USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=22 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+ -142:sc= 0.249 (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=-0.2) USER MOD Single : A 16 LYS NZ :NH3+ -161:sc= 0.0436 (180deg=-0.385) 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+ -142:sc= 0 (180deg=-0.658) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 101 23Y OB3 : rot -170:sc= 0 USER MOD Single : A 101 23Y OC2 : rot 180:sc=-0.00626 USER MOD Single : A 101 23Y OC4 : rot 180:sc= 0 USER MOD Single : A 101 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF2 : rot -98:sc= 0.108 USER MOD Single : A 101 23Y OF3 : rot 30:sc= 0.257 USER MOD Single : A 101 23Y OF4 : rot 180:sc= 0.103 USER MOD Single : A 101 23Y OF6 : rot -25:sc= 0.00566 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 -110:sc= -0.0644 USER MOD Single : A 102 23Y OF2 : rot -94:sc= 0.049 USER MOD Single : A 102 23Y OF3 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF4 : rot 180:sc= 0.0687 USER MOD Single : A 102 23Y OF6 : rot -28:sc= 0.0202 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 24.470 41.725 -0.052 1.00 0.00 N ATOM 2 CA ASP A 1 23.124 42.289 0.245 1.00 0.00 C ATOM 3 C ASP A 1 22.064 41.233 0.717 1.00 0.00 C ATOM 4 O ASP A 1 21.491 41.411 1.793 1.00 0.00 O ATOM 5 CB ASP A 1 22.684 43.211 -0.919 1.00 0.00 C ATOM 6 CG ASP A 1 22.401 42.503 -2.239 1.00 0.00 C ATOM 7 OD1 ASP A 1 23.352 41.912 -2.791 1.00 0.00 O ATOM 8 OD2 ASP A 1 21.233 42.460 -2.669 1.00 0.00 O ATOM 0 H1 ASP A 1 25.203 42.390 0.267 1.00 0.00 H new ATOM 0 H2 ASP A 1 24.584 40.819 0.445 1.00 0.00 H new ATOM 0 H3 ASP A 1 24.564 41.572 -1.076 1.00 0.00 H new ATOM 0 HA ASP A 1 23.201 42.914 1.135 1.00 0.00 H new ATOM 0 HB2 ASP A 1 21.787 43.750 -0.615 1.00 0.00 H new ATOM 0 HB3 ASP A 1 23.462 43.956 -1.085 1.00 0.00 H new ATOM 15 N ALA A 2 21.816 40.141 -0.040 1.00 0.00 N ATOM 16 CA ALA A 2 20.815 39.107 0.349 1.00 0.00 C ATOM 17 C ALA A 2 21.252 38.109 1.473 1.00 0.00 C ATOM 18 O ALA A 2 20.475 37.871 2.400 1.00 0.00 O ATOM 19 CB ALA A 2 20.383 38.393 -0.947 1.00 0.00 C ATOM 0 H ALA A 2 22.290 39.948 -0.922 1.00 0.00 H new ATOM 0 HA ALA A 2 19.978 39.615 0.828 1.00 0.00 H new ATOM 0 HB1 ALA A 2 19.647 37.624 -0.711 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.943 39.118 -1.632 1.00 0.00 H new ATOM 0 HB3 ALA A 2 21.252 37.932 -1.415 1.00 0.00 H new ATOM 25 N GLU A 3 22.466 37.532 1.391 1.00 0.00 N ATOM 26 CA GLU A 3 23.006 36.599 2.415 1.00 0.00 C ATOM 27 C GLU A 3 24.421 37.104 2.840 1.00 0.00 C ATOM 28 O GLU A 3 25.359 37.147 2.035 1.00 0.00 O ATOM 29 CB GLU A 3 23.005 35.169 1.812 1.00 0.00 C ATOM 30 CG GLU A 3 23.245 34.025 2.828 1.00 0.00 C ATOM 31 CD GLU A 3 23.279 32.651 2.180 1.00 0.00 C ATOM 32 OE1 GLU A 3 24.336 32.270 1.634 1.00 0.00 O ATOM 33 OE2 GLU A 3 22.257 31.936 2.238 1.00 0.00 O ATOM 0 H GLU A 3 23.106 37.696 0.614 1.00 0.00 H new ATOM 0 HA GLU A 3 22.397 36.566 3.319 1.00 0.00 H new ATOM 0 HB2 GLU A 3 22.048 35.001 1.319 1.00 0.00 H new ATOM 0 HB3 GLU A 3 23.774 35.116 1.041 1.00 0.00 H new ATOM 0 HG2 GLU A 3 24.188 34.199 3.346 1.00 0.00 H new ATOM 0 HG3 GLU A 3 22.458 34.045 3.582 1.00 0.00 H new ATOM 40 N PHE A 4 24.568 37.516 4.111 1.00 0.00 N ATOM 41 CA PHE A 4 25.864 38.011 4.655 1.00 0.00 C ATOM 42 C PHE A 4 26.639 36.827 5.311 1.00 0.00 C ATOM 43 O PHE A 4 26.187 36.243 6.301 1.00 0.00 O ATOM 44 CB PHE A 4 25.622 39.172 5.662 1.00 0.00 C ATOM 45 CG PHE A 4 25.138 40.499 5.046 1.00 0.00 C ATOM 46 CD1 PHE A 4 26.057 41.462 4.615 1.00 0.00 C ATOM 47 CD2 PHE A 4 23.768 40.754 4.918 1.00 0.00 C ATOM 48 CE1 PHE A 4 25.611 42.663 4.064 1.00 0.00 C ATOM 49 CE2 PHE A 4 23.325 41.954 4.368 1.00 0.00 C ATOM 50 CZ PHE A 4 24.246 42.907 3.942 1.00 0.00 C ATOM 0 H PHE A 4 23.807 37.519 4.791 1.00 0.00 H new ATOM 0 HA PHE A 4 26.474 38.409 3.844 1.00 0.00 H new ATOM 0 HB2 PHE A 4 24.887 38.844 6.397 1.00 0.00 H new ATOM 0 HB3 PHE A 4 26.550 39.360 6.202 1.00 0.00 H new ATOM 0 HD1 PHE A 4 27.116 41.274 4.709 1.00 0.00 H new ATOM 0 HD2 PHE A 4 23.051 40.017 5.247 1.00 0.00 H new ATOM 0 HE1 PHE A 4 26.324 43.403 3.732 1.00 0.00 H new ATOM 0 HE2 PHE A 4 22.266 42.145 4.272 1.00 0.00 H new ATOM 0 HZ PHE A 4 23.901 43.837 3.516 1.00 0.00 H new ATOM 60 N ARG A 5 27.807 36.481 4.748 1.00 0.00 N ATOM 61 CA ARG A 5 28.670 35.385 5.266 1.00 0.00 C ATOM 62 C ARG A 5 30.125 35.931 5.382 1.00 0.00 C ATOM 63 O ARG A 5 30.718 36.364 4.389 1.00 0.00 O ATOM 64 CB ARG A 5 28.536 34.156 4.321 1.00 0.00 C ATOM 65 CG ARG A 5 29.112 32.834 4.888 1.00 0.00 C ATOM 66 CD ARG A 5 28.939 31.646 3.920 1.00 0.00 C ATOM 67 NE ARG A 5 29.507 30.420 4.548 1.00 0.00 N ATOM 68 CZ ARG A 5 29.214 29.161 4.214 1.00 0.00 C ATOM 69 NH1 ARG A 5 28.359 28.831 3.276 1.00 0.00 N ATOM 70 NH2 ARG A 5 29.813 28.201 4.859 1.00 0.00 N ATOM 0 H ARG A 5 28.187 36.946 3.923 1.00 0.00 H new ATOM 0 HA ARG A 5 28.369 35.050 6.259 1.00 0.00 H new ATOM 0 HB2 ARG A 5 27.481 34.007 4.090 1.00 0.00 H new ATOM 0 HB3 ARG A 5 29.040 34.382 3.381 1.00 0.00 H new ATOM 0 HG2 ARG A 5 30.171 32.968 5.106 1.00 0.00 H new ATOM 0 HG3 ARG A 5 28.619 32.603 5.832 1.00 0.00 H new ATOM 0 HD2 ARG A 5 27.884 31.497 3.692 1.00 0.00 H new ATOM 0 HD3 ARG A 5 29.443 31.853 2.976 1.00 0.00 H new ATOM 0 HE ARG A 5 30.181 30.555 5.302 1.00 0.00 H new ATOM 0 HH11 ARG A 5 27.872 29.558 2.751 1.00 0.00 H new ATOM 0 HH12 ARG A 5 28.181 27.848 3.071 1.00 0.00 H new