USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 237 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+ 133:sc= 0.0175 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.235 K(o=-0.23,f=-6.9!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -95:sc= 1.24 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.773 13.040 25.210 1.00 0.00 N ATOM 2 CA ALA A 1 13.456 13.859 24.191 1.00 0.00 C ATOM 3 C ALA A 1 14.113 12.960 23.153 1.00 0.00 C ATOM 4 O ALA A 1 14.731 11.961 23.524 1.00 0.00 O ATOM 5 CB ALA A 1 14.508 14.784 24.823 1.00 0.00 C ATOM 0 H1 ALA A 1 13.019 13.390 26.158 1.00 0.00 H new ATOM 0 H2 ALA A 1 11.744 13.103 25.073 1.00 0.00 H new ATOM 0 H3 ALA A 1 13.074 12.049 25.118 1.00 0.00 H new ATOM 0 HA ALA A 1 12.705 14.484 23.708 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.991 15.372 24.043 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.024 15.453 25.535 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.256 14.184 25.341 1.00 0.00 H new ATOM 13 N PHE A 2 14.029 13.339 21.876 1.00 0.00 N ATOM 14 CA PHE A 2 14.718 12.696 20.752 1.00 0.00 C ATOM 15 C PHE A 2 15.531 13.725 19.948 1.00 0.00 C ATOM 16 O PHE A 2 15.097 14.865 19.766 1.00 0.00 O ATOM 17 CB PHE A 2 13.695 11.975 19.856 1.00 0.00 C ATOM 18 CG PHE A 2 12.809 10.937 20.532 1.00 0.00 C ATOM 19 CD1 PHE A 2 13.365 9.944 21.363 1.00 0.00 C ATOM 20 CD2 PHE A 2 11.418 10.941 20.300 1.00 0.00 C ATOM 21 CE1 PHE A 2 12.537 8.989 21.981 1.00 0.00 C ATOM 22 CE2 PHE A 2 10.589 9.986 20.916 1.00 0.00 C ATOM 23 CZ PHE A 2 11.148 9.012 21.760 1.00 0.00 C ATOM 0 H PHE A 2 13.458 14.132 21.584 1.00 0.00 H new ATOM 0 HA PHE A 2 15.418 11.958 21.143 1.00 0.00 H new ATOM 0 HB2 PHE A 2 13.051 12.727 19.400 1.00 0.00 H new ATOM 0 HB3 PHE A 2 14.236 11.486 19.046 1.00 0.00 H new ATOM 0 HD1 PHE A 2 14.432 9.916 21.526 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.986 11.683 19.645 1.00 0.00 H new ATOM 0 HE1 PHE A 2 12.968 8.238 22.626 1.00 0.00 H new ATOM 0 HE2 PHE A 2 9.524 10.002 20.740 1.00 0.00 H new ATOM 0 HZ PHE A 2 10.512 8.282 22.239 1.00 0.00 H new ATOM 33 N CYS A 3 16.715 13.336 19.479 1.00 0.00 N ATOM 34 CA CYS A 3 17.647 14.192 18.745 1.00 0.00 C ATOM 35 C CYS A 3 17.412 14.116 17.228 1.00 0.00 C ATOM 36 O CYS A 3 17.617 13.044 16.645 1.00 0.00 O ATOM 37 CB CYS A 3 19.068 13.718 19.079 1.00 0.00 C ATOM 38 SG CYS A 3 20.350 14.932 18.721 1.00 0.00 S ATOM 0 H CYS A 3 17.064 12.386 19.603 1.00 0.00 H new ATOM 0 HA CYS A 3 17.497 15.231 19.040 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.114 13.458 20.137 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.277 12.808 18.517 1.00 0.00 H new ATOM 43 N ASN A 4 17.032 15.214 16.564 1.00 0.00 N ATOM 44 CA ASN A 4 16.937 15.239 15.104 1.00 0.00 C ATOM 45 C ASN A 4 18.283 15.586 14.446 1.00 0.00 C ATOM 46 O ASN A 4 19.193 16.106 15.089 1.00 0.00 O ATOM 47 CB ASN A 4 15.787 16.165 14.654 1.00 0.00 C ATOM 48 CG ASN A 4 15.042 15.500 13.516 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.589 15.319 12.435 1.00 0.00 O ATOM 50 ND2 ASN A 4 13.805 15.128 13.728 1.00 0.00 N ATOM 0 H ASN A 4 16.786 16.095 17.016 1.00 0.00 H new ATOM 0 HA ASN A 4 16.695 14.234 14.758 1.00 0.00 H new ATOM 0 HB2 ASN A 4 15.110 16.358 15.486 1.00 0.00 H new ATOM 0 HB3 ASN A 4 16.182 17.129 14.334 1.00 0.00 H new ATOM 0 HD21 ASN A 4 13.274 14.676 12.984 1.00 0.00 H new ATOM 0 HD22 ASN A 4 13.372 15.290 14.637 1.00 0.00 H new ATOM 57 N LEU A 5 