USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 356 hydrogens (64 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 101 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC4 : rot -74:sc= 1.55 USER MOD Single : A 101 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF3 : rot -170:sc= 0 USER MOD Single : A 101 23Y OF4 : rot -31:sc= 0.819 USER MOD Single : A 101 23Y OF6 : rot 180:sc= 0.712 USER MOD Single : A 102 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC4 : rot 180:sc= 0 USER MOD Single : A 102 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF2 : rot -152:sc= 0.00036 USER MOD Single : A 102 23Y OF3 : rot -170:sc= 0.00246 USER MOD Single : A 102 23Y OF4 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF6 : rot 28:sc= 0.0033 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 50.464 15.183 1.495 1.00 0.00 N ATOM 2 CA ASP A 1 50.020 16.592 1.581 1.00 0.00 C ATOM 3 C ASP A 1 51.210 17.521 1.172 1.00 0.00 C ATOM 4 O ASP A 1 52.216 17.584 1.884 1.00 0.00 O ATOM 5 CB ASP A 1 49.491 16.780 3.021 1.00 0.00 C ATOM 6 CG ASP A 1 48.726 18.077 3.193 1.00 0.00 C ATOM 7 OD1 ASP A 1 49.364 19.131 3.390 1.00 0.00 O ATOM 8 OD2 ASP A 1 47.485 18.048 3.086 1.00 0.00 O ATOM 0 H1 ASP A 1 49.680 14.555 1.765 1.00 0.00 H new ATOM 0 H2 ASP A 1 50.758 14.971 0.520 1.00 0.00 H new ATOM 0 H3 ASP A 1 51.266 15.032 2.139 1.00 0.00 H new ATOM 0 HA ASP A 1 49.215 16.857 0.895 1.00 0.00 H new ATOM 0 HB2 ASP A 1 48.843 15.943 3.279 1.00 0.00 H new ATOM 0 HB3 ASP A 1 50.329 16.761 3.718 1.00 0.00 H new ATOM 15 N ALA A 2 51.128 18.163 -0.009 1.00 0.00 N ATOM 16 CA ALA A 2 52.210 19.053 -0.518 1.00 0.00 C ATOM 17 C ALA A 2 52.028 20.559 -0.144 1.00 0.00 C ATOM 18 O ALA A 2 52.903 21.114 0.525 1.00 0.00 O ATOM 19 CB ALA A 2 52.350 18.782 -2.029 1.00 0.00 C ATOM 0 H ALA A 2 50.326 18.087 -0.635 1.00 0.00 H new ATOM 0 HA ALA A 2 53.149 18.814 -0.019 1.00 0.00 H new ATOM 0 HB1 ALA A 2 53.135 19.416 -2.441 1.00 0.00 H new ATOM 0 HB2 ALA A 2 52.608 17.735 -2.188 1.00 0.00 H new ATOM 0 HB3 ALA A 2 51.406 19.003 -2.527 1.00 0.00 H new ATOM 25 N GLU A 3 50.924 21.216 -0.558 1.00 0.00 N ATOM 26 CA GLU A 3 50.611 22.615 -0.152 1.00 0.00 C ATOM 27 C GLU A 3 49.092 22.748 0.189 1.00 0.00 C ATOM 28 O GLU A 3 48.237 22.919 -0.685 1.00 0.00 O ATOM 29 CB GLU A 3 51.166 23.658 -1.164 1.00 0.00 C ATOM 30 CG GLU A 3 50.606 23.675 -2.610 1.00 0.00 C ATOM 31 CD GLU A 3 51.254 24.732 -3.489 1.00 0.00 C ATOM 32 OE1 GLU A 3 50.756 25.877 -3.519 1.00 0.00 O ATOM 33 OE2 GLU A 3 52.260 24.417 -4.159 1.00 0.00 O ATOM 0 H GLU A 3 50.227 20.802 -1.177 1.00 0.00 H new ATOM 0 HA GLU A 3 51.141 22.855 0.770 1.00 0.00 H new ATOM 0 HB2 GLU A 3 51.005 24.648 -0.737 1.00 0.00 H new ATOM 0 HB3 GLU A 3 52.244 23.511 -1.230 1.00 0.00 H new ATOM 0 HG2 GLU A 3 50.755 22.694 -3.062 1.00 0.00 H new ATOM 0 HG3 GLU A 3 49.531 23.850 -2.575 1.00 0.00 H new ATOM 40 N PHE A 4 48.759 22.630 1.486 1.00 0.00 N ATOM 41 CA PHE A 4 47.355 22.690 1.980 1.00 0.00 C ATOM 42 C PHE A 4 47.350 23.527 3.296 1.00 0.00 C ATOM 43 O PHE A 4 47.987 23.163 4.292 1.00 0.00 O ATOM 44 CB PHE A 4 46.770 21.264 2.200 1.00 0.00 C ATOM 45 CG PHE A 4 46.449 20.460 0.923 1.00 0.00 C ATOM 46 CD1 PHE A 4 47.426 19.649 0.334 1.00 0.00 C ATOM 47 CD2 PHE A 4 45.178 20.526 0.343 1.00 0.00 C ATOM 48 CE1 PHE A 4 47.138 18.914 -0.813 1.00 0.00 C ATOM 49 CE2 PHE A 4 44.890 19.792 -0.807 1.00 0.00 C ATOM 50 CZ PHE A 4 45.870 18.987 -1.383 1.00 0.00 C ATOM 0 H PHE A 4 49.447 22.491 2.226 1.00 0.00 H new ATOM 0 HA PHE A 4 46.715 23.167 1.238 1.00 0.00 H new ATOM 0 HB2 PHE A 4 47.478 20.691 2.798 1.00 0.00 H new ATOM 0 HB3 PHE A 4 45.857 21.354 2.788 1.00 0.00 H new ATOM 0 HD1 PHE A 4 48.411 19.593 0.773 1.00 0.00 H new ATOM 0 HD2 PHE A 4 44.416 21.149 0.788 1.00 0.00 H new ATOM 0 HE1 PHE A 4 47.897 18.289 -1.260 1.00 0.00 H new ATOM 0 HE2 PHE A 4 43.907 19.848 -1.251 1.00 0.00 H new ATOM 0 HZ PHE A 4 45.646 18.418 -2.273 1.00 0.00 H new ATOM 60 N ARG A 5 46.626 24.661 3.304 1.00 0.00 N ATOM 61 CA ARG A 5 46.470 25.509 4.521 1.00 0.00 C ATOM 62 C ARG A 5 45.224 25.044 5.340 1.00 0.00 C ATOM 63 O ARG A 5 44.099 25.046 4.830 1.00 0.00 O ATOM 64 CB ARG A 5 46.351 27.007 4.118 1.00 0.00 C ATOM 65 CG ARG A 5 47.650 27.667 3.587 1.00 0.00 C ATOM 66 CD ARG A 5 47.447 29.140 3.178 1.00 0.00 C ATOM 67 NE ARG A 5 48.739 29.696 2.687 1.00 0.00 N ATOM 68 CZ ARG A 5 48.887 30.811 1.968 1.00 0.00 C ATOM 69 NH1 ARG A 5 47.892 31.575 1.586 1.00 0.00 N ATOM 70 NH2 ARG A 5 50.092 31.161 1.624 1.00 0.00 N ATOM 0 H ARG A 5 46.135 25.020 2.485 1.00 0.00 H new ATOM 0 HA ARG A 5 47.352 25.398 5.152 1.00 0.00 H new ATOM 0 HB2 ARG A 5 45.580 27.098 3.353 1.00 0.00 H new ATOM 0 HB3 ARG A 5 46.007 27.571 4.985 1.00 0.00 H new ATOM 0 HG2 ARG A 5 48.421 27.611 4.355 1.00 0.00 H new ATOM 0 HG3 ARG A 5 48.014 27.103 2.728 1.00 0.00 H new ATOM 0 HD2 ARG A 5 46.687 29.212 2.400 1.00 0.00 H new ATOM 0 HD3 ARG A 5 47.088 29.720 4.028 1.00 0.00 H new ATOM 0 HE ARG A 5 49.586 29.178 2.921 1.00 0.00 H new ATOM 0 HH11 ARG A 5 46.935 31.329 1.838 1.00 0.00 H new ATOM 0 HH12 ARG A 5 48.076 32.415 1.037 1.00 0.00 H new ATOM 0 HH21 ARG A 5 50.889 30.589 1.904 1.00 0.00 H new ATOM 0 HH22 ARG A 5 50.240 32.007 1.074 1.00 0.00 H new ATOM 84 N HIS A 6 45.429 24.656 6.611 1.00 0.00 N ATOM 85 CA HIS A 6 44.324 24.197 7.504 1.00 0.00 C ATOM 86 C HIS A 6 43.524 25.369 8.171 1.00 0.00 C ATOM 87 O HIS A 6 42.302 