ATOM 0 HH21 ARG A 5 30.484 28.422 5.595 1.00 0.00 H new ATOM 0 HH22 ARG A 5 29.611 27.228 4.628 1.00 0.00 H new ATOM 84 N HIS A 6 30.693 35.923 6.599 1.00 0.00 N ATOM 85 CA HIS A 6 32.070 36.430 6.848 1.00 0.00 C ATOM 86 C HIS A 6 33.180 35.387 6.486 1.00 0.00 C ATOM 87 O HIS A 6 33.104 34.214 6.871 1.00 0.00 O ATOM 88 CB HIS A 6 32.158 36.964 8.308 1.00 0.00 C ATOM 89 CG HIS A 6 32.037 35.953 9.455 1.00 0.00 C ATOM 90 ND1 HIS A 6 30.839 35.642 10.086 1.00 0.00 N ATOM 91 CD2 HIS A 6 33.102 35.228 10.019 1.00 0.00 C ATOM 92 CE1 HIS A 6 31.307 34.733 11.002 1.00 0.00 C ATOM 93 NE2 HIS A 6 32.639 34.414 11.037 1.00 0.00 N ATOM 0 H HIS A 6 30.225 35.571 7.434 1.00 0.00 H new ATOM 0 HA HIS A 6 32.270 37.262 6.173 1.00 0.00 H new ATOM 0 HB2 HIS A 6 33.112 37.480 8.417 1.00 0.00 H new ATOM 0 HB3 HIS A 6 31.375 37.711 8.438 1.00 0.00 H new ATOM 0 HD2 HIS A 6 34.132 35.297 9.703 1.00 0.00 H new ATOM 0 HE1 HIS A 6 30.623 34.268 11.697 1.00 0.00 H new ATOM 0 HE2 HIS A 6 33.144 33.764 11.640 1.00 0.00 H new ATOM 101 N ASP A 7 34.231 35.839 5.784 1.00 0.00 N ATOM 102 CA ASP A 7 35.385 34.977 5.411 1.00 0.00 C ATOM 103 C ASP A 7 36.484 35.056 6.516 1.00 0.00 C ATOM 104 O ASP A 7 37.028 36.125 6.816 1.00 0.00 O ATOM 105 CB ASP A 7 35.943 35.395 4.027 1.00 0.00 C ATOM 106 CG ASP A 7 35.046 35.045 2.842 1.00 0.00 C ATOM 107 OD1 ASP A 7 34.993 33.854 2.464 1.00 0.00 O ATOM 108 OD2 ASP A 7 34.397 35.956 2.286 1.00 0.00 O ATOM 0 H ASP A 7 34.314 36.802 5.457 1.00 0.00 H new ATOM 0 HA ASP A 7 35.053 33.942 5.335 1.00 0.00 H new ATOM 0 HB2 ASP A 7 36.114 36.472 4.030 1.00 0.00 H new ATOM 0 HB3 ASP A 7 36.913 34.919 3.883 1.00 0.00 H new ATOM 113 N SER A 8 36.801 33.906 7.132 1.00 0.00 N ATOM 114 CA SER A 8 37.855 33.819 8.179 1.00 0.00 C ATOM 115 C SER A 8 39.269 33.570 7.565 1.00 0.00 C ATOM 116 O SER A 8 39.460 32.666 6.745 1.00 0.00 O ATOM 117 CB SER A 8 37.478 32.691 9.166 1.00 0.00 C ATOM 118 OG SER A 8 36.231 32.955 9.809 1.00 0.00 O ATOM 0 H SER A 8 36.346 33.016 6.929 1.00 0.00 H new ATOM 0 HA SER A 8 37.909 34.772 8.705 1.00 0.00 H new ATOM 0 HB2 SER A 8 37.420 31.743 8.632 1.00 0.00 H new ATOM 0 HB3 SER A 8 38.261 32.586 9.917 1.00 0.00 H new ATOM 0 HG SER A 8 36.019 32.223 10.425 1.00 0.00 H new ATOM 124 N GLY A 9 40.263 34.364 7.987 1.00 0.00 N ATOM 125 CA GLY A 9 41.658 34.200 7.507 1.00 0.00 C ATOM 126 C GLY A 9 42.631 35.151 8.217 1.00 0.00 C ATOM 127 O GLY A 9 43.207 34.799 9.247 1.00 0.00 O ATOM 0 H GLY A 9 40.137 35.124 8.655 1.00 0.00 H new ATOM 0 HA2 GLY A 9 41.977 33.170 7.668 1.00 0.00 H new ATOM 0 HA3 GLY A 9 41.694 34.381 6.433 1.00 0.00 H new ATOM 131 N TYR A 10 42.798 36.359 7.663 1.00 0.00 N ATOM 132 CA TYR A 10 43.644 37.417 8.279 1.00 0.00 C ATOM 133 C TYR A 10 42.766 38.366 9.150 1.00 0.00 C ATOM 134 O TYR A 10 41.852 39.027 8.646 1.00 0.00 O ATOM 135 CB TYR A 10 44.383 38.217 7.171 1.00 0.00 C ATOM 136 CG TYR A 10 45.498 37.460 6.431 1.00 0.00 C ATOM 137 CD1 TYR A 10 46.808 37.468 6.922 1.00 0.00 C ATOM 138 CD2 TYR A 10 45.205 36.740 5.267 1.00 0.00 C ATOM 139 CE1 TYR A 10 47.809 36.760 6.260 1.00 0.00 C ATOM 140 CE2 TYR A 10 46.207 36.029 4.610 1.00 0.00 C ATOM 141 CZ TYR A 10 47.508 36.041 5.107 1.00 0.00 C ATOM 142 OH TYR A 10 48.494 35.340 4.468 1.00 0.00 O ATOM 0 H TYR A 10 42.361 36.639 6.785 1.00 0.00 H new ATOM 0 HA TYR A 10 44.388 36.949 8.924 1.00 0.00 H new ATOM 0 HB2 TYR A 10 43.648 38.551 6.438 1.00 0.00 H new ATOM 0 HB3 TYR A 10 44.814 39.112 7.621 1.00 0.00 H new ATOM 0 HD1 TYR A 10 47.044 38.025 7.817 1.00 0.00 H new ATOM 0 HD2 TYR A 10 44.198 36.736 4.877 1.00 0.00 H new ATOM 0 HE1 TYR A 10 48.819 36.769 6.642 1.00 0.00 H new ATOM 0 HE2 TYR A 10 45.975 35.469 3.716 1.00 0.00 H new ATOM 0 HH TYR A 10 48.119 34.892 3.681 1.00 0.00 H new ATOM 152 N GLU A 11 43.077 38.439 10.452 1.00 0.00 N ATOM 153 CA GLU A 11 42.367 39.326 11.412 1.00 0.00 C ATOM 154 C GLU A 11 43.417 40.288 12.057 1.00 0.00 C ATOM 155 O GLU A 11 43.995 40.008 13.111 1.00 0.00 O ATOM 156 CB GLU A 11 41.594 38.401 12.392 1.00 0.00 C ATOM 157 CG GLU A 11 40.593 39.112 13.336 1.00 0.00 C ATOM 158 CD GLU A 11 39.879 38.151 14.275 1.00 0.00 C ATOM 159 OE1 GLU A 11 38.809 37.629 13.898 1.00 0.00 O ATOM 160 OE2 GLU A 11 40.380 37.925 15.396 1.00 0.00 O ATOM 0 H GLU A 11 43.824 37.890 10.878 1.00 0.00 H new ATOM 0 HA GLU A 11 41.625 39.983 10.958 1.00 0.00 H new ATOM 0 HB2 GLU A 11 41.050 37.658 11.809 1.00 0.00 H new ATOM 0 HB3 GLU A 11 42.319 37.861 13.001 1.00 0.00 H new ATOM 0 HG2 GLU A 11 41.125 39.859 13.925 1.00 0.00 H new ATOM 0 HG3 GLU A 11 39.853 39.645 12.738 1.00 0.00 H new ATOM 167 N VAL A 12 43.686 41.418 11.378 1.00 0.00 N ATOM 168 CA VAL A 12 44.638 42.466 11.859 1.00 0.00 C ATOM 169 C VAL A 12 44.031 43.858 11.489 1.00 0.00 C ATOM 170 O VAL A 12 43.894 44.196 10.309 1.00 0.00 O ATOM 171 CB VAL A 12 46.129 42.307 11.374 1.00 0.00 C ATOM 172 CG1 VAL A 12 46.869 41.135 12.057 1.00 0.00 C ATOM 173 CG2 VAL A 12 46.356 42.201 9.847 1.00 0.00 C ATOM 0 H VAL A 12 43.256 41.641 10.480 1.00 0.00 H new ATOM 0 HA VAL A 12 44.736 42.355 12.939 1.00 0.00 H new ATOM 0 HB VAL A 12 46.551 43.262 11.686 1.00 0.00 H new ATOM 0 HG11 VAL A 12 47.890 41.080 11.679 1.00 0.00 H new ATOM 0 HG12 VAL A 12 46.889 41.296 13.135 1.00 0.00 H new ATOM 0 HG13 VAL A 12 46.351 40.201 11.839 1.00 0.00 H new ATOM 0 HG21 VAL A 12 47.422 42.095 9.644 1.00 0.00 H new ATOM 0 HG22 VAL A 12 45.825 41.331 9.460 