USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 211 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 101:sc= 0.00919 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 43 N ASN A 4 22.407 26.753 31.446 1.00 0.00 N ATOM 44 CA ASN A 4 23.488 27.725 31.271 1.00 0.00 C ATOM 45 C ASN A 4 23.617 28.192 29.811 1.00 0.00 C ATOM 46 O ASN A 4 24.543 27.800 29.103 1.00 0.00 O ATOM 47 CB ASN A 4 24.806 27.121 31.783 1.00 0.00 C ATOM 48 CG ASN A 4 24.831 26.972 33.288 1.00 0.00 C ATOM 49 OD1 ASN A 4 24.544 25.922 33.848 1.00 0.00 O ATOM 50 ND2 ASN A 4 25.161 28.038 33.972 1.00 0.00 N ATOM 0 HA ASN A 4 23.249 28.613 31.856 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.957 26.145 31.322 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.637 27.753 31.470 1.00 0.00 H new ATOM 0 HD21 ASN A 4 25.182 28.004 34.991 1.00 0.00 H new ATOM 0 HD22 ASN A 4 25.397 28.903 33.486 1.00 0.00 H new ATOM 57 N LEU A 5 22.711 29.059 29.362 1.00 0.00 N ATOM 58 CA LEU A 5 22.665 29.586 27.990 1.00 0.00 C ATOM 59 C LEU A 5 23.997 30.223 27.540 1.00 0.00 C ATOM 60 O LEU A 5 24.500 29.904 26.463 1.00 0.00 O ATOM 61 CB LEU A 5 21.460 30.544 27.926 1.00 0.00 C ATOM 62 CG LEU A 5 21.152 31.277 26.610 1.00 0.00 C ATOM 63 CD1 LEU A 5 22.049 32.479 26.339 1.00 0.00 C ATOM 64 CD2 LEU A 5 21.164 30.363 25.394 1.00 0.00 C ATOM 0 H LEU A 5 21.967 29.427 29.955 1.00 0.00 H new ATOM 0 HA LEU A 5 22.531 28.777 27.272 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.572 29.973 28.199 1.00 0.00 H new ATOM 0 HB3 LEU A 5 21.602 31.301 28.697 1.00 0.00 H new ATOM 0 HG LEU A 5 20.138 31.645 26.764 1.00 0.00 H new ATOM 0 HD11 LEU A 5 21.765 32.939 25.392 1.00 0.00 H new ATOM 0 HD12 LEU A 5 21.936 33.206 27.143 1.00 0.00 H new ATOM 0 HD13 LEU A 5 23.088 32.153 26.287 1.00 0.00 H new ATOM 0 HD21 LEU A 5 20.939 30.944 24.500 1.00 0.00 H new ATOM 0 HD22 LEU A 5 22.148 29.906 25.292 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.413 29.583 25.518 1.00 0.00 H new ATOM 76 N ARG A 6 24.625 31.050 28.385 1.00 0.00 N ATOM 77 CA ARG A 6 25.928 31.683 28.096 1.00 0.00 C ATOM 78 C ARG A 6 27.058 30.652 27.952 1.00 0.00 C ATOM 79 O ARG A 6 27.856 30.739 27.024 1.00 0.00 O ATOM 80 CB ARG A 6 26.261 32.696 29.208 1.00 0.00 C ATOM 81 CG ARG A 6 25.371 33.951 29.268 1.00 0.00 C ATOM 82 CD ARG A 6 25.710 35.008 28.208 1.00 0.00 C ATOM 83 NE ARG A 6 25.060 34.740 26.912 1.00 0.00 N ATOM 84 CZ ARG A 6 23.934 35.269 26.470 1.00 0.00 C ATOM 85 NH1 ARG A 6 23.135 35.987 27.200 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 23.562 35.065 25.248 1.00 0.00 N ATOM 0 H ARG A 6 24.244 31.304 29.297 1.00 0.00 H new ATOM 0 HA ARG A 6 25.847 32.197 27.138 1.00 0.00 H new ATOM 0 HB2 ARG A 6 26.198 32.184 30.168 1.00 0.00 H new ATOM 0 HB3 ARG A 6 27.296 33.015 29.083 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.330 33.652 29.148 1.00 0.00 H new ATOM 0 HG3 ARG A 6 25.461 34.401 30.257 1.00 0.00 H new ATOM 0 HD2 ARG A 6 25.403 35.990 28.568 1.00 0.00 H new ATOM 0 HD3 ARG A 6 26.790 35.043 28.068 1.00 