USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 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 ALA N :NH3+ -116:sc= 0.124 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0.165 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 27 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 14.339 22.127 35.317 1.00 0.00 N ATOM 2 CA ALA A 1 15.282 23.257 35.418 1.00 0.00 C ATOM 3 C ALA A 1 15.238 24.120 34.150 1.00 0.00 C ATOM 4 O ALA A 1 14.547 23.783 33.191 1.00 0.00 O ATOM 5 CB ALA A 1 16.702 22.736 35.724 1.00 0.00 C ATOM 0 H1 ALA A 1 13.602 22.224 36.044 1.00 0.00 H new ATOM 0 H2 ALA A 1 13.898 22.126 34.375 1.00 0.00 H new ATOM 0 H3 ALA A 1 14.851 21.233 35.461 1.00 0.00 H new ATOM 0 HA ALA A 1 14.982 23.900 36.246 1.00 0.00 H new ATOM 0 HB1 ALA A 1 17.391 23.578 35.797 1.00 0.00 H new ATOM 0 HB2 ALA A 1 16.694 22.191 36.668 1.00 0.00 H new ATOM 0 HB3 ALA A 1 17.026 22.070 34.924 1.00 0.00 H new ATOM 13 N PHE A 2 16.003 25.214 34.115 1.00 0.00 N ATOM 14 CA PHE A 2 16.208 26.054 32.926 1.00 0.00 C ATOM 15 C PHE A 2 17.665 26.037 32.432 1.00 0.00 C ATOM 16 O PHE A 2 18.595 25.859 33.218 1.00 0.00 O ATOM 17 CB PHE A 2 15.741 27.493 33.197 1.00 0.00 C ATOM 18 CG PHE A 2 14.262 27.575 33.498 1.00 0.00 C ATOM 19 CD1 PHE A 2 13.820 27.710 34.824 1.00 0.00 C ATOM 20 CD2 PHE A 2 13.324 27.461 32.452 1.00 0.00 C ATOM 21 CE1 PHE A 2 12.443 27.720 35.101 1.00 0.00 C ATOM 22 CE2 PHE A 2 11.949 27.485 32.735 1.00 0.00 C ATOM 23 CZ PHE A 2 11.508 27.602 34.064 1.00 0.00 C ATOM 0 H PHE A 2 16.511 25.551 34.933 1.00 0.00 H new ATOM 0 HA PHE A 2 15.602 25.628 32.127 1.00 0.00 H new ATOM 0 HB2 PHE A 2 16.303 27.902 34.037 1.00 0.00 H new ATOM 0 HB3 PHE A 2 15.967 28.114 32.330 1.00 0.00 H new ATOM 0 HD1 PHE A 2 14.536 27.806 35.627 1.00 0.00 H new ATOM 0 HD2 PHE A 2 13.663 27.355 31.432 1.00 0.00 H new ATOM 0 HE1 PHE A 2 12.102 27.819 36.121 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.231 27.414 31.932 1.00 0.00 H new ATOM 0 HZ PHE A 2 10.451 27.601 34.286 1.00 0.00 H new ATOM 33 N CYS A 3 17.858 26.272 31.133 1.00 0.00 N ATOM 34 CA CYS A 3 19.144 26.171 30.446 1.00 0.00 C ATOM 35 C CYS A 3 20.222 27.148 30.949 1.00 0.00 C ATOM 36 O CYS A 3 19.914 28.189 31.541 1.00 0.00 O ATOM 37 CB CYS A 3 18.897 26.429 28.947 1.00 0.00 C ATOM 38 SG CYS A 3 18.511 28.152 28.507 1.00 0.00 S ATOM 0 H CYS A 3 17.098 26.547 30.511 1.00 0.00 H new ATOM 0 HA CYS A 3 19.533 25.173 30.648 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.782 26.119 28.391 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.075 25.794 28.617 1.00 0.00 H new ATOM 43 N ASN A 4 21.487 26.822 30.659 1.00 0.00 N ATOM 44 CA ASN A 4 22.671 27.675 30.788 1.00 0.00 C ATOM 45 C ASN A 4 23.145 28.095 29.387 1.00 0.00 C ATOM 46 O ASN A 4 24.083 27.536 28.808 1.00 0.00 O ATOM 47 CB ASN A 4 23.766 26.934 31.560 1.00 0.00 C ATOM 48 CG ASN A 4 23.609 27.104 33.058 1.00 0.00 C ATOM 49 OD1 ASN A 4 23.130 26.256 33.800 1.00 0.00 O ATOM 50 ND2 ASN A 4 23.993 28.252 33.547 1.00 0.00 N ATOM 0 H ASN A 4 21.725 25.895 30.305 1.00 0.00 H new ATOM 0 HA ASN A 4 22.426 28.576 31.350 1.00 0.00 H new ATOM 0 HB2 ASN A 4 23.734 25.874 31.309 1.00 0.00 H new ATOM 0 HB3 ASN A 4 24.743 27.306 31.252 1.00 0.00 H new ATOM 0 HD21 ASN A 4 23.894 28.440 34.545 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.392 28.961 32.932 1.00 0.00 H new ATOM 