USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 178 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 90:sc= -0.88 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0328 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0.101 K(o=0.1,f=-2.8!) USER MOD Single : A 23 ASN : amide:sc= -0.183 X(o=-0.18,f=-0.027) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.056 -4.890 -4.742 1.00 0.00 N ATOM 2 CA GLU A 1 -11.086 -4.573 -3.660 1.00 0.00 C ATOM 3 C GLU A 1 -11.396 -5.364 -2.393 1.00 0.00 C ATOM 4 O GLU A 1 -12.329 -5.038 -1.658 1.00 0.00 O ATOM 5 CB GLU A 1 -11.149 -3.072 -3.375 1.00 0.00 C ATOM 6 CG GLU A 1 -9.857 -2.507 -2.805 1.00 0.00 C ATOM 7 CD GLU A 1 -10.091 -1.614 -1.602 1.00 0.00 C ATOM 8 OE1 GLU A 1 -10.294 -2.154 -0.493 1.00 0.00 O ATOM 9 OE2 GLU A 1 -10.069 -0.377 -1.767 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.821 -4.338 -5.592 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.008 -5.905 -4.964 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.018 -4.649 -4.428 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.083 -4.853 -3.984 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.390 -2.545 -4.298 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.961 -2.877 -2.675 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -9.200 -3.329 -2.520 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.340 -1.939 -3.579 1.00 0.00 H new ATOM 18 N THR A 2 -10.609 -6.405 -2.144 1.00 0.00 N ATOM 19 CA THR A 2 -10.800 -7.242 -0.965 1.00 0.00 C ATOM 20 C THR A 2 -10.277 -6.545 0.287 1.00 0.00 C ATOM 21 O THR A 2 -9.800 -5.412 0.225 1.00 0.00 O ATOM 22 CB THR A 2 -10.092 -8.585 -1.148 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.801 -8.400 -1.702 1.00 0.00 O ATOM 24 CG2 THR A 2 -10.844 -9.542 -2.047 1.00 0.00 C ATOM 0 H THR A 2 -9.833 -6.689 -2.742 1.00 0.00 H new ATOM 0 HA THR A 2 -11.869 -7.416 -0.843 1.00 0.00 H new ATOM 0 HB THR A 2 -10.036 -9.019 -0.150 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.149 -8.284 -0.980 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.286 -10.474 -2.134 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.827 -9.745 -1.621 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.962 -9.097 -3.035 1.00 0.00 H new ATOM 32 N SER A 3 -10.373 -7.229 1.423 1.00 0.00 N ATOM 33 CA SER A 3 -9.909 -6.676 2.690 1.00 0.00 C ATOM 34 C SER A 3 -8.386 -6.631 2.740 1.00 0.00 C ATOM 35 O SER A 3 -7.802 -5.752 3.373 1.00 0.00 O ATOM 36 CB SER A 3 -10.446 -7.505 3.859 1.00 0.00 C ATOM 37 OG SER A 3 -10.364 -8.892 3.581 1.00 0.00 O ATOM 0 H SER A 3 -10.768 -8.167 1.492 1.00 0.00 H new ATOM 0 HA SER A 3 -10.286 -5.657 2.773 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.878 -7.278 4.761 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.482 -7.231 4.057 1.00 0.00 H new ATOM 0 HG SER A 3 -10.712 -9.400 4.344 1.00 0.00 H new ATOM 43 N GLU A 4 -7.748 -7.585 2.070 1.00 0.00 N ATOM 44 CA GLU A 4 -6.291 -7.654 2.039 1.00 0.00 C ATOM 45 C GLU A 4 -5.708 -6.504 1.224 1.00 