0.00 H new ATOM 0 HE ARG A 6 25.528 34.078 26.293 1.00 0.00 H new ATOM 0 HH11 ARG A 6 23.364 36.171 28.177 1.00 0.00 H new ATOM 0 HH12 ARG A 6 22.279 36.367 26.796 1.00 0.00 H new ATOM 0 HH21 ARG A 6 24.138 34.496 24.628 1.00 0.00 H new ATOM 0 HH22 ARG A 6 22.692 35.473 24.905 1.00 0.00 H new ATOM 100 N ARG A 7 27.098 29.638 28.822 1.00 0.00 N ATOM 101 CA ARG A 7 28.078 28.530 28.765 1.00 0.00 C ATOM 102 C ARG A 7 27.860 27.632 27.539 1.00 0.00 C ATOM 103 O ARG A 7 28.824 27.259 26.874 1.00 0.00 O ATOM 104 CB ARG A 7 28.018 27.715 30.067 1.00 0.00 C ATOM 105 CG ARG A 7 29.250 26.816 30.264 1.00 0.00 C ATOM 106 CD ARG A 7 29.169 26.005 31.564 1.00 0.00 C ATOM 107 NE ARG A 7 28.076 25.018 31.519 1.00 0.00 N ATOM 108 CZ ARG A 7 27.637 24.257 32.500 1.00 0.00 C ATOM 109 NH1 ARG A 7 28.090 24.329 33.716 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 26.707 23.390 32.258 1.00 0.00 N ATOM 0 H ARG A 7 26.444 29.556 29.600 1.00 0.00 H new ATOM 0 HA ARG A 7 29.073 28.963 28.662 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.932 28.397 30.913 1.00 0.00 H new ATOM 0 HB3 ARG A 7 27.120 27.097 30.063 1.00 0.00 H new ATOM 0 HG2 ARG A 7 29.341 26.135 29.417 1.00 0.00 H new ATOM 0 HG3 ARG A 7 30.149 27.432 30.276 1.00 0.00 H new ATOM 0 HD2 ARG A 7 30.116 25.493 31.734 1.00 0.00 H new ATOM 0 HD3 ARG A 7 29.016 26.680 32.406 1.00 0.00 H new ATOM 0 HE ARG A 7 27.603 24.912 30.621 1.00 0.00 H new ATOM 0 HH11 ARG A 7 28.822 25.000 33.949 1.00 0.00 H new ATOM 0 HH12 ARG A 7 27.713 23.715 34.438 1.00 0.00 H new ATOM 0 HH21 ARG A 7 26.324 23.303 31.317 1.00 0.00 H new ATOM 0 HH22 ARG A 7 26.358 22.794 33.008 1.00 0.00 H new ATOM 124 N CYS A 8 26.597 27.353 27.214 1.00 0.00 N ATOM 125 CA CYS A 8 26.176 26.628 26.015 1.00 0.00 C ATOM 126 C CYS A 8 26.720 27.285 24.732 1.00 0.00 C ATOM 127 O CYS A 8 27.290 26.595 23.883 1.00 0.00 O ATOM 128 CB CYS A 8 24.639 26.543 26.025 1.00 0.00 C ATOM 129 SG CYS A 8 23.837 25.956 24.510 1.00 0.00 S ATOM 0 H CYS A 8 25.811 27.636 27.800 1.00 0.00 H new ATOM 0 HA CYS A 8 26.592 25.620 26.023 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.342 25.886 26.842 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.247 27.534 26.254 1.00 0.00 H new ATOM 134 N GLU A 9 26.627 28.616 24.624 1.00 0.00 N ATOM 135 CA GLU A 9 27.273 29.394 23.558 1.00 0.00 C ATOM 136 C GLU A 9 28.806 29.280 23.600 1.00 0.00 C ATOM 137 O GLU A 9 29.418 28.889 22.607 1.00 0.00 O ATOM 138 CB GLU A 9 26.885 30.878 23.660 1.00 0.00 C ATOM 139 CG GLU A 9 25.411 31.164 23.358 1.00 0.00 C ATOM 140 CD GLU A 9 25.043 32.630 23.651 1.00 0.00 C ATOM 141 OE1 GLU A 9 24.175 33.201 22.943 1.00 0.00 O ATOM 142 OE2 GLU A 9 25.602 33.251 24.588 1.00 0.00 O1- ATOM 0 H GLU A 9 26.096 29.189 25.280 1.00 0.00 H new ATOM 0 HA GLU A 9 26.922 28.977 22.614 1.00 0.00 H new ATOM 0 HB2 GLU A 9 27.114 31.234 24.665 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.504 31.452 22.970 1.00 0.00 H new ATOM 0 HG2 GLU A 9 25.204 30.939 22.312 1.00 0.00 H new ATOM 0 HG3 GLU A 9 24.782 30.505 