57 N LEU A 5 22.458 29.087 28.818 1.00 0.00 N ATOM 58 CA LEU A 5 22.731 29.579 27.461 1.00 0.00 C ATOM 59 C LEU A 5 24.174 30.086 27.315 1.00 0.00 C ATOM 60 O LEU A 5 24.790 29.839 26.283 1.00 0.00 O ATOM 61 CB LEU A 5 21.685 30.640 27.080 1.00 0.00 C ATOM 62 CG LEU A 5 21.924 31.329 25.720 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.856 30.358 24.539 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.865 32.404 25.513 1.00 0.00 C ATOM 0 H LEU A 5 21.694 29.575 29.285 1.00 0.00 H new ATOM 0 HA LEU A 5 22.642 28.750 26.758 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.701 30.171 27.065 1.00 0.00 H new ATOM 0 HB3 LEU A 5 21.662 31.403 27.858 1.00 0.00 H new ATOM 0 HG LEU A 5 22.929 31.750 25.750 1.00 0.00 H new ATOM 0 HD11 LEU A 5 22.032 30.901 23.611 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.617 29.587 24.658 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.871 29.893 24.506 1.00 0.00 H new ATOM 0 HD21 LEU A 5 21.028 32.895 24.554 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.876 31.947 25.523 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.933 33.140 26.314 1.00 0.00 H new ATOM 76 N ARG A 6 24.759 30.717 28.345 1.00 0.00 N ATOM 77 CA ARG A 6 26.147 31.200 28.285 1.00 0.00 C ATOM 78 C ARG A 6 27.167 30.060 28.240 1.00 0.00 C ATOM 79 O ARG A 6 28.029 30.098 27.367 1.00 0.00 O ATOM 80 CB ARG A 6 26.417 32.189 29.423 1.00 0.00 C ATOM 81 CG ARG A 6 25.629 33.497 29.215 1.00 0.00 C ATOM 82 CD ARG A 6 25.837 34.502 30.353 1.00 0.00 C ATOM 83 NE ARG A 6 27.266 34.787 30.550 1.00 0.00 N ATOM 84 CZ ARG A 6 27.796 35.764 31.257 1.00 0.00 C ATOM 85 NH1 ARG A 6 27.084 36.695 31.821 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 29.081 35.829 31.401 1.00 0.00 N ATOM 0 H ARG A 6 24.291 30.905 29.231 1.00 0.00 H new ATOM 0 HA ARG A 6 26.273 31.734 27.343 1.00 0.00 H new ATOM 0 HB2 ARG A 6 26.137 31.739 30.375 1.00 0.00 H new ATOM 0 HB3 ARG A 6 27.484 32.407 29.475 1.00 0.00 H new ATOM 0 HG2 ARG A 6 25.933 33.953 28.273 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.567 33.267 29.129 1.00 0.00 H new ATOM 0 HD2 ARG A 6 25.306 35.427 30.128 1.00 0.00 H new ATOM 0 HD3 ARG A 6 25.411 34.106 31.275 1.00 0.00 H new ATOM 0 HE ARG A 6 27.921 34.157 30.087 1.00 0.00 H new ATOM 0 HH11 ARG A 6 26.069 36.689 31.725 1.00 0.00 H new ATOM 0 HH12 ARG A 6 27.541 37.431 32.359 1.00 0.00 H new ATOM 0 HH21 ARG A 6 29.679 35.125 30.968 1.00 0.00 H new ATOM 0 HH22 ARG A 6 29.495 36.584 31.948 1.00 0.00 H new ATOM 100 N ARG A 7 27.040 29.002 29.059 1.00 0.00 N ATOM 101 CA ARG A 7 27.919 27.814 28.957 1.00 0.00 C ATOM 102 C ARG A 7 27.811 27.183 27.577 1.00 0.00 C ATOM 103 O ARG A 7 28.828 26.885 26.957 1.00 0.00 O ATOM 104 CB ARG A 7 27.557 26.761 30.018 1.00 0.00 C ATOM 105 CG ARG A 7 28.424 25.489 29.928 1.00 0.00 C ATOM 106 CD ARG A 7 29.878 25.713 30.355 1.00 0.00 C ATOM 107 NE ARG A 7 30.780 26.042 29.238 1.00 0.00 N ATOM 108 CZ ARG A 7 32.062 26.329 29.355 1.00 0.00 C ATOM 109 NH1 ARG A 7 32.627 26.487 30.516 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 32.799 26.435 28.287 1.00 0.00 N ATOM 0 H ARG A 7 26.340 28.941 29.799 1.00 0.00 H new ATOM 0 HA ARG A 7 28.941 28.152 29.126 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.668 27.200 31.010 1.00 0.00 H new ATOM 0 HB3 ARG A 7 26.508 26.487 29.906 1.00 0.00 H new ATOM 0 HG2 ARG A 7 27.984 24.713 