USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=20 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= -0.0037 X(o=-0.0037,f=-0.31) 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+ 176:sc= 0 (180deg=-0.015) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 101 23Y OB3 : rot -54:sc= 1.15 USER MOD Single : A 101 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC4 : rot -130:sc= 0.166 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 -32:sc= 0.734 USER MOD Single : A 101 23Y OF6 : rot 180:sc= 0.678 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 180:sc= 0 USER MOD Single : A 102 23Y OF3 : rot -160:sc= 0 USER MOD Single : A 102 23Y OF4 : rot -26:sc= 0.334 USER MOD Single : A 102 23Y OF6 : rot 180:sc= 0.313 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 30.355 56.244 -5.593 1.00 0.00 N ATOM 2 CA ASP A 1 31.231 57.314 -5.068 1.00 0.00 C ATOM 3 C ASP A 1 31.362 57.145 -3.519 1.00 0.00 C ATOM 4 O ASP A 1 30.356 57.176 -2.802 1.00 0.00 O ATOM 5 CB ASP A 1 30.628 58.657 -5.538 1.00 0.00 C ATOM 6 CG ASP A 1 31.598 59.818 -5.374 1.00 0.00 C ATOM 7 OD1 ASP A 1 31.904 60.183 -4.223 1.00 0.00 O ATOM 8 OD2 ASP A 1 32.079 60.344 -6.398 1.00 0.00 O ATOM 0 H1 ASP A 1 30.261 56.347 -6.624 1.00 0.00 H new ATOM 0 H2 ASP A 1 30.771 55.316 -5.374 1.00 0.00 H new ATOM 0 H3 ASP A 1 29.416 56.316 -5.151 1.00 0.00 H new ATOM 0 HA ASP A 1 32.253 57.271 -5.445 1.00 0.00 H new ATOM 0 HB2 ASP A 1 30.338 58.575 -6.585 1.00 0.00 H new ATOM 0 HB3 ASP A 1 29.720 58.863 -4.971 1.00 0.00 H new ATOM 15 N ALA A 2 32.587 56.895 -3.026 1.00 0.00 N ATOM 16 CA ALA A 2 32.851 56.762 -1.572 1.00 0.00 C ATOM 17 C ALA A 2 33.106 58.134 -0.873 1.00 0.00 C ATOM 18 O ALA A 2 33.936 58.933 -1.318 1.00 0.00 O ATOM 19 CB ALA A 2 34.073 55.838 -1.424 1.00 0.00 C ATOM 0 H ALA A 2 33.415 56.780 -3.610 1.00 0.00 H new ATOM 0 HA ALA A 2 31.972 56.346 -1.080 1.00 0.00 H new ATOM 0 HB1 ALA A 2 34.306 55.710 -0.367 1.00 0.00 H new ATOM 0 HB2 ALA A 2 33.851 54.867 -1.867 1.00 0.00 H new ATOM 0 HB3 ALA A 2 34.929 56.282 -1.933 1.00 0.00 H new ATOM 25 N GLU A 3 32.410 58.362 0.251 1.00 0.00 N ATOM 26 CA GLU A 3 32.553 59.597 1.064 1.00 0.00 C ATOM 27 C GLU A 3 32.861 59.177 2.535 1.00 0.00 C ATOM 28 O GLU A 3 32.029 58.568 3.219 1.00 0.00 O ATOM 29 CB GLU A 3 31.250 60.421 0.904 1.00 0.00 C ATOM 30 CG GLU A 3 31.314 61.871 1.443 1.00 0.00 C ATOM 31 CD GLU A 3 29.987 62.604 1.322 1.00 0.00 C ATOM 32 OE1 GLU A 3 29.176 62.535 2.272 1.00 0.00 O ATOM 33 OE2 GLU A 3 29.758 63.266 0.289 1.00 0.00 O ATOM 0 H GLU A 3 31.731 57.701 0.629 1.00 0.00 H new ATOM 0 HA GLU A 3 33.377 60.231 0.738 1.00 0.00 H new ATOM 0 HB2 GLU A 3 30.989 60.455 -0.154 1.00 0.00 H new ATOM 0 HB3 GLU A 3 30.443 59.896 1.415 1.00 0.00 H new ATOM 0 HG2 GLU A 3 31.619 61.852 2.489 1.00 0.00 H new ATOM 0 HG3 GLU A 3 32.080 62.423 0.898 1.00 0.00 H new ATOM 40 N PHE A 4 34.075 59.489 3.017 1.00 0.00 N ATOM 41 CA PHE A 4 34.508 59.142 4.400 1.00 0.00 C ATOM 42 C PHE A 4 34.152 60.305 5.377 1.00 0.00 C ATOM 43 O PHE A 4 34.629 61.435 5.221 1.00 0.00 O ATOM 44 CB PHE A 4 36.031 58.825 4.429 1.00 0.00 C ATOM 45 CG PHE A 4 36.456 57.511 3.743 1.00 0.00 C ATOM 46 CD1 PHE A 4 36.491 56.311 4.463 1.00 0.00 C ATOM 47 CD2 PHE A 4 36.815 57.509 2.390 1.00 0.00 C ATOM 48 CE1 PHE A 4 36.878 55.127 3.837 1.00 0.00 C ATOM 49 CE2 PHE A 4 37.199 56.324 1.766 1.00 0.00 C ATOM 50 CZ PHE A 4 37.231 55.135 2.490 1.00 0.00 C ATOM 0 H PHE A 4 34.784 59.983 2.475 1.00 0.00 H new ATOM 0 HA PHE A 4 33.977 58.248 4.727 1.00 0.00 H new ATOM 0 HB2 PHE A 4 36.564 59.649 3.955 1.00 0.00 H new ATOM 0 HB3 PHE A 4 36.356 58.792 5.469 1.00 0.00 H new ATOM 0 HD1 PHE A 4 36.217 56.302 5.508 1.00 0.00 H new ATOM 0 HD2 PHE A 4 36.794 58.430 1.827 1.00 0.00 H new ATOM 0 HE1 PHE A 4 36.904 54.204 4.397 1.00 0.00 H new ATOM 0 HE2 PHE A 4 37.472 56.328 0.721 1.00 0.00 H new ATOM 0 HZ PHE A 4 37.530 54.217 2.006 1.00 0.00 H new ATOM 60 N ARG A 5 33.324 60.017 6.396 1.00 0.00 N ATOM 61 CA ARG A 5 32.966 61.013 7.445 1.00 0.00 C ATOM 62 C ARG A 5 34.008 60.970 8.606 1.00 0.00 C ATOM 63 O ARG A 5 34.194 59.939 9.261 1.00 0.00 O ATOM 64 CB ARG A 5 31.522 60.758 7.961 1.00 0.00 C ATOM 65 CG ARG A 5 30.393 61.113 6.960 1.00 0.00 C ATOM 66 CD ARG A 5 28.990 60.809 7.520 1.00 0.00 C ATOM 67 NE ARG A 5 27.943 61.216 6.537 1.00 0.00 N ATOM 68 CZ ARG A 5 27.258 60.404 5.729 1.00 0.00 C ATOM 69 NH1 ARG A 5 27.409 59.103 5.697 1.00 0.00 N ATOM 70 NH2 ARG A 5 26.387 60.936 4.921 1.00 0.00 N ATOM 0 H ARG A 5 32.885 59.105 6.524 1.00 0.00 H new ATOM 0 HA ARG A 5 32.990 62.013 7.012 1.00 0.00 H new ATOM 0 HB2 ARG A 5 31.430 59.706 8.230 1.00 0.00 H new ATOM 0 HB3 ARG A 5 31.372 61.335 8.873 1.00 0.00 H new ATOM 0 HG2 ARG A 5 30.457 62.171 6.705 1.00 0.00 H new ATOM 0 HG3 ARG A 5 30.541 60.553 6.037 1.00 0.00 H new ATOM 0 HD2 ARG A 5 28.900 59.745 7.738 1.00 0.00 H new ATOM 0 HD3 ARG A 5 28.843 61.341 8.460 1.00 0.00 H new ATOM 0 HE ARG A 5 27.730 62.212 6.477 1.00 0.00 H new ATOM 0 HH11 ARG A 5 28.084 58.653 6.315 1.00 0.00 H new ATOM 0 HH12 ARG A 5 26.852 58.541 5.054 1.00 0.00 H new ATOM 0 HH21 ARG A 5 26.244 61.946 4.918 1.00 0.00 H new ATOM 0 HH22 ARG A 5 25.847 60.343 4.291 1.00 0.00 H new ATOM 84 N HIS A 6 34.685 62.104 8.841 1.00 0.00 N ATOM 85 CA HIS A 6 35.674 62.252 9.943 1.00 0.00 C ATOM 86 C HIS A 6 35.026 63.018 11.137 1.00 0.00 C ATOM 87 O HIS A 6 34.569 