18.376 15.349 13.139 1.00 0.00 N ATOM 58 CA LEU A 5 19.471 15.800 12.282 1.00 0.00 C ATOM 59 C LEU A 5 18.871 16.407 11.013 1.00 0.00 C ATOM 60 O LEU A 5 18.953 17.619 10.813 1.00 0.00 O ATOM 61 CB LEU A 5 20.451 14.631 12.045 1.00 0.00 C ATOM 62 CG LEU A 5 21.787 14.949 11.344 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.648 15.384 9.883 1.00 0.00 C ATOM 64 CD2 LEU A 5 22.602 16.000 12.100 1.00 0.00 C ATOM 0 H LEU A 5 17.668 14.820 12.630 1.00 0.00 H new ATOM 0 HA LEU A 5 20.066 16.585 12.748 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.678 14.182 13.012 1.00 0.00 H new ATOM 0 HB3 LEU A 5 19.934 13.874 11.455 1.00 0.00 H new ATOM 0 HG LEU A 5 22.316 13.996 11.351 1.00 0.00 H new ATOM 0 HD11 LEU A 5 22.635 15.587 9.468 1.00 0.00 H new ATOM 0 HD12 LEU A 5 21.171 14.589 9.310 1.00 0.00 H new ATOM 0 HD13 LEU A 5 21.039 16.286 9.828 1.00 0.00 H new ATOM 0 HD21 LEU A 5 23.534 16.190 11.567 1.00 0.00 H new ATOM 0 HD22 LEU A 5 22.029 16.924 12.169 1.00 0.00 H new ATOM 0 HD23 LEU A 5 22.825 15.635 13.103 1.00 0.00 H new ATOM 76 N ARG A 6 18.152 15.603 10.220 1.00 0.00 N ATOM 77 CA ARG A 6 17.581 16.019 8.927 1.00 0.00 C ATOM 78 C ARG A 6 16.570 17.161 9.047 1.00 0.00 C ATOM 79 O ARG A 6 16.583 18.060 8.207 1.00 0.00 O ATOM 80 CB ARG A 6 16.957 14.795 8.246 1.00 0.00 C ATOM 81 CG ARG A 6 18.041 13.787 7.827 1.00 0.00 C ATOM 82 CD ARG A 6 17.428 12.499 7.278 1.00 0.00 C ATOM 83 NE ARG A 6 16.649 12.751 6.059 1.00 0.00 N ATOM 84 CZ ARG A 6 17.096 12.751 4.815 1.00 0.00 C ATOM 85 NH1 ARG A 6 18.360 12.609 4.520 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 16.271 12.905 3.823 1.00 0.00 N ATOM 0 H ARG A 6 17.946 14.633 10.459 1.00 0.00 H new ATOM 0 HA ARG A 6 18.392 16.417 8.317 1.00 0.00 H new ATOM 0 HB2 ARG A 6 16.252 14.316 8.926 1.00 0.00 H new ATOM 0 HB3 ARG A 6 16.390 15.111 7.370 1.00 0.00 H new ATOM 0 HG2 ARG A 6 18.684 14.236 7.070 1.00 0.00 H new ATOM 0 HG3 ARG A 6 18.673 13.554 8.684 1.00 0.00 H new ATOM 0 HD2 ARG A 6 18.219 11.781 7.063 1.00 0.00 H new ATOM 0 HD3 ARG A 6 16.786 12.049 8.035 1.00 0.00 H new ATOM 0 HE ARG A 6 15.656 12.947 6.186 1.00 0.00 H new ATOM 0 HH11 ARG A 6 19.047 12.492 5.264 1.00 0.00 H new ATOM 0 HH12 ARG A 6 18.660 12.615 3.545 1.00 0.00 H new ATOM 0 HH21 ARG A 6 15.274 13.027 4.003 1.00 0.00 H new ATOM 0 HH22 ARG A 6 16.620 12.904 2.865 1.00 0.00 H new ATOM 100 N ARG A 7 15.741 17.161 10.101 1.00 0.00 N ATOM 101 CA ARG A 7 14.864 18.291 10.482 1.00 0.00 C ATOM 102 C ARG A 7 15.514 19.312 11.425 1.00 0.00 C ATOM 103 O ARG A 7 15.048 20.452 11.472 1.00 0.00 O ATOM 104 CB ARG A 7 13.567 17.768 11.109 1.00 0.00 C ATOM 105 CG ARG A 7 12.588 17.204 10.071 1.00 0.00 C ATOM 106 CD ARG A 7 11.382 16.592 10.789 1.00 0.00 C ATOM 107 NE ARG A 7 10.416 16.018 9.838 1.00 0.00 N ATOM 108 CZ ARG A 7 9.436 15.189 10.143 1.00 0.00 C ATOM 109 NH1 ARG A 7 9.238 14.756 11.355 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 8.636 14.762 9.214 1.00 0.00 N ATOM 0 H ARG A 7 15.656 16.362 10.729 1.00 0.00 H new ATOM 0 HA ARG A 7 14.658 18.823 9.553 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.808 16.991 11.834 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.082 18.576 11.657 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.261 17.995 9.396 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.083 16.449 9.460 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.722 15.816 11.475 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.890 