0.00 C ATOM 46 O GLU A 4 -4.649 -5.971 1.553 1.00 0.00 O ATOM 47 CB GLU A 4 -5.834 -8.992 1.454 1.00 0.00 C ATOM 48 CG GLU A 4 -4.356 -9.278 1.670 1.00 0.00 C ATOM 49 CD GLU A 4 -4.117 -10.392 2.671 1.00 0.00 C ATOM 50 OE1 GLU A 4 -4.095 -10.103 3.886 1.00 0.00 O ATOM 51 OE2 GLU A 4 -3.951 -11.552 2.239 1.00 0.00 O ATOM 0 H GLU A 4 -8.216 -8.321 1.541 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.928 -7.570 3.063 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.420 -9.794 1.902 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.045 -9.003 0.385 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.899 -9.546 0.718 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.861 -8.371 2.017 1.00 0.00 H new ATOM 58 N GLU A 5 -6.408 -6.128 0.158 1.00 0.00 N ATOM 59 CA GLU A 5 -5.960 -5.041 -0.705 1.00 0.00 C ATOM 60 C GLU A 5 -6.035 -3.702 0.021 1.00 0.00 C ATOM 61 O GLU A 5 -5.242 -2.797 -0.241 1.00 0.00 O ATOM 62 CB GLU A 5 -6.807 -4.991 -1.978 1.00 0.00 C ATOM 63 CG GLU A 5 -6.648 -6.217 -2.863 1.00 0.00 C ATOM 64 CD GLU A 5 -7.252 -6.023 -4.240 1.00 0.00 C ATOM 65 OE1 GLU A 5 -6.544 -5.509 -5.131 1.00 0.00 O ATOM 66 OE2 GLU A 5 -8.432 -6.386 -4.428 1.00 0.00 O ATOM 0 H GLU A 5 -7.287 -6.560 -0.128 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.921 -5.230 -0.974 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.856 -4.886 -1.702 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.537 -4.103 -2.550 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.589 -6.452 -2.965 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.120 -7.073 -2.380 1.00 0.00 H new ATOM 73 N ARG A 6 -6.992 -3.582 0.934 1.00 0.00 N ATOM 74 CA ARG A 6 -7.171 -2.352 1.698 1.00 0.00 C ATOM 75 C ARG A 6 -6.001 -2.128 2.652 1.00 0.00 C ATOM 76 O ARG A 6 -5.529 -1.004 2.818 1.00 0.00 O ATOM 77 CB ARG A 6 -8.481 -2.402 2.485 1.00 0.00 C ATOM 78 CG ARG A 6 -9.038 -1.031 2.828 1.00 0.00 C ATOM 79 CD ARG A 6 -10.181 -1.124 3.826 1.00 0.00 C ATOM 80 NE ARG A 6 -9.699 -1.235 5.202 1.00 0.00 N ATOM 81 CZ ARG A 6 -9.471 -2.391 5.823 1.00 0.00 C ATOM 82 NH1 ARG A 6 -9.674 -3.545 5.199 1.00 0.00 N ATOM 83 NH2 ARG A 6 -9.035 -2.393 7.076 1.00 0.00 N ATOM 0 H ARG A 6 -7.656 -4.321 1.164 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.208 -1.520 0.995 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.223 -2.951 1.905 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.320 -2.960 3.407 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.244 -0.408 3.240 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.387 -0.542 1.919 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.815 -0.242 3.734 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.801 -1.989 3.588 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.526 -0.373 5.719 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.008 -3.552 4.235 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.496 -4.425 5.683 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.875 -1.510 7.562 