23.956 1.00 0.00 H new ATOM 149 N LEU A 10 29.443 29.597 24.733 1.00 0.00 N ATOM 150 CA LEU A 10 30.909 29.691 24.850 1.00 0.00 C ATOM 151 C LEU A 10 31.619 28.357 24.554 1.00 0.00 C ATOM 152 O LEU A 10 32.689 28.355 23.934 1.00 0.00 O ATOM 153 CB LEU A 10 31.273 30.199 26.265 1.00 0.00 C ATOM 154 CG LEU A 10 31.597 31.699 26.386 1.00 0.00 C ATOM 155 CD1 LEU A 10 32.875 32.046 25.625 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.483 32.625 25.892 1.00 0.00 C ATOM 0 H LEU A 10 28.954 29.798 25.605 1.00 0.00 H new ATOM 0 HA LEU A 10 31.259 30.396 24.096 1.00 0.00 H new ATOM 0 HB2 LEU A 10 30.443 29.973 26.934 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.133 29.633 26.621 1.00 0.00 H new ATOM 0 HG LEU A 10 31.718 31.868 27.456 1.00 0.00 H new ATOM 0 HD11 LEU A 10 33.081 33.111 25.727 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.708 31.475 26.034 1.00 0.00 H new ATOM 0 HD13 LEU A 10 32.749 31.800 24.571 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.793 33.663 26.013 1.00 0.00 H new ATOM 0 HD22 LEU A 10 30.284 32.426 24.839 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.578 32.447 26.472 1.00 0.00 H new ATOM 168 N SER A 11 31.012 27.231 24.940 1.00 0.00 N ATOM 169 CA SER A 11 31.517 25.892 24.624 1.00 0.00 C ATOM 170 C SER A 11 31.362 25.537 23.134 1.00 0.00 C ATOM 171 O SER A 11 32.204 24.831 22.574 1.00 0.00 O ATOM 172 CB SER A 11 30.810 24.861 25.511 1.00 0.00 C ATOM 173 OG SER A 11 31.444 23.600 25.406 1.00 0.00 O ATOM 0 H SER A 11 30.150 27.223 25.485 1.00 0.00 H new ATOM 0 HA SER A 11 32.587 25.880 24.829 1.00 0.00 H new ATOM 0 HB2 SER A 11 30.822 25.196 26.548 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.764 24.775 25.216 1.00 0.00 H new ATOM 0 HG SER A 11 30.982 22.953 25.979 1.00 0.00 H new ATOM 179 N CYS A 12 30.343 26.067 22.445 1.00 0.00 N ATOM 180 CA CYS A 12 30.183 25.874 21.000 1.00 0.00 C ATOM 181 C CYS A 12 30.914 26.925 20.145 1.00 0.00 C ATOM 182 O CYS A 12 31.185 26.670 18.968 1.00 0.00 O ATOM 183 CB CYS A 12 28.707 25.852 20.615 1.00 0.00 C ATOM 184 SG CYS A 12 27.691 24.552 21.349 1.00 0.00 S ATOM 0 H CYS A 12 29.612 26.637 22.871 1.00 0.00 H new ATOM 0 HA CYS A 12 30.645 24.910 20.786 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.272 26.815 20.883 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.640 25.763 19.531 1.00 0.00 H new ATOM 189 N ARG A 13 31.283 28.086 20.702 1.00 0.00 N ATOM 190 CA ARG A 13 32.123 29.090 20.028 1.00 0.00 C ATOM 191 C ARG A 13 33.498 28.510 19.674 1.00 0.00 C ATOM 192 O ARG A 13 34.053 28.873 18.638 1.00 0.00 O ATOM 193 CB ARG A 13 32.200 30.373 20.880 1.00 0.00 C ATOM 194 CG ARG A 13 32.727 31.570 20.063 1.00 0.00 C ATOM 195 CD ARG A 13 32.621 32.909 20.809 1.00 0.00 C ATOM 196 NE ARG A 13 33.577 33.006 21.928 1.00 0.00 N ATOM 197 CZ ARG A 13 33.756 34.045 22.724 1.00 0.00 C ATOM 198 NH1 ARG A 13 33.054 35.133 22.588 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 34.647 34.019 23.677 1.00 0.00 N ATOM 0 H ARG A 13 31.004 28.359 21.644 1.00 0.00 H new