USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 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 Set 1.1: A 25 HIS : no HE2:sc= -1.93! C(o=-1.8!,f=-3.2!) USER MOD Set 1.2: A 26 TYR OH : rot 81:sc= 0.0924 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -126:sc= 0.53 (180deg=-0.302) USER MOD Single : A 5 MET CE :methyl 164:sc=-0.00933 (180deg=-0.097) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc=0.000276 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 167:sc= 0.258 (180deg=0.0135) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.849 -14.825 5.283 1.00 0.00 N ATOM 2 CA MET A 1 -10.374 -14.585 5.177 1.00 0.00 C ATOM 3 C MET A 1 -9.961 -14.447 3.700 1.00 0.00 C ATOM 4 O MET A 1 -9.288 -15.300 3.143 1.00 0.00 O ATOM 5 CB MET A 1 -9.681 -15.780 5.866 1.00 0.00 C ATOM 6 CG MET A 1 -10.104 -17.120 5.241 1.00 0.00 C ATOM 7 SD MET A 1 -11.340 -17.921 6.294 1.00 0.00 S ATOM 8 CE MET A 1 -11.489 -19.453 5.342 1.00 0.00 C ATOM 0 H1 MET A 1 -12.271 -14.119 5.920 1.00 0.00 H new ATOM 0 H2 MET A 1 -12.282 -14.744 4.341 1.00 0.00 H new ATOM 0 H3 MET A 1 -12.019 -15.779 5.662 1.00 0.00 H new ATOM 0 HA MET A 1 -10.080 -13.655 5.664 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.600 -15.668 5.789 1.00 0.00 H new ATOM 0 HB3 MET A 1 -9.926 -15.780 6.928 1.00 0.00 H new ATOM 0 HG2 MET A 1 -10.513 -16.954 4.244 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.236 -17.769 5.125 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.215 -20.110 5.821 1.00 0.00 H new ATOM 0 HE2 MET A 1 -11.821 -19.222 4.330 1.00 0.00 H new ATOM 0 HE3 MET A 1 -10.521 -19.952 5.301 1.00 0.00 H new ATOM 20 N ASP A 2 -10.368 -13.372 3.065 1.00 0.00 N ATOM 21 CA ASP A 2 -10.018 -13.155 1.624 1.00 0.00 C ATOM 22 C ASP A 2 -8.576 -12.647 1.488 1.00 0.00 C ATOM 23 O ASP A 2 -8.162 -11.740 2.188 1.00 0.00 O ATOM 24 CB ASP A 2 -11.021 -12.117 1.103 1.00 0.00 C ATOM 25 CG ASP A 2 -12.091 -12.827 0.271 1.00 0.00 C ATOM 26 OD1 ASP A 2 -11.848 -13.044 -0.904 1.00 0.00 O ATOM 27 OD2 ASP A 2 -13.131 -13.144 0.825 1.00 0.00 O ATOM 0 H ASP A 2 -10.930 -12.632 3.486 1.00 0.00 H new ATOM 0 HA ASP A 2 -10.074 -14.081 1.051 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.483 -11.589 1.937 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.508 -11.370 0.497 1.00 0.00 H new ATOM 32 N ARG A 3 -7.822 -13.235 0.588 1.00 0.00 N ATOM 33 CA ARG A 3 -6.396 -12.814 0.375 1.00 0.00 C ATOM 34 C ARG A 3 -6.209 -12.097 -0.976 1.00 0.00 C ATOM 35 O ARG A 3 -5.146 -11.561 -1.239 1.00 0.00 O ATOM 36 CB ARG A 3 -5.586 -14.116 0.399 1.00 0.00 C ATOM 37 CG ARG A 3 -5.496 -14.652 1.832 1.00 0.00 C ATOM 38 CD ARG A 3 -4.523 -15.836 1.889 1.00 0.00 C ATOM 39 NE ARG A 3 -5.244 -16.985 1.260 1.00 0.00 N ATOM 40 CZ ARG A 3 -4.568 -17.958 0.705 1.00 0.00 C ATOM 41 NH1 ARG A 3 -4.169 -17.844 -0.536 1.00 0.00 N ATOM 42 NH2 ARG A 3 -4.296 -19.035 1.396 1.00 0.00 N ATOM 0 H ARG A 3 -8.136 -13.996 -0.014 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.077 -12.107 1.141 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.056 -14.858 -0.247 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -4.585 -13.939 0.005 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.160 -13.862 2.504 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.482 -14.964 2.175 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -3.601 -15.611 1.352 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.245 -16.065 2.918 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.264 -17.010 1.264 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -4.385 -17.000 -1.066 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -3.642 -18.600 -0.974 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -4.611 -19.113 2.363 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -3.769 -19.796 0.968 1.00 0.00 H new ATOM 56 N GLU A 4 -7.213 -12.079 -1.827 1.00 0.00 N ATOM 57 CA GLU A 4 -7.081 -11.398 -3.154 1.00 0.00 C ATOM 58 C GLU A 4 -7.371 -9.899 -3.001 1.00 0.00 C ATOM 59 O GLU A 4 -6.602 -9.072 -3.451 1.00 0.00 O ATOM 60 CB GLU A 4 -8.106 -12.079 -4.074 1.00 0.00 C ATOM 61 CG GLU A 4 -7.874 -13.597 -4.079 1.00 0.00 C ATOM 62 CD GLU A 4 -8.787 -14.269 -5.106 1.00 0.00 C ATOM 63 OE1 GLU A 4 -9.971 -14.389 -4.835 1.00 0.00 O ATOM 64 OE2 GLU A 4 -8.284 -14.656 -6.146 1.00 0.00 O ATOM 0 H GLU A 4 -8.121 -12.510 -1.655 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.075 -11.482 -3.566 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.117 -11.858 -3.733 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.017 -11.685 -5.086 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.831 -13.812 -4.313 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.068 -14.005 -3.087 1.00 0.00 H new ATOM 71 N MET A 5 -8.468 -9.552 -2.365 1.00 0.00 N ATOM 72 CA MET A 5 -8.817 -8.105 -2.169 1.00 0.00 C ATOM 73 C MET A 5 -7.916 -7.488 -1.086 1.00 0.00 C ATOM 74 O MET A 5 -7.463 -6.365 -1.225 1.00 0.00 O ATOM 75 CB MET A 5 -10.285 -8.078 -1.724 1.00 0.00 C ATOM 76 CG MET A 5 -11.205 -8.339 -2.922 1.00 0.00 C ATOM 77 SD MET A 5 -11.769 -10.060 -2.894 1.00 0.00 S ATOM 78 CE MET A 5 -13.025 -9.886 -1.601 1.00 0.00 C ATOM 0 H MET A 5 -9.139 -10.212 -1.972 1.00 0.00 H new ATOM 0 HA MET A 5 -8.670 -7.529 -3.082 1.00 0.00 H new ATOM 0 HB2 MET A 5 -10.454 -8.832 -0.955 1.00 0.00 H new ATOM 0 HB3 MET A 5 -10.520 -7.111 -1.279 1.00 0.00 H new ATOM 0 HG2 MET A 5 -12.061 -7.665 -2.889 1.00 0.00 H new ATOM 0 HG3 MET A 5 -10.674 -8.135 -3.852 1.00 0.00 H new ATOM 0 HE1 MET A 5 -13.688 -10.751 -1.619 1.00 0.00 H new ATOM 0 HE2 MET A 5 -12.539 -9.822 -0.628 1.00 0.00 H new ATOM 0 HE3 MET A 5 -13.605 -8.980 -1.777 1.00 0.00 H new ATOM 88 N ALA A 6 -7.662 -8.220 -0.016 1.00 0.00 N ATOM 89 CA ALA A 6 -6.794 -7.727 1.109 1.00 0.00 C ATOM 90 C ALA A 6 -7.242 -6.343 1.618 1.00 0.00 C ATOM 91 O ALA A 6 -6.418 -5.504 1.939 1.00 0.00 O ATOM 92 CB ALA A 6 -5.374 -7.678 0.531 1.00 0.00 C ATOM 0 H ALA A 6 -8.031 -9.161 0.124 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.857 -8.384 1.976 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.682 -7.326 