64.155 10.977 1.00 0.00 O ATOM 88 CB HIS A 6 36.922 63.014 9.417 1.00 0.00 C ATOM 89 CG HIS A 6 37.823 62.216 8.476 1.00 0.00 C ATOM 90 ND1 HIS A 6 38.861 61.407 8.916 1.00 0.00 N ATOM 91 CD2 HIS A 6 37.736 62.200 7.073 1.00 0.00 C ATOM 92 CE1 HIS A 6 39.322 60.965 7.702 1.00 0.00 C ATOM 93 NE2 HIS A 6 38.715 61.379 6.545 1.00 0.00 N ATOM 0 H HIS A 6 34.570 62.948 8.280 1.00 0.00 H new ATOM 0 HA HIS A 6 35.983 61.267 10.293 1.00 0.00 H new ATOM 0 HB2 HIS A 6 36.587 63.912 8.899 1.00 0.00 H new ATOM 0 HB3 HIS A 6 37.515 63.341 10.271 1.00 0.00 H new ATOM 0 HD2 HIS A 6 37.010 62.749 6.492 1.00 0.00 H new ATOM 0 HE1 HIS A 6 40.164 60.290 7.658 1.00 0.00 H new ATOM 0 HE2 HIS A 6 38.925 61.148 5.574 1.00 0.00 H new ATOM 101 N ASP A 7 35.025 62.396 12.326 1.00 0.00 N ATOM 102 CA ASP A 7 34.422 62.991 13.558 1.00 0.00 C ATOM 103 C ASP A 7 35.416 62.929 14.767 1.00 0.00 C ATOM 104 O ASP A 7 35.787 63.980 15.297 1.00 0.00 O ATOM 105 CB ASP A 7 33.034 62.352 13.856 1.00 0.00 C ATOM 106 CG ASP A 7 31.910 62.761 12.900 1.00 0.00 C ATOM 107 OD1 ASP A 7 31.345 63.861 13.079 1.00 0.00 O ATOM 108 OD2 ASP A 7 31.580 61.983 11.977 1.00 0.00 O ATOM 0 H ASP A 7 35.435 61.474 12.474 1.00 0.00 H new ATOM 0 HA ASP A 7 34.239 64.051 13.384 1.00 0.00 H new ATOM 0 HB2 ASP A 7 33.137 61.267 13.827 1.00 0.00 H new ATOM 0 HB3 ASP A 7 32.740 62.617 14.872 1.00 0.00 H new ATOM 113 N SER A 8 35.859 61.728 15.202 1.00 0.00 N ATOM 114 CA SER A 8 36.824 61.570 16.329 1.00 0.00 C ATOM 115 C SER A 8 37.933 60.541 15.955 1.00 0.00 C ATOM 116 O SER A 8 37.644 59.393 15.597 1.00 0.00 O ATOM 117 CB SER A 8 36.090 61.125 17.616 1.00 0.00 C ATOM 118 OG SER A 8 35.181 62.130 18.069 1.00 0.00 O ATOM 0 H SER A 8 35.564 60.843 14.789 1.00 0.00 H new ATOM 0 HA SER A 8 37.294 62.536 16.516 1.00 0.00 H new ATOM 0 HB2 SER A 8 35.547 60.199 17.426 1.00 0.00 H new ATOM 0 HB3 SER A 8 36.819 60.912 18.398 1.00 0.00 H new ATOM 0 HG SER A 8 34.730 61.821 18.882 1.00 0.00 H new ATOM 124 N GLY A 9 39.206 60.950 16.063 1.00 0.00 N ATOM 125 CA GLY A 9 40.357 60.078 15.715 1.00 0.00 C ATOM 126 C GLY A 9 41.597 60.889 15.309 1.00 0.00 C ATOM 127 O GLY A 9 41.866 61.064 14.120 1.00 0.00 O ATOM 0 H GLY A 9 39.473 61.879 16.388 1.00 0.00 H new ATOM 0 HA2 GLY A 9 40.602 59.445 16.568 1.00 0.00 H new ATOM 0 HA3 GLY A 9 40.074 59.415 14.897 1.00 0.00 H new ATOM 131 N TYR A 10 42.352 61.373 16.304 1.00 0.00 N ATOM 132 CA TYR A 10 43.608 62.137 16.068 1.00 0.00 C ATOM 133 C TYR A 10 44.834 61.174 15.969 1.00 0.00 C ATOM 134 O TYR A 10 45.086 60.377 16.880 1.00 0.00 O ATOM 135 CB TYR A 10 43.826 63.182 17.203 1.00 0.00 C ATOM 136 CG TYR A 10 42.873 64.388 17.191 1.00 0.00 C ATOM 137 CD1 TYR A 10 43.194 65.539 16.462 1.00 0.00 C ATOM 138 CD2 TYR A 10 41.675 64.345 17.911 1.00 0.00 C ATOM 139 CE1 TYR A 10 42.326 66.630 16.455 1.00 0.00 C ATOM 140 CE2 TYR A 10 40.807 65.434 17.896 1.00 0.00 C ATOM 141 CZ TYR A 10 41.135 66.576 17.172 1.00 0.00 C ATOM 142 OH TYR A 10 40.284 67.648 17.168 1.00 0.00 O ATOM 0 H TYR A 10 42.122 61.254 17.291 1.00 0.00 H new ATOM 0 HA TYR A 10 43.514 62.666 15.119 1.00 0.00 H new ATOM 0 HB2 TYR A 10 43.728 62.674 18.163 1.00 0.00 H new ATOM 0 HB3 TYR A 10 44.850 63.551 17.140 1.00 0.00 H new ATOM 0 HD1 TYR A 10 44.117 65.582 15.903 1.00 0.00 H new ATOM 0 HD2 TYR A 10 41.422 63.463 18.481 1.00 0.00 H new ATOM 0 HE1 TYR A 10 42.578 67.517 15.893 1.00 0.00 H new ATOM 0 HE2 TYR A 10 39.879 65.392 18.447 1.00 0.00 H new ATOM 0 HH TYR A 10 39.499 67.444 17.718 1.00 0.00 H new ATOM 152 N GLU A 11 45.607 61.301 14.880 1.00 0.00 N ATOM 153 CA GLU A 11 46.928 60.607 14.722 1.00 0.00 C ATOM 154 C GLU A 11 48.192 61.389 15.244 1.00 0.00 C ATOM 155 O GLU A 11 49.304 60.867 15.163 1.00 0.00 O ATOM 156 CB GLU A 11 47.099 60.256 13.216 1.00 0.00 C ATOM 157 CG GLU A 11 46.201 59.113 12.679 1.00 0.00 C ATOM 158 CD GLU A 11 46.420 58.826 11.204 1.00 0.00 C ATOM 159 OE1 GLU A 11 45.894 59.581 10.359 1.00 0.00 O ATOM 160 OE2 GLU A 11 47.115 57.839 10.887 1.00 0.00 O ATOM 0 H GLU A 11 45.351 61.880 14.080 1.00 0.00 H new ATOM 0 HA GLU A 11 46.890 59.725 15.361 1.00 0.00 H new ATOM 0 HB2 GLU A 11 46.901 61.153 12.629 1.00 0.00 H new ATOM 0 HB3 GLU A 11 48.140 59.985 13.042 1.00 0.00 H new ATOM 0 HG2 GLU A 11 46.396 58.206 13.252 1.00 0.00 H new ATOM 0 HG3 GLU A 11 45.155 59.374 12.841 1.00 0.00 H new ATOM 167 N VAL A 12 48.045 62.620 15.763 1.00 0.00 N ATOM 168 CA VAL A 12 49.154 63.456 16.304 1.00 0.00 C ATOM 169 C VAL A 12 48.507 64.436 17.337 1.00 0.00 C ATOM 170 O VAL A 12 47.622 65.225 16.984 1.00 0.00 O ATOM 171 CB VAL A 12 50.019 64.218 15.230 1.00 0.00 C ATOM 172 CG1 VAL A 12 51.038 63.313 14.502 1.00 0.00 C ATOM 173 CG2 VAL A 12 49.219 65.011 14.168 1.00 0.00 C ATOM 0 H VAL A 12 47.137 63.080 15.824 1.00 0.00 H new ATOM 0 HA VAL A 12 49.887 62.795 16.766 1.00 0.00 H new ATOM 0 HB VAL A 12 50.548 64.943 15.849 1.00 0.00 H new ATOM 0 HG11 VAL A 12 51.598 63.905 13.778 1.00 0.00 H new ATOM 0 HG12 VAL A 12 51.727 62.883 15.229 1.00 0.00 H new ATOM 0 HG13 VAL A 12 50.509 62.512 13.985 1.00 0.00 H new ATOM 0 HG21 VAL A 12 49.910 65.496 13.479 1.00 0.00 H new ATOM 0 HG22 VAL A 12 48.574 64.329 13.614 1.00 0.00 H new ATOM 0 HG23 VAL A 12 48.608 65.767 14.662 1.00 0.00 H new ATOM 183 N HIS A 13 48.934 64.392 18.612 1.00 0.00 N ATOM 184 CA HIS A 13 48.459 65.352 19.651 1.00 0.00 C ATOM 185 C HIS A 13 49.669 66.110 