30.555 1.00 0.00 H new ATOM 0 HG3 ARG A 7 28.407 25.118 28.903 1.00 0.00 H new ATOM 0 HD2 ARG A 7 29.912 26.520 31.087 1.00 0.00 H new ATOM 0 HD3 ARG A 7 30.243 24.815 30.853 1.00 0.00 H new ATOM 0 HE ARG A 7 30.381 26.048 28.299 1.00 0.00 H new ATOM 0 HH11 ARG A 7 32.076 26.389 31.369 1.00 0.00 H new ATOM 0 HH12 ARG A 7 33.621 26.709 30.574 1.00 0.00 H new ATOM 0 HH21 ARG A 7 32.384 26.296 27.365 1.00 0.00 H new ATOM 0 HH22 ARG A 7 33.791 26.657 28.372 1.00 0.00 H new ATOM 124 N CYS A 8 26.576 27.005 27.120 1.00 0.00 N ATOM 125 CA CYS A 8 26.259 26.435 25.812 1.00 0.00 C ATOM 126 C CYS A 8 26.900 27.232 24.662 1.00 0.00 C ATOM 127 O CYS A 8 27.647 26.669 23.861 1.00 0.00 O ATOM 128 CB CYS A 8 24.735 26.414 25.709 1.00 0.00 C ATOM 129 SG CYS A 8 24.009 25.923 24.125 1.00 0.00 S ATOM 0 H CYS A 8 25.748 27.258 27.659 1.00 0.00 H new ATOM 0 HA CYS A 8 26.669 25.429 25.722 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.356 25.739 26.476 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.368 27.411 25.952 1.00 0.00 H new ATOM 134 N GLU A 9 26.682 28.550 24.628 1.00 0.00 N ATOM 135 CA GLU A 9 27.267 29.451 23.627 1.00 0.00 C ATOM 136 C GLU A 9 28.798 29.438 23.656 1.00 0.00 C ATOM 137 O GLU A 9 29.411 29.297 22.599 1.00 0.00 O ATOM 138 CB GLU A 9 26.784 30.892 23.880 1.00 0.00 C ATOM 139 CG GLU A 9 25.381 31.174 23.334 1.00 0.00 C ATOM 140 CD GLU A 9 25.418 31.719 21.908 1.00 0.00 C ATOM 141 OE1 GLU A 9 26.199 31.241 21.055 1.00 0.00 O ATOM 142 OE2 GLU A 9 24.691 32.685 21.595 1.00 0.00 O1- ATOM 0 H GLU A 9 26.086 29.029 25.304 1.00 0.00 H new ATOM 0 HA GLU A 9 26.941 29.097 22.649 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.793 31.086 24.953 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.489 31.588 23.424 1.00 0.00 H new ATOM 0 HG2 GLU A 9 24.793 30.257 23.356 1.00 0.00 H new ATOM 0 HG3 GLU A 9 24.877 31.891 23.983 1.00 0.00 H new ATOM 149 N LEU A 10 29.418 29.522 24.837 1.00 0.00 N ATOM 150 CA LEU A 10 30.878 29.578 24.980 1.00 0.00 C ATOM 151 C LEU A 10 31.543 28.236 24.637 1.00 0.00 C ATOM 152 O LEU A 10 32.608 28.249 24.021 1.00 0.00 O ATOM 153 CB LEU A 10 31.234 30.058 26.405 1.00 0.00 C ATOM 154 CG LEU A 10 31.359 31.588 26.592 1.00 0.00 C ATOM 155 CD1 LEU A 10 32.650 32.115 25.964 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.201 32.408 26.017 1.00 0.00 C ATOM 0 H LEU A 10 28.919 29.553 25.726 1.00 0.00 H new ATOM 0 HA LEU A 10 31.274 30.296 24.261 1.00 0.00 H new ATOM 0 HB2 LEU A 10 30.473 29.689 27.092 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.178 29.598 26.697 1.00 0.00 H new ATOM 0 HG LEU A 10 31.351 31.718 27.674 1.00 0.00 H new ATOM 0 HD11 LEU A 10 32.712 33.193 26.110 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.507 31.635 26.437 1.00 0.00 H new ATOM 0 HD13 LEU A 10 32.653 31.893 24.897 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.381 33.468 26.198 1.00 0.00 H new ATOM 0 HD22 LEU A 10 30.127 32.230 24.944 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.270 32.110 26.499 1.00 0.00 H new ATOM 168 N SER A 11 30.942 27.084 24.960 1.00 0.00 N ATOM 169 CA SER A 11 31.459 25.780 24.510 1.00 0.00 C ATOM 170 C SER A 11 31.372 25.578 22.988 1.00 0.00 C ATOM 171 O SER A 11 32.204 24.861 22.432 1.00 0.00 O ATOM 172 CB SER A 11 30.736 24.639 25.230 1.00 0.00 C ATOM 173 OG SER A 11 31.010 24.694 26.620 1.00 0.00 O ATOM 0 