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.981 43.101 9.360 1.00 0.00 H new ATOM 183 N HIS A 13 43.655 44.669 12.495 1.00 0.00 N ATOM 184 CA HIS A 13 43.026 46.004 12.258 1.00 0.00 C ATOM 185 C HIS A 13 44.052 47.133 11.896 1.00 0.00 C ATOM 186 O HIS A 13 43.899 47.782 10.858 1.00 0.00 O ATOM 187 CB HIS A 13 42.109 46.311 13.476 1.00 0.00 C ATOM 188 CG HIS A 13 41.152 47.488 13.282 1.00 0.00 C ATOM 189 ND1 HIS A 13 41.428 48.780 13.707 1.00 0.00 N ATOM 190 CD2 HIS A 13 39.888 47.422 12.668 1.00 0.00 C ATOM 191 CE1 HIS A 13 40.275 49.397 13.288 1.00 0.00 C ATOM 192 NE2 HIS A 13 39.295 48.671 12.664 1.00 0.00 N ATOM 0 H HIS A 13 43.771 44.434 13.481 1.00 0.00 H new ATOM 0 HA HIS A 13 42.411 45.973 11.358 1.00 0.00 H new ATOM 0 HB2 HIS A 13 41.524 45.420 13.705 1.00 0.00 H new ATOM 0 HB3 HIS A 13 42.737 46.512 14.344 1.00 0.00 H new ATOM 0 HD2 HIS A 13 39.445 46.526 12.259 1.00 0.00 H new ATOM 0 HE1 HIS A 13 40.141 50.456 13.451 1.00 0.00 H new ATOM 0 HE2 HIS A 13 38.389 48.967 12.301 1.00 0.00 H new ATOM 200 N HIS A 14 45.089 47.363 12.725 1.00 0.00 N ATOM 201 CA HIS A 14 46.141 48.377 12.439 1.00 0.00 C ATOM 202 C HIS A 14 47.290 47.773 11.570 1.00 0.00 C ATOM 203 O HIS A 14 47.925 46.773 11.938 1.00 0.00 O ATOM 204 CB HIS A 14 46.724 48.940 13.762 1.00 0.00 C ATOM 205 CG HIS A 14 45.790 49.831 14.572 1.00 0.00 C ATOM 206 ND1 HIS A 14 45.683 51.201 14.380 1.00 0.00 N ATOM 207 CD2 HIS A 14 44.952 49.400 15.612 1.00 0.00 C ATOM 208 CE1 HIS A 14 44.749 51.478 15.347 1.00 0.00 C ATOM 209 NE2 HIS A 14 44.260 50.472 16.138 1.00 0.00 N ATOM 0 H HIS A 14 45.227 46.862 13.603 1.00 0.00 H new ATOM 0 HA HIS A 14 45.676 49.187 11.877 1.00 0.00 H new ATOM 0 HB2 HIS A 14 47.030 48.102 14.388 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.625 49.508 13.528 1.00 0.00 H new ATOM 0 HD2 HIS A 14 44.862 48.379 15.951 1.00 0.00 H new ATOM 0 HE1 HIS A 14 44.399 52.490 15.484 1.00 0.00 H new ATOM 0 HE2 HIS A 14 43.580 50.506 16.897 1.00 0.00 H new ATOM 217 N GLN A 15 47.595 48.445 10.448 1.00 0.00 N ATOM 218 CA GLN A 15 48.681 48.035 9.522 1.00 0.00 C ATOM 219 C GLN A 15 50.037 48.663 9.979 1.00 0.00 C ATOM 220 O GLN A 15 50.364 49.804 9.639 1.00 0.00 O ATOM 221 CB GLN A 15 48.208 48.435 8.096 1.00 0.00 C ATOM 222 CG GLN A 15 49.092 47.939 6.921 1.00 0.00 C ATOM 223 CD GLN A 15 48.518 48.211 5.520 1.00 0.00 C ATOM 224 OE1 GLN A 15 47.455 48.787 5.312 1.00 0.00 O ATOM 225 NE2 GLN A 15 49.208 47.787 4.494 1.00 0.00 N ATOM 0 H GLN A 15 47.101 49.287 10.151 1.00 0.00 H new ATOM 0 HA GLN A 15 48.874 46.962 9.523 1.00 0.00 H new ATOM 0 HB2 GLN A 15 47.197 48.054 7.950 1.00 0.00 H new ATOM 0 HB3 GLN A 15 48.149 49.522 8.046 1.00 0.00 H new ATOM 0 HG2 GLN A 15 50.070 48.414 6.996 1.00 0.00 H new ATOM 0 HG3 GLN A 15 49.249 46.866 7.031 1.00 0.00 H new ATOM 0 HE21 GLN A 15 50.095 47.305 4.640 1.00 0.00 H new ATOM 0 HE22 GLN A 15 48.859 47.938 3.547 1.00 0.00 H new ATOM 234 N LYS A 16 50.832 47.902 10.758 1.00 0.00 N ATOM 235 CA LYS A 16 52.203 48.333 11.171 1.00 0.00 C ATOM 236 C LYS A 16 53.261 47.802 10.137 1.00 0.00 C ATOM 237 O LYS A 16 54.059 46.904 10.416 1.00 0.00 O ATOM 238 CB LYS A 16 52.476 47.910 12.649 1.00 0.00 C ATOM 239 CG LYS A 16 51.781 48.718 13.784 1.00 0.00 C ATOM 240 CD LYS A 16 50.297 48.411 14.107 1.00 0.00 C ATOM 241 CE LYS A 16 50.002 47.193 15.010 1.00 0.00 C ATOM 242 NZ LYS A 16 50.048 45.918 14.246 1.00 0.00 N ATOM 0 H LYS A 16 50.559 46.988 11.118 1.00 0.00 H new ATOM 0 HA LYS A 16 52.286 49.420 11.156 1.00 0.00 H new ATOM 0 HB2 LYS A 16 52.183 46.865 12.756 1.00 0.00 H new ATOM 0 HB3 LYS A 16 53.552 47.958 12.816 1.00 0.00 H new ATOM 0 HG2 LYS A 16 52.357 48.569 14.697 1.00 0.00 H new ATOM 0 HG3 LYS A 16 51.853 49.776 13.530 1.00 0.00 H new ATOM 0 HD2 LYS A 16 49.866 49.293 14.580 1.00 0.00 H new ATOM 0 HD3 LYS A 16 49.770 48.266 13.164 1.00 0.00 H new ATOM 0 HE2 LYS A 16 50.729 47.157 15.822 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.019 47.308 15.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.545 45.178 14.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.593 46.051 13.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 51.038 45.632 14.107 1.00 0.00 H new ATOM 256 N LEU A 17 53.218 48.375 8.922 1.00 0.00 N ATOM 257 CA LEU A 17 54.062 47.988 7.757 1.00 0.00 C ATOM 258 C LEU A 17 53.910 49.164 6.746 1.00 0.00 C ATOM 259 O LEU A 17 52.791 49.506 6.342 1.00 0.00 O ATOM 260 CB LEU A 17 53.633 46.613 7.142 1.00 0.00 C ATOM 261 CG LEU A 17 54.600 45.950 6.113 1.00 0.00 C ATOM 262 CD1 LEU A 17 54.336 44.436 6.007 1.00 0.00 C ATOM 263 CD2 LEU A 17 54.503 46.530 4.688 1.00 0.00 C ATOM 0 H LEU A 17 52.581 49.142 8.708 1.00 0.00 H new ATOM 0 HA LEU A 17 55.102 47.837 8.045 1.00 0.00 H new ATOM 0 HB2 LEU A 17 53.482 45.911 7.962 1.00 0.00 H new ATOM 0 HB3 LEU A 17 52.667 46.749 6.656 1.00 0.00 H new ATOM 0 HG LEU A 17 55.596 46.162 6.502 1.00 0.00 H new ATOM 0 HD11 LEU A 17 55.023 43.997 5.283 1.00 0.00 H new ATOM 0 HD12 LEU A 17 54.489 43.971 6.981 1.00 0.00 H new ATOM 0 HD13 LEU A 17 53.309 44.268 5.682 1.00 0.00 H new ATOM 0 HD21 LEU A 17 55.208 46.014 4.036 1.00 0.00 H new ATOM 0 HD22 LEU A 17 53.491 46.394 4.308 1.00 0.00 H new ATOM 0 HD23 LEU A 17 54.742 47.593 4.711 1.00 0.00 H new ATOM 275 N VAL A 18 55.026 49.782 6.317 1.00 0.00 N ATOM 276 CA VAL A 18 54.994 50.891 5.315 1.00 0.00 C ATOM 277 C VAL A 18 54.592 50.369 3.888 1.00 0.00 C ATOM 278 O VAL A 18 55.356 