17.356 11.391 1.00 0.00 H new ATOM 0 HE ARG A 7 10.513 16.284 8.858 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.853 15.057 12.111 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.468 14.115 11.548 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.765 15.067 8.249 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.878 14.121 9.449 1.00 0.00 H new ATOM 124 N CYS A 8 16.574 18.945 12.151 1.00 0.00 N ATOM 125 CA CYS A 8 17.340 19.903 12.966 1.00 0.00 C ATOM 126 C CYS A 8 18.018 20.975 12.086 1.00 0.00 C ATOM 127 O CYS A 8 17.954 22.165 12.394 1.00 0.00 O ATOM 128 CB CYS A 8 18.389 19.187 13.832 1.00 0.00 C ATOM 129 SG CYS A 8 19.502 20.351 14.675 1.00 0.00 S ATOM 0 H CYS A 8 16.925 17.988 12.193 1.00 0.00 H new ATOM 0 HA CYS A 8 16.630 20.401 13.627 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.883 18.570 14.574 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.976 18.516 13.206 1.00 0.00 H new ATOM 134 N GLU A 9 18.597 20.573 10.949 1.00 0.00 N ATOM 135 CA GLU A 9 19.211 21.476 9.962 1.00 0.00 C ATOM 136 C GLU A 9 18.288 22.643 9.567 1.00 0.00 C ATOM 137 O GLU A 9 18.715 23.796 9.521 1.00 0.00 O ATOM 138 CB GLU A 9 19.558 20.665 8.702 1.00 0.00 C ATOM 139 CG GLU A 9 20.746 19.709 8.877 1.00 0.00 C ATOM 140 CD GLU A 9 22.083 20.396 8.595 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.329 21.510 9.107 1.00 0.00 O ATOM 142 OE2 GLU A 9 22.900 19.821 7.835 1.00 0.00 O1- ATOM 0 H GLU A 9 18.654 19.590 10.681 1.00 0.00 H new ATOM 0 HA GLU A 9 20.102 21.907 10.418 1.00 0.00 H new ATOM 0 HB2 GLU A 9 18.683 20.088 8.402 1.00 0.00 H new ATOM 0 HB3 GLU A 9 19.779 21.356 7.888 1.00 0.00 H new ATOM 0 HG2 GLU A 9 20.748 19.316 9.894 1.00 0.00 H new ATOM 0 HG3 GLU A 9 20.628 18.858 8.207 1.00 0.00 H new ATOM 149 N LEU A 10 16.996 22.360 9.367 1.00 0.00 N ATOM 150 CA LEU A 10 15.971 23.347 9.009 1.00 0.00 C ATOM 151 C LEU A 10 15.792 24.435 10.090 1.00 0.00 C ATOM 152 O LEU A 10 15.491 25.587 9.773 1.00 0.00 O ATOM 153 CB LEU A 10 14.636 22.618 8.745 1.00 0.00 C ATOM 154 CG LEU A 10 14.689 21.378 7.831 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.291 20.776 7.696 1.00 0.00 C ATOM 156 CD2 LEU A 10 15.210 21.704 6.433 1.00 0.00 C ATOM 0 H LEU A 10 16.625 21.414 9.452 1.00 0.00 H new ATOM 0 HA LEU A 10 16.300 23.861 8.106 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.219 22.314 9.705 1.00 0.00 H new ATOM 0 HB3 LEU A 10 13.940 23.333 8.307 1.00 0.00 H new ATOM 0 HG LEU A 10 15.377 20.672 8.296 1.00 0.00 H new ATOM 0 HD11 LEU A 10 13.333 19.900 7.049 1.00 0.00 H new ATOM 0 HD12 LEU A 10 12.924 20.483 8.680 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.617 21.515 7.263 1.00 0.00 H new ATOM 0 HD21 LEU A 10 15.227 20.796 5.830 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.556 22.439 5.963 1.00 0.00 H new ATOM 0 HD23 LEU A 10 16.219 22.110 6.506 1.00 0.00 H new ATOM 168 N SER A 11 16.025 24.099 11.365 1.00 0.00 N ATOM 169 CA SER A 11 16.069 25.063 12.472 1.00 0.00 C ATOM 170 C SER A 11 17.342 25.909 12.436 1.00 0.00 C ATOM 171 O SER A 11 17.278 27.141 12.465 1.00 0.00 O ATOM 172 CB SER A 11 15.959 24.324 13.808 1.00 0.00 C ATOM 173 OG SER A 11 15.909 25.219 14.895 1.00 0.00 O ATOM 0 H SER A 11 16.191 23.137 11.661 1.00 0.00 H new ATOM 0 HA SER A 11 15.223 25.741 12.361 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.064 23.702 13.807 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.812 