20.283 1.00 0.00 C ATOM 186 O HIS A 13 49.910 67.261 19.912 1.00 0.00 O ATOM 187 CB HIS A 13 47.486 64.616 20.615 1.00 0.00 C ATOM 188 CG HIS A 13 46.736 65.553 21.559 1.00 0.00 C ATOM 189 ND1 HIS A 13 47.255 65.994 22.768 1.00 0.00 N ATOM 190 CD2 HIS A 13 45.464 66.105 21.329 1.00 0.00 C ATOM 191 CE1 HIS A 13 46.214 66.785 23.177 1.00 0.00 C ATOM 192 NE2 HIS A 13 45.102 66.919 22.387 1.00 0.00 N ATOM 0 H HIS A 13 49.606 63.707 18.957 1.00 0.00 H new ATOM 0 HA HIS A 13 47.861 66.160 19.230 1.00 0.00 H new ATOM 0 HB2 HIS A 13 46.763 64.051 20.027 1.00 0.00 H new ATOM 0 HB3 HIS A 13 48.050 63.894 21.205 1.00 0.00 H new ATOM 0 HD2 HIS A 13 44.858 65.921 20.454 1.00 0.00 H new ATOM 0 HE1 HIS A 13 46.270 67.303 24.123 1.00 0.00 H new ATOM 0 HE2 HIS A 13 44.252 67.463 22.536 1.00 0.00 H new ATOM 200 N HIS A 14 50.435 65.487 21.200 1.00 0.00 N ATOM 201 CA HIS A 14 51.672 66.094 21.765 1.00 0.00 C ATOM 202 C HIS A 14 52.785 65.001 21.827 1.00 0.00 C ATOM 203 O HIS A 14 53.012 64.366 22.862 1.00 0.00 O ATOM 204 CB HIS A 14 51.328 66.774 23.121 1.00 0.00 C ATOM 205 CG HIS A 14 52.435 67.669 23.681 1.00 0.00 C ATOM 206 ND1 HIS A 14 52.574 69.014 23.362 1.00 0.00 N ATOM 207 CD2 HIS A 14 53.442 67.263 24.574 1.00 0.00 C ATOM 208 CE1 HIS A 14 53.682 69.305 24.117 1.00 0.00 C ATOM 209 NE2 HIS A 14 54.278 68.327 24.868 1.00 0.00 N ATOM 0 H HIS A 14 50.224 64.561 21.571 1.00 0.00 H new ATOM 0 HA HIS A 14 52.073 66.888 21.135 1.00 0.00 H new ATOM 0 HB2 HIS A 14 50.425 67.371 22.995 1.00 0.00 H new ATOM 0 HB3 HIS A 14 51.099 66.000 23.853 1.00 0.00 H new ATOM 0 HD2 HIS A 14 53.548 66.265 24.973 1.00 0.00 H new ATOM 0 HE1 HIS A 14 54.085 70.307 24.119 1.00 0.00 H new ATOM 0 HE2 HIS A 14 55.100 68.370 25.470 1.00 0.00 H new ATOM 217 N GLN A 15 53.478 64.786 20.695 1.00 0.00 N ATOM 218 CA GLN A 15 54.625 63.844 20.601 1.00 0.00 C ATOM 219 C GLN A 15 55.588 64.340 19.479 1.00 0.00 C ATOM 220 O GLN A 15 55.187 64.474 18.317 1.00 0.00 O ATOM 221 CB GLN A 15 54.184 62.354 20.477 1.00 0.00 C ATOM 222 CG GLN A 15 53.379 61.887 19.232 1.00 0.00 C ATOM 223 CD GLN A 15 52.993 60.404 19.322 1.00 0.00 C ATOM 224 OE1 GLN A 15 52.090 60.011 20.050 1.00 0.00 O ATOM 225 NE2 GLN A 15 53.670 59.521 18.632 1.00 0.00 N ATOM 0 H GLN A 15 53.265 65.257 19.816 1.00 0.00 H new ATOM 0 HA GLN A 15 55.181 63.850 21.538 1.00 0.00 H new ATOM 0 HB2 GLN A 15 55.085 61.743 20.529 1.00 0.00 H new ATOM 0 HB3 GLN A 15 53.587 62.117 21.358 1.00 0.00 H new ATOM 0 HG2 GLN A 15 52.477 62.491 19.135 1.00 0.00 H new ATOM 0 HG3 GLN A 15 53.972 62.054 18.333 1.00 0.00 H new ATOM 0 HE21 GLN A 15 54.427 59.824 18.019 1.00 0.00 H new ATOM 0 HE22 GLN A 15 53.441 58.530 18.708 1.00 0.00 H new ATOM 234 N LYS A 16 56.862 64.632 19.818 1.00 0.00 N ATOM 235 CA LYS A 16 57.856 65.171 18.839 1.00 0.00 C ATOM 236 C LYS A 16 58.481 64.033 17.948 1.00 0.00 C ATOM 237 O LYS A 16 59.614 63.589 18.149 1.00 0.00 O ATOM 238 CB LYS A 16 58.863 66.050 19.645 1.00 0.00 C ATOM 239 CG LYS A 16 59.790 66.957 18.791 1.00 0.00 C ATOM 240 CD LYS A 16 60.828 67.780 19.599 1.00 0.00 C ATOM 241 CE LYS A 16 60.339 69.072 20.295 1.00 0.00 C ATOM 242 NZ LYS A 16 60.164 70.196 19.329 1.00 0.00 N ATOM 0 H LYS A 16 57.235 64.507 20.759 1.00 0.00 H new ATOM 0 HA LYS A 16 57.390 65.813 18.092 1.00 0.00 H new ATOM 0 HB2 LYS A 16 58.299 66.681 20.332 1.00 0.00 H new ATOM 0 HB3 LYS A 16 59.486 65.394 20.253 1.00 0.00 H new ATOM 0 HG2 LYS A 16 60.323 66.333 18.073 1.00 0.00 H new ATOM 0 HG3 LYS A 16 59.170 67.646 18.217 1.00 0.00 H new ATOM 0 HD2 LYS A 16 61.251 67.128 20.363 1.00 0.00 H new ATOM 0 HD3 LYS A 16 61.640 68.050 18.924 1.00 0.00 H new ATOM 0 HE2 LYS A 16 59.392 68.876 20.799 1.00 0.00 H new ATOM 0 HE3 LYS A 16 61.055 69.363 21.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 59.835 71.042 19.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 61.073 70.401 18.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 59.462 69.929 18.610 1.00 0.00 H new ATOM 256 N LEU A 17 57.691 63.577 16.961 1.00 0.00 N ATOM 257 CA LEU A 17 58.057 62.523 15.974 1.00 0.00 C ATOM 258 C LEU A 17 56.962 62.513 14.858 1.00 0.00 C ATOM 259 O LEU A 17 55.759 62.603 15.137 1.00 0.00 O ATOM 260 CB LEU A 17 58.324 61.081 16.532 1.00 0.00 C ATOM 261 CG LEU A 17 57.190 60.298 17.260 1.00 0.00 C ATOM 262 CD1 LEU A 17 57.399 58.773 17.161 1.00 0.00 C ATOM 263 CD2 LEU A 17 57.105 60.673 18.749 1.00 0.00 C ATOM 0 H LEU A 17 56.748 63.937 16.816 1.00 0.00 H new ATOM 0 HA LEU A 17 59.039 62.799 15.589 1.00 0.00 H new ATOM 0 HB2 LEU A 17 58.654 60.467 15.694 1.00 0.00 H new ATOM 0 HB3 LEU A 17 59.163 61.153 17.225 1.00 0.00 H new ATOM 0 HG LEU A 17 56.263 60.576 16.759 1.00 0.00 H new ATOM 0 HD11 LEU A 17 56.589 58.260 17.680 1.00 0.00 H new ATOM 0 HD12 LEU A 17 57.405 58.474 16.113 1.00 0.00 H new ATOM 0 HD13 LEU A 17 58.351 58.506 17.620 1.00 0.00 H new ATOM 0 HD21 LEU A 17 56.303 60.106 19.222 1.00 0.00 H new ATOM 0 HD22 LEU A 17 58.051 60.439 19.238 1.00 0.00 H new ATOM 0 HD23 LEU A 17 56.901 61.739 18.845 1.00 0.00 H new ATOM 275 N VAL A 18 57.368 62.364 13.583 1.00 0.00 N ATOM 276 CA VAL A 18 56.410 62.230 12.443 1.00 0.00 C ATOM 277 C VAL A 18 55.771 60.794 12.437 1.00 0.00 C ATOM 278 O VAL A 18 56.389 59.818 12.001 1.00 0.00 O ATOM 279 CB VAL A 18 57.084 62.737 11.118 1.00 0.00 C ATOM 280 CG1 VAL A 18 58.267 61.900 10.576 1.00 0.00 C ATOM 281 CG2 VAL A 18 56.072 