25.435 8.009 1.00 0.00 O ATOM 88 CB HIS A 6 44.933 23.167 8.500 1.00 0.00 C ATOM 89 CG HIS A 6 43.906 22.354 9.287 1.00 0.00 C ATOM 90 ND1 HIS A 6 43.474 22.688 10.563 1.00 0.00 N ATOM 91 CD2 HIS A 6 43.272 21.183 8.836 1.00 0.00 C ATOM 92 CE1 HIS A 6 42.582 21.667 10.766 1.00 0.00 C ATOM 93 NE2 HIS A 6 42.396 20.714 9.798 1.00 0.00 N ATOM 0 H HIS A 6 46.348 24.647 7.054 1.00 0.00 H new ATOM 0 HA HIS A 6 43.547 23.705 6.919 1.00 0.00 H new ATOM 0 HB2 HIS A 6 45.572 22.480 7.945 1.00 0.00 H new ATOM 0 HB3 HIS A 6 45.573 23.698 9.205 1.00 0.00 H new ATOM 0 HD2 HIS A 6 43.444 20.717 7.877 1.00 0.00 H new ATOM 0 HE1 HIS A 6 42.025 21.613 11.690 1.00 0.00 H new ATOM 0 HE2 HIS A 6 41.787 19.896 9.790 1.00 0.00 H new ATOM 101 N ASP A 7 44.200 26.278 8.901 1.00 0.00 N ATOM 102 CA ASP A 7 43.563 27.476 9.506 1.00 0.00 C ATOM 103 C ASP A 7 43.608 28.679 8.502 1.00 0.00 C ATOM 104 O ASP A 7 44.679 29.087 8.033 1.00 0.00 O ATOM 105 CB ASP A 7 44.299 27.752 10.843 1.00 0.00 C ATOM 106 CG ASP A 7 43.579 28.731 11.768 1.00 0.00 C ATOM 107 OD1 ASP A 7 43.503 29.932 11.434 1.00 0.00 O ATOM 108 OD2 ASP A 7 43.088 28.303 12.833 1.00 0.00 O ATOM 0 H ASP A 7 45.200 26.208 9.090 1.00 0.00 H new ATOM 0 HA ASP A 7 42.505 27.318 9.717 1.00 0.00 H new ATOM 0 HB2 ASP A 7 44.437 26.808 11.370 1.00 0.00 H new ATOM 0 HB3 ASP A 7 45.293 28.142 10.623 1.00 0.00 H new ATOM 113 N SER A 8 42.427 29.224 8.168 1.00 0.00 N ATOM 114 CA SER A 8 42.293 30.384 7.246 1.00 0.00 C ATOM 115 C SER A 8 41.427 31.497 7.908 1.00 0.00 C ATOM 116 O SER A 8 40.288 31.261 8.326 1.00 0.00 O ATOM 117 CB SER A 8 41.666 29.931 5.907 1.00 0.00 C ATOM 118 OG SER A 8 42.538 29.051 5.194 1.00 0.00 O ATOM 0 H SER A 8 41.535 28.880 8.524 1.00 0.00 H new ATOM 0 HA SER A 8 43.283 30.791 7.043 1.00 0.00 H new ATOM 0 HB2 SER A 8 40.718 29.429 6.099 1.00 0.00 H new ATOM 0 HB3 SER A 8 41.446 30.804 5.293 1.00 0.00 H new ATOM 0 HG SER A 8 42.114 28.780 4.353 1.00 0.00 H new ATOM 124 N GLY A 9 41.963 32.723 7.967 1.00 0.00 N ATOM 125 CA GLY A 9 41.276 33.854 8.635 1.00 0.00 C ATOM 126 C GLY A 9 42.203 35.070 8.756 1.00 0.00 C ATOM 127 O GLY A 9 43.119 35.080 9.581 1.00 0.00 O ATOM 0 H GLY A 9 42.868 32.964 7.563 1.00 0.00 H new ATOM 0 HA2 GLY A 9 40.385 34.127 8.070 1.00 0.00 H new ATOM 0 HA3 GLY A 9 40.943 33.547 9.626 1.00 0.00 H new ATOM 131 N TYR A 10 41.967 36.095 7.928 1.00 0.00 N ATOM 132 CA TYR A 10 42.784 37.337 7.943 1.00 0.00 C ATOM 133 C TYR A 10 42.118 38.387 8.881 1.00 0.00 C ATOM 134 O TYR A 10 41.054 38.933 8.570 1.00 0.00 O ATOM 135 CB TYR A 10 42.967 37.867 6.494 1.00 0.00 C ATOM 136 CG TYR A 10 43.896 37.023 5.599 1.00 0.00 C ATOM 137 CD1 TYR A 10 43.382 35.977 4.825 1.00 0.00 C ATOM 138 CD2 TYR A 10 45.262 37.309 5.539 1.00 0.00 C ATOM 139 CE1 TYR A 10 44.224 35.234 3.999 1.00 0.00 C ATOM 140 CE2 TYR A 10 46.102 36.576 4.704 1.00 0.00 C ATOM 141 CZ TYR A 10 45.582 35.537 3.936 1.00 0.00 C ATOM 142 OH TYR A 10 46.407 34.819 3.113 1.00 0.00 O ATOM 0 H TYR A 10 41.219 36.099 7.235 1.00 0.00 H new ATOM 0 HA TYR A 10 43.779 37.129 8.337 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.987 37.927 6.020 1.00 0.00 H new ATOM 0 HB3 TYR A 10 43.360 38.883 6.543 1.00 0.00 H new ATOM 0 HD1 TYR A 10 42.328 35.744 4.868 1.00 0.00 H new ATOM 0 HD2 TYR A 10 45.670 38.105 6.145 1.00 0.00 H new ATOM 0 HE1 TYR A 10 43.823 34.424 3.408 1.00 0.00 H new ATOM 0 HE2 TYR A 10 47.154 36.813 4.652 1.00 0.00 H new ATOM 0 HH TYR A 10 47.322 35.161 3.188 1.00 0.00 H new ATOM 152 N GLU A 11 42.762 38.658 10.027 1.00 0.00 N ATOM 153 CA GLU A 11 42.291 39.676 11.006 1.00 0.00 C ATOM 154 C GLU A 11 43.507 40.538 11.468 1.00 0.00 C ATOM 155 O GLU A 11 44.223 40.217 12.421 1.00 0.00 O ATOM 156 CB GLU A 11 41.421 39.047 12.132 1.00 0.00 C ATOM 157 CG GLU A 11 42.058 38.010 13.093 1.00 0.00 C ATOM 158 CD GLU A 11 41.087 37.507 14.150 1.00 0.00 C ATOM 159 OE1 GLU A 11 40.945 38.168 15.200 1.00 0.00 O ATOM 160 OE2 GLU A 11 40.469 36.443 13.936 1.00 0.00 O ATOM 0 H GLU A 11 43.621 38.185 10.309 1.00 0.00 H new ATOM 0 HA GLU A 11 41.595 40.371 10.536 1.00 0.00 H new ATOM 0 HB2 GLU A 11 41.033 39.863 12.741 1.00 0.00 H new ATOM 0 HB3 GLU A 11 40.564 38.570 11.656 1.00 0.00 H new ATOM 0 HG2 GLU A 11 42.426 37.164 12.513 1.00 0.00 H new ATOM 0 HG3 GLU A 11 42.921 38.460 13.584 1.00 0.00 H new ATOM 167 N VAL A 12 43.762 41.634 10.734 1.00 0.00 N ATOM 168 CA VAL A 12 44.857 42.598 11.046 1.00 0.00 C ATOM 169 C VAL A 12 44.174 44.001 11.014 1.00 0.00 C ATOM 170 O VAL A 12 43.876 44.531 9.938 1.00 0.00 O ATOM 171 CB VAL A 12 46.075 42.458 10.062 1.00 0.00 C ATOM 172 CG1 VAL A 12 47.206 43.479 10.344 1.00 0.00 C ATOM 173 CG2 VAL A 12 46.733 41.056 10.065 1.00 0.00 C ATOM 0 H VAL A 12 43.222 41.886 9.906 1.00 0.00 H new ATOM 0 HA VAL A 12 45.309 42.412 12.020 1.00 0.00 H new ATOM 0 HB VAL A 12 45.619 42.647 9.090 1.00 0.00 H new ATOM 0 HG11 VAL A 12 48.017 43.330 9.631 1.00 0.00 H new ATOM 0 HG12 VAL A 12 46.816 44.492 10.243 1.00 0.00 H new ATOM 0 HG13 VAL A 12 47.582 43.335 11.357 1.00 0.00 H new ATOM 0 HG21 VAL A 12 47.564 41.043 9.360 1.00 0.00 H new ATOM 0 HG22 VAL A 12 47.102 40.829 11.065 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.997 40.308 9.772 1.00 0.00 H new ATOM 183 N HIS A 13 43.909 44.590 12.193 1.00 0.00 N ATOM 184 CA HIS A 13 43.215 45.911 12.295 1.00 0.00 C ATOM 185 C HIS A 13 44.188 47.123 12.123 1.00 0.00 C ATOM 186 O HIS A 13 43.985 47.939 