H SER A 11 30.098 27.025 25.530 1.00 0.00 H new ATOM 0 HA SER A 11 32.518 25.770 24.767 1.00 0.00 H new ATOM 0 HB2 SER A 11 29.662 24.713 25.059 1.00 0.00 H new ATOM 0 HB3 SER A 11 31.058 23.680 24.825 1.00 0.00 H new ATOM 0 HG SER A 11 30.543 23.962 27.075 1.00 0.00 H new ATOM 179 N CYS A 12 30.410 26.203 22.295 1.00 0.00 N ATOM 180 CA CYS A 12 30.261 26.102 20.833 1.00 0.00 C ATOM 181 C CYS A 12 30.977 27.214 20.049 1.00 0.00 C ATOM 182 O CYS A 12 31.277 27.039 18.868 1.00 0.00 O ATOM 183 CB CYS A 12 28.783 26.089 20.461 1.00 0.00 C ATOM 184 SG CYS A 12 27.781 24.823 21.285 1.00 0.00 S ATOM 0 H CYS A 12 29.707 26.798 22.735 1.00 0.00 H new ATOM 0 HA CYS A 12 30.742 25.166 20.548 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.360 27.067 20.690 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.699 25.949 19.383 1.00 0.00 H new ATOM 189 N ARG A 13 31.306 28.337 20.698 1.00 0.00 N ATOM 190 CA ARG A 13 32.136 29.422 20.140 1.00 0.00 C ATOM 191 C ARG A 13 33.520 28.915 19.734 1.00 0.00 C ATOM 192 O ARG A 13 34.072 29.363 18.733 1.00 0.00 O ATOM 193 CB ARG A 13 32.214 30.565 21.174 1.00 0.00 C ATOM 194 CG ARG A 13 32.697 31.900 20.588 1.00 0.00 C ATOM 195 CD ARG A 13 32.475 33.066 21.570 1.00 0.00 C ATOM 196 NE ARG A 13 31.065 33.494 21.613 1.00 0.00 N ATOM 197 CZ ARG A 13 30.510 34.382 22.418 1.00 0.00 C ATOM 198 NH1 ARG A 13 31.119 34.929 23.426 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 29.287 34.764 22.205 1.00 0.00 N ATOM 0 H ARG A 13 30.996 28.525 21.651 1.00 0.00 H new ATOM 0 HA ARG A 13 31.677 29.802 19.227 1.00 0.00 H new ATOM 0 HB2 ARG A 13 31.229 30.709 21.617 1.00 0.00 H new ATOM 0 HB3 ARG A 13 32.886 30.268 21.979 1.00 0.00 H new ATOM 0 HG2 ARG A 13 33.756 31.828 20.342 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.167 32.102 19.657 1.00 0.00 H new ATOM 0 HD2 ARG A 13 32.792 32.764 22.568 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.101 33.909 21.278 1.00 0.00 H new ATOM 0 HE ARG A 13 30.442 33.050 20.939 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.085 34.678 23.635 1.00 0.00 H new ATOM 0 HH12 ARG A 13 30.631 35.609 24.009 1.00 0.00 H new ATOM 0 HH21 ARG A 13 28.762 34.379 21.420 1.00 0.00 H new ATOM 0 HH22 ARG A 13 28.852 35.449 22.823 1.00 0.00 H new ATOM 213 N SER A 14 34.031 27.900 20.435 1.00 0.00 N ATOM 214 CA SER A 14 35.251 27.158 20.059 1.00 0.00 C ATOM 215 C SER A 14 35.124 26.361 18.746 1.00 0.00 C ATOM 216 O SER A 14 36.131 26.062 18.103 1.00 0.00 O ATOM 217 CB SER A 14 35.605 26.173 21.177 1.00 0.00 C ATOM 218 OG SER A 14 35.622 26.816 22.440 1.00 0.00 O ATOM 0 H SER A 14 33.605 27.559 21.297 1.00 0.00 H new ATOM 0 HA SER A 14 36.025 27.910 19.907 1.00 0.00 H new ATOM 0 HB2 SER A 14 34.881 25.358 21.190 1.00 0.00 H new ATOM 0 HB3 SER A 14 36.581 25.729 20.979 1.00 0.00 H new ATOM 0 HG SER A 14 35.849 26.164 23.136 1.00 0.00 H new ATOM 224 N LEU A 15 33.895 26.043 18.325 1.00 0.00 N ATOM 225 CA LEU A 15 33.551 25.186 17.177 1.00 0.00 C ATOM 226 C LEU A 15 32.916 25.950 16.002 1.00 0.00 C ATOM 227 O LEU A 15 32.527 25.329 15.015 1.00 0.00 O ATOM 228 CB LEU A 15 32.584 24.075 17.640 1.00 0.00 C ATOM 229 CG LEU A 15 33.005 23.280 18.883 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.939 22.221 19.168 1.00 0.00 C ATOM 231 CD2 LEU A 15 34.351 22.584 18.694 1.00 0.00 C ATOM 0 H LEU A 15 33.064 26.395 18.801 1.00 0.00 H