62.955 9.972 1.00 0.00 C ATOM 0 H VAL A 18 58.349 62.332 13.305 1.00 0.00 H new ATOM 0 HA VAL A 18 55.545 62.884 12.554 1.00 0.00 H new ATOM 0 HB VAL A 18 57.505 63.688 11.445 1.00 0.00 H new ATOM 0 HG11 VAL A 18 58.644 62.354 9.659 1.00 0.00 H new ATOM 0 HG12 VAL A 18 59.063 61.871 11.320 1.00 0.00 H new ATOM 0 HG13 VAL A 18 57.929 60.885 10.366 1.00 0.00 H new ATOM 0 HG21 VAL A 18 56.598 63.305 9.084 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.568 62.015 9.748 1.00 0.00 H new ATOM 0 HG23 VAL A 18 55.335 63.699 10.274 1.00 0.00 H new ATOM 291 N PHE A 19 54.547 60.673 12.995 1.00 0.00 N ATOM 292 CA PHE A 19 53.871 59.363 13.219 1.00 0.00 C ATOM 293 C PHE A 19 53.576 58.577 11.898 1.00 0.00 C ATOM 294 O PHE A 19 53.097 59.139 10.908 1.00 0.00 O ATOM 295 CB PHE A 19 52.572 59.633 14.038 1.00 0.00 C ATOM 296 CG PHE A 19 51.843 58.383 14.576 1.00 0.00 C ATOM 297 CD1 PHE A 19 52.252 57.789 15.775 1.00 0.00 C ATOM 298 CD2 PHE A 19 50.761 57.835 13.877 1.00 0.00 C ATOM 299 CE1 PHE A 19 51.582 56.673 16.275 1.00 0.00 C ATOM 300 CE2 PHE A 19 50.097 56.714 14.372 1.00 0.00 C ATOM 301 CZ PHE A 19 50.504 56.137 15.573 1.00 0.00 C ATOM 0 H PHE A 19 53.996 61.474 13.304 1.00 0.00 H new ATOM 0 HA PHE A 19 54.545 58.711 13.775 1.00 0.00 H new ATOM 0 HB2 PHE A 19 52.825 60.274 14.882 1.00 0.00 H new ATOM 0 HB3 PHE A 19 51.879 60.192 13.409 1.00 0.00 H new ATOM 0 HD1 PHE A 19 53.092 58.198 16.317 1.00 0.00 H new ATOM 0 HD2 PHE A 19 50.439 58.283 12.949 1.00 0.00 H new ATOM 0 HE1 PHE A 19 51.898 56.225 17.205 1.00 0.00 H new ATOM 0 HE2 PHE A 19 49.267 56.293 13.825 1.00 0.00 H new ATOM 0 HZ PHE A 19 49.984 55.274 15.960 1.00 0.00 H new ATOM 311 N PHE A 20 53.839 57.261 11.916 1.00 0.00 N ATOM 312 CA PHE A 20 53.525 56.367 10.770 1.00 0.00 C ATOM 313 C PHE A 20 52.077 55.805 10.919 1.00 0.00 C ATOM 314 O PHE A 20 51.772 55.072 11.866 1.00 0.00 O ATOM 315 CB PHE A 20 54.575 55.224 10.678 1.00 0.00 C ATOM 316 CG PHE A 20 55.980 55.650 10.211 1.00 0.00 C ATOM 317 CD1 PHE A 20 56.298 55.666 8.848 1.00 0.00 C ATOM 318 CD2 PHE A 20 56.952 56.022 11.146 1.00 0.00 C ATOM 319 CE1 PHE A 20 57.571 56.049 8.428 1.00 0.00 C ATOM 320 CE2 PHE A 20 58.223 56.408 10.724 1.00 0.00 C ATOM 321 CZ PHE A 20 58.531 56.419 9.366 1.00 0.00 C ATOM 0 H PHE A 20 54.269 56.784 12.708 1.00 0.00 H new ATOM 0 HA PHE A 20 53.573 56.936 9.841 1.00 0.00 H new ATOM 0 HB2 PHE A 20 54.663 54.756 11.658 1.00 0.00 H new ATOM 0 HB3 PHE A 20 54.199 54.463 9.994 1.00 0.00 H new ATOM 0 HD1 PHE A 20 55.554 55.381 8.119 1.00 0.00 H new ATOM 0 HD2 PHE A 20 56.716 56.010 12.200 1.00 0.00 H new ATOM 0 HE1 PHE A 20 57.812 56.059 7.375 1.00 0.00 H new ATOM 0 HE2 PHE A 20 58.968 56.698 11.450 1.00 0.00 H new ATOM 0 HZ PHE A 20 59.517 56.715 9.040 1.00 0.00 H new ATOM 331 N ALA A 21 51.200 56.137 9.959 1.00 0.00 N ATOM 332 CA ALA A 21 49.815 55.598 9.905 1.00 0.00 C ATOM 333 C ALA A 21 49.727 54.074 9.554 1.00 0.00 C ATOM 334 O ALA A 21 50.636 53.518 8.923 1.00 0.00 O ATOM 335 CB ALA A 21 49.097 56.474 8.860 1.00 0.00 C ATOM 0 H ALA A 21 51.420 56.781 9.199 1.00 0.00 H new ATOM 0 HA ALA A 21 49.350 55.646 10.890 1.00 0.00 H new ATOM 0 HB1 ALA A 21 48.063 56.144 8.757 1.00 0.00 H new ATOM 0 HB2 ALA A 21 49.115 57.515 9.184 1.00 0.00 H new ATOM 0 HB3 ALA A 21 49.604 56.384 7.900 1.00 0.00 H new ATOM 341 N GLU A 22 48.626 53.395 9.943 1.00 0.00 N ATOM 342 CA GLU A 22 48.437 51.934 9.663 1.00 0.00 C ATOM 343 C GLU A 22 48.050 51.572 8.176 1.00 0.00 C ATOM 344 O GLU A 22 47.001 50.999 7.872 1.00 0.00 O ATOM 345 CB GLU A 22 47.568 51.296 10.788 1.00 0.00 C ATOM 346 CG GLU A 22 46.059 51.650 10.874 1.00 0.00 C ATOM 347 CD GLU A 22 45.330 50.940 12.012 1.00 0.00 C ATOM 348 OE1 GLU A 22 45.056 49.727 11.886 1.00 0.00 O ATOM 349 OE2 GLU A 22 45.019 51.596 13.027 1.00 0.00 O ATOM 0 H GLU A 22 47.851 53.823 10.450 1.00 0.00 H new ATOM 0 HA GLU A 22 49.413 51.450 9.711 1.00 0.00 H new ATOM 0 HB2 GLU A 22 47.646 50.213 10.688 1.00 0.00 H new ATOM 0 HB3 GLU A 22 48.022 51.561 11.743 1.00 0.00 H new ATOM 0 HG2 GLU A 22 45.954 52.727 11.002 1.00 0.00 H new ATOM 0 HG3 GLU A 22 45.579 51.393 9.930 1.00 0.00 H new ATOM 356 N ASP A 23 48.981 51.888 7.260 1.00 0.00 N ATOM 357 CA ASP A 23 48.933 51.537 5.818 1.00 0.00 C ATOM 358 C ASP A 23 50.416 51.640 5.330 1.00 0.00 C ATOM 359 O ASP A 23 50.934 52.728 5.049 1.00 0.00 O ATOM 360 CB ASP A 23 47.959 52.454 5.029 1.00 0.00 C ATOM 361 CG ASP A 23 47.680 51.974 3.603 1.00 0.00 C ATOM 362 OD1 ASP A 23 46.820 51.085 3.430 1.00 0.00 O ATOM 363 OD2 ASP A 23 48.323 52.475 2.657 1.00 0.00 O ATOM 0 H ASP A 23 49.820 52.413 7.505 1.00 0.00 H new ATOM 0 HA ASP A 23 48.537 50.536 5.648 1.00 0.00 H new ATOM 0 HB2 ASP A 23 47.016 52.519 5.572 1.00 0.00 H new ATOM 0 HB3 ASP A 23 48.374 53.461 4.989 1.00 0.00 H new ATOM 368 N VAL A 24 51.126 50.502 5.312 1.00 0.00 N ATOM 369 CA VAL A 24 52.557 50.436 4.891 1.00 0.00 C ATOM 370 C VAL A 24 52.665 49.107 4.082 1.00 0.00 C ATOM 371 O VAL A 24 52.673 48.011 4.654 1.00 0.00 O ATOM 372 CB VAL A 24 53.573 50.524 6.090 1.00 0.00 C ATOM 373 CG1 VAL A 24 55.052 50.465 5.634 1.00 0.00 C ATOM 374 CG2 VAL A 24 53.440 51.794 6.968 1.00 0.00 C ATOM 0 H VAL A 24 50.738 49.599 5.585 1.00 0.00 H new ATOM 0 HA VAL A 24 52.837 51.300 4.288 1.00 0.00 H new ATOM 0 HB VAL A 24 53.303 49.649 6.681 1.00 0.00 H new ATOM 0 HG11 VAL A 24 55.704 50.530 6.505 1.00 0.00 H new