ATOM 0 HA ARG A 13 31.665 29.368 19.079 1.00 0.00 H new ATOM 0 HB2 ARG A 13 31.211 30.608 21.274 1.00 0.00 H new ATOM 0 HB3 ARG A 13 32.852 30.202 21.737 1.00 0.00 H new ATOM 0 HG2 ARG A 13 33.769 31.390 19.800 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.169 31.637 19.129 1.00 0.00 H new ATOM 0 HD2 ARG A 13 32.799 33.726 20.110 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.607 33.031 21.189 1.00 0.00 H new ATOM 0 HE ARG A 13 34.159 32.187 22.105 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.348 35.196 21.855 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.210 35.922 23.215 1.00 0.00 H new ATOM 0 HH21 ARG A 13 35.220 33.187 23.817 1.00 0.00 H new ATOM 0 HH22 ARG A 13 34.771 34.831 24.282 1.00 0.00 H new ATOM 213 N SER A 14 33.969 27.509 20.425 1.00 0.00 N ATOM 214 CA SER A 14 35.150 26.691 20.097 1.00 0.00 C ATOM 215 C SER A 14 35.053 25.993 18.730 1.00 0.00 C ATOM 216 O SER A 14 36.073 25.748 18.084 1.00 0.00 O ATOM 217 CB SER A 14 35.314 25.570 21.134 1.00 0.00 C ATOM 218 OG SER A 14 35.213 26.051 22.457 1.00 0.00 O ATOM 0 H SER A 14 33.529 27.235 21.304 1.00 0.00 H new ATOM 0 HA SER A 14 35.989 27.387 20.087 1.00 0.00 H new ATOM 0 HB2 SER A 14 34.553 24.808 20.967 1.00 0.00 H new ATOM 0 HB3 SER A 14 36.282 25.089 20.997 1.00 0.00 H new ATOM 0 HG SER A 14 34.320 25.854 22.809 1.00 0.00 H new ATOM 224 N LEU A 15 33.833 25.667 18.290 1.00 0.00 N ATOM 225 CA LEU A 15 33.510 24.956 17.043 1.00 0.00 C ATOM 226 C LEU A 15 32.860 25.883 15.992 1.00 0.00 C ATOM 227 O LEU A 15 32.388 25.418 14.954 1.00 0.00 O ATOM 228 CB LEU A 15 32.615 23.738 17.362 1.00 0.00 C ATOM 229 CG LEU A 15 33.101 22.840 18.514 1.00 0.00 C ATOM 230 CD1 LEU A 15 32.097 21.712 18.752 1.00 0.00 C ATOM 231 CD2 LEU A 15 34.467 22.206 18.251 1.00 0.00 C ATOM 0 H LEU A 15 32.996 25.904 18.822 1.00 0.00 H new ATOM 0 HA LEU A 15 34.441 24.604 16.598 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.615 24.098 17.603 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.527 23.129 16.462 1.00 0.00 H new ATOM 0 HG LEU A 15 33.191 23.489 19.385 1.00 0.00 H new ATOM 0 HD11 LEU A 15 32.447 21.080 19.568 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.127 22.137 19.012 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.000 21.114 17.846 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.750 21.586 19.102 1.00 0.00 H new ATOM 0 HD22 LEU A 15 34.415 21.589 17.354 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.211 22.990 18.110 1.00 0.00 H new ATOM 243 N GLY A 16 32.810 27.189 16.276 1.00 0.00 N ATOM 244 CA GLY A 16 32.317 28.223 15.363 1.00 0.00 C ATOM 245 C GLY A 16 30.803 28.220 15.136 1.00 0.00 C ATOM 246 O GLY A 16 30.370 28.362 13.990 1.00 0.00 O ATOM 0 H GLY A 16 33.120 27.565 17.172 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.609 29.199 15.752 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.813 28.103 14.400 1.00 0.00 H new ATOM 250 N LEU A 17 30.012 28.018 16.199 1.00 0.00 N ATOM 251 CA LEU A 17 28.547 27.861 16.156 1.00 0.00 C