new ATOM 0 HA LEU A 15 34.489 24.769 16.810 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.612 24.528 17.837 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.448 23.375 16.816 1.00 0.00 H new ATOM 0 HG LEU A 15 33.105 23.980 19.713 1.00 0.00 H new ATOM 0 HD11 LEU A 15 32.223 21.646 20.050 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.980 22.708 19.346 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.852 21.552 18.312 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.607 22.034 19.600 1.00 0.00 H new ATOM 0 HD22 LEU A 15 34.288 21.891 17.855 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.121 23.329 18.492 1.00 0.00 H new ATOM 243 N GLY A 16 32.770 27.272 16.118 1.00 0.00 N ATOM 244 CA GLY A 16 32.166 28.119 15.084 1.00 0.00 C ATOM 245 C GLY A 16 30.646 27.968 14.939 1.00 0.00 C ATOM 246 O GLY A 16 30.128 28.109 13.826 1.00 0.00 O ATOM 0 H GLY A 16 33.071 27.792 16.942 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.394 29.161 15.308 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.633 27.889 14.126 1.00 0.00 H new ATOM 250 N LEU A 17 29.934 27.667 16.035 1.00 0.00 N ATOM 251 CA LEU A 17 28.468 27.511 16.061 1.00 0.00 C ATOM 252 C LEU A 17 27.822 28.526 17.008 1.00 0.00 C ATOM 253 O LEU A 17 28.336 28.771 18.102 1.00 0.00 O ATOM 254 CB LEU A 17 28.011 26.097 16.490 1.00 0.00 C ATOM 255 CG LEU A 17 28.882 24.913 16.089 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.333 23.598 16.638 1.00 0.00 C ATOM 257 CD2 LEU A 17 28.966 24.763 14.569 1.00 0.00 C ATOM 0 H LEU A 17 30.367 27.522 16.947 1.00 0.00 H new ATOM 0 HA LEU A 17 28.144 27.681 15.034 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.918 26.091 17.576 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.013 25.931 16.084 1.00 0.00 H new ATOM 0 HG LEU A 17 29.868 25.118 16.506 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.981 22.777 16.331 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.297 23.645 17.726 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.328 23.432 16.249 1.00 0.00 H new ATOM 0 HD21 LEU A 17 29.596 23.908 14.322 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.967 24.607 14.163 1.00 0.00 H new ATOM 0 HD23 LEU A 17 29.396 25.667 14.137 1.00 0.00 H new ATOM 269 N LEU A 18 26.659 29.055 16.634 1.00 0.00 N ATOM 270 CA LEU A 18 25.811 29.870 17.502 1.00 0.00 C ATOM 271 C LEU A 18 24.874 28.974 18.337 1.00 0.00 C ATOM 272 O LEU A 18 24.267 28.043 17.810 1.00 0.00 O ATOM 273 CB LEU A 18 25.080 30.915 16.635 1.00 0.00 C ATOM 274 CG LEU A 18 23.934 30.387 15.747 1.00 0.00 C ATOM 275 CD1 LEU A 18 22.585 30.642 16.414 1.00 0.00 C ATOM 276 CD2 LEU A 18 23.913 31.083 14.385 1.00 0.00 C ATOM 0 H LEU A 18 26.271 28.926 15.699 1.00 0.00 H new ATOM 0 HA LEU A 18 26.407 30.418 18.232 1.00 0.00 H new ATOM 0 HB2 LEU A 18 24.676 31.683 17.294 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.815 31.400 15.992 1.00 0.00 H new ATOM 0 HG LEU A 18 24.105 29.319 15.612 1.00 0.00 H new ATOM 0 HD11 LEU A 18 21.786 30.264 15.776 1.00 0.00 H new ATOM 0 HD12 LEU A 18 22.553 30.131 17.376 1.00 0.00 H new ATOM 0 HD13 LEU A 18 22.451 31.713 16.567 1.00 0.00 H new ATOM 0 HD21 LEU A 18 23.093 30.686 13.786 1.00 0.00 H new ATOM 0 HD22 LEU A 18 23.774 32.155 14.526 1.00 0.00 H new ATOM 0 HD23 LEU A 18 24.857 30.905 13.871 1.00 0.00 H new ATOM 288 N GLY A 19 24.770 29.213 19.645 