ATOM 0 HG12 VAL A 24 55.235 49.525 5.113 1.00 0.00 H new ATOM 0 HG13 VAL A 24 55.259 51.298 4.962 1.00 0.00 H new ATOM 0 HG21 VAL A 24 54.181 51.764 7.766 1.00 0.00 H new ATOM 0 HG22 VAL A 24 53.604 52.680 6.354 1.00 0.00 H new ATOM 0 HG23 VAL A 24 52.441 51.833 7.402 1.00 0.00 H new ATOM 384 N GLY A 25 52.725 49.209 2.747 1.00 0.00 N ATOM 385 CA GLY A 25 52.712 48.018 1.861 1.00 0.00 C ATOM 386 C GLY A 25 53.216 48.358 0.453 1.00 0.00 C ATOM 387 O GLY A 25 52.426 48.617 -0.456 1.00 0.00 O ATOM 0 H GLY A 25 52.783 50.098 2.250 1.00 0.00 H new ATOM 0 HA2 GLY A 25 53.336 47.236 2.293 1.00 0.00 H new ATOM 0 HA3 GLY A 25 51.699 47.620 1.800 1.00 0.00 H new ATOM 391 N SER A 26 54.544 48.370 0.293 1.00 0.00 N ATOM 392 CA SER A 26 55.201 48.669 -1.006 1.00 0.00 C ATOM 393 C SER A 26 55.632 47.366 -1.744 1.00 0.00 C ATOM 394 O SER A 26 56.106 46.407 -1.124 1.00 0.00 O ATOM 395 CB SER A 26 56.435 49.550 -0.715 1.00 0.00 C ATOM 396 OG SER A 26 56.082 50.800 -0.125 1.00 0.00 O ATOM 0 H SER A 26 55.200 48.175 1.050 1.00 0.00 H new ATOM 0 HA SER A 26 54.498 49.187 -1.659 1.00 0.00 H new ATOM 0 HB2 SER A 26 57.112 49.015 -0.049 1.00 0.00 H new ATOM 0 HB3 SER A 26 56.977 49.729 -1.643 1.00 0.00 H new ATOM 0 HG SER A 26 56.893 51.323 0.043 1.00 0.00 H new ATOM 402 N ASN A 27 55.528 47.358 -3.085 1.00 0.00 N ATOM 403 CA ASN A 27 55.946 46.192 -3.916 1.00 0.00 C ATOM 404 C ASN A 27 57.506 46.083 -3.998 1.00 0.00 C ATOM 405 O ASN A 27 58.181 46.954 -4.555 1.00 0.00 O ATOM 406 CB ASN A 27 55.308 46.292 -5.330 1.00 0.00 C ATOM 407 CG ASN A 27 53.795 46.048 -5.396 1.00 0.00 C ATOM 408 OD1 ASN A 27 53.327 44.921 -5.497 1.00 0.00 O ATOM 409 ND2 ASN A 27 52.985 47.079 -5.349 1.00 0.00 N ATOM 0 H ASN A 27 55.159 48.141 -3.625 1.00 0.00 H new ATOM 0 HA ASN A 27 55.587 45.279 -3.440 1.00 0.00 H new ATOM 0 HB2 ASN A 27 55.515 47.283 -5.733 1.00 0.00 H new ATOM 0 HB3 ASN A 27 55.802 45.573 -5.983 1.00 0.00 H new ATOM 0 HD21 ASN A 27 51.976 46.937 -5.397 1.00 0.00 H new ATOM 0 HD22 ASN A 27 53.364 48.022 -5.265 1.00 0.00 H new ATOM 416 N LYS A 28 58.063 45.019 -3.398 1.00 0.00 N ATOM 417 CA LYS A 28 59.530 44.764 -3.359 1.00 0.00 C ATOM 418 C LYS A 28 59.800 43.258 -3.679 1.00 0.00 C ATOM 419 O LYS A 28 59.076 42.361 -3.232 1.00 0.00 O ATOM 420 CB LYS A 28 60.111 45.144 -1.965 1.00 0.00 C ATOM 421 CG LYS A 28 60.221 46.661 -1.665 1.00 0.00 C ATOM 422 CD LYS A 28 60.741 46.923 -0.233 1.00 0.00 C ATOM 423 CE LYS A 28 61.050 48.394 0.120 1.00 0.00 C ATOM 424 NZ LYS A 28 59.812 49.169 0.403 1.00 0.00 N ATOM 0 H LYS A 28 57.515 44.303 -2.922 1.00 0.00 H new ATOM 0 HA LYS A 28 60.025 45.382 -4.108 1.00 0.00 H new ATOM 0 HB2 LYS A 28 59.488 44.686 -1.197 1.00 0.00 H new ATOM 0 HB3 LYS A 28 61.104 44.703 -1.875 1.00 0.00 H new ATOM 0 HG2 LYS A 28 60.891 47.127 -2.387 1.00 0.00 H new ATOM 0 HG3 LYS A 28 59.244 47.129 -1.789 1.00 0.00 H new ATOM 0 HD2 LYS A 28 60.001 46.549 0.474 1.00 0.00 H new ATOM 0 HD3 LYS A 28 61.648 46.337 -0.085 1.00 0.00 H new ATOM 0 HE2 LYS A 28 61.706 48.428 0.990 1.00 0.00 H new ATOM 0 HE3 LYS A 28 61.589 48.860 -0.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 60.066 50.132 0.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 59.227 49.215 -0.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 59.276 48.702 1.162 1.00 0.00 H new ATOM 438 N GLY A 29 60.872 42.985 -4.437 1.00 0.00 N ATOM 439 CA GLY A 29 61.247 41.596 -4.805 1.00 0.00 C ATOM 440 C GLY A 29 62.603 41.541 -5.524 1.00 0.00 C ATOM 441 O GLY A 29 63.641 41.378 -4.881 1.00 0.00 O ATOM 0 H GLY A 29 61.498 43.699 -4.810 1.00 0.00 H new ATOM 0 HA2 GLY A 29 61.287 40.981 -3.906 1.00 0.00 H new ATOM 0 HA3 GLY A 29 60.477 41.170 -5.449 1.00 0.00 H new ATOM 445 N ALA A 30 62.587 41.697 -6.856 1.00 0.00 N ATOM 446 CA ALA A 30 63.825 41.759 -7.671 1.00 0.00 C ATOM 447 C ALA A 30 64.444 43.189 -7.736 1.00 0.00 C ATOM 448 O ALA A 30 63.760 44.173 -8.036 1.00 0.00 O ATOM 449 CB ALA A 30 63.462 41.259 -9.080 1.00 0.00 C ATOM 0 H ALA A 30 61.729 41.784 -7.401 1.00 0.00 H new ATOM 0 HA ALA A 30 64.589 41.135 -7.208 1.00 0.00 H new ATOM 0 HB1 ALA A 30 64.347 41.288 -9.716 1.00 0.00 H new ATOM 0 HB2 ALA A 30 63.092 40.235 -9.019 1.00 0.00 H new ATOM 0 HB3 ALA A 30 62.689 41.899 -9.505 1.00 0.00 H new ATOM 455 N ILE A 31 65.754 43.288 -7.461 1.00 0.00 N ATOM 456 CA ILE A 31 66.519 44.568 -7.555 1.00 0.00 C ATOM 457 C ILE A 31 67.800 44.191 -8.377 1.00 0.00 C ATOM 458 O ILE A 31 68.739 43.598 -7.836 1.00 0.00 O ATOM 459 CB ILE A 31 66.786 45.195 -6.131 1.00 0.00 C ATOM 460 CG1 ILE A 31 65.494 45.490 -5.295 1.00 0.00 C ATOM 461 CG2 ILE A 31 67.613 46.504 -6.227 1.00 0.00 C ATOM 462 CD1 ILE A 31 65.672 45.488 -3.765 1.00 0.00 C ATOM 0 H ILE A 31 66.322 42.494 -7.167 1.00 0.00 H new ATOM 0 HA ILE A 31 65.977 45.368 -8.059 1.00 0.00 H new ATOM 0 HB ILE A 31 67.347 44.422 -5.607 1.00 0.00 H new ATOM 0 HG12 ILE A 31 65.104 46.462 -5.595 1.00 0.00 H new ATOM 0 HG13 ILE A 31 64.738 44.749 -5.555 1.00 0.00 H new ATOM 0 HG21 ILE A 31 67.776 46.905 -5.227 1.00 0.00 H new ATOM 0 HG22 ILE A 31 68.575 46.293 -6.695 1.00 0.00 H new ATOM 0 HG23 ILE A 31 67.070 47.234 -6.827 1.00 0.00 H new ATOM 0 HD11 ILE A 31 64.716 45.703 -3.287 1.00 0.00 H new ATOM 0 HD12 ILE A 31 66.028 44.510 -3.441 1.00 0.00 H new ATOM 0 HD13 ILE A 31 66.398 46.250 -3.482 1.00 0.00 H new ATOM 474 N ILE A 32 67.823 44.485 -9.695 1.00 0.00 N ATOM 475 CA