49.648 3.237 1.00 0.00 O ATOM 279 CB VAL A 18 56.322 51.724 5.402 1.00 0.00 C ATOM 280 CG1 VAL A 18 57.608 51.027 4.893 1.00 0.00 C ATOM 281 CG2 VAL A 18 56.204 53.100 4.712 1.00 0.00 C ATOM 0 H VAL A 18 55.963 49.541 6.640 1.00 0.00 H new ATOM 0 HA VAL A 18 54.199 51.598 5.552 1.00 0.00 H new ATOM 0 HB VAL A 18 56.441 51.840 6.479 1.00 0.00 H new ATOM 0 HG11 VAL A 18 58.456 51.702 5.005 1.00 0.00 H new ATOM 0 HG12 VAL A 18 57.785 50.122 5.474 1.00 0.00 H new ATOM 0 HG13 VAL A 18 57.488 50.766 3.842 1.00 0.00 H new ATOM 0 HG21 VAL A 18 57.150 53.634 4.802 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.965 52.959 3.658 1.00 0.00 H new ATOM 0 HG23 VAL A 18 55.413 53.679 5.189 1.00 0.00 H new ATOM 291 N PHE A 19 53.369 50.698 3.421 1.00 0.00 N ATOM 292 CA PHE A 19 52.851 50.213 2.111 1.00 0.00 C ATOM 293 C PHE A 19 53.574 50.938 0.933 1.00 0.00 C ATOM 294 O PHE A 19 53.448 52.156 0.766 1.00 0.00 O ATOM 295 CB PHE A 19 51.306 50.398 2.068 1.00 0.00 C ATOM 296 CG PHE A 19 50.593 49.671 0.907 1.00 0.00 C ATOM 297 CD1 PHE A 19 50.153 48.352 1.065 1.00 0.00 C ATOM 298 CD2 PHE A 19 50.376 50.320 -0.315 1.00 0.00 C ATOM 299 CE1 PHE A 19 49.492 47.698 0.027 1.00 0.00 C ATOM 300 CE2 PHE A 19 49.726 49.661 -1.357 1.00 0.00 C ATOM 301 CZ PHE A 19 49.281 48.353 -1.184 1.00 0.00 C ATOM 0 H PHE A 19 52.717 51.297 3.927 1.00 0.00 H new ATOM 0 HA PHE A 19 53.063 49.150 1.998 1.00 0.00 H new ATOM 0 HB2 PHE A 19 50.887 50.045 3.010 1.00 0.00 H new ATOM 0 HB3 PHE A 19 51.085 51.463 2.000 1.00 0.00 H new ATOM 0 HD1 PHE A 19 50.327 47.837 1.998 1.00 0.00 H new ATOM 0 HD2 PHE A 19 50.714 51.337 -0.451 1.00 0.00 H new ATOM 0 HE1 PHE A 19 49.144 46.685 0.161 1.00 0.00 H new ATOM 0 HE2 PHE A 19 49.567 50.165 -2.299 1.00 0.00 H new ATOM 0 HZ PHE A 19 48.772 47.846 -1.990 1.00 0.00 H new ATOM 311 N PHE A 20 54.329 50.179 0.122 1.00 0.00 N ATOM 312 CA PHE A 20 55.046 50.743 -1.047 1.00 0.00 C ATOM 313 C PHE A 20 54.117 50.700 -2.298 1.00 0.00 C ATOM 314 O PHE A 20 53.753 49.625 -2.785 1.00 0.00 O ATOM 315 CB PHE A 20 56.379 49.967 -1.244 1.00 0.00 C ATOM 316 CG PHE A 20 57.409 50.690 -2.132 1.00 0.00 C ATOM 317 CD1 PHE A 20 57.424 50.492 -3.518 1.00 0.00 C ATOM 318 CD2 PHE A 20 58.342 51.561 -1.556 1.00 0.00 C ATOM 319 CE1 PHE A 20 58.358 51.154 -4.314 1.00 0.00 C ATOM 320 CE2 PHE A 20 59.277 52.218 -2.353 1.00 0.00 C ATOM 321 CZ PHE A 20 59.285 52.014 -3.731 1.00 0.00 C ATOM 0 H PHE A 20 54.462 49.176 0.249 1.00 0.00 H new ATOM 0 HA PHE A 20 55.303 51.790 -0.884 1.00 0.00 H new ATOM 0 HB2 PHE A 20 56.826 49.782 -0.267 1.00 0.00 H new ATOM 0 HB3 PHE A 20 56.158 48.994 -1.683 1.00 0.00 H new ATOM 0 HD1 PHE A 20 56.708 49.823 -3.973 1.00 0.00 H new ATOM 0 HD2 PHE A 20 58.337 51.724 -0.488 1.00 0.00 H new ATOM 0 HE1 PHE A 20 58.362 51.000 -5.383 1.00 0.00 H new ATOM 0 HE2 PHE A 20 59.996 52.886 -1.902 1.00 0.00 H new ATOM 0 HZ PHE A 20 60.011 52.523 -4.348 1.00 0.00 H new ATOM 331 N ALA A 21 53.765 51.879 -2.833 1.00 0.00 N ATOM 332 CA ALA A 21 53.089 51.980 -4.149 1.00 0.00 C ATOM 333 C ALA A 21 54.060 51.643 -5.326 1.00 0.00 C ATOM 334 O ALA A 21 55.168 52.188 -5.393 1.00 0.00 O ATOM 335 CB ALA A 21 52.533 53.414 -4.243 1.00 0.00 C ATOM 0 H ALA A 21 53.934 52.778 -2.381 1.00 0.00 H new ATOM 0 HA ALA A 21 52.282 51.252 -4.231 1.00 0.00 H new ATOM 0 HB1 ALA A 21 52.023 53.544 -5.197 1.00 0.00 H new ATOM 0 HB2 ALA A 21 51.829 53.585 -3.429 1.00 0.00 H new ATOM 0 HB3 ALA A 21 53.353 54.128 -4.170 1.00 0.00 H new ATOM 341 N GLU A 22 53.653 50.738 -6.240 1.00 0.00 N ATOM 342 CA GLU A 22 54.514 50.294 -7.379 1.00 0.00 C ATOM 343 C GLU A 22 54.658 51.386 -8.501 1.00 0.00 C ATOM 344 O GLU A 22 54.021 51.350 -9.558 1.00 0.00 O ATOM 345 CB GLU A 22 53.993 48.933 -7.923 1.00 0.00 C ATOM 346 CG GLU A 22 54.246 47.685 -7.036 1.00 0.00 C ATOM 347 CD GLU A 22 53.694 46.397 -7.631 1.00 0.00 C ATOM 348 OE1 GLU A 22 52.470 46.169 -7.540 1.00 0.00 O ATOM 349 OE2 GLU A 22 54.486 45.603 -8.181 1.00 0.00 O ATOM 0 H GLU A 22 52.735 50.295 -6.220 1.00 0.00 H new ATOM 0 HA GLU A 22 55.528 50.150 -7.006 1.00 0.00 H new ATOM 0 HB2 GLU A 22 52.919 49.021 -8.088 1.00 0.00 H new ATOM 0 HB3 GLU A 22 54.452 48.757 -8.896 1.00 0.00 H new ATOM 0 HG2 GLU A 22 55.319 47.573 -6.878 1.00 0.00 H new ATOM 0 HG3 GLU A 22 53.795 47.847 -6.057 1.00 0.00 H new ATOM 356 N ASP A 23 55.540 52.354 -8.222 1.00 0.00 N ATOM 357 CA ASP A 23 55.917 53.457 -9.137 1.00 0.00 C ATOM 358 C ASP A 23 57.342 53.882 -8.658 1.00 0.00 C ATOM 359 O ASP A 23 57.508 54.542 -7.625 1.00 0.00 O ATOM 360 CB ASP A 23 54.876 54.609 -9.095 1.00 0.00 C ATOM 361 CG ASP A 23 55.076 55.652 -10.194 1.00 0.00 C ATOM 362 OD1 ASP A 23 54.633 55.410 -11.337 1.00 0.00 O ATOM 363 OD2 ASP A 23 55.684 56.709 -9.923 1.00 0.00 O ATOM 0 H ASP A 23 56.030 52.399 -7.328 1.00 0.00 H new ATOM 0 HA ASP A 23 55.931 53.160 -10.186 1.00 0.00 H new ATOM 0 HB2 ASP A 23 53.875 54.187 -9.184 1.00 0.00 H new ATOM 0 HB3 ASP A 23 54.930 55.101 -8.124 1.00 0.00 H new ATOM 368 N VAL A 24 58.383 53.428 -9.373 1.00 0.00 N ATOM 369 CA VAL A 24 59.802 53.692 -8.998 1.00 0.00 C ATOM 370 C VAL A 24 60.588 54.028 -10.303 1.00 0.00 C ATOM 371 O VAL A 24 60.677 53.210 -11.225 1.00 0.00 O ATOM 372 CB VAL A 24 60.385 52.546 -8.095 1.00 0.00 C ATOM 373 CG1 VAL A 24 60.588 51.171 -8.773 1.00 0.00 C ATOM 374 CG2 VAL A 24 61.699 52.951 -7.391 1.00 0.00 C ATOM 0 H VAL A 24 58.279 52.872 -10.221 1.00 0.00 H new ATOM 0 HA VAL A 24 