1.00 0.00 N ATOM 289 CA GLY A 19 23.847 28.490 20.537 1.00 0.00 C ATOM 290 C GLY A 19 22.403 29.021 20.560 1.00 0.00 C ATOM 291 O GLY A 19 22.144 30.186 20.239 1.00 0.00 O ATOM 0 H GLY A 19 25.327 29.920 20.125 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.826 27.442 20.239 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.246 28.525 21.551 1.00 0.00 H new ATOM 295 N ALA A 20 21.469 28.153 20.961 1.00 0.00 N ATOM 296 CA ALA A 20 20.033 28.405 21.099 1.00 0.00 C ATOM 297 C ALA A 20 19.418 27.514 22.203 1.00 0.00 C ATOM 298 O ALA A 20 19.587 26.289 22.210 1.00 0.00 O ATOM 299 CB ALA A 20 19.356 28.158 19.744 1.00 0.00 C ATOM 0 H ALA A 20 21.712 27.195 21.214 1.00 0.00 H new ATOM 0 HA ALA A 20 19.872 29.440 21.399 1.00 0.00 H new ATOM 0 HB1 ALA A 20 18.285 28.342 19.833 1.00 0.00 H new ATOM 0 HB2 ALA A 20 19.779 28.831 18.998 1.00 0.00 H new ATOM 0 HB3 ALA A 20 19.522 27.125 19.437 1.00 0.00 H new ATOM 305 N CYS A 21 18.697 28.129 23.137 1.00 0.00 N ATOM 306 CA CYS A 21 18.092 27.479 24.306 1.00 0.00 C ATOM 307 C CYS A 21 16.665 26.971 24.017 1.00 0.00 C ATOM 308 O CYS A 21 15.781 27.749 23.662 1.00 0.00 O ATOM 309 CB CYS A 21 18.114 28.482 25.469 1.00 0.00 C ATOM 310 SG CYS A 21 17.193 28.011 26.964 1.00 0.00 S ATOM 0 H CYS A 21 18.509 29.131 23.103 1.00 0.00 H new ATOM 0 HA CYS A 21 18.669 26.592 24.568 1.00 0.00 H new ATOM 0 HB2 CYS A 21 19.153 28.657 25.749 1.00 0.00 H new ATOM 0 HB3 CYS A 21 17.717 29.431 25.109 1.00 0.00 H new ATOM 315 N ILE A 22 16.404 25.682 24.258 1.00 0.00 N ATOM 316 CA ILE A 22 15.102 25.021 24.212 1.00 0.00 C ATOM 317 C ILE A 22 14.380 25.093 25.582 1.00 0.00 C ATOM 318 O ILE A 22 13.740 24.152 26.052 1.00 0.00 O ATOM 319 CB ILE A 22 15.312 23.613 23.606 1.00 0.00 C ATOM 320 CG1 ILE A 22 13.964 22.942 23.327 1.00 0.00 C ATOM 321 CG2 ILE A 22 16.212 22.700 24.462 1.00 0.00 C ATOM 322 CD1 ILE A 22 14.014 21.885 22.218 1.00 0.00 C ATOM 0 H ILE A 22 17.149 25.032 24.507 1.00 0.00 H new ATOM 0 HA ILE A 22 14.399 25.536 23.557 1.00 0.00 H new ATOM 0 HB ILE A 22 15.843 23.761 22.666 1.00 0.00 H new ATOM 0 HG12 ILE A 22 13.605 22.475 24.244 1.00 0.00 H new ATOM 0 HG13 ILE A 22 13.238 23.708 23.053 1.00 0.00 H new ATOM 0 HG21 ILE A 22 16.314 21.730 23.975 1.00 0.00 H new ATOM 0 HG22 ILE A 22 17.196 23.157 24.571 1.00 0.00 H new ATOM 0 HG23 ILE A 22 15.763 22.566 25.446 1.00 0.00 H new ATOM 0 HD11 ILE A 22 13.022 21.456 22.080 1.00 0.00 H new ATOM 0 HD12 ILE A 22 14.342 22.349 21.288 1.00 0.00 H new ATOM 0 HD13 ILE A 22 14.714 21.098 22.497 1.00 0.00 H new ATOM 334 N GLY A 23 14.522 26.223 26.277 1.00 0.00 N ATOM 335 CA GLY A 23 13.974 26.482 27.611 1.00 0.00 C ATOM 336 C GLY A 23 14.704 25.747 28.742 1.00 0.00 C ATOM 337 O GLY A 23 15.369 26.381 29.565 1.00 0.00 O ATOM 0 H GLY A 23 15.045 27.018 25.910 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.011 27.554 27.805 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.923 26.192 27.623 1.00 0.00 H new ATOM 341 N GLU A 24 14.581 24.419 28.787 1.00 0.00 N ATOM 342 CA GLU A 24 15.227 23.546 29.786 1.00 0.00 C ATOM 343 C GLU A 24 16.717 23.290 29.499 1.00 0.00 C ATOM 344 O GLU A 24 17.505 23.142 30.428 1.00 0.00 O ATOM 345 CB GLU A 24 14.463 22.215 29.883 1.00 0.00 C ATOM 346 CG GLU A 24 14.584 21.336 28.630 1.00 0.00 C ATOM 347 CD GLU A 24 13.932 19.958 28.766 1.00 0.00 C ATOM 348 OE1 GLU A 24 14.481 