23.656 13.926 1.00 0.00 H new ATOM 0 HG SER A 11 15.837 24.714 15.732 1.00 0.00 H new ATOM 179 N CYS A 12 18.502 25.269 12.283 1.00 0.00 N ATOM 180 CA CYS A 12 19.801 25.945 12.225 1.00 0.00 C ATOM 181 C CYS A 12 19.917 26.936 11.054 1.00 0.00 C ATOM 182 O CYS A 12 20.538 27.997 11.183 1.00 0.00 O ATOM 183 CB CYS A 12 20.885 24.864 12.166 1.00 0.00 C ATOM 184 SG CYS A 12 20.948 23.816 13.640 1.00 0.00 S ATOM 0 H CYS A 12 18.568 24.255 12.195 1.00 0.00 H new ATOM 0 HA CYS A 12 19.922 26.559 13.118 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.712 24.236 11.292 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.855 25.342 12.029 1.00 0.00 H new ATOM 189 N ARG A 13 19.240 26.651 9.937 1.00 0.00 N ATOM 190 CA ARG A 13 19.161 27.527 8.758 1.00 0.00 C ATOM 191 C ARG A 13 18.493 28.882 9.026 1.00 0.00 C ATOM 192 O ARG A 13 18.797 29.826 8.297 1.00 0.00 O ATOM 193 CB ARG A 13 18.521 26.736 7.601 1.00 0.00 C ATOM 194 CG ARG A 13 19.572 25.745 7.073 1.00 0.00 C ATOM 195 CD ARG A 13 19.060 24.669 6.114 1.00 0.00 C ATOM 196 NE ARG A 13 20.139 23.693 5.880 1.00 0.00 N ATOM 197 CZ ARG A 13 20.047 22.473 5.398 1.00 0.00 C ATOM 198 NH1 ARG A 13 18.951 21.987 4.906 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 21.079 21.687 5.438 1.00 0.00 N ATOM 0 H ARG A 13 18.717 25.783 9.822 1.00 0.00 H new ATOM 0 HA ARG A 13 20.173 27.814 8.472 1.00 0.00 H new ATOM 0 HB2 ARG A 13 17.634 26.205 7.946 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.200 27.411 6.808 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.354 26.311 6.567 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.037 25.251 7.926 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.186 24.172 6.535 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.747 25.120 5.172 1.00 0.00 H new ATOM 0 HE ARG A 13 21.079 24.004 6.124 1.00 0.00 H new ATOM 0 HH11 ARG A 13 18.106 22.558 4.880 1.00 0.00 H new ATOM 0 HH12 ARG A 13 18.933 21.033 4.545 1.00 0.00 H new ATOM 0 HH21 ARG A 13 21.956 22.017 5.842 1.00 0.00 H new ATOM 0 HH22 ARG A 13 21.013 20.740 5.066 1.00 0.00 H new ATOM 213 N SER A 14 17.736 29.047 10.119 1.00 0.00 N ATOM 214 CA SER A 14 17.212 30.355 10.576 1.00 0.00 C ATOM 215 C SER A 14 18.304 31.413 10.836 1.00 0.00 C ATOM 216 O SER A 14 18.032 32.612 10.715 1.00 0.00 O ATOM 217 CB SER A 14 16.366 30.185 11.847 1.00 0.00 C ATOM 218 OG SER A 14 17.143 29.730 12.945 1.00 0.00 O ATOM 0 H SER A 14 17.463 28.271 10.722 1.00 0.00 H new ATOM 0 HA SER A 14 16.600 30.724 9.753 1.00 0.00 H new ATOM 0 HB2 SER A 14 15.900 31.137 12.102 1.00 0.00 H new ATOM 0 HB3 SER A 14 15.560 29.477 11.654 1.00 0.00 H new ATOM 0 HG SER A 14 17.080 28.754 13.008 1.00 0.00 H new ATOM 224 N LEU A 15 19.541 30.984 11.130 1.00 0.00 N ATOM 225 CA LEU A 15 20.738 31.822 11.318 1.00 0.00 C ATOM 226 C LEU A 15 21.892 31.405 10.377 1.00 0.00 C ATOM 227 O LEU A 15 23.057 31.727 10.612 1.00 0.00 O ATOM 228 CB LEU A 15 21.152 31.769 12.802 1.00 0.00 C ATOM 229 CG LEU A 15 20.097 32.279 13.797 1.00 0.00 C ATOM 230 CD1 LEU A 15 20.566 31.965 15.217 1.00 0.00 C ATOM 231 CD2 LEU A 15 19.862 33.785 13.692 1.00 0.00 C ATOM 0 H LEU A 15 19.745 29.992 11.249 1.00 0.00 H new ATOM 0 HA LEU A 15 20.499 32.851 11.051 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.399 30.738 13.057 1.00 0.00 H new ATOM 0 HB3 LEU A 15 22.062 32.356 12.930 1.00 0.00 H new ATOM 0 HG LEU A 15 19.159 31.778 13.559 1.00 0.00 H new ATOM 0 HD11 LEU A 15 19.825 