59.899 54.564 -8.351 1.00 0.00 H new ATOM 0 HB VAL A 24 59.586 52.412 -7.366 1.00 0.00 H new ATOM 0 HG11 VAL A 24 60.995 50.465 -8.049 1.00 0.00 H new ATOM 0 HG12 VAL A 24 59.631 50.802 -9.142 1.00 0.00 H new ATOM 0 HG13 VAL A 24 61.282 51.275 -9.607 1.00 0.00 H new ATOM 0 HG21 VAL A 24 62.056 52.121 -6.781 1.00 0.00 H new ATOM 0 HG22 VAL A 24 62.451 53.201 -8.140 1.00 0.00 H new ATOM 0 HG23 VAL A 24 61.519 53.818 -6.755 1.00 0.00 H new ATOM 384 N GLY A 25 61.133 55.256 -10.391 1.00 0.00 N ATOM 385 CA GLY A 25 61.823 55.734 -11.619 1.00 0.00 C ATOM 386 C GLY A 25 63.297 55.303 -11.736 1.00 0.00 C ATOM 387 O GLY A 25 63.628 54.389 -12.492 1.00 0.00 O ATOM 0 H GLY A 25 61.113 55.938 -9.633 1.00 0.00 H new ATOM 0 HA2 GLY A 25 61.281 55.367 -12.491 1.00 0.00 H new ATOM 0 HA3 GLY A 25 61.773 56.822 -11.647 1.00 0.00 H new ATOM 391 N SER A 26 64.179 55.978 -10.986 1.00 0.00 N ATOM 392 CA SER A 26 65.624 55.617 -10.932 1.00 0.00 C ATOM 393 C SER A 26 65.918 54.454 -9.932 1.00 0.00 C ATOM 394 O SER A 26 65.365 54.416 -8.825 1.00 0.00 O ATOM 395 CB SER A 26 66.420 56.880 -10.530 1.00 0.00 C ATOM 396 OG SER A 26 66.245 57.950 -11.458 1.00 0.00 O ATOM 0 H SER A 26 63.929 56.778 -10.405 1.00 0.00 H new ATOM 0 HA SER A 26 65.927 55.259 -11.916 1.00 0.00 H new ATOM 0 HB2 SER A 26 66.103 57.206 -9.539 1.00 0.00 H new ATOM 0 HB3 SER A 26 67.479 56.632 -10.460 1.00 0.00 H new ATOM 0 HG SER A 26 66.764 58.727 -11.163 1.00 0.00 H new ATOM 402 N ASN A 27 66.842 53.543 -10.296 1.00 0.00 N ATOM 403 CA ASN A 27 67.280 52.435 -9.399 1.00 0.00 C ATOM 404 C ASN A 27 68.262 52.960 -8.293 1.00 0.00 C ATOM 405 O ASN A 27 69.481 53.016 -8.476 1.00 0.00 O ATOM 406 CB ASN A 27 67.846 51.303 -10.305 1.00 0.00 C ATOM 407 CG ASN A 27 68.095 49.967 -9.596 1.00 0.00 C ATOM 408 OD1 ASN A 27 69.166 49.703 -9.062 1.00 0.00 O ATOM 409 ND2 ASN A 27 67.134 49.074 -9.570 1.00 0.00 N ATOM 0 H ASN A 27 67.305 53.546 -11.205 1.00 0.00 H new ATOM 0 HA ASN A 27 66.451 52.018 -8.828 1.00 0.00 H new ATOM 0 HB2 ASN A 27 67.151 51.136 -11.128 1.00 0.00 H new ATOM 0 HB3 ASN A 27 68.784 51.644 -10.744 1.00 0.00 H new ATOM 0 HD21 ASN A 27 67.284 48.176 -9.110 1.00 0.00 H new ATOM 0 HD22 ASN A 27 66.236 49.278 -10.010 1.00 0.00 H new ATOM 416 N LYS A 28 67.687 53.379 -7.154 1.00 0.00 N ATOM 417 CA LYS A 28 68.448 53.925 -5.999 1.00 0.00 C ATOM 418 C LYS A 28 68.825 52.794 -4.987 1.00 0.00 C ATOM 419 O LYS A 28 68.041 51.876 -4.718 1.00 0.00 O ATOM 420 CB LYS A 28 67.592 55.024 -5.304 1.00 0.00 C ATOM 421 CG LYS A 28 67.429 56.364 -6.070 1.00 0.00 C ATOM 422 CD LYS A 28 66.456 57.330 -5.350 1.00 0.00 C ATOM 423 CE LYS A 28 66.310 58.731 -5.982 1.00 0.00 C ATOM 424 NZ LYS A 28 65.434 58.704 -7.185 1.00 0.00 N ATOM 0 H LYS A 28 66.679 53.352 -7.000 1.00 0.00 H new ATOM 0 HA LYS A 28 69.380 54.362 -6.359 1.00 0.00 H new ATOM 0 HB2 LYS A 28 66.599 54.615 -5.117 1.00 0.00 H new ATOM 0 HB3 LYS A 28 68.037 55.239 -4.332 1.00 0.00 H new ATOM 0 HG2 LYS A 28 68.403 56.842 -6.175 1.00 0.00 H new ATOM 0 HG3 LYS A 28 67.062 56.164 -7.077 1.00 0.00 H new ATOM 0 HD2 LYS A 28 65.471 56.864 -5.314 1.00 0.00 H new ATOM 0 HD3 LYS A 28 66.790 57.450 -4.319 1.00 0.00 H new ATOM 0 HE2 LYS A 28 65.897 59.421 -5.246 1.00 0.00 H new ATOM 0 HE3 LYS A 28 67.294 59.110 -6.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 65.814 59.351 -7.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 65.402 57.738 -7.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 64.474 59.004 -6.922 1.00 0.00 H new ATOM 438 N GLY A 29 70.028 52.886 -4.406 1.00 0.00 N ATOM 439 CA GLY A 29 70.523 51.866 -3.448 1.00 0.00 C ATOM 440 C GLY A 29 71.932 52.194 -2.932 1.00 0.00 C ATOM 441 O GLY A 29 72.080 52.796 -1.867 1.00 0.00 O ATOM 0 H GLY A 29 70.681 53.651 -4.576 1.00 0.00 H new ATOM 0 HA2 GLY A 29 69.836 51.797 -2.605 1.00 0.00 H new ATOM 0 HA3 GLY A 29 70.533 50.889 -3.932 1.00 0.00 H new ATOM 445 N ALA A 30 72.959 51.807 -3.704 1.00 0.00 N ATOM 446 CA ALA A 30 74.371 52.127 -3.381 1.00 0.00 C ATOM 447 C ALA A 30 74.792 53.574 -3.791 1.00 0.00 C ATOM 448 O ALA A 30 74.524 54.030 -4.908 1.00 0.00 O ATOM 449 CB ALA A 30 75.237 51.078 -4.103 1.00 0.00 C ATOM 0 H ALA A 30 72.844 51.269 -4.563 1.00 0.00 H new ATOM 0 HA ALA A 30 74.508 52.093 -2.300 1.00 0.00 H new ATOM 0 HB1 ALA A 30 76.290 51.271 -3.896 1.00 0.00 H new ATOM 0 HB2 ALA A 30 74.974 50.082 -3.748 1.00 0.00 H new ATOM 0 HB3 ALA A 30 75.061 51.138 -5.177 1.00 0.00 H new ATOM 455 N ILE A 31 75.495 54.275 -2.887 1.00 0.00 N ATOM 456 CA ILE A 31 76.050 55.635 -3.166 1.00 0.00 C ATOM 457 C ILE A 31 77.539 55.418 -3.611 1.00 0.00 C ATOM 458 O ILE A 31 78.430 55.236 -2.776 1.00 0.00 O ATOM 459 CB ILE A 31 75.855 56.593 -1.930 1.00 0.00 C ATOM 460 CG1 ILE A 31 74.369 56.747 -1.461 1.00 0.00 C ATOM 461 CG2 ILE A 31 76.431 58.010 -2.203 1.00 0.00 C ATOM 462 CD1 ILE A 31 74.181 57.099 0.026 1.00 0.00 C ATOM 0 H ILE A 31 75.700 53.931 -1.949 1.00 0.00 H new ATOM 0 HA ILE A 31 75.520 56.149 -3.968 1.00 0.00 H new ATOM 0 HB ILE A 31 76.407 56.104 -1.127 1.00 0.00 H new ATOM 0 HG12 ILE A 31 73.894 57.521 -2.063 1.00 0.00 H new ATOM 0 HG13 ILE A 31 73.842 55.815 -1.666 1.00 0.00 H new ATOM 0 HG21 ILE A 31 76.277 58.640 -1.327 1.00 0.00 H new ATOM 0 HG22 ILE A 31 77.498 57.935 -2.413 1.00 0.00 H new ATOM 0 HG23 ILE A 31 75.923 58.450 -3.061 1.00 0.00 H new ATOM 0 HD11 ILE A 31 73.117 57.183 0.248 1.00 0.00 H new ATOM 0 HD12 ILE A 31 74.620 