18.971 28.220 1.00 0.00 O ATOM 349 OE2 GLU A 24 12.888 19.797 29.428 1.00 0.00 O1- ATOM 0 H GLU A 24 14.016 23.901 28.114 1.00 0.00 H new ATOM 0 HA GLU A 24 15.187 24.071 30.740 1.00 0.00 H new ATOM 0 HB2 GLU A 24 14.832 21.657 30.743 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.409 22.425 30.068 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.131 21.859 27.788 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.640 21.204 28.393 1.00 0.00 H new ATOM 356 N GLU A 25 17.117 23.314 28.227 1.00 0.00 N ATOM 357 CA GLU A 25 18.436 22.882 27.736 1.00 0.00 C ATOM 358 C GLU A 25 18.930 23.795 26.602 1.00 0.00 C ATOM 359 O GLU A 25 18.227 24.719 26.191 1.00 0.00 O ATOM 360 CB GLU A 25 18.355 21.413 27.260 1.00 0.00 C ATOM 361 CG GLU A 25 18.859 20.417 28.319 1.00 0.00 C ATOM 362 CD GLU A 25 20.389 20.423 28.484 1.00 0.00 C ATOM 363 OE1 GLU A 25 21.100 21.081 27.681 1.00 0.00 O ATOM 364 OE2 GLU A 25 20.910 19.725 29.387 1.00 0.00 O1- ATOM 0 H GLU A 25 16.511 23.647 27.477 1.00 0.00 H new ATOM 0 HA GLU A 25 19.155 22.954 28.552 1.00 0.00 H new ATOM 0 HB2 GLU A 25 17.322 21.174 27.005 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.943 21.297 26.349 1.00 0.00 H new ATOM 0 HG2 GLU A 25 18.397 20.652 29.278 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.534 19.413 28.046 1.00 0.00 H new ATOM 371 N CYS A 26 20.135 23.559 26.085 1.00 0.00 N ATOM 372 CA CYS A 26 20.692 24.334 24.970 1.00 0.00 C ATOM 373 C CYS A 26 21.630 23.516 24.060 1.00 0.00 C ATOM 374 O CYS A 26 22.416 22.685 24.535 1.00 0.00 O ATOM 375 CB CYS A 26 21.360 25.590 25.539 1.00 0.00 C ATOM 376 SG CYS A 26 22.142 26.699 24.337 1.00 0.00 S ATOM 0 H CYS A 26 20.756 22.825 26.426 1.00 0.00 H new ATOM 0 HA CYS A 26 19.877 24.627 24.307 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.609 26.157 26.090 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.116 25.279 26.260 1.00 0.00 H new ATOM 381 N LYS A 27 21.532 23.799 22.755 1.00 0.00 N ATOM 382 CA LYS A 27 22.265 23.204 21.612 1.00 0.00 C ATOM 383 C LYS A 27 22.794 24.337 20.706 1.00 0.00 C ATOM 384 O LYS A 27 22.454 25.498 20.935 1.00 0.00 O ATOM 385 CB LYS A 27 21.308 22.289 20.816 1.00 0.00 C ATOM 386 CG LYS A 27 20.757 21.059 21.559 1.00 0.00 C ATOM 387 CD LYS A 27 21.649 19.812 21.481 1.00 0.00 C ATOM 388 CE LYS A 27 21.627 19.155 20.092 1.00 0.00 C ATOM 389 NZ LYS A 27 22.285 17.825 20.103 1.00 0.00 N1+ ATOM 0 H LYS A 27 20.880 24.515 22.435 1.00 0.00 H new ATOM 0 HA LYS A 27 23.106 22.612 21.973 1.00 0.00 H new ATOM 0 HB2 LYS A 27 20.464 22.890 20.478 1.00 0.00 H new ATOM 0 HB3 LYS A 27 21.830 21.943 19.924 1.00 0.00 H new ATOM 0 HG2 LYS A 27 20.611 21.320 22.607 1.00 0.00 H new ATOM 0 HG3 LYS A 27 19.776 20.814 21.151 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.673 20.086 21.733 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.321 19.088 22.227 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.595 19.048 19.757 1.00 0.00 H new ATOM 0 HE3 LYS A 27 22.130 19.804 19.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.251 17.413 19.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 23.276 17.931 20.