32.322 15.932 1.00 0.00 H new ATOM 0 HD12 LEU A 15 20.689 30.888 15.330 1.00 0.00 H new ATOM 0 HD13 LEU A 15 21.519 32.461 15.403 1.00 0.00 H new ATOM 0 HD21 LEU A 15 19.107 34.087 14.418 1.00 0.00 H new ATOM 0 HD22 LEU A 15 20.793 34.314 13.895 1.00 0.00 H new ATOM 0 HD23 LEU A 15 19.517 34.030 12.687 1.00 0.00 H new ATOM 243 N GLY A 16 21.579 30.631 9.333 1.00 0.00 N ATOM 244 CA GLY A 16 22.557 30.092 8.377 1.00 0.00 C ATOM 245 C GLY A 16 23.568 29.101 8.978 1.00 0.00 C ATOM 246 O GLY A 16 24.688 28.994 8.476 1.00 0.00 O ATOM 0 H GLY A 16 20.620 30.355 9.123 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.019 29.595 7.569 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.105 30.923 7.932 1.00 0.00 H new ATOM 250 N LEU A 17 23.223 28.416 10.072 1.00 0.00 N ATOM 251 CA LEU A 17 24.086 27.462 10.785 1.00 0.00 C ATOM 252 C LEU A 17 23.988 26.048 10.188 1.00 0.00 C ATOM 253 O LEU A 17 23.100 25.744 9.386 1.00 0.00 O ATOM 254 CB LEU A 17 23.731 27.440 12.291 1.00 0.00 C ATOM 255 CG LEU A 17 23.688 28.795 12.998 1.00 0.00 C ATOM 256 CD1 LEU A 17 23.074 28.739 14.395 1.00 0.00 C ATOM 257 CD2 LEU A 17 25.075 29.392 13.141 1.00 0.00 C ATOM 0 H LEU A 17 22.303 28.512 10.503 1.00 0.00 H new ATOM 0 HA LEU A 17 25.117 27.796 10.667 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.757 26.963 12.406 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.457 26.809 12.804 1.00 0.00 H new ATOM 0 HG LEU A 17 23.057 29.413 12.360 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.077 29.737 14.834 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.049 28.376 14.327 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.657 28.065 15.022 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.006 30.355 13.648 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.703 28.719 13.725 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.514 29.532 12.153 1.00 0.00 H new ATOM 269 N LEU A 18 24.896 25.182 10.626 1.00 0.00 N ATOM 270 CA LEU A 18 24.924 23.730 10.430 1.00 0.00 C ATOM 271 C LEU A 18 24.368 23.057 11.699 1.00 0.00 C ATOM 272 O LEU A 18 24.652 23.526 12.799 1.00 0.00 O ATOM 273 CB LEU A 18 26.391 23.345 10.139 1.00 0.00 C ATOM 274 CG LEU A 18 26.705 21.839 10.120 1.00 0.00 C ATOM 275 CD1 LEU A 18 26.061 21.146 8.923 1.00 0.00 C ATOM 276 CD2 LEU A 18 28.217 21.620 10.049 1.00 0.00 C ATOM 0 H LEU A 18 25.697 25.499 11.172 1.00 0.00 H new ATOM 0 HA LEU A 18 24.306 23.399 9.595 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.671 23.766 9.173 1.00 0.00 H new ATOM 0 HB3 LEU A 18 27.025 23.818 10.889 1.00 0.00 H new ATOM 0 HG LEU A 18 26.299 21.412 11.037 1.00 0.00 H new ATOM 0 HD11 LEU A 18 26.305 20.084 8.943 1.00 0.00 H new ATOM 0 HD12 LEU A 18 24.979 21.271 8.969 1.00 0.00 H new ATOM 0 HD13 LEU A 18 26.438 21.587 8.001 1.00 0.00 H new ATOM 0 HD21 LEU A 18 28.430 20.551 10.036 1.00 0.00 H new ATOM 0 HD22 LEU A 18 28.609 22.079 9.141 1.00 0.00 H new ATOM 0 HD23 LEU A 18 28.692 22.074 10.919 1.00 0.00 H new ATOM 288 N GLY A 19 23.580 21.986 11.574 1.00 0.00 N ATOM 289 CA GLY A 19 23.030 21.222 12.704 1.00 0.00 C ATOM 290 C GLY A 19 23.801 19.933 13.008 1.00 0.00 C ATOM 291 O GLY A 19 24.128 19.181 12.085 1.00 0.00 O ATOM 0 H GLY A 19 23.299 21.615 10.666 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.030 21.853 13.593 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.991 20.972 12.491 1.00 0.00 H new ATOM 295 N LYS A 20 24.048 19.664 14.302 1.00 0.00 