11.221 1.00 0.00 O ATOM 187 CB HIS A 13 42.381 45.981 13.608 1.00 0.00 C ATOM 188 CG HIS A 13 41.117 45.118 13.624 1.00 0.00 C ATOM 189 ND1 HIS A 13 39.884 45.562 13.164 1.00 0.00 N ATOM 190 CD2 HIS A 13 41.025 43.799 14.104 1.00 0.00 C ATOM 191 CE1 HIS A 13 39.140 44.436 13.413 1.00 0.00 C ATOM 192 NE2 HIS A 13 39.730 43.333 13.972 1.00 0.00 N ATOM 0 H HIS A 13 44.159 44.183 13.094 1.00 0.00 H new ATOM 0 HA HIS A 13 42.522 45.991 11.458 1.00 0.00 H new ATOM 0 HB2 HIS A 13 43.017 45.680 14.440 1.00 0.00 H new ATOM 0 HB3 HIS A 13 42.096 47.018 13.783 1.00 0.00 H new ATOM 0 HD2 HIS A 13 41.847 43.232 14.516 1.00 0.00 H new ATOM 0 HE1 HIS A 13 38.088 44.419 13.168 1.00 0.00 H new ATOM 0 HE2 HIS A 13 39.329 42.428 14.220 1.00 0.00 H new ATOM 200 N HIS A 14 45.238 47.238 12.960 1.00 0.00 N ATOM 201 CA HIS A 14 46.301 48.266 12.783 1.00 0.00 C ATOM 202 C HIS A 14 47.493 47.639 11.997 1.00 0.00 C ATOM 203 O HIS A 14 48.212 46.771 12.506 1.00 0.00 O ATOM 204 CB HIS A 14 46.754 48.824 14.159 1.00 0.00 C ATOM 205 CG HIS A 14 45.722 49.696 14.874 1.00 0.00 C ATOM 206 ND1 HIS A 14 45.603 51.066 14.680 1.00 0.00 N ATOM 207 CD2 HIS A 14 44.763 49.236 15.791 1.00 0.00 C ATOM 208 CE1 HIS A 14 44.550 51.313 15.524 1.00 0.00 C ATOM 209 NE2 HIS A 14 43.980 50.286 16.231 1.00 0.00 N ATOM 0 H HIS A 14 45.379 46.633 13.769 1.00 0.00 H new ATOM 0 HA HIS A 14 45.909 49.105 12.209 1.00 0.00 H new ATOM 0 HB2 HIS A 14 47.011 47.986 14.807 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.664 49.407 14.016 1.00 0.00 H new ATOM 0 HD2 HIS A 14 44.653 48.209 16.107 1.00 0.00 H new ATOM 0 HE1 HIS A 14 44.170 52.318 15.632 1.00 0.00 H new ATOM 0 HE2 HIS A 14 43.202 50.295 16.891 1.00 0.00 H new ATOM 217 N GLN A 15 47.697 48.089 10.750 1.00 0.00 N ATOM 218 CA GLN A 15 48.798 47.596 9.882 1.00 0.00 C ATOM 219 C GLN A 15 50.042 48.528 10.041 1.00 0.00 C ATOM 220 O GLN A 15 50.159 49.561 9.375 1.00 0.00 O ATOM 221 CB GLN A 15 48.213 47.494 8.446 1.00 0.00 C ATOM 222 CG GLN A 15 49.120 46.808 7.393 1.00 0.00 C ATOM 223 CD GLN A 15 48.482 46.764 6.000 1.00 0.00 C ATOM 224 OE1 GLN A 15 48.504 47.722 5.236 1.00 0.00 O ATOM 225 NE2 GLN A 15 47.879 45.665 5.626 1.00 0.00 N ATOM 0 H GLN A 15 47.113 48.800 10.309 1.00 0.00 H new ATOM 0 HA GLN A 15 49.166 46.607 10.155 1.00 0.00 H new ATOM 0 HB2 GLN A 15 47.271 46.948 8.496 1.00 0.00 H new ATOM 0 HB3 GLN A 15 47.981 48.500 8.097 1.00 0.00 H new ATOM 0 HG2 GLN A 15 50.070 47.340 7.336 1.00 0.00 H new ATOM 0 HG3 GLN A 15 49.343 45.792 7.718 1.00 0.00 H new ATOM 0 HE21 GLN A 15 47.853 44.860 6.251 1.00 0.00 H new ATOM 0 HE22 GLN A 15 47.435 45.613 4.709 1.00 0.00 H new ATOM 234 N LYS A 16 50.976 48.155 10.939 1.00 0.00 N ATOM 235 CA LYS A 16 52.255 48.902 11.134 1.00 0.00 C ATOM 236 C LYS A 16 53.374 48.277 10.227 1.00 0.00 C ATOM 237 O LYS A 16 54.248 47.530 10.673 1.00 0.00 O ATOM 238 CB LYS A 16 52.538 48.946 12.665 1.00 0.00 C ATOM 239 CG LYS A 16 53.666 49.910 13.113 1.00 0.00 C ATOM 240 CD LYS A 16 53.899 49.870 14.644 1.00 0.00 C ATOM 241 CE LYS A 16 55.046 50.764 15.166 1.00 0.00 C ATOM 242 NZ LYS A 16 54.640 52.194 15.277 1.00 0.00 N ATOM 0 H LYS A 16 50.877 47.341 11.546 1.00 0.00 H new ATOM 0 HA LYS A 16 52.209 49.940 10.806 1.00 0.00 H new ATOM 0 HB2 LYS A 16 51.619 49.229 13.178 1.00 0.00 H new ATOM 0 HB3 LYS A 16 52.792 47.940 12.998 1.00 0.00 H new ATOM 0 HG2 LYS A 16 54.591 49.647 12.600 1.00 0.00 H new ATOM 0 HG3 LYS A 16 53.413 50.927 12.813 1.00 0.00 H new ATOM 0 HD2 LYS A 16 52.976 50.166 15.142 1.00 0.00 H new ATOM 0 HD3 LYS A 16 54.103 48.840 14.936 1.00 0.00 H new ATOM 0 HE2 LYS A 16 55.370 50.403 16.142 1.00 0.00 H new ATOM 0 HE3 LYS A 16 55.902 50.682 14.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 55.441 52.756 15.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 54.356 52.548 14.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 53.840 52.278 15.936 1.00 0.00 H new ATOM 256 N LEU A 17 53.279 48.587 8.926 1.00 0.00 N ATOM 257 CA LEU A 17 54.125 48.029 7.834 1.00 0.00 C ATOM 258 C LEU A 17 53.772 48.894 6.584 1.00 0.00 C ATOM 259 O LEU A 17 52.592 49.083 6.257 1.00 0.00 O ATOM 260 CB LEU A 17 53.856 46.514 7.548 1.00 0.00 C ATOM 261 CG LEU A 17 54.781 45.820 6.500 1.00 0.00 C ATOM 262 CD1 LEU A 17 56.174 45.482 7.063 1.00 0.00 C ATOM 263 CD2 LEU A 17 54.142 44.529 5.957 1.00 0.00 C ATOM 0 H LEU A 17 52.590 49.256 8.582 1.00 0.00 H new ATOM 0 HA LEU A 17 55.179 48.072 8.108 1.00 0.00 H new ATOM 0 HB2 LEU A 17 53.941 45.970 8.489 1.00 0.00 H new ATOM 0 HB3 LEU A 17 52.824 46.410 7.212 1.00 0.00 H new ATOM 0 HG LEU A 17 54.903 46.543 5.693 1.00 0.00 H new ATOM 0 HD11 LEU A 17 56.772 45.001 6.289 1.00 0.00 H new ATOM 0 HD12 LEU A 17 56.668 46.398 7.387 1.00 0.00 H new ATOM 0 HD13 LEU A 17 56.069 44.807 7.912 1.00 0.00 H new ATOM 0 HD21 LEU A 17 54.811 44.070 5.229 1.00 0.00 H new ATOM 0 HD22 LEU A 17 53.969 43.835 6.779 1.00 0.00 H new ATOM 0 HD23 LEU A 17 53.193 44.767 5.477 1.00 0.00 H new ATOM 275 N VAL A 18 54.781 49.395 5.850 1.00 0.00 N ATOM 276 CA VAL A 18 54.534 50.167 4.592 1.00 0.00 C ATOM 277 C VAL A 18 54.247 49.134 3.446 1.00 0.00 C ATOM 278 O VAL A 18 55.169 48.557 2.859 1.00 0.00 O ATOM 279 CB VAL A 18 55.685 51.188 4.279 1.00 0.00 C ATOM 280 CG1 VAL A 18 55.324 52.121 3.098 1.00 0.00 C ATOM 281 CG2 VAL A 18 56.087 52.110 5.459 1.00 0.00 C ATOM 0 H VAL A 18 55.766 49.288 6.091 1.00 0.00 H new ATOM 0 HA VAL A 18 53.659 