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.860 -3.277 7.554 1.00 0.00 H new ATOM 97 N ALA A 7 -5.540 -3.207 3.277 1.00 0.00 N ATOM 98 CA ALA A 7 -4.427 -3.129 4.215 1.00 0.00 C ATOM 99 C ALA A 7 -3.143 -2.698 3.514 1.00 0.00 C ATOM 100 O ALA A 7 -2.319 -1.988 4.088 1.00 0.00 O ATOM 101 CB ALA A 7 -4.229 -4.469 4.908 1.00 0.00 C ATOM 0 H ALA A 7 -5.920 -4.145 3.151 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.668 -2.375 4.964 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.395 -4.398 5.606 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.136 -4.735 5.452 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.015 -5.236 4.163 1.00 0.00 H new ATOM 107 N ALA A 8 -2.981 -3.134 2.269 1.00 0.00 N ATOM 108 CA ALA A 8 -1.796 -2.792 1.490 1.00 0.00 C ATOM 109 C ALA A 8 -1.873 -1.363 0.966 1.00 0.00 C ATOM 110 O ALA A 8 -0.852 -0.698 0.792 1.00 0.00 O ATOM 111 CB ALA A 8 -1.625 -3.770 0.335 1.00 0.00 C ATOM 0 H ALA A 8 -3.654 -3.724 1.779 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.929 -2.863 2.146 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.737 -3.504 -0.239 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.514 -4.781 0.728 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.501 -3.726 -0.312 1.00 0.00 H new ATOM 117 N ARG A 9 -3.091 -0.894 0.716 1.00 0.00 N ATOM 118 CA ARG A 9 -3.302 0.458 0.212 1.00 0.00 C ATOM 119 C ARG A 9 -2.781 1.496 1.200 1.00 0.00 C ATOM 120 O ARG A 9 -2.329 2.571 0.806 1.00 0.00 O ATOM 121 CB ARG A 9 -4.789 0.696 -0.058 1.00 0.00 C ATOM 122 CG ARG A 9 -5.053 1.632 -1.228 1.00 0.00 C ATOM 123 CD ARG A 9 -5.715 2.923 -0.773 1.00 0.00 C ATOM 124 NE ARG A 9 -6.929 2.672 0.000 1.00 0.00 N ATOM 125 CZ ARG A 9 -7.670 3.633 0.549 1.00 0.00 C ATOM 126 NH1 ARG A 9 -7.325 4.906 0.412 1.00 0.00 N ATOM 127 NH2 ARG A 9 -8.759 3.317 1.236 1.00 0.00 N ATOM 0 H ARG A 9 -3.947 -1.431 0.854 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.748 0.562 -0.721 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.272 -0.261 -0.253 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.251 1.109 0.839 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.113 1.862 -1.730 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.691 1.133 -1.958 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.013 3.497 -0.169 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.959 3.532 -1.644 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.226 1.705 0.127 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.488 5.154 -0.116 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.896 5.638 0.835 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.028 2.339 1.344 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.327 4.052 1.657 1.00 0.00 H new ATOM 141 N LEU A 10 -2.849 1.168 2.486 1.00 0.00 N ATOM 142 CA LEU A 10 -2.385 2.072 3.532 1.00 0.00 C ATOM 143 C LEU A 10 -0.992 1.681 4.024 1.00 0.00 C ATOM 144 O LEU A 10 -0.281 2.497 4.609 1.00 0.00 O ATOM 145 CB LEU A 10 -3.368 2.075 4.705 1.00 0.00 C ATOM 146 CG LEU A 10 -3.523 0.733 5.423 1.00 0.00 C ATOM 147 CD1 LEU A 10 -2.536 0.628 6.575 1.00 0.00 C ATOM 148 CD2 LEU A 10 -4.949 0.558 5.922 1.00 0.00 C ATOM 0 H LEU A 10 -3.221 0.282 2.829 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.329 3.074 3.106 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.043 2.822 5.429 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.346 2.389 4.339 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.307 -0.065 4.713 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.660 -0.333 7.074 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.519 0.708 6.191 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.720 1.433 7.286 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.041 -0.402 6.430 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.192 1.362 6.617 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.637 0.589 5.077 1.00 0.00 H new ATOM 160 N ALA A 11 -0.609 0.430 3.784 1.00 0.00 N ATOM 161 CA ALA A 11 0.697 -0.064 4.205 1.00 0.00 C ATOM 162 C ALA A 11 1.822 0.792 3.633 1.00 0.00 C ATOM 163 O ALA A 11 2.887 0.919 4.237 1.00 0.00 O ATOM 164 CB ALA A 11 0.872 -1.515 3.786 1.00 0.00 C ATOM 0 H ALA A 11 -1.185 -0.259 3.300 1.00 0.00 H new ATOM 0 HA ALA A 11 0.746 -0.001 5.292 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.851 -1.871 4.107 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.095 -2.124 4.249 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.795 -1.592 2.701 1.00 0.00 H new ATOM 170 N LYS A 12 1.578 1.378 2.466 1.00 0.00 N ATOM 171 CA LYS A 12 2.572 2.222 1.812 1.00 0.00 C ATOM 172 C LYS A 12 2.296 3.699 2.081 1.00 0.00 C ATOM 173 O LYS A 12 3.212 4.521 2.081 1.00 0.00 O ATOM 174 CB LYS A 12 2.584 1.960 0.305 1.00 0.00 C ATOM 175 CG LYS A 12 1.226 2.145 -0.356 1.00 0.00 C ATOM 176 CD LYS A 12 0.723 0.849 -0.973 1.00 0.00 C ATOM 177 CE LYS A 12 1.052 0.774 -2.456 1.00 0.00 C ATOM 178 NZ LYS A 12 0.278 -0.296 -3.142 1.00 0.00 N ATOM 0 H LYS A 12 0.701 1.284 1.953 1.00 0.00 H new ATOM 0 HA LYS A 12 3.550 1.973 2.225 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.303 2.631 -0.166 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.931 0.943 0.124 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.507 2.501 0.382 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.297 2.912 -1.127 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.172 0.001 -0.456 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.355 0.773 -0.834 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.838 1.735 -2.925 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.119 0.589 -2.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.531 -0.315 -4.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.501 -1.216 -2.