N ATOM 296 CA LYS A 20 24.721 18.457 14.823 1.00 0.00 C ATOM 297 C LYS A 20 24.094 17.961 16.133 1.00 0.00 C ATOM 298 O LYS A 20 23.765 18.751 17.017 1.00 0.00 O ATOM 299 CB LYS A 20 26.220 18.750 15.032 1.00 0.00 C ATOM 300 CG LYS A 20 27.051 18.817 13.738 1.00 0.00 C ATOM 301 CD LYS A 20 27.124 17.445 13.054 1.00 0.00 C ATOM 302 CE LYS A 20 28.072 17.461 11.857 1.00 0.00 C ATOM 303 NZ LYS A 20 28.502 16.086 11.533 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.774 20.307 15.045 1.00 0.00 H new ATOM 0 HA LYS A 20 24.596 17.664 14.086 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.320 19.698 15.561 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.640 17.979 15.677 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.609 19.543 13.056 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.058 19.166 13.967 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.458 16.697 13.773 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.128 17.149 12.725 1.00 0.00 H new ATOM 0 HE2 LYS A 20 27.575 17.908 10.996 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.941 18.079 12.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 29.147 16.107 10.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 28.993 15.674 12.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 27.669 15.507 11.301 1.00 0.00 H new ATOM 317 N CYS A 21 23.943 16.647 16.281 1.00 0.00 N ATOM 318 CA CYS A 21 23.378 16.025 17.477 1.00 0.00 C ATOM 319 C CYS A 21 24.381 15.972 18.644 1.00 0.00 C ATOM 320 O CYS A 21 25.525 15.542 18.455 1.00 0.00 O ATOM 321 CB CYS A 21 22.856 14.624 17.136 1.00 0.00 C ATOM 322 SG CYS A 21 22.052 13.844 18.556 1.00 0.00 S ATOM 0 H CYS A 21 24.213 15.974 15.563 1.00 0.00 H new ATOM 0 HA CYS A 21 22.548 16.647 17.813 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.149 14.691 16.309 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.683 14.000 16.798 1.00 0.00 H new ATOM 327 N ILE A 22 23.953 16.348 19.859 1.00 0.00 N ATOM 328 CA ILE A 22 24.754 16.211 21.091 1.00 0.00 C ATOM 329 C ILE A 22 24.590 14.823 21.734 1.00 0.00 C ATOM 330 O ILE A 22 25.569 14.255 22.226 1.00 0.00 O ATOM 331 CB ILE A 22 24.439 17.361 22.077 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.731 18.757 21.478 1.00 0.00 C ATOM 333 CG2 ILE A 22 25.183 17.198 23.414 1.00 0.00 C ATOM 334 CD1 ILE A 22 26.181 19.000 21.033 1.00 0.00 C ATOM 0 H ILE A 22 23.033 16.760 20.018 1.00 0.00 H new ATOM 0 HA ILE A 22 25.806 16.293 20.819 1.00 0.00 H new ATOM 0 HB ILE A 22 23.368 17.296 22.267 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.077 18.908 20.619 1.00 0.00 H new ATOM 0 HG13 ILE A 22 24.466 19.512 22.218 1.00 0.00 H new ATOM 0 HG21 ILE A 22 24.931 18.028 24.074 1.00 0.00 H new ATOM 0 HG22 ILE A 22 24.888 16.259 23.883 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.258 17.191 23.234 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.274 20.008 20.629 1.00 0.00 H new ATOM 0 HD12 ILE A 22 26.848 18.889 21.888 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.452 18.275 20.265 1.00 0.00 H new ATOM 346 N GLY A 23 23.377 14.266 21.697 1.00 0.00 N ATOM 347 CA GLY A 23 23.061 12.918 22.184 1.00 0.00 C ATOM 348 C GLY A 23 21.554 12.638 22.224 1.00 0.00 C ATOM 349 O GLY A 23 21.084 11.675 21.617 1.00 0.00 O ATOM 0 H GLY A 23 22.565 14.752 21.317 1.00 0.00 H new ATOM 0 HA2 GLY A 23 23.546 12.182 21.542 1.00 0.00 H new ATOM 0 HA3 GLY A 23 23.476 12.791 23.184 1.00 0.00 