1.296 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -5.079 -8.676 0.206 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.351 -6.997 -0.320 1.00 0.00 H new ATOM 98 N ALA A 7 -8.543 -6.111 1.695 1.00 0.00 N ATOM 99 CA ALA A 7 -9.098 -4.801 2.178 1.00 0.00 C ATOM 100 C ALA A 7 -8.495 -3.617 1.404 1.00 0.00 C ATOM 101 O ALA A 7 -7.548 -2.989 1.838 1.00 0.00 O ATOM 102 CB ALA A 7 -8.765 -4.732 3.672 1.00 0.00 C ATOM 0 H ALA A 7 -9.255 -6.794 1.436 1.00 0.00 H new ATOM 0 HA ALA A 7 -10.174 -4.738 2.013 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.144 -3.798 4.086 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.230 -5.572 4.188 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.684 -4.777 3.806 1.00 0.00 H new ATOM 108 N SER A 8 -9.052 -3.315 0.256 1.00 0.00 N ATOM 109 CA SER A 8 -8.542 -2.175 -0.583 1.00 0.00 C ATOM 110 C SER A 8 -8.599 -0.845 0.187 1.00 0.00 C ATOM 111 O SER A 8 -7.751 0.010 0.002 1.00 0.00 O ATOM 112 CB SER A 8 -9.456 -2.107 -1.812 1.00 0.00 C ATOM 113 OG SER A 8 -9.476 -3.370 -2.469 1.00 0.00 O ATOM 0 H SER A 8 -9.847 -3.813 -0.143 1.00 0.00 H new ATOM 0 HA SER A 8 -7.500 -2.337 -0.858 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.466 -1.828 -1.511 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.103 -1.336 -2.497 1.00 0.00 H new ATOM 0 HG SER A 8 -10.063 -3.322 -3.253 1.00 0.00 H new ATOM 119 N ALA A 9 -9.581 -0.666 1.042 1.00 0.00 N ATOM 120 CA ALA A 9 -9.689 0.608 1.822 1.00 0.00 C ATOM 121 C ALA A 9 -9.023 0.443 3.198 1.00 0.00 C ATOM 122 O ALA A 9 -9.653 0.608 4.229 1.00 0.00 O ATOM 123 CB ALA A 9 -11.193 0.879 1.950 1.00 0.00 C ATOM 0 H ALA A 9 -10.313 -1.350 1.232 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.182 1.441 1.334 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.350 1.800 2.512 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -11.630 0.981 0.957 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.669 0.049 2.473 1.00 0.00 H new ATOM 129 N GLY A 10 -7.750 0.120 3.215 1.00 0.00 N ATOM 130 CA GLY A 10 -7.021 -0.058 4.512 1.00 0.00 C ATOM 131 C GLY A 10 -5.883 -1.068 4.342 1.00 0.00 C ATOM 132 O GLY A 10 -4.720 -0.707 4.368 1.00 0.00 O ATOM 0 H GLY A 10 -7.182 -0.029 2.381 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.621 0.899 4.848 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.711 -0.403 5.282 1.00 0.00 H new ATOM 136 N GLY A 11 -6.219 -2.327 4.169 1.00 0.00 N ATOM 137 CA GLY A 11 -5.189 -3.403 3.992 1.00 0.00 C ATOM 138 C GLY A 11 -4.223 -3.053 2.851 1.00 0.00 C ATOM 139 O GLY A 11 -3.029 -3.255 2.981 1.00 0.00 O ATOM 0 H GLY A 11 -7.183 -2.660 4.143 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.631 -3.534 4.919 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.681 -4.352 3.779 1.00 0.00 H new ATOM 143 N ALA A 12 -4.724 -2.532 1.750 1.00 0.00 N ATOM 144 CA ALA A 12 -3.831 -2.161 0.599 1.00 0.00 C ATOM 145 C ALA A 12 -2.777 -1.136 1.054 1.00 0.00 C ATOM 146 O ALA A 12 -1.607 -1.262 0.734 1.00 0.00 O ATOM 147 CB ALA A 12 -4.750 -1.553 -0.464 1.00 0.00 C ATOM 