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.740 -0.106 -3.043 1.00 0.00 H new ATOM 192 N MET A 13 1.028 4.030 2.307 1.00 0.00 N ATOM 193 CA MET A 13 0.632 5.408 2.575 1.00 0.00 C ATOM 194 C MET A 13 1.368 5.961 3.793 1.00 0.00 C ATOM 195 O MET A 13 1.633 7.160 3.878 1.00 0.00 O ATOM 196 CB MET A 13 -0.878 5.493 2.796 1.00 0.00 C ATOM 197 CG MET A 13 -1.396 6.916 2.930 1.00 0.00 C ATOM 198 SD MET A 13 -1.611 7.729 1.335 1.00 0.00 S ATOM 199 CE MET A 13 -2.810 8.991 1.758 1.00 0.00 C ATOM 0 H MET A 13 0.257 3.362 2.310 1.00 0.00 H new ATOM 0 HA MET A 13 0.900 6.011 1.707 1.00 0.00 H new ATOM 0 HB2 MET A 13 -1.386 5.008 1.963 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.137 4.935 3.696 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.349 6.903 3.459 1.00 0.00 H new ATOM 0 HG3 MET A 13 -0.702 7.496 3.538 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.046 9.580 0.872 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.718 8.519 2.133 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.396 9.643 2.527 1.00 0.00 H new ATOM 209 N SER A 14 1.694 5.079 4.733 1.00 0.00 N ATOM 210 CA SER A 14 2.398 5.481 5.946 1.00 0.00 C ATOM 211 C SER A 14 3.830 4.957 5.943 1.00 0.00 C ATOM 212 O SER A 14 4.122 3.915 6.530 1.00 0.00 O ATOM 213 CB SER A 14 1.657 4.969 7.183 1.00 0.00 C ATOM 214 OG SER A 14 0.796 5.964 7.710 1.00 0.00 O ATOM 0 H SER A 14 1.482 4.083 4.678 1.00 0.00 H new ATOM 0 HA SER A 14 2.430 6.570 5.975 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.078 4.083 6.923 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.377 4.667 7.943 1.00 0.00 H new ATOM 0 HG SER A 14 0.333 5.612 8.499 1.00 0.00 H new ATOM 220 N ALA A 15 4.721 5.687 5.279 1.00 0.00 N ATOM 221 CA ALA A 15 6.124 5.297 5.201 1.00 0.00 C ATOM 222 C ALA A 15 6.277 3.916 4.573 1.00 0.00 C ATOM 223 O ALA A 15 5.313 3.156 4.477 1.00 0.00 O ATOM 224 CB ALA A 15 6.755 5.322 6.584 1.00 0.00 C ATOM 0 H ALA A 15 4.496 6.552 4.787 1.00 0.00 H new ATOM 0 HA ALA A 15 6.640 6.015 4.564 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.802 5.029 6.511 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.688 6.329 6.996 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.228 4.626 7.237 1.00 0.00 H new ATOM 230 N TYR A 16 7.495 3.597 4.145 1.00 0.00 N ATOM 231 CA TYR A 16 7.774 2.308 3.525 1.00 0.00 C ATOM 232 C TYR A 16 8.386 1.343 4.531 1.00 0.00 C ATOM 233 O TYR A 16 7.771 0.344 4.905 1.00 0.00 O ATOM 234 CB TYR A 16 8.714 2.486 2.331 1.00 0.00 C ATOM 235 CG TYR A 16 8.421 1.544 1.184 1.00 0.00 C ATOM 236 CD1 TYR A 16 8.795 0.207 1.246 1.00 0.00 C ATOM 237 CD2 TYR A 16 7.772 1.993 0.042 1.00 0.00 C ATOM 238 CE1 TYR A 16 8.529 -0.656 0.200 1.00 0.00 C ATOM 239 CE2 TYR A 16 7.502 1.135 -1.009 1.00 0.00 C ATOM 240 CZ TYR A 16 7.884 -0.188 -0.924 1.00 0.00 C ATOM 241 OH TYR A 16 7.617 -1.044 -1.967 1.00 0.00 O ATOM 0 H TYR A 16 8.304 4.214 4.217 1.00 0.00 H new ATOM 0 HA TYR A 16 6.831 1.888 3.175 1.00 0.00 H new ATOM 0 HB2 TYR A 16 8.643 3.513 1.974 1.00 0.00 H new ATOM 0 HB3 TYR A 16 9.741 2.334 2.662 1.00 0.00 H new ATOM 0 HD1 TYR A 16 9.301 -0.163 2.125 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.473 3.029 -0.027 1.00 0.00 H new ATOM 0 HE1 TYR A 16 8.825 -1.693 0.263 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.995 1.499 -1.891 1.00 0.00 H new ATOM 0 HH TYR A 16 7.157 -0.556 -2.681 1.00 0.00 H new ATOM 251 N ALA A 17 9.603 1.647 4.964 1.00 0.00 N ATOM 252 CA ALA A 17 10.306 0.808 5.926 1.00 0.00 C ATOM 253 C ALA A 17 11.143 1.651 6.883 1.00 0.00 C ATOM 254 O ALA A 17 12.202 1.221 7.340 1.00 0.00 O ATOM 255 CB ALA A 17 11.184 -0.201 5.204 1.00 0.00 C ATOM 0 H ALA A 17 10.125 2.470 4.663 1.00 0.00 H new ATOM 0 HA ALA A 17 9.561 0.271 6.513 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.703 -0.821 5.935 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.564 -0.833 4.567 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.915 0.326 4.591 1.00 0.00 H new ATOM 261 N ALA A 18 10.662 2.853 7.183 1.00 0.00 N ATOM 262 CA ALA A 18 11.367 3.754 8.085 1.00 0.00 C ATOM 263 C ALA A 18 10.432 4.823 8.639 1.00 0.00 C ATOM 264 O ALA A 18 10.368 5.937 8.118 1.00 0.00 O ATOM 265 CB ALA A 18 12.545 4.400 7.370 1.00 0.00 C ATOM 0 H ALA A 18 9.787 3.225 6.814 1.00 0.00 H new ATOM 0 HA ALA A 18 11.741 3.167 8.924 1.00 0.00 H new ATOM 0 HB1 ALA A 18 13.063 5.071 8.055 1.00 0.00 H new ATOM 0 HB2 ALA A 18 13.233 3.626 7.030 1.00 0.00 H new ATOM 0 HB3 ALA A 18 12.184 4.966 6.512 1.00 0.00 H new ATOM 271 N GLN A 19 9.708 4.478 9.699 1.00 0.00 N ATOM 272 CA GLN A 19 8.776 5.409 10.325 1.00 0.00 C ATOM 273 C GLN A 19 9.522 6.559 10.997 1.00 0.00 C ATOM 274 O GLN A 19 8.973 7.645 11.176 1.00 0.00 O ATOM 275 CB GLN A 19 7.908 4.681 11.352 1.00 0.00 C ATOM 276 CG GLN A 19 8.704 3.822 12.322 1.00 0.00 C ATOM 277 CD GLN A 19 8.608 2.343 12.004 1.00 0.00 C ATOM 278 OE1 GLN A 19 8.600 1.945 10.839 1.00 0.00 O ATOM 279 NE2 GLN A 19 8.534 1.519 13.043 1.00 0.00 N ATOM 0 H GLN A 19 9.749 3.560 10.142 1.00 0.00 H new ATOM 0 HA GLN A 19 8.136 5.822 9.545 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.335 5.416 11.917 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.190 4.051 10.827 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.750 4.128 12.298 1.00 0.00 H new ATOM 0 HG3 GLN A 19 8.344 3.996 13.336 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.544 1.893 13.992 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.467 0.512 12.892 1.00 0.00 H new ATOM 288 N ARG A 20 10.775 6.311 11.371 1.00 0.00 N ATOM 289 CA ARG A 20 11.594 7.325 12.026 1.00 0.00 C ATOM 290 C ARG A 20 11.036 7.668 13.403 1.00 0.00 C ATOM 291 O ARG A 20 10.073 8.425 13.523 1.00 0.00 O ATOM 292 CB ARG A 20 11.672 8.589 11.164 1.00 0.00 C ATOM 293 CG ARG A 20 12.695 9.599 11.657 1.00 0.00 C ATOM 294 CD ARG A 20 14.099 9.014 11.662 1.00 0.00 C ATOM 295 NE ARG A 20 15.092 9.971 11.177 1.00 0.00 N ATOM 296 CZ ARG A 20 16.399 9.858 11.398 1.00 0.00 C ATOM 297 NH1 ARG A 20 16.876 8.834 12.095 1.00 0.00 N ATOM 298 NH2 ARG A 20 17.233 10.772 10.921 1.00 0.00 N ATOM 0 H ARG A 20 11.244 5.416 11.231 1.00 0.00 H new ATOM 0 HA ARG A 20 12.598 6.919 12.150 1.00 0.00 H new ATOM 0 HB2 ARG A 20 11.917 8.306 10.140 1.00 0.00 H new ATOM 0 HB3 ARG A 20 10.690 9.062 11.138 1.00 0.00 H new ATOM 0 HG2 ARG A 20 12.671 10.483 