56.316 0.644 1.00 0.00 H new ATOM 0 HD13 ILE A 31 74.672 58.048 0.240 1.00 0.00 H new ATOM 474 N ILE A 32 77.787 55.405 -4.934 1.00 0.00 N ATOM 475 CA ILE A 32 79.150 55.215 -5.521 1.00 0.00 C ATOM 476 C ILE A 32 79.284 56.157 -6.762 1.00 0.00 C ATOM 477 O ILE A 32 78.466 56.109 -7.690 1.00 0.00 O ATOM 478 CB ILE A 32 79.539 53.726 -5.872 1.00 0.00 C ATOM 479 CG1 ILE A 32 78.547 52.958 -6.802 1.00 0.00 C ATOM 480 CG2 ILE A 32 79.849 52.892 -4.604 1.00 0.00 C ATOM 481 CD1 ILE A 32 79.196 51.901 -7.717 1.00 0.00 C ATOM 0 H ILE A 32 77.056 55.525 -5.636 1.00 0.00 H new ATOM 0 HA ILE A 32 79.869 55.481 -4.746 1.00 0.00 H new ATOM 0 HB ILE A 32 80.446 53.842 -6.465 1.00 0.00 H new ATOM 0 HG12 ILE A 32 77.797 52.468 -6.182 1.00 0.00 H new ATOM 0 HG13 ILE A 32 78.022 53.682 -7.425 1.00 0.00 H new ATOM 0 HG21 ILE A 32 80.112 51.874 -4.893 1.00 0.00 H new ATOM 0 HG22 ILE A 32 80.683 53.343 -4.067 1.00 0.00 H new ATOM 0 HG23 ILE A 32 78.971 52.871 -3.959 1.00 0.00 H new ATOM 0 HD11 ILE A 32 78.427 51.423 -8.323 1.00 0.00 H new ATOM 0 HD12 ILE A 32 79.925 52.382 -8.369 1.00 0.00 H new ATOM 0 HD13 ILE A 32 79.696 51.149 -7.107 1.00 0.00 H new ATOM 493 N GLY A 33 80.329 57.003 -6.803 1.00 0.00 N ATOM 494 CA GLY A 33 80.584 57.891 -7.972 1.00 0.00 C ATOM 495 C GLY A 33 81.399 57.232 -9.103 1.00 0.00 C ATOM 496 O GLY A 33 82.598 57.483 -9.233 1.00 0.00 O ATOM 0 H GLY A 33 81.011 57.097 -6.050 1.00 0.00 H new ATOM 0 HA2 GLY A 33 79.628 58.224 -8.376 1.00 0.00 H new ATOM 0 HA3 GLY A 33 81.113 58.780 -7.629 1.00 0.00 H new ATOM 500 N LEU A 34 80.728 56.406 -9.918 1.00 0.00 N ATOM 501 CA LEU A 34 81.346 55.719 -11.085 1.00 0.00 C ATOM 502 C LEU A 34 80.444 56.010 -12.323 1.00 0.00 C ATOM 503 O LEU A 34 79.319 55.508 -12.422 1.00 0.00 O ATOM 504 CB LEU A 34 81.526 54.208 -10.742 1.00 0.00 C ATOM 505 CG LEU A 34 82.427 53.361 -11.689 1.00 0.00 C ATOM 506 CD1 LEU A 34 82.909 52.085 -10.972 1.00 0.00 C ATOM 507 CD2 LEU A 34 81.729 52.939 -12.997 1.00 0.00 C ATOM 0 H LEU A 34 79.739 56.188 -9.795 1.00 0.00 H new ATOM 0 HA LEU A 34 82.345 56.084 -11.324 1.00 0.00 H new ATOM 0 HB2 LEU A 34 81.936 54.138 -9.735 1.00 0.00 H new ATOM 0 HB3 LEU A 34 80.538 53.748 -10.717 1.00 0.00 H new ATOM 0 HG LEU A 34 83.263 54.010 -11.950 1.00 0.00 H new ATOM 0 HD11 LEU A 34 83.537 51.504 -11.647 1.00 0.00 H new ATOM 0 HD12 LEU A 34 83.484 52.360 -10.087 1.00 0.00 H new ATOM 0 HD13 LEU A 34 82.047 51.488 -10.674 1.00 0.00 H new ATOM 0 HD21 LEU A 34 82.418 52.353 -13.605 1.00 0.00 H new ATOM 0 HD22 LEU A 34 80.850 52.338 -12.763 1.00 0.00 H new ATOM 0 HD23 LEU A 34 81.424 53.828 -13.550 1.00 0.00 H new ATOM 519 N MET A 35 80.944 56.835 -13.258 1.00 0.00 N ATOM 520 CA MET A 35 80.211 57.202 -14.501 1.00 0.00 C ATOM 521 C MET A 35 81.172 56.985 -15.709 1.00 0.00 C ATOM 522 O MET A 35 82.182 57.682 -15.852 1.00 0.00 O ATOM 523 CB MET A 35 79.703 58.664 -14.363 1.00 0.00 C ATOM 524 CG MET A 35 78.675 59.111 -15.426 1.00 0.00 C ATOM 525 SD MET A 35 77.140 58.161 -15.307 1.00 0.00 S ATOM 526 CE MET A 35 76.225 59.098 -14.066 1.00 0.00 C ATOM 0 H MET A 35 81.864 57.270 -13.183 1.00 0.00 H new ATOM 0 HA MET A 35 79.333 56.578 -14.668 1.00 0.00 H new ATOM 0 HB2 MET A 35 79.255 58.784 -13.376 1.00 0.00 H new ATOM 0 HB3 MET A 35 80.561 59.335 -14.407 1.00 0.00 H new ATOM 0 HG2 MET A 35 78.458 60.172 -15.300 1.00 0.00 H new ATOM 0 HG3 MET A 35 79.103 58.989 -16.421 1.00 0.00 H new ATOM 0 HE1 MET A 35 75.258 58.625 -13.893 1.00 0.00 H new ATOM 0 HE2 MET A 35 76.791 59.118 -13.135 1.00 0.00 H new ATOM 0 HE3 MET A 35 76.072 60.118 -14.419 1.00 0.00 H new ATOM 536 N VAL A 36 80.870 55.992 -16.560 1.00 0.00 N ATOM 537 CA VAL A 36 81.674 55.685 -17.783 1.00 0.00 C ATOM 538 C VAL A 36 80.617 55.427 -18.903 1.00 0.00 C ATOM 539 O VAL A 36 79.971 54.374 -18.924 1.00 0.00 O ATOM 540 CB VAL A 36 82.673 54.489 -17.571 1.00 0.00 C ATOM 541 CG1 VAL A 36 83.476 54.131 -18.846 1.00 0.00 C ATOM 542 CG2 VAL A 36 83.714 54.720 -16.448 1.00 0.00 C ATOM 0 H VAL A 36 80.068 55.374 -16.433 1.00 0.00 H new ATOM 0 HA VAL A 36 82.336 56.508 -18.052 1.00 0.00 H new ATOM 0 HB VAL A 36 82.006 53.674 -17.291 1.00 0.00 H new ATOM 0 HG11 VAL A 36 84.146 53.299 -18.632 1.00 0.00 H new ATOM 0 HG12 VAL A 36 82.787 53.847 -19.642 1.00 0.00 H new ATOM 0 HG13 VAL A 36 84.060 54.995 -19.163 1.00 0.00 H new ATOM 0 HG21 VAL A 36 84.363 53.848 -16.368 1.00 0.00 H new ATOM 0 HG22 VAL A 36 84.314 55.599 -16.684 1.00 0.00 H new ATOM 0 HG23 VAL A 36 83.198 54.876 -15.500 1.00 0.00 H new ATOM 552 N GLY A 37 80.419 56.401 -19.810 1.00 0.00 N ATOM 553 CA GLY A 37 79.343 56.322 -20.837 1.00 0.00 C ATOM 554 C GLY A 37 77.997 56.920 -20.379 1.00 0.00 C ATOM 555 O GLY A 37 77.120 56.195 -19.907 1.00 0.00 O ATOM 0 H GLY A 37 80.982 57.250 -19.860 1.00 0.00 H new ATOM 0 HA2 GLY A 37 79.673 56.842 -21.736 1.00 0.00 H new ATOM 0 HA3 GLY A 37 79.191 55.278 -21.111 1.00 0.00 H new ATOM 559 N GLY A 38 77.841 58.239 -20.533 1.00 0.00 N ATOM 560 CA GLY A 38 76.594 58.939 -20.140 1.00 0.00 C ATOM 561 C GLY A 38 76.710 60.457 -20.339 1.00 0.00 C ATOM 562 O GLY A 38 76.432 60.967 -21.426 1.00 0.00 O ATOM 0 H GLY A 38 78.557 58.851 -20.926 1.00 0.00 H new ATOM 0 HA2 GLY A 38 75.761 58.557 -20.730 1.00 0.00 H new ATOM 0 HA3 GLY A 38 76.370 58.725 -19.095 1.00 0.00 H new ATOM 566 N VAL A 39 77.124 61.165 -19.281 1.00 0.00 N ATOM 567 CA VAL A 39 77.417 62.630 -19.336 1.00 0.00 C ATOM 568 C VAL A 39 78.738 