0 H ALA A 12 -5.716 -2.348 1.599 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.292 -3.025 0.211 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.159 -1.261 -1.332 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.496 -2.289 -0.764 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.250 -0.676 -0.054 1.00 0.00 H new ATOM 153 N VAL A 13 -3.189 -0.135 1.804 1.00 0.00 N ATOM 154 CA VAL A 13 -2.226 0.905 2.302 1.00 0.00 C ATOM 155 C VAL A 13 -1.171 0.226 3.195 1.00 0.00 C ATOM 156 O VAL A 13 0.001 0.552 3.132 1.00 0.00 O ATOM 157 CB VAL A 13 -3.072 1.920 3.094 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.169 2.974 3.747 1.00 0.00 C ATOM 159 CG2 VAL A 13 -4.047 2.632 2.149 1.00 0.00 C ATOM 0 H VAL A 13 -4.157 0.006 2.094 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.692 1.407 1.495 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.621 1.381 3.866 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.782 3.684 4.303 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.472 2.485 4.428 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.611 3.503 2.975 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.643 3.349 2.714 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.486 3.156 1.375 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.706 1.898 1.685 1.00 0.00 H new ATOM 169 N PHE A 14 -1.584 -0.722 4.011 1.00 0.00 N ATOM 170 CA PHE A 14 -0.622 -1.447 4.905 1.00 0.00 C ATOM 171 C PHE A 14 0.372 -2.249 4.046 1.00 0.00 C ATOM 172 O PHE A 14 1.560 -2.252 4.314 1.00 0.00 O ATOM 173 CB PHE A 14 -1.493 -2.372 5.772 1.00 0.00 C ATOM 174 CG PHE A 14 -0.633 -3.371 6.516 1.00 0.00 C ATOM 175 CD1 PHE A 14 0.178 -2.950 7.578 1.00 0.00 C ATOM 176 CD2 PHE A 14 -0.648 -4.721 6.142 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.971 -3.877 8.263 1.00 0.00 C ATOM 178 CE2 PHE A 14 0.146 -5.648 6.828 1.00 0.00 C ATOM 179 CZ PHE A 14 0.956 -5.225 7.887 1.00 0.00 C ATOM 0 H PHE A 14 -2.554 -1.025 4.095 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.031 -0.774 5.526 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.068 -1.778 6.483 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.211 -2.899 5.143 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.191 -1.910 7.868 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.273 -5.047 5.324 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.595 -3.552 9.082 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.133 -6.689 6.540 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.570 -5.939 8.415 1.00 0.00 H new ATOM 189 N VAL A 15 -0.110 -2.917 3.017 1.00 0.00 N ATOM 190 CA VAL A 15 0.791 -3.720 2.121 1.00 0.00 C ATOM 191 C VAL A 15 1.851 -2.796 1.491 1.00 0.00 C ATOM 192 O VAL A 15 3.014 -3.150 1.409 1.00 0.00 O ATOM 193 CB VAL A 15 -0.127 -4.337 1.048 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.704 -5.068 -0.014 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.086 -5.343 1.698 1.00 0.00 C ATOM 0 H VAL A 15 -1.097 -2.939 2.759 1.00 0.00 H new ATOM 0 HA VAL A 15 1.329 -4.499 2.661 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.691 -3.532 0.577 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.040 -5.498 -0.764 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.384 -4.363 -0.493 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.280 -5.864 0.459 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.732 -5.776 0.934 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.512 -6.135 2.178 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.696 -4.834 2.444 1.00 0.00 H new ATOM 205 N GLY A 16 1.452 -1.618 1.058 1.00 0.00 N ATOM 206 CA GLY A 16 2.417 -0.654 0.438 1.00 0.00 C ATOM 207 C GLY A 16 3.467 -0.227 1.473 1.00 0.00 C ATOM 208 O GLY A 16 4.634 -0.095 1.151 1.00 0.00 O ATOM 0 H GLY A 16 0.490 -1.283 1.110 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.906 -1.116 -0.419 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.883 0.221 0.067 1.00 0.00 H new ATOM 212 N LEU A 17 3.054 -0.021 2.707 1.00 0.00 N ATOM 213 CA LEU A 17 4.013 0.390 3.787 1.00 0.00 C ATOM 214 C LEU A 17 5.033 -0.733 4.039 1.00 0.00 C ATOM 215 O LEU A 17 6.218 -0.477 4.155 1.00 0.00 O ATOM 216 CB LEU A 17 3.146 0.635 5.030 1.00 0.00 C ATOM 217 CG LEU A 17 3.975 1.322 6.123 1.00 0.00 C ATOM 218 CD1 LEU A 17 3.210 2.529 6.673 1.00 0.00 C ATOM 219 CD2 LEU A 17 4.239 0.331 7.261 1.00 0.00 C ATOM 0 H LEU A 17 2.086 -0.121 3.013 1.00 0.00 H new ATOM 0 HA LEU A 17 4.582 1.280 3.519 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.289 1.255 4.769 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.753 -0.311 5.401 1.00 0.00 H new ATOM 0 HG LEU A 17 4.921 1.656 5.698 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.803 3.013 7.449 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.020 3.237 5.867 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.262 2.197 7.096 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.828 0.818 8.038 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.290 -0.003 7.680 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.787 -0.528 6.875 1.00 0.00 H new ATOM 231 N VAL A 18 4.577 -1.965 4.113 1.00 0.00 N ATOM 232 CA VAL A 18 5.506 -3.124 4.347 1.00 0.00 C ATOM 233 C VAL A 18 6.519 -3.200 3.193 1.00 0.00 C ATOM 234 O VAL A 18 7.689 -3.459 3.411 1.00 0.00 O ATOM 235 CB VAL A 18 4.611 -4.374 4.402 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.471 -5.642 4.461 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.725 -4.313 5.654 1.00 0.00 C ATOM 0 H VAL A 18 3.594 -2.219 4.021 1.00 0.00 H new ATOM 0 HA VAL A 18 6.079 -3.027 5.269 1.00 0.00 H new ATOM 0 HB VAL A 18 3.992 -4.402 3.506 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.824 -6.519 4.500 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.102 -5.695 3.574 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.099 -5.615 5.352 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.090 -5.198 5.694 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.354 -4.277 6.543 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.101 -3.420 5.615 