50.808 4.701 1.00 0.00 H new ATOM 0 HB VAL A 18 56.527 50.537 4.044 1.00 0.00 H new ATOM 0 HG11 VAL A 18 56.147 52.811 2.915 1.00 0.00 H new ATOM 0 HG12 VAL A 18 55.146 51.524 2.204 1.00 0.00 H new ATOM 0 HG13 VAL A 18 54.424 52.686 3.342 1.00 0.00 H new ATOM 0 HG21 VAL A 18 56.888 52.778 5.142 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.225 52.700 5.770 1.00 0.00 H new ATOM 0 HG23 VAL A 18 56.431 51.501 6.295 1.00 0.00 H new ATOM 291 N PHE A 19 52.953 48.869 3.181 1.00 0.00 N ATOM 292 CA PHE A 19 52.517 47.811 2.230 1.00 0.00 C ATOM 293 C PHE A 19 52.724 48.238 0.739 1.00 0.00 C ATOM 294 O PHE A 19 52.433 49.373 0.347 1.00 0.00 O ATOM 295 CB PHE A 19 51.029 47.473 2.553 1.00 0.00 C ATOM 296 CG PHE A 19 50.485 46.177 1.916 1.00 0.00 C ATOM 297 CD1 PHE A 19 50.592 44.956 2.592 1.00 0.00 C ATOM 298 CD2 PHE A 19 49.885 46.207 0.651 1.00 0.00 C ATOM 299 CE1 PHE A 19 50.117 43.784 2.005 1.00 0.00 C ATOM 300 CE2 PHE A 19 49.412 45.034 0.067 1.00 0.00 C ATOM 301 CZ PHE A 19 49.526 43.824 0.746 1.00 0.00 C ATOM 0 H PHE A 19 52.180 49.375 3.614 1.00 0.00 H new ATOM 0 HA PHE A 19 53.131 46.919 2.354 1.00 0.00 H new ATOM 0 HB2 PHE A 19 50.919 47.399 3.635 1.00 0.00 H new ATOM 0 HB3 PHE A 19 50.407 48.306 2.226 1.00 0.00 H new ATOM 0 HD1 PHE A 19 51.044 44.922 3.572 1.00 0.00 H new ATOM 0 HD2 PHE A 19 49.788 47.145 0.125 1.00 0.00 H new ATOM 0 HE1 PHE A 19 50.208 42.844 2.528 1.00 0.00 H new ATOM 0 HE2 PHE A 19 48.957 45.063 -0.912 1.00 0.00 H new ATOM 0 HZ PHE A 19 49.155 42.915 0.295 1.00 0.00 H new ATOM 311 N PHE A 20 53.191 47.299 -0.098 1.00 0.00 N ATOM 312 CA PHE A 20 53.349 47.537 -1.559 1.00 0.00 C ATOM 313 C PHE A 20 52.015 47.222 -2.304 1.00 0.00 C ATOM 314 O PHE A 20 51.546 46.079 -2.319 1.00 0.00 O ATOM 315 CB PHE A 20 54.526 46.689 -2.118 1.00 0.00 C ATOM 316 CG PHE A 20 55.932 47.147 -1.689 1.00 0.00 C ATOM 317 CD1 PHE A 20 56.627 48.101 -2.441 1.00 0.00 C ATOM 318 CD2 PHE A 20 56.526 46.615 -0.539 1.00 0.00 C ATOM 319 CE1 PHE A 20 57.898 48.516 -2.048 1.00 0.00 C ATOM 320 CE2 PHE A 20 57.795 47.033 -0.146 1.00 0.00 C ATOM 321 CZ PHE A 20 58.481 47.981 -0.901 1.00 0.00 C ATOM 0 H PHE A 20 53.468 46.365 0.203 1.00 0.00 H new ATOM 0 HA PHE A 20 53.585 48.588 -1.726 1.00 0.00 H new ATOM 0 HB2 PHE A 20 54.388 45.655 -1.804 1.00 0.00 H new ATOM 0 HB3 PHE A 20 54.475 46.701 -3.207 1.00 0.00 H new ATOM 0 HD1 PHE A 20 56.176 48.517 -3.330 1.00 0.00 H new ATOM 0 HD2 PHE A 20 55.998 45.877 0.046 1.00 0.00 H new ATOM 0 HE1 PHE A 20 58.431 49.252 -2.632 1.00 0.00 H new ATOM 0 HE2 PHE A 20 58.247 46.622 0.744 1.00 0.00 H new ATOM 0 HZ PHE A 20 59.466 48.302 -0.597 1.00 0.00 H new ATOM 331 N ALA A 21 51.416 48.245 -2.932 1.00 0.00 N ATOM 332 CA ALA A 21 50.190 48.080 -3.755 1.00 0.00 C ATOM 333 C ALA A 21 50.427 47.358 -5.125 1.00 0.00 C ATOM 334 O ALA A 21 51.521 47.427 -5.700 1.00 0.00 O ATOM 335 CB ALA A 21 49.637 49.509 -3.938 1.00 0.00 C ATOM 0 H ALA A 21 51.758 49.205 -2.890 1.00 0.00 H new ATOM 0 HA ALA A 21 49.483 47.420 -3.252 1.00 0.00 H new ATOM 0 HB1 ALA A 21 48.728 49.473 -4.538 1.00 0.00 H new ATOM 0 HB2 ALA A 21 49.412 49.940 -2.962 1.00 0.00 H new ATOM 0 HB3 ALA A 21 50.381 50.125 -4.443 1.00 0.00 H new ATOM 341 N GLU A 22 49.389 46.681 -5.658 1.00 0.00 N ATOM 342 CA GLU A 22 49.469 45.980 -6.977 1.00 0.00 C ATOM 343 C GLU A 22 49.498 46.981 -8.189 1.00 0.00 C ATOM 344 O GLU A 22 48.472 47.349 -8.767 1.00 0.00 O ATOM 345 CB GLU A 22 48.313 44.947 -7.096 1.00 0.00 C ATOM 346 CG GLU A 22 48.431 43.666 -6.229 1.00 0.00 C ATOM 347 CD GLU A 22 47.265 42.706 -6.410 1.00 0.00 C ATOM 348 OE1 GLU A 22 47.315 41.869 -7.336 1.00 0.00 O ATOM 349 OE2 GLU A 22 46.300 42.780 -5.620 1.00 0.00 O ATOM 0 H GLU A 22 48.480 46.599 -5.202 1.00 0.00 H new ATOM 0 HA GLU A 22 50.417 45.443 -7.019 1.00 0.00 H new ATOM 0 HB2 GLU A 22 47.381 45.449 -6.837 1.00 0.00 H new ATOM 0 HB3 GLU A 22 48.233 44.645 -8.140 1.00 0.00 H new ATOM 0 HG2 GLU A 22 49.359 43.151 -6.479 1.00 0.00 H new ATOM 0 HG3 GLU A 22 48.498 43.951 -5.179 1.00 0.00 H new ATOM 356 N ASP A 23 50.720 47.410 -8.540 1.00 0.00 N ATOM 357 CA ASP A 23 50.992 48.390 -9.637 1.00 0.00 C ATOM 358 C ASP A 23 52.300 48.041 -10.436 1.00 0.00 C ATOM 359 O ASP A 23 52.314 48.149 -11.665 1.00 0.00 O ATOM 360 CB ASP A 23 51.013 49.828 -9.041 1.00 0.00 C ATOM 361 CG ASP A 23 50.882 50.943 -10.078 1.00 0.00 C ATOM 362 OD1 ASP A 23 49.769 51.137 -10.614 1.00 0.00 O ATOM 363 OD2 ASP A 23 51.886 51.632 -10.354 1.00 0.00 O ATOM 0 H ASP A 23 51.568 47.090 -8.072 1.00 0.00 H new ATOM 0 HA ASP A 23 50.189 48.334 -10.372 1.00 0.00 H new ATOM 0 HB2 ASP A 23 50.201 49.921 -8.320 1.00 0.00 H new ATOM 0 HB3 ASP A 23 51.944 49.967 -8.492 1.00 0.00 H new ATOM 368 N VAL A 24 53.394 47.628 -9.758 1.00 0.00 N ATOM 369 CA VAL A 24 54.677 47.237 -10.405 1.00 0.00 C ATOM 370 C VAL A 24 55.132 45.845 -9.846 1.00 0.00 C ATOM 371 O VAL A 24 55.276 45.654 -8.633 1.00 0.00 O ATOM 372 CB VAL A 24 55.716 48.406 -10.288 1.00 0.00 C ATOM 373 CG1 VAL A 24 56.267 48.695 -8.870 1.00 0.00 C ATOM 374 CG2 VAL A 24 56.902 48.246 -11.261 1.00 0.00 C ATOM 0 H VAL A 24 53.417 47.554 -8.741 1.00 0.00 H new ATOM 0 HA VAL A 24 54.564 47.088 -11.479 1.00 0.00 H new ATOM 0 HB VAL A 24 55.112 49.271 -10.563 1.00 0.00 H new ATOM 0 HG11 VAL A 24 56.975 49.522 -8.916 1.00 0.00 H new ATOM 0 HG12 VAL A 24 55.443 48.959 -8.206 1.00 0.00 H new ATOM 0 HG13 VAL A 24 56.771 47.807 -8.488 1.00 0.00 