H new ATOM 353 N GLU A 24 20.795 13.515 22.882 1.00 0.00 N ATOM 354 CA GLU A 24 19.317 13.494 22.988 1.00 0.00 C ATOM 355 C GLU A 24 18.659 14.799 22.486 1.00 0.00 C ATOM 356 O GLU A 24 17.432 14.907 22.412 1.00 0.00 O ATOM 357 CB GLU A 24 18.885 13.125 24.425 1.00 0.00 C ATOM 358 CG GLU A 24 19.186 14.205 25.484 1.00 0.00 C ATOM 359 CD GLU A 24 18.828 13.791 26.922 1.00 0.00 C ATOM 360 OE1 GLU A 24 18.394 12.641 27.176 1.00 0.00 O ATOM 361 OE2 GLU A 24 19.023 14.613 27.850 1.00 0.00 O1- ATOM 0 H GLU A 24 21.205 14.303 23.384 1.00 0.00 H new ATOM 0 HA GLU A 24 18.951 12.716 22.318 1.00 0.00 H new ATOM 0 HB2 GLU A 24 17.814 12.921 24.427 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.386 12.201 24.715 1.00 0.00 H new ATOM 0 HG2 GLU A 24 20.246 14.454 25.442 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.636 15.111 25.230 1.00 0.00 H new ATOM 368 N GLU A 25 19.470 15.785 22.095 1.00 0.00 N ATOM 369 CA GLU A 25 19.060 17.078 21.543 1.00 0.00 C ATOM 370 C GLU A 25 20.118 17.624 20.564 1.00 0.00 C ATOM 371 O GLU A 25 21.320 17.408 20.741 1.00 0.00 O ATOM 372 CB GLU A 25 18.805 18.035 22.717 1.00 0.00 C ATOM 373 CG GLU A 25 18.426 19.454 22.291 1.00 0.00 C ATOM 374 CD GLU A 25 17.925 20.266 23.488 1.00 0.00 C ATOM 375 OE1 GLU A 25 18.749 20.666 24.348 1.00 0.00 O ATOM 376 OE2 GLU A 25 16.695 20.517 23.572 1.00 0.00 O1- ATOM 0 H GLU A 25 20.484 15.698 22.158 1.00 0.00 H new ATOM 0 HA GLU A 25 18.143 16.970 20.963 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.007 17.628 23.338 1.00 0.00 H new ATOM 0 HB3 GLU A 25 19.700 18.080 23.337 1.00 0.00 H new ATOM 0 HG2 GLU A 25 19.290 19.948 21.847 1.00 0.00 H new ATOM 0 HG3 GLU A 25 17.653 19.414 21.524 1.00 0.00 H new ATOM 383 N CYS A 26 19.673 18.302 19.504 1.00 0.00 N ATOM 384 CA CYS A 26 20.542 18.877 18.476 1.00 0.00 C ATOM 385 C CYS A 26 20.957 20.337 18.768 1.00 0.00 C ATOM 386 O CYS A 26 20.178 21.121 19.328 1.00 0.00 O ATOM 387 CB CYS A 26 19.836 18.707 17.131 1.00 0.00 C ATOM 388 SG CYS A 26 20.796 19.159 15.670 1.00 0.00 S ATOM 0 H CYS A 26 18.681 18.470 19.333 1.00 0.00 H new ATOM 0 HA CYS A 26 21.493 18.345 18.462 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.531 17.665 17.033 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.926 19.306 17.143 1.00 0.00 H new ATOM 393 N LYS A 27 22.186 20.698 18.371 1.00 0.00 N ATOM 394 CA LYS A 27 22.872 21.971 18.590 1.00 0.00 C ATOM 395 C LYS A 27 23.408 22.504 17.253 1.00 0.00 C ATOM 396 O LYS A 27 24.062 21.772 16.506 1.00 0.00 O ATOM 397 CB LYS A 27 24.000 21.700 19.604 1.00 0.00 C ATOM 398 CG LYS A 27 25.003 22.837 19.813 1.00 0.00 C ATOM 399 CD LYS A 27 24.424 24.047 20.551 1.00 0.00 C ATOM 400 CE LYS A 27 25.434 25.171 20.359 1.00 0.00 C ATOM 401 NZ LYS A 27 25.182 26.325 21.254 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.771 20.049 17.845 1.00 0.00 H new ATOM 0 HA LYS A 27 22.203 22.735 18.986 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.547 21.461 20.566 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.547 20.815 19.280 1.00 0.00 H new ATOM 0 HG2 LYS A 27 25.857 22.457 20.373 1.00 0.00 H new ATOM 0 HG3 LYS A 27 25.378 23.161 18.842 1.00 0.00 H new ATOM 0 HD2 LYS A 27 23.450 24.323 20.146 1.00 0.00 H new ATOM 0 HD3 LYS A 27 24.279 23.828 21.609 1.00 0.00 H new ATOM 0 HE2 LYS A 27 26.438 24.787 20.542 1.00 0.00 H new ATOM 0 HE3 LYS A 27 25.405 25.507 19.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 25.897 27.060 21.