62.804 -18.516 1.00 0.00 C ATOM 569 O VAL A 39 78.719 62.761 -17.280 1.00 0.00 O ATOM 570 CB VAL A 39 76.215 63.498 -18.811 1.00 0.00 C ATOM 571 CG1 VAL A 39 76.507 65.017 -18.812 1.00 0.00 C ATOM 572 CG2 VAL A 39 74.897 63.305 -19.602 1.00 0.00 C ATOM 0 H VAL A 39 77.270 60.754 -18.359 1.00 0.00 H new ATOM 0 HA VAL A 39 77.549 62.991 -20.356 1.00 0.00 H new ATOM 0 HB VAL A 39 76.092 63.130 -17.793 1.00 0.00 H new ATOM 0 HG11 VAL A 39 75.636 65.555 -18.438 1.00 0.00 H new ATOM 0 HG12 VAL A 39 77.364 65.223 -18.171 1.00 0.00 H new ATOM 0 HG13 VAL A 39 76.727 65.344 -19.828 1.00 0.00 H new ATOM 0 HG21 VAL A 39 74.120 63.939 -19.175 1.00 0.00 H new ATOM 0 HG22 VAL A 39 75.056 63.578 -20.645 1.00 0.00 H new ATOM 0 HG23 VAL A 39 74.587 62.262 -19.543 1.00 0.00 H new ATOM 582 N VAL A 40 79.880 62.937 -19.210 1.00 0.00 N ATOM 583 CA VAL A 40 81.213 63.133 -18.575 1.00 0.00 C ATOM 584 C VAL A 40 81.881 64.243 -19.431 1.00 0.00 C ATOM 585 O VAL A 40 81.953 65.401 -18.958 1.00 0.00 O ATOM 586 CB VAL A 40 82.047 61.802 -18.479 1.00 0.00 C ATOM 587 CG1 VAL A 40 83.460 61.999 -17.881 1.00 0.00 C ATOM 588 CG2 VAL A 40 81.371 60.679 -17.654 1.00 0.00 C ATOM 589 OXT VAL A 40 82.319 63.972 -20.576 1.00 0.00 O ATOM 0 H VAL A 40 79.915 62.913 -20.229 1.00 0.00 H new ATOM 0 HA VAL A 40 81.139 63.432 -17.530 1.00 0.00 H new ATOM 0 HB VAL A 40 82.112 61.500 -19.524 1.00 0.00 H new ATOM 0 HG11 VAL A 40 83.977 61.040 -17.845 1.00 0.00 H new ATOM 0 HG12 VAL A 40 84.025 62.693 -18.503 1.00 0.00 H new ATOM 0 HG13 VAL A 40 83.375 62.403 -16.872 1.00 0.00 H new ATOM 0 HG21 VAL A 40 82.015 59.800 -17.641 1.00 0.00 H new ATOM 0 HG22 VAL A 40 81.208 61.025 -16.633 1.00 0.00 H new ATOM 0 HG23 VAL A 40 80.414 60.421 -18.107 1.00 0.00 H new TER 599 VAL A 40 HETATM 600 CG1 23Y A 101 48.490 42.089 -0.347 1.00 0.00 C HETATM 601 CG9 23Y A 101 48.991 41.889 -1.654 1.00 0.00 C HETATM 602 CG8 23Y A 101 48.523 40.817 -2.428 1.00 0.00 C HETATM 603 OG2 23Y A 101 48.839 43.090 0.526 1.00 0.00 O HETATM 604 CG3 23Y A 101 47.916 43.018 1.656 1.00 0.00 C HETATM 605 CG5 23Y A 101 47.527 41.183 0.187 1.00 0.00 C HETATM 606 CG6 23Y A 101 47.085 40.053 -0.589 1.00 0.00 C HETATM 607 CG7 23Y A 101 47.596 39.925 -1.889 1.00 0.00 C HETATM 608 CG4 23Y A 101 47.215 41.617 1.622 1.00 0.00 C HETATM 609 CB1 23Y A 101 49.902 42.996 3.286 1.00 0.00 C HETATM 610 CB2 23Y A 101 50.485 43.308 4.513 1.00 0.00 C HETATM 611 CB3 23Y A 101 49.750 43.987 5.480 1.00 0.00 C HETATM 612 OB3 23Y A 101 50.326 44.317 6.679 1.00 0.00 O HETATM 613 CB4 23Y A 101 48.429 44.344 5.230 1.00 0.00 C HETATM 614 CB5 23Y A 101 47.844 44.036 4.002 1.00 0.00 C HETATM 615 CB6 23Y A 101 48.577 43.362 3.015 1.00 0.00 C HETATM 616 CC1 23Y A 101 45.420 41.155 3.370 1.00 0.00 C HETATM 617 CC2 23Y A 101 44.105 41.165 3.827 1.00 0.00 C HETATM 618 OC2 23Y A 101 43.808 40.697 5.076 1.00 0.00 O HETATM 619 CC3 23Y A 101 43.089 41.663 3.019 1.00 0.00 C HETATM 620 CC4 23Y A 101 43.385 42.162 1.755 1.00 0.00 C HETATM 621 OC4 23Y A 101 42.385 42.651 0.958 1.00 0.00 O HETATM 622 CC5 23Y A 101 44.699 42.163 1.297 1.00 0.00 C HETATM 623 CC6 23Y A 101 45.732 41.651 2.097 1.00 0.00 C HETATM 624 CD1 23Y A 101 46.106 39.023 0.000 1.00 0.00 C HETATM 625 CD2 23Y A 101 45.574 37.936 -0.594 1.00 0.00 C HETATM 626 CE1 23Y A 101 43.172 36.054 1.762 1.00 0.00 C HETATM 627 CE2 23Y A 101 42.788 34.994 0.943 1.00 0.00 C HETATM 628 OE2 23Y A 101 41.912 34.047 1.398 1.00 0.00 O HETATM 629 CE3 23Y A 101 43.295 34.892 -0.347 1.00 0.00 C HETATM 630 CE4 23Y A 101 44.190 35.845 -0.824 1.00 0.00 C HETATM 631 CE5 23Y A 101 44.590 36.917 -0.012 1.00 0.00 C HETATM 632 CE6 23Y A 101 44.067 37.010 1.289 1.00 0.00 C HETATM 633 CF5 23Y A 101 49.507 40.032 -6.800 1.00 0.00 C HETATM 634 OF 23Y A 101 49.436 41.244 -5.969 1.00 0.00 O HETATM 635 CF1 23Y A 101 49.866 41.231 -4.565 1.00 0.00 C HETATM 636 OF1 23Y A 101 48.879 40.532 -3.752 1.00 0.00 O HETATM 637 CF2 23Y A 101 51.268 40.578 -4.420 1.00 0.00 C HETATM 638 OF2 23Y A 101 52.272 41.466 -4.908 1.00 0.00 O HETATM 639 CF3 23Y A 101 51.367 39.221 -5.164 1.00 0.00 C HETATM 640 OF3 23Y A 101 50.620 38.239 -4.448 1.00 0.00 O HETATM 641 CF4 23Y A 101 50.853 39.265 -6.625 1.00 0.00 C HETATM 642 OF4 23Y A 101 51.848 39.860 -7.455 1.00 0.00 O HETATM 643 CF6 23Y A 101 48.257 39.145 -6.625 1.00 0.00 C HETATM 644 OF6 23Y A 101 47.077 39.894 -6.899 1.00 0.00 O HETATM 0 HOF4 23Y A 101 52.695 39.380 -7.345 1.00 0.00 H new HETATM 0 HOF3 23Y A 101 49.870 38.670 -3.988 1.00 0.00 H new HETATM 0 HOF2 23Y A 101 52.511 41.217 -5.825 1.00 0.00 H new HETATM 0 HOE2 23Y A 101 41.754 33.383 0.695 1.00 0.00 H new HETATM 0 HOC4 23Y A 101 42.765 42.961 0.110 1.00 0.00 H new HETATM 0 HOC2 23Y A 101 42.844 40.778 5.235 1.00 0.00 H new HETATM 0 HOB3 23Y A 101 49.637 44.644 7.294 1.00 0.00 H new HETATM 0 HF62 23Y A 101 48.315 38.287 -7.295 1.00 0.00 H new HETATM 0 HF61 23Y A 101 48.220 38.754 -5.608 1.00 0.00 H new HETATM 0 HCG9 23Y A 101 49.741 42.568 -2.060 1.00 0.00 H new HETATM 0 HCG7 23Y A 101 47.254 39.093 -2.504 1.00 0.00 H new HETATM 0 HCG4 23Y A 101 47.568 40.875 2.338 1.00 0.00 H new HETATM 0 HCG3 23Y A 101 47.156 43.793 1.554 1.00 0.00 H new HETATM 0 HCF6 23Y A 101 47.252 40.846 -6.748 1.00 0.00 H new HETATM 0 HCF5 23Y A 101 49.501 40.352 -7.842 1.00 0.00 H new HETATM 0 HCF4 23Y A 101 50.658 38.233 -6.916 1.00 0.00 H new HETATM 0 HCF3 23Y A 101 52.427 38.973 -5.209 1.00 0.00 H new HETATM 0 HCF2 