ILE A 32 68.971 44.129 -10.593 1.00 0.00 C ATOM 476 C ILE A 32 70.135 45.177 -10.495 1.00 0.00 C ATOM 477 O ILE A 32 69.917 46.391 -10.412 1.00 0.00 O ATOM 478 CB ILE A 32 68.472 43.822 -12.057 1.00 0.00 C ATOM 479 CG1 ILE A 32 69.525 43.149 -12.993 1.00 0.00 C ATOM 480 CG2 ILE A 32 67.887 45.048 -12.806 1.00 0.00 C ATOM 481 CD1 ILE A 32 69.894 41.693 -12.659 1.00 0.00 C ATOM 0 H ILE A 32 67.063 44.969 -10.173 1.00 0.00 H new ATOM 0 HA ILE A 32 69.416 43.198 -10.242 1.00 0.00 H new ATOM 0 HB ILE A 32 67.677 43.104 -11.858 1.00 0.00 H new ATOM 0 HG12 ILE A 32 69.146 43.181 -14.015 1.00 0.00 H new ATOM 0 HG13 ILE A 32 70.436 43.748 -12.971 1.00 0.00 H new ATOM 0 HG21 ILE A 32 67.569 44.747 -13.804 1.00 0.00 H new ATOM 0 HG22 ILE A 32 67.031 45.437 -12.254 1.00 0.00 H new ATOM 0 HG23 ILE A 32 68.649 45.823 -12.887 1.00 0.00 H new ATOM 0 HD11 ILE A 32 70.632 41.331 -13.375 1.00 0.00 H new ATOM 0 HD12 ILE A 32 70.310 41.645 -11.653 1.00 0.00 H new ATOM 0 HD13 ILE A 32 69.001 41.070 -12.712 1.00 0.00 H new ATOM 493 N GLY A 33 71.381 44.682 -10.512 1.00 0.00 N ATOM 494 CA GLY A 33 72.587 45.541 -10.421 1.00 0.00 C ATOM 495 C GLY A 33 73.883 44.718 -10.497 1.00 0.00 C ATOM 496 O GLY A 33 74.500 44.434 -9.469 1.00 0.00 O ATOM 0 H GLY A 33 71.588 43.686 -10.588 1.00 0.00 H new ATOM 0 HA2 GLY A 33 72.574 46.273 -11.229 1.00 0.00 H new ATOM 0 HA3 GLY A 33 72.566 46.099 -9.485 1.00 0.00 H new ATOM 500 N LEU A 34 74.288 44.334 -11.718 1.00 0.00 N ATOM 501 CA LEU A 34 75.530 43.549 -11.951 1.00 0.00 C ATOM 502 C LEU A 34 76.799 44.457 -12.054 1.00 0.00 C ATOM 503 O LEU A 34 76.843 45.414 -12.835 1.00 0.00 O ATOM 504 CB LEU A 34 75.364 42.560 -13.146 1.00 0.00 C ATOM 505 CG LEU A 34 75.224 43.083 -14.608 1.00 0.00 C ATOM 506 CD1 LEU A 34 75.524 41.948 -15.607 1.00 0.00 C ATOM 507 CD2 LEU A 34 73.829 43.651 -14.935 1.00 0.00 C ATOM 0 H LEU A 34 73.774 44.553 -12.572 1.00 0.00 H new ATOM 0 HA LEU A 34 75.699 42.930 -11.070 1.00 0.00 H new ATOM 0 HB2 LEU A 34 76.224 41.890 -13.128 1.00 0.00 H new ATOM 0 HB3 LEU A 34 74.483 41.953 -12.938 1.00 0.00 H new ATOM 0 HG LEU A 34 75.943 43.897 -14.698 1.00 0.00 H new ATOM 0 HD11 LEU A 34 75.423 42.324 -16.625 1.00 0.00 H new ATOM 0 HD12 LEU A 34 76.541 41.586 -15.452 1.00 0.00 H new ATOM 0 HD13 LEU A 34 74.820 41.130 -15.451 1.00 0.00 H new ATOM 0 HD21 LEU A 34 73.809 43.995 -15.969 1.00 0.00 H new ATOM 0 HD22 LEU A 34 73.078 42.873 -14.797 1.00 0.00 H new ATOM 0 HD23 LEU A 34 73.612 44.487 -14.271 1.00 0.00 H new ATOM 519 N MET A 35 77.836 44.140 -11.260 1.00 0.00 N ATOM 520 CA MET A 35 79.128 44.877 -11.280 1.00 0.00 C ATOM 521 C MET A 35 80.104 44.200 -12.295 1.00 0.00 C ATOM 522 O MET A 35 80.567 43.077 -12.076 1.00 0.00 O ATOM 523 CB MET A 35 79.668 44.911 -9.824 1.00 0.00 C ATOM 524 CG MET A 35 80.822 45.903 -9.572 1.00 0.00 C ATOM 525 SD MET A 35 81.281 45.879 -7.823 1.00 0.00 S ATOM 526 CE MET A 35 82.532 44.580 -7.791 1.00 0.00 C ATOM 0 H MET A 35 77.811 43.373 -10.588 1.00 0.00 H new ATOM 0 HA MET A 35 79.010 45.905 -11.622 1.00 0.00 H new ATOM 0 HB2 MET A 35 78.845 45.159 -9.154 1.00 0.00 H new ATOM 0 HB3 MET A 35 80.006 43.910 -9.556 1.00 0.00 H new ATOM 0 HG2 MET A 35 81.682 45.638 -10.187 1.00 0.00 H new ATOM 0 HG3 MET A 35 80.519 46.909 -9.864 1.00 0.00 H new ATOM 0 HE1 MET A 35 82.903 44.457 -6.774 1.00 0.00 H new ATOM 0 HE2 MET A 35 82.092 43.643 -8.132 1.00 0.00 H new ATOM 0 HE3 MET A 35 83.358 44.854 -8.448 1.00 0.00 H new ATOM 536 N VAL A 36 80.405 44.890 -13.407 1.00 0.00 N ATOM 537 CA VAL A 36 81.369 44.392 -14.436 1.00 0.00 C ATOM 538 C VAL A 36 82.692 45.192 -14.213 1.00 0.00 C ATOM 539 O VAL A 36 82.784 46.375 -14.562 1.00 0.00 O ATOM 540 CB VAL A 36 80.780 44.504 -15.887 1.00 0.00 C ATOM 541 CG1 VAL A 36 81.762 44.030 -16.987 1.00 0.00 C ATOM 542 CG2 VAL A 36 79.467 43.707 -16.094 1.00 0.00 C ATOM 0 H VAL A 36 80.000 45.799 -13.629 1.00 0.00 H new ATOM 0 HA VAL A 36 81.570 43.326 -14.327 1.00 0.00 H new ATOM 0 HB VAL A 36 80.586 45.572 -15.983 1.00 0.00 H new ATOM 0 HG11 VAL A 36 81.291 44.134 -17.965 1.00 0.00 H new ATOM 0 HG12 VAL A 36 82.667 44.637 -16.953 1.00 0.00 H new ATOM 0 HG13 VAL A 36 82.020 42.985 -16.818 1.00 0.00 H new ATOM 0 HG21 VAL A 36 79.122 43.834 -17.120 1.00 0.00 H new ATOM 0 HG22 VAL A 36 79.649 42.650 -15.900 1.00 0.00 H new ATOM 0 HG23 VAL A 36 78.705 44.076 -15.407 1.00 0.00 H new ATOM 552 N GLY A 37 83.700 44.553 -13.598 1.00 0.00 N ATOM 553 CA GLY A 37 84.968 45.239 -13.245 1.00 0.00 C ATOM 554 C GLY A 37 86.023 44.285 -12.665 1.00 0.00 C ATOM 555 O GLY A 37 86.902 43.825 -13.396 1.00 0.00 O ATOM 0 H GLY A 37 83.669 43.568 -13.333 1.00 0.00 H new ATOM 0 HA2 GLY A 37 85.373 45.723 -14.134 1.00 0.00 H new ATOM 0 HA3 GLY A 37 84.760 46.026 -12.520 1.00 0.00 H new ATOM 559 N GLY A 38 85.936 43.998 -11.356 1.00 0.00 N ATOM 560 CA GLY A 38 86.883 43.069 -10.677 1.00 0.00 C ATOM 561 C GLY A 38 86.567 41.567 -10.839 1.00 0.00 C ATOM 562 O GLY A 38 87.218 40.878 -11.626 1.00 0.00 O ATOM 0 H GLY A 38 85.224 44.390 -10.739 1.00 0.00 H new ATOM 0 HA2 GLY A 38 87.886 43.255 -11.061 1.00 0.00 H new ATOM 0 HA3 GLY A 38 86.899 43.307 -9.613 1.00 0.00 H new ATOM 566 N VAL A 39 85.577 41.067 -10.085 1.00 0.00 N ATOM 567 CA VAL A 39 85.084 39.661 -10.221 1.00 0.00 C ATOM 568 C VAL A 39 83.870 39.701 -11.211 1.00 0.00 C ATOM 569 O VAL A 39 82.790 40.175 -10.843 1.00 0.00 O ATOM 570 CB VAL