ATOM 252 C LEU A 17 27.800 28.979 16.912 1.00 0.00 C ATOM 253 O LEU A 17 28.384 29.695 17.733 1.00 0.00 O ATOM 254 CB LEU A 17 28.138 26.490 16.741 1.00 0.00 C ATOM 255 CG LEU A 17 29.003 25.285 16.347 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.529 23.994 17.002 1.00 0.00 C ATOM 257 CD2 LEU A 17 29.037 25.027 14.841 1.00 0.00 C ATOM 0 H LEU A 17 30.385 27.957 17.146 1.00 0.00 H new ATOM 0 HA LEU A 17 28.261 27.926 15.106 1.00 0.00 H new ATOM 0 HB2 LEU A 17 28.141 26.570 17.828 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.111 26.284 16.439 1.00 0.00 H new ATOM 0 HG LEU A 17 30.000 25.555 16.696 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.173 23.171 16.692 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.571 24.099 18.086 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.503 23.787 16.697 1.00 0.00 H new ATOM 0 HD21 LEU A 17 29.666 24.161 14.634 1.00 0.00 H new ATOM 0 HD22 LEU A 17 28.026 24.835 14.482 1.00 0.00 H new ATOM 0 HD23 LEU A 17 29.443 25.901 14.331 1.00 0.00 H new ATOM 269 N LEU A 18 26.488 29.088 16.676 1.00 0.00 N ATOM 270 CA LEU A 18 25.530 29.925 17.415 1.00 0.00 C ATOM 271 C LEU A 18 24.689 29.079 18.375 1.00 0.00 C ATOM 272 O LEU A 18 23.837 28.306 17.930 1.00 0.00 O ATOM 273 CB LEU A 18 24.575 30.634 16.436 1.00 0.00 C ATOM 274 CG LEU A 18 25.264 31.502 15.387 1.00 0.00 C ATOM 275 CD1 LEU A 18 24.235 32.047 14.399 1.00 0.00 C ATOM 276 CD2 LEU A 18 26.019 32.684 15.995 1.00 0.00 C ATOM 0 H LEU A 18 26.039 28.567 15.923 1.00 0.00 H new ATOM 0 HA LEU A 18 26.104 30.658 17.981 1.00 0.00 H new ATOM 0 HB2 LEU A 18 23.974 29.881 15.926 1.00 0.00 H new ATOM 0 HB3 LEU A 18 23.887 31.257 17.008 1.00 0.00 H new ATOM 0 HG LEU A 18 25.987 30.859 14.885 1.00 0.00 H new ATOM 0 HD11 LEU A 18 24.737 32.665 13.655 1.00 0.00 H new ATOM 0 HD12 LEU A 18 23.732 31.217 13.902 1.00 0.00 H new ATOM 0 HD13 LEU A 18 23.500 32.648 14.934 1.00 0.00 H new ATOM 0 HD21 LEU A 18 26.488 33.264 15.200 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.322 33.317 16.544 1.00 0.00 H new ATOM 0 HD23 LEU A 18 26.786 32.315 16.675 1.00 0.00 H new ATOM 288 N GLY A 19 24.896 29.227 19.682 1.00 0.00 N ATOM 289 CA GLY A 19 24.140 28.513 20.710 1.00 0.00 C ATOM 290 C GLY A 19 22.864 29.214 21.190 1.00 0.00 C ATOM 291 O GLY A 19 22.771 30.443 21.256 1.00 0.00 O ATOM 0 H GLY A 19 25.604 29.855 20.063 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.871 27.530 20.323 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.791 28.350 21.569 1.00 0.00 H new ATOM 295 N ALA A 20 21.887 28.389 21.541 1.00 0.00 N ATOM 296 CA ALA A 20 20.656 28.686 22.261 1.00 0.00 C ATOM 297 C ALA A 20 20.308 27.492 23.184 1.00 0.00 C ATOM 298 O ALA A 20 20.940 26.438 23.130 1.00 0.00 O ATOM 299 CB ALA A 20 19.539 29.000 21.258 1.00 0.00 C ATOM 0 H ALA A 20 21.942 27.398 21.306 1.00 0.00 H new ATOM 0 HA ALA A 20 20.779 29.566 22.892 1.00 0.00 H new ATOM 0 HB1 ALA A 20 18.618 29.222 21.797 1.00 0.00 H new ATOM 0 HB2 ALA A 20 19.823 29.862 20.655 1.00 0.00 H new ATOM 0 HB3 