H new ATOM 0 HG21 VAL A 24 57.590 49.083 -11.137 1.00 0.00 H new ATOM 0 HG22 VAL A 24 57.424 47.313 -11.048 1.00 0.00 H new ATOM 0 HG23 VAL A 24 56.532 48.229 -12.286 1.00 0.00 H new ATOM 384 N GLY A 25 55.344 44.868 -10.742 1.00 0.00 N ATOM 385 CA GLY A 25 55.746 43.492 -10.350 1.00 0.00 C ATOM 386 C GLY A 25 56.416 42.738 -11.509 1.00 0.00 C ATOM 387 O GLY A 25 55.760 41.975 -12.220 1.00 0.00 O ATOM 0 H GLY A 25 55.245 44.999 -11.749 1.00 0.00 H new ATOM 0 HA2 GLY A 25 56.432 43.541 -9.504 1.00 0.00 H new ATOM 0 HA3 GLY A 25 54.868 42.939 -10.016 1.00 0.00 H new ATOM 391 N SER A 26 57.722 42.972 -11.691 1.00 0.00 N ATOM 392 CA SER A 26 58.524 42.364 -12.785 1.00 0.00 C ATOM 393 C SER A 26 59.755 41.600 -12.213 1.00 0.00 C ATOM 394 O SER A 26 60.506 42.118 -11.378 1.00 0.00 O ATOM 395 CB SER A 26 58.948 43.469 -13.785 1.00 0.00 C ATOM 396 OG SER A 26 59.787 44.464 -13.188 1.00 0.00 O ATOM 0 H SER A 26 58.264 43.590 -11.086 1.00 0.00 H new ATOM 0 HA SER A 26 57.916 41.632 -13.316 1.00 0.00 H new ATOM 0 HB2 SER A 26 59.474 43.012 -14.623 1.00 0.00 H new ATOM 0 HB3 SER A 26 58.057 43.947 -14.191 1.00 0.00 H new ATOM 0 HG SER A 26 60.027 45.136 -13.860 1.00 0.00 H new ATOM 402 N ASN A 27 59.994 40.370 -12.702 1.00 0.00 N ATOM 403 CA ASN A 27 61.195 39.578 -12.313 1.00 0.00 C ATOM 404 C ASN A 27 62.402 39.981 -13.222 1.00 0.00 C ATOM 405 O ASN A 27 62.545 39.498 -14.350 1.00 0.00 O ATOM 406 CB ASN A 27 60.866 38.059 -12.354 1.00 0.00 C ATOM 407 CG ASN A 27 59.899 37.567 -11.268 1.00 0.00 C ATOM 408 OD1 ASN A 27 58.686 37.548 -11.441 1.00 0.00 O ATOM 409 ND2 ASN A 27 60.389 37.155 -10.122 1.00 0.00 N ATOM 0 H ASN A 27 59.380 39.897 -13.365 1.00 0.00 H new ATOM 0 HA ASN A 27 61.485 39.800 -11.286 1.00 0.00 H new ATOM 0 HB2 ASN A 27 60.441 37.822 -13.330 1.00 0.00 H new ATOM 0 HB3 ASN A 27 61.798 37.500 -12.268 1.00 0.00 H new ATOM 0 HD21 ASN A 27 59.762 36.824 -9.389 1.00 0.00 H new ATOM 0 HD22 ASN A 27 61.397 37.166 -9.965 1.00 0.00 H new ATOM 416 N LYS A 28 63.247 40.900 -12.718 1.00 0.00 N ATOM 417 CA LYS A 28 64.452 41.392 -13.445 1.00 0.00 C ATOM 418 C LYS A 28 65.699 40.495 -13.151 1.00 0.00 C ATOM 419 O LYS A 28 65.924 40.045 -12.022 1.00 0.00 O ATOM 420 CB LYS A 28 64.739 42.876 -13.059 1.00 0.00 C ATOM 421 CG LYS A 28 63.732 43.920 -13.609 1.00 0.00 C ATOM 422 CD LYS A 28 63.954 45.368 -13.107 1.00 0.00 C ATOM 423 CE LYS A 28 65.047 46.164 -13.850 1.00 0.00 C ATOM 424 NZ LYS A 28 65.123 47.548 -13.299 1.00 0.00 N ATOM 0 H LYS A 28 63.122 41.326 -11.800 1.00 0.00 H new ATOM 0 HA LYS A 28 64.251 41.337 -14.515 1.00 0.00 H new ATOM 0 HB2 LYS A 28 64.756 42.953 -11.972 1.00 0.00 H new ATOM 0 HB3 LYS A 28 65.736 43.138 -13.413 1.00 0.00 H new ATOM 0 HG2 LYS A 28 63.786 43.916 -14.698 1.00 0.00 H new ATOM 0 HG3 LYS A 28 62.723 43.608 -13.338 1.00 0.00 H new ATOM 0 HD2 LYS A 28 63.013 45.912 -13.189 1.00 0.00 H new ATOM 0 HD3 LYS A 28 64.210 45.332 -12.048 1.00 0.00 H new ATOM 0 HE2 LYS A 28 66.010 45.666 -13.742 1.00 0.00 H new ATOM 0 HE3 LYS A 28 64.824 46.198 -14.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 65.860 48.082 -13.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 64.206 48.022 -13.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 65.356 47.506 -12.286 1.00 0.00 H new ATOM 438 N GLY A 29 66.522 40.269 -14.183 1.00 0.00 N ATOM 439 CA GLY A 29 67.732 39.417 -14.071 1.00 0.00 C ATOM 440 C GLY A 29 68.144 38.861 -15.443 1.00 0.00 C ATOM 441 O GLY A 29 68.881 39.518 -16.180 1.00 0.00 O ATOM 0 H GLY A 29 66.378 40.663 -15.113 1.00 0.00 H new ATOM 0 HA2 GLY A 29 68.552 39.998 -13.649 1.00 0.00 H new ATOM 0 HA3 GLY A 29 67.538 38.593 -13.384 1.00 0.00 H new ATOM 445 N ALA A 30 67.643 37.665 -15.779 1.00 0.00 N ATOM 446 CA ALA A 30 67.863 37.032 -17.104 1.00 0.00 C ATOM 447 C ALA A 30 66.504 36.617 -17.745 1.00 0.00 C ATOM 448 O ALA A 30 65.724 35.872 -17.140 1.00 0.00 O ATOM 449 CB ALA A 30 68.786 35.817 -16.884 1.00 0.00 C ATOM 0 H ALA A 30 67.073 37.103 -15.147 1.00 0.00 H new ATOM 0 HA ALA A 30 68.331 37.730 -17.798 1.00 0.00 H new ATOM 0 HB1 ALA A 30 68.972 35.324 -17.838 1.00 0.00 H new ATOM 0 HB2 ALA A 30 69.732 36.151 -16.458 1.00 0.00 H new ATOM 0 HB3 ALA A 30 68.308 35.116 -16.200 1.00 0.00 H new ATOM 455 N ILE A 31 66.227 37.073 -18.981 1.00 0.00 N ATOM 456 CA ILE A 31 65.014 36.644 -19.745 1.00 0.00 C ATOM 457 C ILE A 31 65.348 35.385 -20.616 1.00 0.00 C ATOM 458 O ILE A 31 66.145 35.459 -21.556 1.00 0.00 O ATOM 459 CB ILE A 31 64.332 37.807 -20.556 1.00 0.00 C ATOM 460 CG1 ILE A 31 65.219 38.550 -21.603 1.00 0.00 C ATOM 461 CG2 ILE A 31 63.647 38.833 -19.619 1.00 0.00 C ATOM 462 CD1 ILE A 31 64.452 39.066 -22.836 1.00 0.00 C ATOM 0 H ILE A 31 66.818 37.737 -19.481 1.00 0.00 H new ATOM 0 HA ILE A 31 64.252 36.357 -19.021 1.00 0.00 H new ATOM 0 HB ILE A 31 63.589 37.277 -21.152 1.00 0.00 H new ATOM 0 HG12 ILE A 31 65.707 39.394 -21.115 1.00 0.00 H new ATOM 0 HG13 ILE A 31 66.008 37.876 -21.937 1.00 0.00 H new ATOM 0 HG21 ILE A 31 63.187 39.621 -20.216 1.00 0.00 H new ATOM 0 HG22 ILE A 31 62.880 38.331 -19.028 1.00 0.00 H new ATOM 0 HG23 ILE A 31 64.390 39.270 -18.952 1.00 0.00 H new ATOM 0 HD11 ILE A 31 65.144 39.569 -23.511 1.00 0.00 H new ATOM 0 HD12 ILE A 31 63.987 38.227 -23.353 1.00 0.00 H new ATOM 0 HD13 ILE A 31 63.681 39.768 -22.518 1.00 0.00 H new ATOM 474 N ILE A 32 64.741 34.221 -20.305 1.00 0.00 N ATOM 475 CA ILE A 32 64.910 32.979 -21.123 1.00 0.00 C ATOM 476 C ILE A 32 63.852 32.940 -22.276 1.00 0.00 C ATOM 477 O ILE A 32 62.640 32.969 -22.033 1.00 0.00 O ATOM 478 CB ILE A 32 64.933 31.649 -20.282 1.00 0.00 C ATOM 479 CG1 ILE A 32 63.684 31.382 -19.385 1.00 0.00 C ATOM 480 CG2 ILE A 32 66.237 31.513 -19.455 1.00 0.00 C ATOM 481 CD1 ILE A 32 63.329 29.896 -19.189 1.00 0.00 C ATOM 0 H ILE A 32 64.129 34.105 -19.497 1.00 0.00 H new ATOM 0 HA ILE A 32 65.905 33.031 -21.565 1.00 0.00 H new ATOM 0 HB ILE A 32 64.898 30.870 -21.044 1.00 0.00 H new ATOM 0 HG12 ILE A 32 63.855 31.831 -18.407 1.00 0.00 H new ATOM 0 HG13 ILE A 32 62.825 31.890 -19.823 1.00 0.00 H new ATOM 0 HG21 ILE A 32 66.213 30.582 -18.889 1.00 0.00 H new ATOM 0 HG22 ILE A 32 67.095 31.507 -20.127 1.00 0.00 H new ATOM 0 HG23 ILE A 32 66.321 32.354 -18.767 1.00 0.00 H new ATOM 0 HD11 ILE A 32 62.448 29.813 -18.552 1.00 0.00 H new ATOM 0 HD12 ILE A 32 63.121 29.441 -20.157 1.00 0.00 H new ATOM 0 HD13 ILE A 32 64.167 29.381 -18.719 1.00 0.00 H new ATOM 493 N GLY A 33 64.309 32.853 -23.538 1.00 0.00 N ATOM 494 CA GLY A 33 63.395 32.743 -24.708 1.00 0.00 C ATOM 495 C GLY A 33 63.004 31.296 -25.067 1.00 0.00 C ATOM 496 O GLY A 33 63.539 30.723 -26.017 1.00 0.00 O ATOM 0 H GLY A 33 65.299 32.856 -23.782 1.00 0.00 H new ATOM 0 HA2 GLY A 33 62.489 33.313 -24.502 1.00 0.00 H new ATOM 0 HA3 GLY A 33 63.872 33.204 -25.573 1.00 0.00 H new ATOM 500 N LEU A 34 62.066 30.724 -24.300 1.00 0.00 N ATOM 501 CA LEU A 34 61.554 29.342 -24.518 1.00 0.00 C ATOM 502 C LEU A 34 60.003 29.374 -24.343 1.00 0.00 C ATOM 503 O LEU A 34 59.494 29.693 -23.262 1.00 0.00 O ATOM 504 CB LEU A 34 62.209 28.333 -23.524 1.00 0.00 C ATOM 505 CG LEU A 34 63.710 27.988 -23.741 1.00 0.00 C ATOM 506 CD1 LEU A 34 64.308 27.344 -22.478 1.00 0.00 C ATOM 507 CD2 LEU A 34 63.942 27.043 -24.936 1.00 0.00 C ATOM 0 H LEU A 34 61.633 31.198 -23.507 1.00 0.00 H new ATOM 0 HA LEU A 34 61.812 29.004 -25.522 1.00 0.00 H new ATOM 0 HB2 LEU A 34 62.097 28.732 -22.516 1.00 0.00 H new ATOM 0 HB3 LEU A 34 61.641 27.404 -23.564 1.00 0.00 H new ATOM 0 HG LEU A 34 64.207 28.934 -23.957 1.00 0.00 H new ATOM 0 HD11 LEU A 34 65.359 27.111 -22.651 1.00 0.00 H new ATOM 0 HD12 LEU A 34 64.224 28.037 -21.641 1.00 0.00 H new ATOM 0 HD13 LEU A 34 63.766 26.427 -22.246 1.00 0.00 H new ATOM 0 HD21 LEU A 34 65.008 26.839 -25.037 1.00 0.00 H new ATOM 0 HD22 LEU A 34 63.408 26.108 -24.769 1.00 0.00 H new ATOM 0 HD23 LEU A 34 63.575 27.513 -25.848 1.00 0.00 H new ATOM 519 N MET A 35 59.251 29.030 -25.403 1.00 0.00 N ATOM 520 CA MET A 35 57.766 28.925 -25.335 1.00 0.00 C ATOM 521 C MET A 35 57.348 27.482 -24.912 1.00 0.00 C ATOM 522 O MET A 35 57.630 26.504 -25.613 1.00 0.00 O ATOM 523 CB MET A 35 57.136 29.307 -26.702 1.00 0.00 C ATOM 524 CG MET A 35 57.177 30.804 -27.068 1.00 0.00 C ATOM 525 SD MET A 35 56.392 31.034 -28.676 1.00 0.00 S ATOM 526 CE MET A 35 56.589 32.812 -28.868 1.00 0.00 C ATOM 0 H MET A 35 59.639 28.818 -26.322 1.00 0.00 H new ATOM 0 HA MET A 35 57.396 29.623 -24.584 1.00 0.00 H new ATOM 0 HB2 MET A 35 57.648 28.747 -27.485 1.00 0.00 H new ATOM 0 HB3 MET A 35 56.096 28.981 -26.705 1.00 0.00 H new ATOM 0 HG2 MET A 35 56.661 31.392 -26.309 1.00 0.00 H new ATOM 0 HG3 MET A 35 58.208 31.157 -27.098 1.00 0.00 H new ATOM 0 HE1 MET A 35 56.155 33.126 -29.817 1.00 0.00 H new ATOM 0 HE2 MET A 35 56.082 33.325 -28.050 1.00 0.00 H new ATOM 0 HE3 MET A 35 57.649 33.064 -28.853 1.00 0.00 H new ATOM 536 N VAL A 36 56.653 27.360 -23.770 1.00 0.00 N ATOM 537 CA VAL A 36 56.100 26.058 -23.291 1.00 0.00 C ATOM 538 C VAL A 36 54.562 26.114 -23.565 1.00 0.00 C ATOM 539 O VAL A 36 53.814 26.788 -22.848 1.00 0.00 O ATOM 540 CB VAL A 36 56.489 25.784 -21.795 1.00 0.00 C ATOM 541 CG1 VAL A 36 55.906 24.459 -21.246 1.00 0.00 C ATOM 542 CG2 VAL A 36 58.017 25.734 -21.546 1.00 0.00 C ATOM 0 H VAL A 36 56.453 28.145 -23.150 1.00 0.00 H new ATOM 0 HA VAL A 36 56.525 25.206 -23.822 1.00 0.00 H new ATOM 0 HB VAL A 36 56.056 26.637 -21.272 1.00 0.00 H new ATOM 0 HG11 VAL A 36 56.212 24.329 -20.208 1.00 0.00 H new ATOM 0 HG12 VAL A 36 54.818 24.489 -21.303 1.00 0.00 H new ATOM 0 HG13 VAL A 36 56.277 23.624 -21.840 1.00 0.00 H new ATOM 0 HG21 VAL A 36 58.207 25.541 -20.490 1.00 0.00 H new ATOM 0 HG22 VAL A 36 58.458 24.938 -22.146 1.00 0.00 H new ATOM 0 HG23 VAL A 36 58.463 26.688 -21.826 1.00 0.00 H new ATOM 552 N GLY A 37 54.104 25.430 -24.625 1.00 0.00 N ATOM 553 CA GLY A 37 52.678 25.472 -25.034 1.00 0.00 C ATOM 554 C GLY A 37 52.370 24.505 -26.187 1.00 0.00 C ATOM 555 O GLY A 37 51.991 23.359 -25.942 1.00 0.00 O ATOM 0 H GLY A 37 54.691 24.842 -25.216 1.00 0.00 H new ATOM 0 HA2 GLY A 37 52.050 25.224 -24.178 1.00 0.00 H new ATOM 0 HA3 GLY A 37 52.419 26.487 -25.336 1.00 0.00 H new ATOM 559 N GLY A 38 52.532 24.971 -27.436 1.00 0.00 N ATOM 560 CA GLY A 38 52.336 24.114 -28.637 1.00 0.00 C ATOM 561 C GLY A 38 53.606 23.373 -29.100 1.00 0.00 C ATOM 562 O GLY A 38 53.824 22.220 -28.722 1.00 0.00 O ATOM 0 H GLY A 38 52.797 25.932 -27.650 1.00 0.00 H new ATOM 0 HA2 GLY A 38 51.559 23.380 -28.423 1.00 0.00 H new ATOM 0 HA3 GLY A 38 51.972 24.734 -29.456 1.00 0.00 H new ATOM 566 N VAL A 39 54.433 24.034 -29.923 1.00 0.00 N ATOM 567 CA VAL A 39 55.742 23.476 -30.382 1.00 0.00 C ATOM 568 C VAL A 39 56.878 23.855 -29.366 1.00 0.00 C ATOM 569 O VAL A 39 57.166 25.040 -29.168 1.00 0.00 O ATOM 570 CB VAL A 39 55.972 23.863 -31.888 1.00 0.00 C