23Y A 101 51.424 40.383 -3.359 1.00 0.00 H new HETATM 0 HCF1 23Y A 101 49.944 42.260 -4.213 1.00 0.00 H new HETATM 0 HCE6 23Y A 101 44.364 37.837 1.933 1.00 0.00 H new HETATM 0 HCE4 23Y A 101 44.583 35.758 -1.837 1.00 0.00 H new HETATM 0 HCE3 23Y A 101 42.991 34.064 -0.987 1.00 0.00 H new HETATM 0 HCE1 23Y A 101 42.772 36.135 2.773 1.00 0.00 H new HETATM 0 HCD2 23Y A 101 45.885 37.759 -1.624 1.00 0.00 H new HETATM 0 HCD1 23Y A 101 45.803 39.194 1.033 1.00 0.00 H new HETATM 0 HCC5 23Y A 101 44.928 42.564 0.310 1.00 0.00 H new HETATM 0 HCC3 23Y A 101 42.059 41.662 3.377 1.00 0.00 H new HETATM 0 HCC1 23Y A 101 46.212 40.759 4.006 1.00 0.00 H new HETATM 0 HCB5 23Y A 101 46.810 44.321 3.808 1.00 0.00 H new HETATM 0 HCB4 23Y A 101 47.851 44.864 5.994 1.00 0.00 H new HETATM 0 HCB2 23Y A 101 51.517 43.020 4.715 1.00 0.00 H new HETATM 0 HCB1 23Y A 101 50.481 42.463 2.532 1.00 0.00 H new HETATM 677 CG1 23Y A 102 70.559 55.959 8.157 1.00 0.00 C HETATM 678 CG9 23Y A 102 71.355 54.821 8.347 1.00 0.00 C HETATM 679 CG8 23Y A 102 71.688 54.006 7.272 1.00 0.00 C HETATM 680 OG2 23Y A 102 70.158 56.833 9.131 1.00 0.00 O HETATM 681 CG3 23Y A 102 69.532 57.958 8.455 1.00 0.00 C HETATM 682 CG5 23Y A 102 70.076 56.276 6.857 1.00 0.00 C HETATM 683 CG6 23Y A 102 70.385 55.421 5.736 1.00 0.00 C HETATM 684 CG7 23Y A 102 71.209 54.307 5.985 1.00 0.00 C HETATM 685 CG4 23Y A 102 69.195 57.523 6.988 1.00 0.00 C HETATM 686 CB1 23Y A 102 68.094 59.915 9.239 1.00 0.00 C HETATM 687 CB2 23Y A 102 67.023 60.450 9.951 1.00 0.00 C HETATM 688 CB3 23Y A 102 66.183 59.611 10.677 1.00 0.00 C HETATM 689 OB3 23Y A 102 65.134 60.145 11.378 1.00 0.00 O HETATM 690 CB4 23Y A 102 66.408 58.238 10.693 1.00 0.00 C HETATM 691 CB5 23Y A 102 67.478 57.700 9.978 1.00 0.00 C HETATM 692 CB6 23Y A 102 68.333 58.535 9.246 1.00 0.00 C HETATM 693 CC1 23Y A 102 70.616 59.123 5.525 1.00 0.00 C HETATM 694 CC2 23Y A 102 70.717 60.140 4.580 1.00 0.00 C HETATM 695 OC2 23Y A 102 71.945 60.567 4.152 1.00 0.00 O HETATM 696 CC3 23Y A 102 69.567 60.725 4.061 1.00 0.00 C HETATM 697 CC4 23Y A 102 68.313 60.295 4.485 1.00 0.00 C HETATM 698 OC4 23Y A 102 67.180 60.871 3.977 1.00 0.00 O HETATM 699 CC5 23Y A 102 68.208 59.276 5.426 1.00 0.00 C HETATM 700 CC6 23Y A 102 69.358 58.672 5.952 1.00 0.00 C HETATM 701 CD1 23Y A 102 69.805 55.720 4.342 1.00 0.00 C HETATM 702 CD2 23Y A 102 70.011 55.073 3.176 1.00 0.00 C HETATM 703 CE1 23Y A 102 68.093 56.752 0.278 1.00 0.00 C HETATM 704 CE2 23Y A 102 68.433 55.910 -0.779 1.00 0.00 C HETATM 705 OE2 23Y A 102 67.941 56.166 -2.028 1.00 0.00 O HETATM 706 CE3 23Y A 102 69.267 54.820 -0.562 1.00 0.00 C HETATM 707 CE4 23Y A 102 69.764 54.565 0.714 1.00 0.00 C HETATM 708 CE5 23Y A 102 69.432 55.401 1.792 1.00 0.00 C HETATM 709 CE6 23Y A 102 68.590 56.501 1.553 1.00 0.00 C HETATM 710 CF5 23Y A 102 72.010 49.841 5.636 1.00 0.00 C HETATM 711 OF 23Y A 102 71.785 51.145 6.241 1.00 0.00 O HETATM 712 CF1 23Y A 102 72.959 51.876 6.726 1.00 0.00 C HETATM 713 OF1 23Y A 102 72.494 52.919 7.620 1.00 0.00 O HETATM 714 CF2 23Y A 102 73.950 50.963 7.525 1.00 0.00 C HETATM 715 OF2 23Y A 102 75.150 50.762 6.778 1.00 0.00 O HETATM 716 CF3 23Y A 102 73.353 49.575 7.861 1.00 0.00 C HETATM 717 OF3 23Y A 102 72.340 49.767 8.840 1.00 0.00 O HETATM 718 CF4 23Y A 102 72.713 48.865 6.637 1.00 0.00 C HETATM 719 OF4 23Y A 102 73.731 48.150 5.942 1.00 0.00 O HETATM 720 CF6 23Y A 102 70.652 49.317 5.146 1.00 0.00 C HETATM 721 OF6 23Y A 102 70.100 50.223 4.197 1.00 0.00 O HETATM 0 HOF4 23Y A 102 74.180 47.536 6.560 1.00 0.00 H new HETATM 0 HOF3 23Y A 102 71.941 48.902 9.072 1.00 0.00 H new HETATM 0 HOF2 23Y A 102 75.077 49.935 6.257 1.00 0.00 H new HETATM 0 HOE2 23Y A 102 67.285 55.479 -2.268 1.00 0.00 H new HETATM 0 HOC4 23Y A 102 66.391 60.451 4.379 1.00 0.00 H new HETATM 0 HOC2 23Y A 102 71.831 61.281 3.491 1.00 0.00 H new HETATM 0 HOB3 23Y A 102 64.643 59.427 11.830 1.00 0.00 H new HETATM 0 HF62 23Y A 102 70.773 48.332 4.695 1.00 0.00 H new HETATM 0 HF61 23Y A 102 69.971 49.200 5.989 1.00 0.00 H new HETATM 0 HCG9 23Y A 102 71.715 54.574 9.345 1.00 0.00 H new HETATM 0 HCG7 23Y A 102 71.484 53.658 5.154 1.00 0.00 H new HETATM 0 HCG4 23Y A 102 68.153 57.287 6.773 1.00 0.00 H new HETATM 0 HCG3 23Y A 102 70.224 58.798 8.406 1.00 0.00 H new HETATM 0 HCF6 23Y A 102 70.430 51.128 4.378 1.00 0.00 H new HETATM 0 HCF5 23Y A 102 72.689 49.920 4.787 1.00 0.00 H new HETATM 0 HCF4 23Y A 102 71.939 48.203 7.025 1.00 0.00 H new HETATM 0 HCF3 23Y A 102 74.168 48.941 8.210 1.00 0.00 H new HETATM 0 HCF2 23Y A 102 74.154 51.484 8.460 1.00 0.00 H new HETATM 0 HCF1 23Y A 102 73.491 52.270 5.860 1.00 0.00 H new HETATM 0 HCE6 23Y A 102 68.324 57.165 2.376 1.00 0.00 H new HETATM 0 HCE4 23Y A 102 70.417 53.708 0.877 1.00 0.00 H new HETATM 0 HCE3 23Y A 102 69.533 54.164 -1.391 1.00 0.00 H new HETATM 0 HCE1 23Y A 102 67.438 57.606 0.106 1.00 0.00 H new HETATM 0 HCD2 23Y A 102 70.672 54.208 3.222 1.00 0.00 H new HETATM 0 HCD1 23Y A 102 69.132 56.576 4.289 1.00 0.00 H new HETATM 0 HCC5 23Y A 102 67.224 58.945 5.757 1.00 0.00 H new HETATM 0 HCC3 23Y A 102 69.648 61.521 3.321 1.00 0.00 H new HETATM 0 HCC1 23Y A 102 71.520 58.674 5.936 1.00 0.00 H new HETATM 0 HCB5 23Y A 102 67.650 56.624 9.989 1.00 0.00 H new HETATM 0 HCB4 23Y A 102 65.749 57.584 11.264 1.00 0.00 H new HETATM 0 HCB2 23Y A 102 66.843 61.525 9.940 1.00 0.00 H new HETATM 0 HCB1 23Y A 102 68.751 60.575 8.672 1.00 0.00 H new