30.330 1.00 0.00 C ATOM 0 HA PRO A 32 25.846 22.777 32.265 1.00 0.00 H new ATOM 0 HB2 PRO A 32 28.264 23.056 33.495 1.00 0.00 H new ATOM 0 HB3 PRO A 32 28.163 21.935 32.152 1.00 0.00 H new ATOM 0 HG2 PRO A 32 29.151 24.831 32.119 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.894 23.429 31.375 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.231 25.165 29.983 1.00 0.00 H new ATOM 0 HD3 PRO A 32 28.455 23.490 29.521 1.00 0.00 H new ATOM 445 N TYR A 33 25.927 25.840 32.496 1.00 0.00 N ATOM 446 CA TYR A 33 25.699 27.073 33.261 1.00 0.00 C ATOM 447 C TYR A 33 24.531 26.998 34.251 1.00 0.00 C ATOM 448 O TYR A 33 23.477 26.390 33.922 1.00 0.00 O ATOM 449 CB TYR A 33 25.533 28.241 32.280 1.00 0.00 C ATOM 450 CG TYR A 33 26.628 28.409 31.242 1.00 0.00 C ATOM 451 CD1 TYR A 33 27.991 28.380 31.611 1.00 0.00 C ATOM 452 CD2 TYR A 33 26.276 28.640 29.897 1.00 0.00 C ATOM 453 CE1 TYR A 33 28.992 28.599 30.643 1.00 0.00 C ATOM 454 CE2 TYR A 33 27.273 28.849 28.928 1.00 0.00 C ATOM 455 CZ TYR A 33 28.634 28.836 29.300 1.00 0.00 C ATOM 456 OH TYR A 33 29.594 29.064 28.365 1.00 0.00 O ATOM 457 OXT TYR A 33 24.707 27.555 35.360 1.00 0.00 O ATOM 0 H TYR A 33 25.822 25.971 31.490 1.00 0.00 H new ATOM 0 HA TYR A 33 26.575 27.229 33.891 1.00 0.00 H new ATOM 0 HB2 TYR A 33 24.584 28.118 31.759 1.00 0.00 H new ATOM 0 HB3 TYR A 33 25.463 29.164 32.856 1.00 0.00 H new ATOM 0 HD1 TYR A 33 28.267 28.190 32.638 1.00 0.00 H new ATOM 0 HD2 TYR A 33 25.235 28.657 29.609 1.00 0.00 H new ATOM 0 HE1 TYR A 33 30.033 28.585 30.930 1.00 0.00 H new ATOM 0 HE2 TYR A 33 26.997 29.020 27.898 1.00 0.00 H new ATOM 0 HH TYR A 33 29.173 29.207 27.492 1.00 0.00 H new TER 467 TYR A 33