ATOM 571 CG1 VAL A 39 56.235 25.358 -32.193 1.00 0.00 C ATOM 572 CG2 VAL A 39 57.082 23.027 -32.559 1.00 0.00 C ATOM 0 H VAL A 39 54.229 24.962 -30.294 1.00 0.00 H new ATOM 0 HA VAL A 39 55.749 22.386 -30.377 1.00 0.00 H new ATOM 0 HB VAL A 39 54.997 23.630 -32.316 1.00 0.00 H new ATOM 0 HG11 VAL A 39 56.377 25.491 -33.265 1.00 0.00 H new ATOM 0 HG12 VAL A 39 55.383 25.952 -31.863 1.00 0.00 H new ATOM 0 HG13 VAL A 39 57.131 25.685 -31.665 1.00 0.00 H new ATOM 0 HG21 VAL A 39 57.195 23.339 -33.597 1.00 0.00 H new ATOM 0 HG22 VAL A 39 58.023 23.179 -32.030 1.00 0.00 H new ATOM 0 HG23 VAL A 39 56.813 21.971 -32.525 1.00 0.00 H new ATOM 582 N VAL A 40 57.481 22.848 -28.701 1.00 0.00 N ATOM 583 CA VAL A 40 58.632 23.055 -27.767 1.00 0.00 C ATOM 584 C VAL A 40 59.980 22.921 -28.532 1.00 0.00 C ATOM 585 O VAL A 40 60.303 21.830 -29.061 1.00 0.00 O ATOM 586 CB VAL A 40 58.576 22.168 -26.468 1.00 0.00 C ATOM 587 CG1 VAL A 40 57.449 22.577 -25.495 1.00 0.00 C ATOM 588 CG2 VAL A 40 58.520 20.633 -26.666 1.00 0.00 C ATOM 589 OXT VAL A 40 60.726 23.925 -28.599 1.00 0.00 O ATOM 0 H VAL A 40 57.195 21.873 -28.788 1.00 0.00 H new ATOM 0 HA VAL A 40 58.552 24.075 -27.391 1.00 0.00 H new ATOM 0 HB VAL A 40 59.553 22.386 -26.036 1.00 0.00 H new ATOM 0 HG11 VAL A 40 57.468 21.925 -24.622 1.00 0.00 H new ATOM 0 HG12 VAL A 40 57.597 23.610 -25.180 1.00 0.00 H new ATOM 0 HG13 VAL A 40 56.485 22.485 -25.996 1.00 0.00 H new ATOM 0 HG21 VAL A 40 58.485 20.142 -25.694 1.00 0.00 H new ATOM 0 HG22 VAL A 40 57.629 20.372 -27.237 1.00 0.00 H new ATOM 0 HG23 VAL A 40 59.407 20.303 -27.207 1.00 0.00 H new TER 599 VAL A 40 HETATM 600 CG1 23Y A 101 44.725 44.690 3.583 1.00 0.00 C HETATM 601 CG9 23Y A 101 44.480 46.050 3.300 1.00 0.00 C HETATM 602 CG8 23Y A 101 43.749 46.407 2.161 1.00 0.00 C HETATM 603 OG2 23Y A 101 45.422 44.187 4.650 1.00 0.00 O HETATM 604 CG3 23Y A 101 45.266 42.739 4.629 1.00 0.00 C HETATM 605 CG5 23Y A 101 44.241 43.684 2.698 1.00 0.00 C HETATM 606 CG6 23Y A 101 43.523 44.051 1.503 1.00 0.00 C HETATM 607 CG7 23Y A 101 43.290 45.418 1.289 1.00 0.00 C HETATM 608 CG4 23Y A 101 44.708 42.326 3.226 1.00 0.00 C HETATM 609 CB1 23Y A 101 46.473 40.835 5.830 1.00 0.00 C HETATM 610 CB2 23Y A 101 47.630 40.162 6.224 1.00 0.00 C HETATM 611 CB3 23Y A 101 48.878 40.645 5.844 1.00 0.00 C HETATM 612 OB3 23Y A 101 50.018 39.988 6.224 1.00 0.00 O HETATM 613 CB4 23Y A 101 48.975 41.795 5.070 1.00 0.00 C HETATM 614 CB5 23Y A 101 47.820 42.457 4.658 1.00 0.00 C HETATM 615 CB6 23Y A 101 46.557 41.992 5.046 1.00 0.00 C HETATM 616 CC1 23Y A 101 42.377 41.329 3.782 1.00 0.00 C HETATM 617 CC2 23Y A 101 41.469 40.273 3.751 1.00 0.00 C HETATM 618 OC2 23Y A 101 40.201 40.433 4.241 1.00 0.00 O HETATM 619 CC3 23Y A 101 41.843 39.051 3.205 1.00 0.00 C HETATM 620 CC4 23Y A 101 43.125 38.876 2.697 1.00 0.00 C HETATM 621 OC4 23Y A 101 43.471 37.681 2.130 1.00 0.00 O HETATM 622 CC5 23Y A 101 44.047 39.915 2.757 1.00 0.00 C HETATM 623 CC6 23Y A 101 43.677 41.162 3.277 1.00 0.00 C HETATM 624 CD1 23Y A 101 43.058 42.981 0.498 1.00 0.00 C HETATM 625 CD2 23Y A 101 42.354 43.144 -0.641 1.00 0.00 C HETATM 626 CE1 23Y A 101 41.655 39.776 -2.387 1.00 0.00 C HETATM 627 CE2 23Y A 101 40.960 40.211 -3.514 1.00 0.00 C HETATM 628 OE2 23Y A 101 40.506 39.307 -4.436 1.00 0.00 O HETATM 629 CE3 23Y A 101 40.724 41.567 -3.706 1.00 0.00 C HETATM 630 CE4 23Y A 101 41.179 42.495 -2.774 1.00 0.00 C HETATM 631 CE5 23Y A 101 41.880 42.076 -1.633 1.00 0.00 C HETATM 632 CE6 23Y A 101 42.111 40.702 -1.451 1.00 0.00 C HETATM 633 CF5 23Y A 101 43.392 50.136 4.631 1.00 0.00 C HETATM 634 OF 23Y A 101 43.172 48.941 3.828 1.00 0.00 O HETATM 635 CF1 23Y A 101 43.775 48.928 2.497 1.00 0.00 C HETATM 636 OF1 23Y A 101 43.404 47.710 1.795 1.00 0.00 O HETATM 637 CF2 23Y A 101 43.255 50.137 1.670 1.00 0.00 C HETATM 638 OF2 23Y A 101 43.989 50.233 0.449 1.00 0.00 O HETATM 639 CF3 23Y A 101 43.381 51.473 2.446 1.00 0.00 C HETATM 640 OF3 23Y A 101 42.664 52.488 1.746 1.00 0.00 O HETATM 641 CF4 23Y A 101 42.819 51.377 3.888 1.00 0.00 C HETATM 642 OF4 23Y A 101 43.138 52.566 4.614 1.00 0.00 O HETATM 643 CF6 23Y A 101 42.738 49.904 6.004 1.00 0.00 C HETATM 644 OF6 23Y A 101 42.983 51.004 6.879 1.00 0.00 O HETATM 0 HOF4 23Y A 101 43.171 52.365 5.573 1.00 0.00 H new HETATM 0 HOF3 23Y A 101 42.867 53.362 2.139 1.00 0.00 H new HETATM 0 HOF2 23Y A 101 43.659 50.995 -0.072 1.00 0.00 H new HETATM 0 HOE2 23Y A 101 40.041 39.781 -5.157 1.00 0.00 H new HETATM 0 HOC4 23Y A 101 43.597 37.010 2.833 1.00 0.00 H new HETATM 0 HOC2 23Y A 101 39.702 39.596 4.138 1.00 0.00 H new HETATM 0 HOB3 23Y A 101 50.801 40.460 5.871 1.00 0.00 H new HETATM 0 HF62 23Y A 101 41.664 49.765 5.880 1.00 0.00 H new HETATM 0 HF61 23Y A 101 43.129 48.988 6.447 1.00 0.00 H new HETATM 0 HCG9 23Y A 101 44.860 46.823 3.968 1.00 0.00 H new HETATM 0 HCG7 23Y A 101 42.728 45.720 0.406 1.00 0.00 H new HETATM 0 HCG4 23Y A 101 45.419 41.857 2.546 1.00 0.00 H new HETATM 0 HCG3 23Y A 101 44.544 42.433 5.386 1.00 0.00 H new HETATM 0 HCF6 23Y A 101 42.556 50.835 7.745 1.00 0.00 H new HETATM 0 HCF5 23Y A 101 44.453 50.331 4.784 1.00 0.00 H new HETATM 0 HCF4 23Y A 101 41.736 51.268 3.825 1.00 0.00 H new HETATM 0 HCF3 23Y A 101 44.442 51.711 2.515 1.00 0.00 H new HETATM 0 HCF2 23Y A 101 42.198 49.965 1.468 1.00 0.00 H new HETATM 0 HCF1 23Y A 101 44.858 48.983 2.609 1.00 0.00 H new HETATM 0 HCE6 23Y A 101 42.652 40.357 -0.570 