A 39 84.754 39.047 -8.810 1.00 0.00 C ATOM 571 CG1 VAL A 39 84.233 37.591 -8.877 1.00 0.00 C ATOM 572 CG2 VAL A 39 85.949 39.039 -7.822 1.00 0.00 C ATOM 0 H VAL A 39 85.091 41.606 -9.368 1.00 0.00 H new ATOM 0 HA VAL A 39 85.842 38.995 -10.633 1.00 0.00 H new ATOM 0 HB VAL A 39 83.977 39.718 -8.445 1.00 0.00 H new ATOM 0 HG11 VAL A 39 84.026 37.232 -7.869 1.00 0.00 H new ATOM 0 HG12 VAL A 39 83.318 37.559 -9.469 1.00 0.00 H new ATOM 0 HG13 VAL A 39 84.988 36.956 -9.341 1.00 0.00 H new ATOM 0 HG21 VAL A 39 85.635 38.600 -6.875 1.00 0.00 H new ATOM 0 HG22 VAL A 39 86.765 38.451 -8.242 1.00 0.00 H new ATOM 0 HG23 VAL A 39 86.288 40.061 -7.653 1.00 0.00 H new ATOM 582 N VAL A 40 84.069 39.240 -12.461 1.00 0.00 N ATOM 583 CA VAL A 40 82.983 39.163 -13.486 1.00 0.00 C ATOM 584 C VAL A 40 82.224 37.809 -13.384 1.00 0.00 C ATOM 585 O VAL A 40 81.007 37.833 -13.090 1.00 0.00 O ATOM 586 CB VAL A 40 83.462 39.489 -14.949 1.00 0.00 C ATOM 587 CG1 VAL A 40 83.848 40.970 -15.159 1.00 0.00 C ATOM 588 CG2 VAL A 40 84.596 38.605 -15.525 1.00 0.00 C ATOM 589 OXT VAL A 40 82.823 36.728 -13.600 1.00 0.00 O ATOM 0 H VAL A 40 84.974 38.911 -12.797 1.00 0.00 H new ATOM 0 HA VAL A 40 82.276 39.960 -13.253 1.00 0.00 H new ATOM 0 HB VAL A 40 82.560 39.248 -15.511 1.00 0.00 H new ATOM 0 HG11 VAL A 40 84.168 41.120 -16.190 1.00 0.00 H new ATOM 0 HG12 VAL A 40 82.986 41.604 -14.951 1.00 0.00 H new ATOM 0 HG13 VAL A 40 84.663 41.233 -14.484 1.00 0.00 H new ATOM 0 HG21 VAL A 40 84.833 38.932 -16.538 1.00 0.00 H new ATOM 0 HG22 VAL A 40 85.483 38.696 -14.897 1.00 0.00 H new ATOM 0 HG23 VAL A 40 84.271 37.565 -15.546 1.00 0.00 H new TER 599 VAL A 40 HETATM 600 CG1 23Y A 101 47.175 61.975 23.467 1.00 0.00 C HETATM 601 CG9 23Y A 101 47.571 62.690 24.611 1.00 0.00 C HETATM 602 CG8 23Y A 101 46.675 63.558 25.227 1.00 0.00 C HETATM 603 OG2 23Y A 101 47.933 61.078 22.764 1.00 0.00 O HETATM 604 CG3 23Y A 101 47.030 60.414 21.836 1.00 0.00 C HETATM 605 CG5 23Y A 101 45.872 62.176 22.920 1.00 0.00 C HETATM 606 CG6 23Y A 101 44.966 63.119 23.524 1.00 0.00 C HETATM 607 CG7 23Y A 101 45.403 63.770 24.689 1.00 0.00 C HETATM 608 CG4 23Y A 101 45.762 61.313 21.666 1.00 0.00 C HETATM 609 CB1 23Y A 101 48.705 60.831 19.939 1.00 0.00 C HETATM 610 CB2 23Y A 101 49.324 60.449 18.753 1.00 0.00 C HETATM 611 CB3 23Y A 101 48.959 59.264 18.130 1.00 0.00 C HETATM 612 OB3 23Y A 101 49.616 58.886 17.001 1.00 0.00 O HETATM 613 CB4 23Y A 101 47.960 58.462 18.669 1.00 0.00 C HETATM 614 CB5 23Y A 101 47.337 58.841 19.855 1.00 0.00 C HETATM 615 CB6 23Y A 101 47.710 60.026 20.506 1.00 0.00 C HETATM 616 CC1 23Y A 101 43.757 59.872 22.456 1.00 0.00 C HETATM 617 CC2 23Y A 101 42.592 59.163 22.186 1.00 0.00 C HETATM 618 OC2 23Y A 101 41.911 58.571 23.215 1.00 0.00 O HETATM 619 CC3 23Y A 101 42.130 59.056 20.876 1.00 0.00 C HETATM 620 CC4 23Y A 101 42.835 59.659 19.838 1.00 0.00 C HETATM 621 OC4 23Y A 101 42.426 59.513 18.543 1.00 0.00 O HETATM 622 CC5 23Y A 101 43.991 60.382 20.110 1.00 0.00 C HETATM 623 CC6 23Y A 101 44.462 60.501 21.421 1.00 0.00 C HETATM 624 CD1 23Y A 101 43.609 63.438 22.873 1.00 0.00 C HETATM 625 CD2 23Y A 101 42.650 64.283 23.303 1.00 0.00 C HETATM 626 CE1 23Y A 101 39.562 64.223 20.998 1.00 0.00 C HETATM 627 CE2 23Y A 101 38.756 65.171 21.620 1.00 0.00 C HETATM 628 OE2 23Y A 101 37.529 65.466 21.090 1.00 0.00 O HETATM 629 CE3 23Y A 101 39.200 65.816 22.769 1.00 0.00 C HETATM 630 CE4 23Y A 101 40.456 65.522 23.293 1.00 0.00 C HETATM 631 CE5 23Y A 101 41.287 64.578 22.670 1.00 0.00 C HETATM 632 CE6 23Y A 101 40.823 63.933 21.513 1.00 0.00 C HETATM 633 CF5 23Y A 101 44.990 63.344 29.220 1.00 0.00 C HETATM 634 OF 23Y A 101 45.407 63.769 27.893 1.00 0.00 O HETATM 635 CF1 23Y A 101 46.845 63.834 27.645 1.00 0.00 C HETATM 636 OF1 23Y A 101 47.097 64.325 26.302 1.00 0.00 O HETATM 637 CF2 23Y A 101 47.505 64.809 28.658 1.00 0.00 C HETATM 638 OF2 23Y A 101 48.927 64.763 28.530 1.00 0.00 O HETATM 639 CF3 23Y A 101 47.091 64.494 30.121 1.00 0.00 C HETATM 640 OF3 23Y A 101 47.536 65.563 30.953 1.00 0.00 O HETATM 641 CF4 23Y A 101 45.555 64.333 30.280 1.00 0.00 C HETATM 642 OF4 23Y A 101 45.244 63.856 31.591 1.00 0.00 O HETATM 643 CF6 23Y A 101 43.454 63.270 29.207 1.00 0.00 C HETATM 644 OF6 23Y A 101 42.956 62.781 30.449 1.00 0.00 O HETATM 0 HOF4 23Y A 101 44.387 63.382 31.572 1.00 0.00 H new HETATM 0 HOF3 23Y A 101 47.426 65.312 31.894 1.00 0.00 H new HETATM 0 HOF2 23Y A 101 49.333 65.382 29.172 1.00 0.00 H new HETATM 0 HOE2 23Y A 101 37.089 66.146 21.642 1.00 0.00 H new HETATM 0 HOC4 23Y A 101 43.186 59.238 17.989 1.00 0.00 H new HETATM 0 HOC2 23Y A 101 41.118 58.116 22.863 1.00 0.00 H new HETATM 0 HOB3 23Y A 101 49.588 59.615 16.346 1.00 0.00 H new HETATM 0 HF62 23Y A 101 43.040 64.259 29.009 1.00 0.00 H new HETATM 0 HF61 23Y A 101 43.125 62.619 28.397 1.00 0.00 H new HETATM 0 HCG9 23Y A 101 48.576 62.565 25.014 1.00 0.00 H new HETATM 0 HCG7 23Y A 101 44.728 64.464 25.190 1.00 0.00 H new HETATM 0 HCG4 23Y A 101 45.709 61.931 20.770 1.00 0.00 H new HETATM 0 HCG3 23Y A 101 46.721 59.452 22.246 1.00 0.00 H new HETATM 0 HCF6 23Y A 101 41.977 62.744 30.417 1.00 0.00 H new HETATM 0 HCF5 23Y A 101 45.380 62.362 29.487 1.00 0.00 H new HETATM 0 HCF4 23Y A 101 45.094 65.309 30.129 1.00 0.00 H new HETATM 0 HCF3 23Y A 101 47.549 63.547 30.407 1.00 0.00 H new HETATM 0 HCF2 23Y A 101 47.151 65.813 28.425 1.00 0.00 