11.020 1.00 0.00 H new ATOM 0 HG3 ARG A 20 12.431 9.924 12.664 1.00 0.00 H new ATOM 0 HD2 ARG A 20 14.359 8.703 12.674 1.00 0.00 H new ATOM 0 HD3 ARG A 20 14.122 8.120 11.038 1.00 0.00 H new ATOM 0 HE ARG A 20 14.764 10.772 10.638 1.00 0.00 H new ATOM 0 HH11 ARG A 20 16.239 8.128 12.465 1.00 0.00 H new ATOM 0 HH12 ARG A 20 17.879 8.753 12.261 1.00 0.00 H new ATOM 0 HH21 ARG A 20 16.872 11.561 10.385 1.00 0.00 H new ATOM 0 HH22 ARG A 20 18.235 10.686 11.090 1.00 0.00 H new ATOM 312 N LEU A 21 11.647 7.104 14.441 1.00 0.00 N ATOM 313 CA LEU A 21 11.211 7.346 15.810 1.00 0.00 C ATOM 314 C LEU A 21 9.776 6.871 16.015 1.00 0.00 C ATOM 315 O LEU A 21 9.063 6.587 15.053 1.00 0.00 O ATOM 316 CB LEU A 21 11.327 8.836 16.150 1.00 0.00 C ATOM 317 CG LEU A 21 12.461 9.193 17.112 1.00 0.00 C ATOM 318 CD1 LEU A 21 12.835 10.661 16.976 1.00 0.00 C ATOM 319 CD2 LEU A 21 12.062 8.873 18.545 1.00 0.00 C ATOM 0 H LEU A 21 12.446 6.476 14.358 1.00 0.00 H new ATOM 0 HA LEU A 21 11.859 6.779 16.478 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.466 9.395 15.224 1.00 0.00 H new ATOM 0 HB3 LEU A 21 10.384 9.169 16.584 1.00 0.00 H new ATOM 0 HG LEU A 21 13.334 8.593 16.855 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.643 10.896 17.668 1.00 0.00 H new ATOM 0 HD12 LEU A 21 13.162 10.860 15.955 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.968 11.280 17.207 1.00 0.00 H new ATOM 0 HD21 LEU A 21 12.880 9.133 19.217 1.00 0.00 H new ATOM 0 HD22 LEU A 21 11.176 9.448 18.813 1.00 0.00 H new ATOM 0 HD23 LEU A 21 11.844 7.809 18.633 1.00 0.00 H new ATOM 331 N ALA A 22 9.359 6.785 17.274 1.00 0.00 N ATOM 332 CA ALA A 22 8.010 6.342 17.602 1.00 0.00 C ATOM 333 C ALA A 22 7.765 4.921 17.107 1.00 0.00 C ATOM 334 O ALA A 22 8.642 4.304 16.503 1.00 0.00 O ATOM 335 CB ALA A 22 6.983 7.295 17.010 1.00 0.00 C ATOM 0 H ALA A 22 9.936 7.016 18.083 1.00 0.00 H new ATOM 0 HA ALA A 22 7.906 6.344 18.687 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.980 6.952 17.263 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.138 8.295 17.416 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.095 7.323 15.926 1.00 0.00 H new ATOM 341 N ASN A 23 6.568 4.406 17.366 1.00 0.00 N ATOM 342 CA ASN A 23 6.210 3.057 16.945 1.00 0.00 C ATOM 343 C ASN A 23 5.461 3.082 15.615 1.00 0.00 C ATOM 344 O ASN A 23 5.846 2.315 14.707 1.00 0.00 O ATOM 345 CB ASN A 23 5.354 2.375 18.016 1.00 0.00 C ATOM 346 CG ASN A 23 5.894 1.013 18.406 1.00 0.00 C ATOM 347 OD1 ASN A 23 5.175 0.014 18.373 1.00 0.00 O ATOM 348 ND2 ASN A 23 7.168 0.966 18.778 1.00 0.00 N ATOM 349 OXT ASN A 23 4.499 3.867 15.493 1.00 0.00 O ATOM 0 H ASN A 23 5.830 4.902 17.865 1.00 0.00 H new ATOM 0 HA ASN A 23 7.130 2.489 16.811 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.308 3.011 18.900 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.334 2.267 17.647 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.587 0.077 19.051 1.00 0.00 H new ATOM 0 HD22 ASN A 23 7.727 1.819 18.791 1.00 0.00 H new TER 356 ASN A 23