1.00 0.00 H new HETATM 0 HCE4 23Y A 101 40.989 43.557 -2.932 1.00 0.00 H new HETATM 0 HCE3 23Y A 101 40.181 41.905 -4.589 1.00 0.00 H new HETATM 0 HCE1 23Y A 101 41.842 38.712 -2.238 1.00 0.00 H new HETATM 0 HCD2 23Y A 101 42.087 44.171 -0.889 1.00 0.00 H new HETATM 0 HCD1 23Y A 101 43.335 41.955 0.739 1.00 0.00 H new HETATM 0 HCC5 23Y A 101 45.064 39.758 2.397 1.00 0.00 H new HETATM 0 HCC3 23Y A 101 41.129 38.228 3.175 1.00 0.00 H new HETATM 0 HCC1 23Y A 101 42.077 42.290 4.200 1.00 0.00 H new HETATM 0 HCB5 23Y A 101 47.900 43.344 4.029 1.00 0.00 H new HETATM 0 HCB4 23Y A 101 49.954 42.179 4.785 1.00 0.00 H new HETATM 0 HCB2 23Y A 101 47.556 39.258 6.829 1.00 0.00 H new HETATM 0 HCB1 23Y A 101 45.497 40.457 6.135 1.00 0.00 H new HETATM 677 CG1 23Y A 102 54.785 42.644 -24.691 1.00 0.00 C HETATM 678 CG9 23Y A 102 55.330 43.698 -25.436 1.00 0.00 C HETATM 679 CG8 23Y A 102 56.596 44.188 -25.142 1.00 0.00 C HETATM 680 OG2 23Y A 102 53.548 42.084 -24.871 1.00 0.00 O HETATM 681 CG3 23Y A 102 53.490 40.910 -24.015 1.00 0.00 C HETATM 682 CG5 23Y A 102 55.527 42.078 -23.615 1.00 0.00 C HETATM 683 CG6 23Y A 102 56.830 42.598 -23.277 1.00 0.00 C HETATM 684 CG7 23Y A 102 57.334 43.640 -24.078 1.00 0.00 C HETATM 685 CG4 23Y A 102 54.641 41.018 -22.957 1.00 0.00 C HETATM 686 CB1 23Y A 102 51.603 39.380 -23.236 1.00 0.00 C HETATM 687 CB2 23Y A 102 50.337 39.161 -22.698 1.00 0.00 C HETATM 688 CB3 23Y A 102 49.540 40.240 -22.332 1.00 0.00 C HETATM 689 OB3 23Y A 102 48.296 40.016 -21.805 1.00 0.00 O HETATM 690 CB4 23Y A 102 50.004 41.542 -22.501 1.00 0.00 C HETATM 691 CB5 23Y A 102 51.271 41.764 -23.036 1.00 0.00 C HETATM 692 CB6 23Y A 102 52.082 40.684 -23.412 1.00 0.00 C HETATM 693 CC1 23Y A 102 54.922 39.066 -21.346 1.00 0.00 C HETATM 694 CC2 23Y A 102 55.454 37.837 -20.971 1.00 0.00 C HETATM 695 OC2 23Y A 102 55.112 37.291 -19.763 1.00 0.00 O HETATM 696 CC3 23Y A 102 56.327 37.166 -21.822 1.00 0.00 C HETATM 697 CC4 23Y A 102 56.666 37.722 -23.052 1.00 0.00 C HETATM 698 OC4 23Y A 102 57.526 37.067 -23.891 1.00 0.00 O HETATM 699 CC5 23Y A 102 56.131 38.949 -23.433 1.00 0.00 C HETATM 700 CC6 23Y A 102 55.258 39.641 -22.579 1.00 0.00 C HETATM 701 CD1 23Y A 102 57.604 42.043 -22.066 1.00 0.00 C HETATM 702 CD2 23Y A 102 58.831 42.376 -21.618 1.00 0.00 C HETATM 703 CE1 23Y A 102 59.834 40.314 -18.508 1.00 0.00 C HETATM 704 CE2 23Y A 102 61.082 40.867 -18.227 1.00 0.00 C HETATM 705 OE2 23Y A 102 61.833 40.417 -17.172 1.00 0.00 O HETATM 706 CE3 23Y A 102 61.592 41.876 -19.034 1.00 0.00 C HETATM 707 CE4 23Y A 102 60.859 42.344 -20.120 1.00 0.00 C HETATM 708 CE5 23Y A 102 59.596 41.808 -20.413 1.00 0.00 C HETATM 709 CE6 23Y A 102 59.094 40.782 -19.593 1.00 0.00 C HETATM 710 CF5 23Y A 102 59.576 47.452 -24.435 1.00 0.00 C HETATM 711 OF 23Y A 102 58.397 46.617 -24.624 1.00 0.00 O HETATM 712 CF1 23Y A 102 58.268 45.936 -25.910 1.00 0.00 C HETATM 713 OF1 23Y A 102 56.999 45.238 -25.968 1.00 0.00 O HETATM 714 CF2 23Y A 102 58.287 46.981 -27.058 1.00 0.00 C HETATM 715 OF2 23Y A 102 58.332 46.331 -28.325 1.00 0.00 O HETATM 716 CF3 23Y A 102 59.500 47.933 -26.948 1.00 0.00 C HETATM 717 OF3 23Y A 102 59.356 48.963 -27.922 1.00 0.00 O HETATM 718 CF4 23Y A 102 59.629 48.556 -25.533 1.00 0.00 C HETATM 719 OF4 23Y A 102 60.850 49.285 -25.440 1.00 0.00 O HETATM 720 CF6 23Y A 102 59.551 48.006 -22.995 1.00 0.00 C HETATM 721 OF6 23Y A 102 58.366 48.755 -22.726 1.00 0.00 O HETATM 0 HOF4 23Y A 102 60.873 49.975 -26.136 1.00 0.00 H new HETATM 0 HOF3 23Y A 102 60.186 49.482 -27.975 1.00 0.00 H new HETATM 0 HOF2 23Y A 102 58.781 46.911 -28.975 1.00 0.00 H new HETATM 0 HOE2 23Y A 102 62.674 40.919 -17.131 1.00 0.00 H new HETATM 0 HOC4 23Y A 102 57.652 37.595 -24.707 1.00 0.00 H new HETATM 0 HOC2 23Y A 102 55.567 36.430 -19.653 1.00 0.00 H new HETATM 0 HOB3 23Y A 102 47.868 40.874 -21.600 1.00 0.00 H new HETATM 0 HF62 23Y A 102 59.625 47.179 -22.288 1.00 0.00 H new HETATM 0 HF61 23Y A 102 60.423 48.640 -22.836 1.00 0.00 H new HETATM 0 HCG9 23Y A 102 54.756 44.137 -26.252 1.00 0.00 H new HETATM 0 HCG7 23Y A 102 58.328 44.035 -23.867 1.00 0.00 H new HETATM 0 HCG4 23Y A 102 54.359 41.324 -21.949 1.00 0.00 H new HETATM 0 HCG3 23Y A 102 53.657 40.008 -24.603 1.00 0.00 H new HETATM 0 HCF6 23Y A 102 57.636 48.426 -23.291 1.00 0.00 H new HETATM 0 HCF5 23Y A 102 60.495 46.878 -24.550 1.00 0.00 H new HETATM 0 HCF4 23Y A 102 58.791 49.234 -25.372 1.00 0.00 H new HETATM 0 HCF3 23Y A 102 60.408 47.357 -27.126 1.00 0.00 H new HETATM 0 HCF2 23Y A 102 57.371 47.566 -26.968 1.00 0.00 H new HETATM 0 HCF1 23Y A 102 59.095 45.234 -26.018 1.00 0.00 H new HETATM 0 HCE6 23Y A 102 58.117 40.348 -19.808 1.00 0.00 H new HETATM 0 HCE4 23Y A 102 61.270 43.134 -20.749 1.00 0.00 H new HETATM 0 HCE3 23Y A 102 62.571 42.303 -18.815 1.00 0.00 H new HETATM 0 HCE1 23Y A 102 59.437 39.516 -17.880 1.00 0.00 H new HETATM 0 HCD2 23Y A 102 59.348 43.150 -22.185 1.00 0.00 H new HETATM 0 HCD1 23Y A 102 57.088 41.274 -21.492 1.00 0.00 H new HETATM 0 HCC5 23Y A 102 56.392 39.376 -24.402 1.00 0.00 H new HETATM 0 HCC3 23Y A 102 56.746 36.204 -21.525 1.00 0.00 H new HETATM 0 HCC1 23Y A 102 54.238 39.586 -20.675 1.00 0.00 H new HETATM 0 HCB5 23Y A 102 51.634 42.784 -23.163 1.00 0.00 H new HETATM 0 HCB4 23Y A 102 49.377 42.386 -22.215 1.00 0.00 H new HETATM 0 HCB2 23Y A 102 49.971 38.143 -22.564 1.00 0.00 H new HETATM 0 HCB1 23Y A 102 52.224 38.531 -23.522 1.00 0.00 H new