H new HETATM 0 HCF1 23Y A 101 47.264 62.834 27.757 1.00 0.00 H new HETATM 0 HCE6 23Y A 101 41.455 63.199 21.013 1.00 0.00 H new HETATM 0 HCE4 23Y A 101 40.797 66.030 24.195 1.00 0.00 H new HETATM 0 HCE3 23Y A 101 38.564 66.553 23.260 1.00 0.00 H new HETATM 0 HCE1 23Y A 101 39.206 63.707 20.107 1.00 0.00 H new HETATM 0 HCD2 23Y A 101 42.874 64.827 24.221 1.00 0.00 H new HETATM 0 HCD1 23Y A 101 43.395 62.912 21.943 1.00 0.00 H new HETATM 0 HCC5 23Y A 101 44.534 60.860 19.295 1.00 0.00 H new HETATM 0 HCC3 23Y A 101 41.217 58.500 20.664 1.00 0.00 H new HETATM 0 HCC1 23Y A 101 44.125 59.939 23.480 1.00 0.00 H new HETATM 0 HCB5 23Y A 101 46.554 58.213 20.280 1.00 0.00 H new HETATM 0 HCB4 23Y A 101 47.666 57.541 18.166 1.00 0.00 H new HETATM 0 HCB2 23Y A 101 50.096 61.081 18.313 1.00 0.00 H new HETATM 0 HCB1 23Y A 101 48.996 61.760 20.428 1.00 0.00 H new HETATM 677 CG1 23Y A 102 70.350 48.812 3.708 1.00 0.00 C HETATM 678 CG9 23Y A 102 71.338 47.832 3.885 1.00 0.00 C HETATM 679 CG8 23Y A 102 71.024 46.483 3.762 1.00 0.00 C HETATM 680 OG2 23Y A 102 70.527 50.165 3.818 1.00 0.00 O HETATM 681 CG3 23Y A 102 69.293 50.790 3.370 1.00 0.00 C HETATM 682 CG5 23Y A 102 69.012 48.424 3.413 1.00 0.00 C HETATM 683 CG6 23Y A 102 68.665 47.027 3.313 1.00 0.00 C HETATM 684 CG7 23Y A 102 69.705 46.092 3.475 1.00 0.00 C HETATM 685 CG4 23Y A 102 68.167 49.700 3.360 1.00 0.00 C HETATM 686 CB1 23Y A 102 68.342 53.153 3.531 1.00 0.00 C HETATM 687 CB2 23Y A 102 68.025 54.308 4.244 1.00 0.00 C HETATM 688 CB3 23Y A 102 68.307 54.386 5.604 1.00 0.00 C HETATM 689 OB3 23Y A 102 67.995 55.525 6.296 1.00 0.00 O HETATM 690 CB4 23Y A 102 68.906 53.312 6.257 1.00 0.00 C HETATM 691 CB5 23Y A 102 69.221 52.154 5.547 1.00 0.00 C HETATM 692 CB6 23Y A 102 68.945 52.065 4.176 1.00 0.00 C HETATM 693 CC1 23Y A 102 65.871 50.401 2.501 1.00 0.00 C HETATM 694 CC2 23Y A 102 64.921 50.565 1.496 1.00 0.00 C HETATM 695 OC2 23Y A 102 63.677 51.052 1.796 1.00 0.00 O HETATM 696 CC3 23Y A 102 65.233 50.225 0.184 1.00 0.00 C HETATM 697 CC4 23Y A 102 66.489 49.716 -0.127 1.00 0.00 C HETATM 698 OC4 23Y A 102 66.779 49.372 -1.420 1.00 0.00 O HETATM 699 CC5 23Y A 102 67.442 49.551 0.874 1.00 0.00 C HETATM 700 CC6 23Y A 102 67.140 49.884 2.204 1.00 0.00 C HETATM 701 CD1 23Y A 102 67.207 46.599 3.071 1.00 0.00 C HETATM 702 CD2 23Y A 102 66.702 45.357 2.917 1.00 0.00 C HETATM 703 CE1 23Y A 102 62.892 45.437 2.320 1.00 0.00 C HETATM 704 CE2 23Y A 102 62.620 44.078 2.198 1.00 0.00 C HETATM 705 OE2 23Y A 102 61.338 43.666 1.951 1.00 0.00 O HETATM 706 CE3 23Y A 102 63.647 43.149 2.320 1.00 0.00 C HETATM 707 CE4 23Y A 102 64.951 43.578 2.554 1.00 0.00 C HETATM 708 CE5 23Y A 102 65.246 44.946 2.663 1.00 0.00 C HETATM 709 CE6 23Y A 102 64.196 45.872 2.539 1.00 0.00 C HETATM 710 CF5 23Y A 102 71.127 42.175 5.008 1.00 0.00 C HETATM 711 OF 23Y A 102 71.196 43.630 4.912 1.00 0.00 O HETATM 712 CF1 23Y A 102 72.084 44.178 3.891 1.00 0.00 C HETATM 713 OF1 23Y A 102 72.108 45.627 3.970 1.00 0.00 O HETATM 714 CF2 23Y A 102 73.534 43.672 4.123 1.00 0.00 C HETATM 715 OF2 23Y A 102 74.361 44.052 3.023 1.00 0.00 O HETATM 716 CF3 23Y A 102 73.577 42.134 4.279 1.00 0.00 C HETATM 717 OF3 23Y A 102 74.875 41.730 4.701 1.00 0.00 O HETATM 718 CF4 23Y A 102 72.549 41.610 5.309 1.00 0.00 C HETATM 719 OF4 23Y A 102 72.572 40.184 5.266 1.00 0.00 O HETATM 720 CF6 23Y A 102 70.074 41.850 6.081 1.00 0.00 C HETATM 721 OF6 23Y A 102 69.799 40.450 6.128 1.00 0.00 O HETATM 0 HOF4 23Y A 102 71.678 39.836 5.467 1.00 0.00 H new HETATM 0 HOF3 23Y A 102 75.004 40.780 4.498 1.00 0.00 H new HETATM 0 HOF2 23Y A 102 75.275 43.732 3.175 1.00 0.00 H new HETATM 0 HOE2 23Y A 102 61.314 42.688 1.892 1.00 0.00 H new HETATM 0 HOC4 23Y A 102 67.698 49.034 -1.471 1.00 0.00 H new HETATM 0 HOC2 23Y A 102 63.140 51.104 0.978 1.00 0.00 H new HETATM 0 HOB3 23Y A 102 68.254 55.419 7.235 1.00 0.00 H new HETATM 0 HF62 23Y A 102 70.428 42.186 7.055 1.00 0.00 H new HETATM 0 HF61 23Y A 102 69.155 42.397 5.870 1.00 0.00 H new HETATM 0 HCG9 23Y A 102 72.360 48.130 4.121 1.00 0.00 H new HETATM 0 HCG7 23Y A 102 69.480 45.030 3.375 1.00 0.00 H new HETATM 0 HCG4 23Y A 102 67.451 49.723 4.182 1.00 0.00 H new HETATM 0 HCG3 23Y A 102 69.410 51.163 2.353 1.00 0.00 H new HETATM 0 HCF6 23Y A 102 69.128 40.271 6.819 1.00 0.00 H new HETATM 0 HCF5 23Y A 102 70.818 41.698 4.078 1.00 0.00 H new HETATM 0 HCF4 23Y A 102 72.810 41.947 6.312 1.00 0.00 H new HETATM 0 HCF3 23Y A 102 73.329 41.713 3.305 1.00 0.00 H new HETATM 0 HCF2 23Y A 102 73.901 44.125 5.044 1.00 0.00 H new HETATM 0 HCF1 23Y A 102 71.715 43.857 2.917 1.00 0.00 H new HETATM 0 HCE6 23Y A 102 64.404 46.939 2.615 1.00 0.00 H new HETATM 0 HCE4 23Y A 102 65.751 42.844 2.654 1.00 0.00 H new HETATM 0 HCE3 23Y A 102 63.431 42.084 2.232 1.00 0.00 H new HETATM 0 HCE1 23Y A 102 62.082 46.163 2.244 1.00 0.00 H new HETATM 0 HCD2 23Y A 102 67.421 44.541 2.981 1.00 0.00 H new HETATM 0 HCD1 23Y A 102 66.482 47.411 3.016 1.00 0.00 H new HETATM 0 HCC5 23Y A 102 68.429 49.161 0.624 1.00 0.00 H new HETATM 0 HCC3 23Y A 102 64.491 50.358 -0.603 1.00 0.00 H new HETATM 0 HCC1 23Y A 102 65.626 50.677 3.527 1.00 0.00 H new HETATM 0 HCB5 23Y A 102 69.685 51.313 6.062 1.00 0.00 H new HETATM 0 HCB4 23Y A 102 69.128 53.376 7.322 1.00 0.00 H new HETATM 0 HCB2 23Y A 102 67.556 55.150 3.736 1.00 0.00 H new HETATM 0 HCB1 23Y A 102 68.120 53.096 2.465 1.00 0.00 H new