1.00 0.00 H new ATOM 247 N LEU A 19 6.076 -2.960 1.977 1.00 0.00 N ATOM 248 CA LEU A 19 7.011 -2.997 0.809 1.00 0.00 C ATOM 249 C LEU A 19 8.045 -1.874 0.970 1.00 0.00 C ATOM 250 O LEU A 19 9.204 -2.052 0.655 1.00 0.00 O ATOM 251 CB LEU A 19 6.143 -2.775 -0.438 1.00 0.00 C ATOM 252 CG LEU A 19 7.022 -2.751 -1.696 1.00 0.00 C ATOM 253 CD1 LEU A 19 7.531 -4.161 -2.008 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.199 -2.236 -2.879 1.00 0.00 C ATOM 0 H LEU A 19 5.107 -2.740 1.747 1.00 0.00 H new ATOM 0 HA LEU A 19 7.552 -3.940 0.732 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.400 -3.568 -0.519 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.598 -1.836 -0.348 1.00 0.00 H new ATOM 0 HG LEU A 19 7.874 -2.094 -1.524 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.154 -4.133 -2.902 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.119 -4.530 -1.168 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.683 -4.825 -2.177 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.821 -2.218 -3.774 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.346 -2.894 -3.043 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.843 -1.228 -2.664 1.00 0.00 H new ATOM 266 N LEU A 20 7.633 -0.729 1.471 1.00 0.00 N ATOM 267 CA LEU A 20 8.589 0.409 1.670 1.00 0.00 C ATOM 268 C LEU A 20 9.623 0.055 2.759 1.00 0.00 C ATOM 269 O LEU A 20 10.726 0.569 2.754 1.00 0.00 O ATOM 270 CB LEU A 20 7.722 1.596 2.111 1.00 0.00 C ATOM 271 CG LEU A 20 8.371 2.910 1.661 1.00 0.00 C ATOM 272 CD1 LEU A 20 7.790 3.337 0.311 1.00 0.00 C ATOM 273 CD2 LEU A 20 8.091 3.998 2.701 1.00 0.00 C ATOM 0 H LEU A 20 6.672 -0.535 1.751 1.00 0.00 H new ATOM 0 HA LEU A 20 9.150 0.635 0.763 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.724 1.508 1.683 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.605 1.590 3.195 1.00 0.00 H new ATOM 0 HG LEU A 20 9.447 2.765 1.562 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.254 4.271 -0.006 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.988 2.564 -0.431 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.714 3.480 0.407 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.552 4.933 2.382 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.015 4.139 2.799 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.507 3.698 3.663 1.00 0.00 H new ATOM 285 N THR A 21 9.274 -0.816 3.685 1.00 0.00 N ATOM 286 CA THR A 21 10.227 -1.209 4.775 1.00 0.00 C ATOM 287 C THR A 21 11.415 -2.006 4.208 1.00 0.00 C ATOM 288 O THR A 21 12.542 -1.799 4.620 1.00 0.00 O ATOM 289 CB THR A 21 9.418 -2.079 5.757 1.00 0.00 C ATOM 290 OG1 THR A 21 8.184 -1.452 6.103 1.00 0.00 O ATOM 291 CG2 THR A 21 10.233 -2.316 7.031 1.00 0.00 C ATOM 0 H THR A 21 8.363 -1.273 3.730 1.00 0.00 H new ATOM 0 HA THR A 21 10.643 -0.329 5.266 1.00 0.00 H new ATOM 0 HB THR A 21 9.203 -3.029 5.267 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.689 -2.025 6.725 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.657 -2.931 7.722 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.162 -2.826 6.779 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.461 -1.359 7.501 1.00 0.00 H new ATOM 299 N LEU A 22 11.175 -2.910 3.280 1.00 0.00 N ATOM 300 CA LEU A 22 12.296 -3.722 2.695 1.00 0.00 C ATOM 301 C LEU A 22 12.668 -3.252 1.277 1.00 0.00 C ATOM 302 O LEU A 22 13.828 -3.282 0.915 1.00 0.00 O ATOM 303 CB LEU A 22 11.781 -5.168 2.670 1.00 0.00 C ATOM 304 CG LEU A 22 12.934 -6.135 2.366 1.00 0.00 C ATOM 305 CD1 LEU A 22 13.771 -6.364 3.628 1.00 0.00 C ATOM 306 CD2 LEU A 22 12.367 -7.477 1.890 1.00 0.00 C ATOM 0 H LEU A 22 10.251 -3.120 2.903 1.00 0.00 H new ATOM 0 HA LEU A 22 13.205 -3.618 3.288 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.330 -5.418 3.630 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.001 -5.271 1.915 1.00 0.00 H new ATOM 0 HG LEU A 22 13.563 -5.703 1.588 1.00 0.00 H new ATOM 0 HD11 LEU A 22 14.587 -7.051 3.404 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.181 -5.414 3.970 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.142 -6.790 4.409 1.00 0.00 H new ATOM 0 HD21 LEU A 22 13.187 -8.162 1.675 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.734 -7.902 2.669 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.776 -7.323 0.987 1.00 0.00 H new ATOM 318 N SER A 23 11.714 -2.828 0.478 1.00 0.00 N ATOM 319 CA SER A 23 12.028 -2.365 -0.914 1.00 0.00 C ATOM 320 C SER A 23 11.929 -0.833 -1.021 1.00 0.00 C ATOM 321 O SER A 23 10.852 -0.298 -1.220 1.00 0.00 O ATOM 322 CB SER A 23 10.987 -3.039 -1.813 1.00 0.00 C ATOM 323 OG SER A 23 11.457 -4.326 -2.191 1.00 0.00 O ATOM 0 H SER A 23 10.727 -2.783 0.732 1.00 0.00 H new ATOM 0 HA SER A 23 13.045 -2.628 -1.204 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.037 -3.126 -1.286 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.806 -2.430 -2.699 1.00 0.00 H new ATOM 0 HG SER A 23 10.793 -4.761 -2.765 1.00 0.00 H new ATOM 329 N PRO A 24 13.062 -0.167 -0.890 1.00 0.00 N ATOM 330 CA PRO A 24 13.091 1.323 -0.980 1.00 0.00 C ATOM 331 C PRO A 24 12.865 1.796 -2.429 1.00 0.00 C ATOM 332 O PRO A 24 12.716 1.000 -3.340 1.00 0.00 O ATOM 333 CB PRO A 24 14.491 1.687 -0.486 1.00 0.00 C ATOM 334 CG PRO A 24 15.321 0.474 -0.744 1.00 0.00 C ATOM 335 CD PRO A 24 14.406 -0.717 -0.647 1.00 0.00 C ATOM 0 HA PRO A 24 12.304 1.799 -0.395 1.00 0.00 H new ATOM 0 HB2 PRO A 24 14.884 2.554 -1.017 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.482 1.940 0.574 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.783 0.526 -1.730 1.00 0.00 H new ATOM 0 HG3 PRO A 24 16.130 0.399 -0.017 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.664 -1.477 -1.385 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.471 -1.189 0.333 1.00 0.00 H new ATOM 343 N HIS A 25 12.836 3.093 -2.637 1.00 0.00 N ATOM 344 CA HIS A 25 12.615 3.651 -4.014 1.00 0.00 C ATOM 345 C HIS A 25 13.280 5.035 -4.160 1.00 0.00 C ATOM 346 O HIS A 25 12.707 5.949 -4.732 1.00 0.00 O ATOM 347 CB HIS A 25 11.084 3.736 -4.172 1.00 0.00 C ATOM 348 CG HIS A 25 10.474 4.629 -3.114 1.00 0.00 C ATOM 349 ND1 HIS A 25 9.996 