ALA A 20 19.381 28.139 20.608 1.00 0.00 H new ATOM 305 N CYS A 21 19.294 27.640 24.030 1.00 0.00 N ATOM 306 CA CYS A 21 18.785 26.592 24.925 1.00 0.00 C ATOM 307 C CYS A 21 17.250 26.534 24.899 1.00 0.00 C ATOM 308 O CYS A 21 16.565 27.508 25.230 1.00 0.00 O ATOM 309 CB CYS A 21 19.336 26.797 26.342 1.00 0.00 C ATOM 310 SG CYS A 21 18.504 25.788 27.598 1.00 0.00 S ATOM 0 H CYS A 21 18.784 28.519 24.119 1.00 0.00 H new ATOM 0 HA CYS A 21 19.136 25.624 24.569 1.00 0.00 H new ATOM 0 HB2 CYS A 21 20.400 26.562 26.346 1.00 0.00 H new ATOM 0 HB3 CYS A 21 19.240 27.849 26.611 1.00 0.00 H new ATOM 0 HG CYS A 21 19.032 26.022 28.762 1.00 0.00 H new ATOM 315 N ILE A 22 16.723 25.365 24.525 1.00 0.00 N ATOM 316 CA ILE A 22 15.299 25.103 24.285 1.00 0.00 C ATOM 317 C ILE A 22 14.679 24.503 25.556 1.00 0.00 C ATOM 318 O ILE A 22 14.760 23.293 25.784 1.00 0.00 O ATOM 319 CB ILE A 22 15.127 24.191 23.041 1.00 0.00 C ATOM 320 CG1 ILE A 22 15.852 24.764 21.795 1.00 0.00 C ATOM 321 CG2 ILE A 22 13.629 23.985 22.741 1.00 0.00 C ATOM 322 CD1 ILE A 22 15.839 23.835 20.573 1.00 0.00 C ATOM 0 H ILE A 22 17.301 24.538 24.374 1.00 0.00 H new ATOM 0 HA ILE A 22 14.770 26.031 24.065 1.00 0.00 H new ATOM 0 HB ILE A 22 15.587 23.230 23.270 1.00 0.00 H new ATOM 0 HG12 ILE A 22 15.386 25.711 21.522 1.00 0.00 H new ATOM 0 HG13 ILE A 22 16.887 24.982 22.060 1.00 0.00 H new ATOM 0 HG21 ILE A 22 13.518 23.344 21.867 1.00 0.00 H new ATOM 0 HG22 ILE A 22 13.147 23.516 23.599 1.00 0.00 H new ATOM 0 HG23 ILE A 22 13.161 24.950 22.545 1.00 0.00 H new ATOM 0 HD11 ILE A 22 16.367 24.312 19.747 1.00 0.00 H new ATOM 0 HD12 ILE A 22 16.332 22.896 20.824 1.00 0.00 H new ATOM 0 HD13 ILE A 22 14.809 23.636 20.278 1.00 0.00 H new ATOM 334 N GLY A 23 14.091 25.355 26.405 1.00 0.00 N ATOM 335 CA GLY A 23 13.408 24.987 27.655 1.00 0.00 C ATOM 336 C GLY A 23 14.350 24.550 28.787 1.00 0.00 C ATOM 337 O GLY A 23 14.379 25.157 29.857 1.00 0.00 O ATOM 0 H GLY A 23 14.077 26.361 26.234 1.00 0.00 H new ATOM 0 HA2 GLY A 23 12.819 25.838 27.997 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.708 24.177 27.448 1.00 0.00 H new ATOM 341 N GLU A 24 15.158 23.526 28.529 1.00 0.00 N ATOM 342 CA GLU A 24 16.278 23.065 29.366 1.00 0.00 C ATOM 343 C GLU A 24 17.455 22.481 28.553 1.00 0.00 C ATOM 344 O GLU A 24 18.524 22.242 29.119 1.00 0.00 O ATOM 345 CB GLU A 24 15.769 22.057 30.420 1.00 0.00 C ATOM 346 CG GLU A 24 15.281 20.720 29.836 1.00 0.00 C ATOM 347 CD GLU A 24 14.680 19.791 30.902 1.00 0.00 C ATOM 348 OE1 GLU A 24 13.577 19.235 30.680 1.00 0.00 O ATOM 349 OE2 GLU A 24 15.296 19.578 31.976 1.00 0.00 O1- ATOM 0 H GLU A 24 15.049 22.961 27.687 1.00 0.00 H new ATOM 0 HA GLU A 24 16.680 23.943 29.871 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.570 21.858 31.132 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.953 22.515 30.979 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.533 20.915 29.067 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.115 20.215 29.349 1.00 0.00 H new ATOM 356 N GLU A 25 