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 21.790 17.198 20.769 1.00 0.00 H new ATOM 403 N CYS A 28 23.598 24.033 19.688 1.00 0.00 N ATOM 404 CA CYS A 28 24.208 25.030 18.792 1.00 0.00 C ATOM 405 C CYS A 28 24.276 24.584 17.305 1.00 0.00 C ATOM 406 O CYS A 28 24.209 23.387 17.008 1.00 0.00 O ATOM 407 CB CYS A 28 25.562 25.431 19.383 1.00 0.00 C ATOM 408 SG CYS A 28 26.676 24.063 19.769 1.00 0.00 S ATOM 0 H CYS A 28 23.852 23.073 19.454 1.00 0.00 H new ATOM 0 HA CYS A 28 23.565 25.909 18.745 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.063 26.097 18.681 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.386 26.002 20.295 1.00 0.00 H new ATOM 413 N VAL A 29 24.385 25.551 16.379 1.00 0.00 N ATOM 414 CA VAL A 29 24.269 25.387 14.907 1.00 0.00 C ATOM 415 C VAL A 29 25.222 26.305 14.097 1.00 0.00 C ATOM 416 O VAL A 29 25.582 27.373 14.591 1.00 0.00 O ATOM 417 CB VAL A 29 22.816 25.635 14.431 1.00 0.00 C ATOM 418 CG1 VAL A 29 21.826 24.641 15.052 1.00 0.00 C ATOM 419 CG2 VAL A 29 22.335 27.064 14.712 1.00 0.00 C ATOM 0 H VAL A 29 24.565 26.520 16.642 1.00 0.00 H new ATOM 0 HA VAL A 29 24.563 24.355 14.714 1.00 0.00 H new ATOM 0 HB VAL A 29 22.841 25.486 13.352 1.00 0.00 H new ATOM 0 HG11 VAL A 29 20.821 24.854 14.689 1.00 0.00 H new ATOM 0 HG12 VAL A 29 22.106 23.626 14.771 1.00 0.00 H new ATOM 0 HG13 VAL A 29 21.848 24.736 16.138 1.00 0.00 H new ATOM 0 HG21 VAL A 29 21.311 27.180 14.357 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.371 27.256 15.784 1.00 0.00 H new ATOM 0 HG23 VAL A 29 22.981 27.774 14.194 1.00 0.00 H new ATOM 429 N PRO A 30 25.627 25.952 12.856 1.00 0.00 N ATOM 430 CA PRO A 30 26.572 26.755 12.055 1.00 0.00 C ATOM 431 C PRO A 30 26.046 28.138 11.626 1.00 0.00 C ATOM 432 O PRO A 30 24.848 28.306 11.377 1.00 0.00 O ATOM 433 CB PRO A 30 26.908 25.909 10.820 1.00 0.00 C ATOM 434 CG PRO A 30 26.587 24.479 11.255 1.00 0.00 C ATOM 435 CD PRO A 30 25.399 24.674 12.193 1.00 0.00 C ATOM 0 HA PRO A 30 27.442 26.980 12.672 1.00 0.00 H new ATOM 0 HB2 PRO A 30 26.312 26.207 9.957 1.00 0.00 H new ATOM 0 HB3 PRO A 30 27.955 26.015 10.536 1.00 0.00 H new ATOM 0 HG2 PRO A 30 26.333 23.845 10.406 1.00 0.00 H new ATOM 0 HG3 PRO A 30 27.431 24.011 11.762 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.460 24.682 11.639 1.00 0.00 H new ATOM 0 HD3 PRO A 30 25.335 23.863 12.918 1.00 0.00 H new ATOM 443 N TYR A 31 26.955 29.111 11.463 1.00 0.00 N ATOM 444 CA TYR A 31 26.663 30.476 10.964 1.00 0.00 C ATOM 445 C TYR A 31 26.179 30.500 9.501 1.00 0.00 C ATOM 446 O TYR A 31 25.098 31.082 9.238 1.00 0.00 O ATOM 447 CB TYR A 31 27.902 31.386 11.118 1.00 0.00 C ATOM 448 CG TYR A 31 28.664 31.359 12.436 1.00 0.00 C ATOM 449 CD1 TYR A 31 30.072 31.280 12.414 1.00 0.00 C ATOM 450 CD2 TYR A 31 27.999 31.486 13.670 1.00 0.00 C ATOM 451 CE1 TYR A 31 30.806 31.310 13.611 1.00 0.00 C ATOM 452 CE2 TYR A 31 28.727 31.498 14.883 1.00 0.00 C ATOM 453 CZ TYR A 31 30.140 31.408 14.852 1.00 0.00 C ATOM 454 OH TYR A 31 30.889 31.423 15.989 1.00 0.00 O ATOM 455 OXT TYR A 31 26.901 29.977 8.621 1.00 0.00 O1- ATOM 0 H TYR A 31 27.942 28.973 11.679 1.00 0.00 H new ATOM 0 HA TYR A 31 25.845 30.854 11.577 1.00 0.00 H new ATOM 0 HB2 TYR A 31 28.603 31.128 10.324 1.00 0.00 H new ATOM 0 HB3 TYR A 31 27.583 32.413 10.940 1.00 0.00 H new ATOM 0 HD1 TYR A 31 30.590 31.196 11.470 1.00 0.00 H new ATOM 0 HD2 TYR A 31 26.923 31.575 13.691 1.00 0.00 H new ATOM 0 HE1 TYR A 31 31.884 31.258 13.582 1.00 0.00 H new ATOM 0 HE2 TYR A 31 28.208 31.575 15.827 1.00 0.00 H new ATOM 0 HH TYR A 31 30.299 31.495 16.768 1.00 0.00 H new TER 465 TYR A 31