5.897 -3.404 1.00 0.00 N ATOM 350 CD2 HIS A 25 10.264 4.451 -1.767 1.00 0.00 C ATOM 351 CE1 HIS A 25 9.526 6.426 -2.260 1.00 0.00 C ATOM 352 NE2 HIS A 25 9.666 5.587 -1.231 1.00 0.00 N ATOM 0 H HIS A 25 12.957 3.795 -1.907 1.00 0.00 H new ATOM 0 HA HIS A 25 13.061 3.026 -4.788 1.00 0.00 H new ATOM 0 HB2 HIS A 25 10.839 4.121 -5.162 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.652 2.738 -4.102 1.00 0.00 H new ATOM 0 HD1 HIS A 25 10.000 6.348 -4.319 1.00 0.00 H new ATOM 0 HD2 HIS A 25 10.524 3.563 -1.209 1.00 0.00 H new ATOM 0 HE1 HIS A 25 9.088 7.410 -2.183 1.00 0.00 H new ATOM 360 N TYR A 26 14.481 5.198 -3.651 1.00 0.00 N ATOM 361 CA TYR A 26 15.186 6.519 -3.755 1.00 0.00 C ATOM 362 C TYR A 26 16.387 6.426 -4.706 1.00 0.00 C ATOM 363 O TYR A 26 17.116 5.449 -4.701 1.00 0.00 O ATOM 364 CB TYR A 26 15.652 6.850 -2.331 1.00 0.00 C ATOM 365 CG TYR A 26 14.469 6.894 -1.387 1.00 0.00 C ATOM 366 CD1 TYR A 26 13.516 7.914 -1.497 1.00 0.00 C ATOM 367 CD2 TYR A 26 14.326 5.909 -0.402 1.00 0.00 C ATOM 368 CE1 TYR A 26 12.424 7.949 -0.624 1.00 0.00 C ATOM 369 CE2 TYR A 26 13.235 5.945 0.472 1.00 0.00 C ATOM 370 CZ TYR A 26 12.283 6.965 0.362 1.00 0.00 C ATOM 371 OH TYR A 26 11.207 6.998 1.226 1.00 0.00 O ATOM 0 H TYR A 26 15.005 4.470 -3.166 1.00 0.00 H new ATOM 0 HA TYR A 26 14.530 7.291 -4.157 1.00 0.00 H new ATOM 0 HB2 TYR A 26 16.368 6.101 -1.992 1.00 0.00 H new ATOM 0 HB3 TYR A 26 16.167 7.810 -2.324 1.00 0.00 H new ATOM 0 HD1 TYR A 26 13.624 8.674 -2.256 1.00 0.00 H new ATOM 0 HD2 TYR A 26 15.059 5.121 -0.317 1.00 0.00 H new ATOM 0 HE1 TYR A 26 11.689 8.736 -0.710 1.00 0.00 H new ATOM 0 HE2 TYR A 26 13.127 5.185 1.232 1.00 0.00 H new ATOM 0 HH TYR A 26 10.420 6.617 0.783 1.00 0.00 H new ATOM 381 N LYS A 27 16.593 7.438 -5.516 1.00 0.00 N ATOM 382 CA LYS A 27 17.740 7.436 -6.476 1.00 0.00 C ATOM 383 C LYS A 27 18.567 8.719 -6.303 1.00 0.00 C ATOM 384 O LYS A 27 18.011 9.797 -6.469 1.00 0.00 O ATOM 385 CB LYS A 27 17.098 7.365 -7.870 1.00 0.00 C ATOM 386 CG LYS A 27 18.031 6.642 -8.853 1.00 0.00 C ATOM 387 CD LYS A 27 19.210 7.543 -9.248 1.00 0.00 C ATOM 388 CE LYS A 27 18.719 8.732 -10.089 1.00 0.00 C ATOM 389 NZ LYS A 27 18.921 9.946 -9.241 1.00 0.00 N ATOM 390 OXT LYS A 27 19.744 8.603 -6.012 1.00 0.00 O ATOM 0 H LYS A 27 16.008 8.273 -5.552 1.00 0.00 H new ATOM 0 HA LYS A 27 18.422 6.602 -6.315 1.00 0.00 H new ATOM 0 HB2 LYS A 27 16.144 6.841 -7.812 1.00 0.00 H new ATOM 0 HB3 LYS A 27 16.887 8.371 -8.232 1.00 0.00 H new ATOM 0 HG2 LYS A 27 18.405 5.724 -8.399 1.00 0.00 H new ATOM 0 HG3 LYS A 27 17.474 6.353 -9.744 1.00 0.00 H new ATOM 0 HD2 LYS A 27 19.714 7.907 -8.352 1.00 0.00 H new ATOM 0 HD3 LYS A 27 19.942 6.967 -9.814 1.00 0.00 H new ATOM 0 HE2 LYS A 27 19.279 8.809 -11.021 1.00 0.00 H new ATOM 0 HE3 LYS A 27 17.669 8.613 -10.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.816 10.799 -9.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 18.213 9.959 -8.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 19.875 9.925 -8.827 1.00 0.00 H new TER 404 LYS A 27