17.300 22.228 27.245 1.00 0.00 N ATOM 357 CA GLU A 25 18.277 21.500 26.422 1.00 0.00 C ATOM 358 C GLU A 25 19.072 22.443 25.495 1.00 0.00 C ATOM 359 O GLU A 25 18.506 23.070 24.592 1.00 0.00 O ATOM 360 CB GLU A 25 17.564 20.414 25.591 1.00 0.00 C ATOM 361 CG GLU A 25 16.681 19.413 26.359 1.00 0.00 C ATOM 362 CD GLU A 25 17.461 18.386 27.188 1.00 0.00 C ATOM 363 OE1 GLU A 25 17.013 17.216 27.275 1.00 0.00 O ATOM 364 OE2 GLU A 25 18.526 18.705 27.758 1.00 0.00 O1- ATOM 0 H GLU A 25 16.478 22.529 26.721 1.00 0.00 H new ATOM 0 HA GLU A 25 18.991 21.031 27.099 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.943 20.911 24.846 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.323 19.850 25.049 1.00 0.00 H new ATOM 0 HG2 GLU A 25 16.017 19.967 27.022 1.00 0.00 H new ATOM 0 HG3 GLU A 25 16.050 18.882 25.646 1.00 0.00 H new ATOM 371 N CYS A 26 20.393 22.509 25.670 1.00 0.00 N ATOM 372 CA CYS A 26 21.302 23.300 24.827 1.00 0.00 C ATOM 373 C CYS A 26 21.317 22.806 23.362 1.00 0.00 C ATOM 374 O CYS A 26 21.236 21.599 23.096 1.00 0.00 O ATOM 375 CB CYS A 26 22.694 23.271 25.478 1.00 0.00 C ATOM 376 SG CYS A 26 24.073 23.935 24.503 1.00 0.00 S ATOM 0 H CYS A 26 20.874 22.006 26.415 1.00 0.00 H new ATOM 0 HA CYS A 26 20.952 24.331 24.769 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.642 23.827 26.414 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.927 22.237 25.734 1.00 0.00 H new ATOM 381 N LYS A 27 21.409 23.739 22.406 1.00 0.00 N ATOM 382 CA LYS A 27 21.500 23.503 20.954 1.00 0.00 C ATOM 383 C LYS A 27 22.332 24.599 20.291 1.00 0.00 C ATOM 384 O LYS A 27 21.994 25.781 20.374 1.00 0.00 O ATOM 385 CB LYS A 27 20.086 23.466 20.342 1.00 0.00 C ATOM 386 CG LYS A 27 20.017 23.394 18.805 1.00 0.00 C ATOM 387 CD LYS A 27 20.499 22.052 18.250 1.00 0.00 C ATOM 388 CE LYS A 27 19.406 20.985 18.352 1.00 0.00 C ATOM 389 NZ LYS A 27 19.939 19.670 17.946 1.00 0.00 N1+ ATOM 0 H LYS A 27 21.423 24.733 22.634 1.00 0.00 H new ATOM 0 HA LYS A 27 21.988 22.544 20.781 1.00 0.00 H new ATOM 0 HB2 LYS A 27 19.557 22.605 20.750 1.00 0.00 H new ATOM 0 HB3 LYS A 27 19.547 24.355 20.669 1.00 0.00 H new ATOM 0 HG2 LYS A 27 18.990 23.566 18.484 1.00 0.00 H new ATOM 0 HG3 LYS A 27 20.622 24.195 18.381 1.00 0.00 H new ATOM 0 HD2 LYS A 27 20.797 22.172 17.208 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.382 21.725 18.799 1.00 0.00 H new ATOM 0 HE2 LYS A 27 19.032 20.934 19.374 1.00 0.00 H new ATOM 0 HE3 LYS A 27 18.563 21.256 17.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 19.189 18.954 18.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 20.275 19.720 16.