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.235 26.712 21.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 25.236 26.014 22.245 1.00 0.00 H new ATOM 415 N CYS A 28 23.164 23.780 16.972 1.00 0.00 N ATOM 416 CA CYS A 28 23.668 24.458 15.779 1.00 0.00 C ATOM 417 C CYS A 28 25.112 24.971 15.940 1.00 0.00 C ATOM 418 O CYS A 28 25.567 25.206 17.059 1.00 0.00 O ATOM 419 CB CYS A 28 22.723 25.603 15.429 1.00 0.00 C ATOM 420 SG CYS A 28 20.990 25.118 15.212 1.00 0.00 S ATOM 0 H CYS A 28 22.603 24.382 17.574 1.00 0.00 H new ATOM 0 HA CYS A 28 23.700 23.731 14.968 1.00 0.00 H new ATOM 0 HB2 CYS A 28 22.779 26.355 16.216 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.071 26.075 14.510 1.00 0.00 H new ATOM 425 N VAL A 29 25.820 25.180 14.821 1.00 0.00 N ATOM 426 CA VAL A 29 27.226 25.637 14.758 1.00 0.00 C ATOM 427 C VAL A 29 27.485 26.456 13.477 1.00 0.00 C ATOM 428 O VAL A 29 26.867 26.173 12.451 1.00 0.00 O ATOM 429 CB VAL A 29 28.240 24.469 14.855 1.00 0.00 C ATOM 430 CG1 VAL A 29 28.179 23.733 16.195 1.00 0.00 C ATOM 431 CG2 VAL A 29 28.095 23.425 13.737 1.00 0.00 C ATOM 0 H VAL A 29 25.418 25.031 13.895 1.00 0.00 H new ATOM 0 HA VAL A 29 27.380 26.275 15.628 1.00 0.00 H new ATOM 0 HB VAL A 29 29.204 24.966 14.750 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.912 22.927 16.201 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.400 24.430 17.003 1.00 0.00 H new ATOM 0 HG13 VAL A 29 27.181 23.317 16.337 1.00 0.00 H new ATOM 0 HG21 VAL A 29 28.839 22.640 13.874 1.00 0.00 H new ATOM 0 HG22 VAL A 29 27.097 22.989 13.773 1.00 0.00 H new ATOM 0 HG23 VAL A 29 28.247 23.904 12.770 1.00 0.00 H new ATOM 441 N PRO A 30 28.380 27.465 13.483 1.00 0.00 N ATOM 442 CA PRO A 30 28.533 28.430 12.381 1.00 0.00 C ATOM 443 C PRO A 30 29.546 28.029 11.295 1.00 0.00 C ATOM 444 O PRO A 30 30.142 28.894 10.645 1.00 0.00 O ATOM 445 CB PRO A 30 28.904 29.729 13.091 1.00 0.00 C ATOM 446 CG PRO A 30 29.786 29.248 14.239 1.00 0.00 C ATOM 447 CD PRO A 30 29.120 27.936 14.652 1.00 0.00 C ATOM 0 HA PRO A 30 27.615 28.504 11.797 1.00 0.00 H new ATOM 0 HB2 PRO A 30 29.437 30.413 12.430 1.00 0.00 H new ATOM 0 HB3 PRO A 30 28.022 30.258 13.453 1.00 0.00 H new ATOM 0 HG2 PRO A 30 30.817 29.095 13.920 1.00 0.00 H new ATOM 0 HG3 PRO A 30 29.809 29.965 15.059 1.00 0.00 H new ATOM 0 HD2 PRO A 30 29.865 27.203 14.962 1.00 0.00 H new ATOM 0 HD3 PRO A 30 28.452 28.089 15.499 1.00 0.00 H new ATOM 455 N HIS A 31 29.784 26.727 11.133 1.00 0.00 N ATOM 456 CA HIS A 31 30.735 26.151 10.160 1.00 0.00 C ATOM 457 C HIS A 31 30.226 26.160 8.719 1.00 0.00 C ATOM 458 O HIS A 31 30.783 26.952 7.924 1.00 0.00 O ATOM 459 CB HIS A 31 31.191 24.752 10.615 1.00 0.00 C ATOM 460 CG HIS A 31 31.678 24.709 12.040 1.00 0.00 C ATOM 461 ND1 HIS A 31 32.468 25.685 12.657 1.00 0.00 N ATOM 462 CD2 HIS A 31 31.418 23.718 12.939 1.00 0.00 C ATOM 463 CE1 HIS A 31 32.618 25.278 13.927 1.00 0.00 C ATOM 464 NE2 HIS A 31 32.016 24.095 14.122 1.00 0.00 N ATOM 465 OXT HIS A 31 29.297 25.394 8.373 1.00 0.00 O1- ATOM 0 H HIS A 31 29.309 26.016 11.689 1.00 0.00 H new ATOM 0 HA HIS A 31 31.606 26.807 10.146 1.00 0.00 H new ATOM 0 HB2 HIS A 31 30.361 24.054 10.502 1.00 0.00 H new ATOM 0 HB3 HIS A 31 31.989 24.407 9.957 1.00 0.00 H new ATOM 0 HD2 HIS A 31 30.854 22.815 12.759 1.00 0.00 H new ATOM 0 HE1 HIS A 31 33.151 25.828 14.689 1.00 0.00 H new ATOM 0 HE2 HIS A 31 32.003 23.566 14.994 1.00 0.00 H new TER 473 HIS A 31