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 20.729 19.408 18.569 1.00 0.00 H new ATOM 403 N CYS A 28 23.359 24.207 19.551 1.00 0.00 N ATOM 404 CA CYS A 28 24.178 25.123 18.752 1.00 0.00 C ATOM 405 C CYS A 28 24.269 24.686 17.280 1.00 0.00 C ATOM 406 O CYS A 28 24.164 23.500 16.959 1.00 0.00 O ATOM 407 CB CYS A 28 25.523 25.363 19.448 1.00 0.00 C ATOM 408 SG CYS A 28 26.528 23.910 19.805 1.00 0.00 S ATOM 0 H CYS A 28 23.655 23.233 19.484 1.00 0.00 H new ATOM 0 HA CYS A 28 23.690 26.096 18.698 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.111 26.038 18.826 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.331 25.882 20.387 1.00 0.00 H new ATOM 413 N VAL A 29 24.413 25.661 16.375 1.00 0.00 N ATOM 414 CA VAL A 29 24.289 25.473 14.915 1.00 0.00 C ATOM 415 C VAL A 29 25.371 26.234 14.130 1.00 0.00 C ATOM 416 O VAL A 29 25.817 27.283 14.603 1.00 0.00 O ATOM 417 CB VAL A 29 22.884 25.868 14.400 1.00 0.00 C ATOM 418 CG1 VAL A 29 21.743 25.194 15.172 1.00 0.00 C ATOM 419 CG2 VAL A 29 22.635 27.378 14.423 1.00 0.00 C ATOM 0 H VAL A 29 24.623 26.624 16.637 1.00 0.00 H new ATOM 0 HA VAL A 29 24.435 24.407 14.739 1.00 0.00 H new ATOM 0 HB VAL A 29 22.883 25.514 13.369 1.00 0.00 H new ATOM 0 HG11 VAL A 29 20.786 25.514 14.760 1.00 0.00 H new ATOM 0 HG12 VAL A 29 21.833 24.111 15.082 1.00 0.00 H new ATOM 0 HG13 VAL A 29 21.798 25.477 16.223 1.00 0.00 H new ATOM 0 HG21 VAL A 29 21.632 27.587 14.050 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.726 27.746 15.445 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.369 27.877 13.791 1.00 0.00 H new ATOM 429 N PRO A 30 25.792 25.766 12.939 1.00 0.00 N ATOM 430 CA PRO A 30 26.834 26.420 12.144 1.00 0.00 C ATOM 431 C PRO A 30 26.520 27.866 11.718 1.00 0.00 C ATOM 432 O PRO A 30 25.359 28.259 11.573 1.00 0.00 O ATOM 433 CB PRO A 30 27.048 25.512 10.923 1.00 0.00 C ATOM 434 CG PRO A 30 26.605 24.139 11.414 1.00 0.00 C ATOM 435 CD PRO A 30 25.439 24.490 12.333 1.00 0.00 C ATOM 0 HA PRO A 30 27.730 26.534 12.754 1.00 0.00 H new ATOM 0 HB2 PRO A 30 26.456 25.842 10.069 1.00 0.00 H new ATOM 0 HB3 PRO A 30 28.091 25.507 10.605 1.00 0.00 H new ATOM 0 HG2 PRO A 30 26.296 23.492 10.593 1.00 0.00 H new ATOM 0 HG3 PRO A 30 27.402 23.620 11.946 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.507 24.566 11.773 1.00 0.00 H new ATOM 0 HD3 PRO A 30 25.293 23.722 13.092 1.00 0.00 H new ATOM 443 N TYR A 31 27.571 28.657 11.465 1.00 0.00 N ATOM 444 CA TYR A 31 27.489 29.987 10.837 1.00 0.00 C ATOM 445 C TYR A 31 26.972 29.884 9.404 1.00 0.00 C ATOM 446 O TYR A 31 25.988 30.589 9.080 1.00 0.00 O ATOM 447 CB TYR A 31 28.861 30.687 10.847 1.00 0.00 C ATOM 448 CG TYR A 31 29.439 31.148 12.174 1.00 0.00 C ATOM 449 CD1 TYR A 31 28.733 31.030 13.388 1.00 0.00 C ATOM 450 CD2 TYR A 31 30.727 31.722 12.174 1.00 0.00 C ATOM 451 CE1 TYR A 31 29.328 31.441 14.597 1.00 0.00 C ATOM 452 CE2 TYR A 31 31.332 32.117 13.381 1.00 0.00 C ATOM 453 CZ TYR A 31 30.641 31.961 14.599 1.00 0.00 C ATOM 454 OH TYR A 31 31.255 32.288 15.766 1.00 0.00 O ATOM 455 OXT TYR A 31 27.556 29.135 8.591 1.00 0.00 O1- ATOM 0 H TYR A 31 28.527 28.385 11.696 1.00 0.00 H new ATOM 0 HA TYR A 31 26.787 30.583 11.421 1.00 0.00 H new ATOM 0 HB2 TYR A 31 29.581 30.007 10.392 1.00 0.00 H new ATOM 0 HB3 TYR A 31 28.791 31.559 10.197 1.00 0.00 H new ATOM 0 HD1 TYR A 31 27.733 30.623 13.391 1.00 0.00 H new ATOM 0 HD2 TYR A 31 31.253 31.859 11.241 1.00 0.00 H new ATOM 0 HE1 TYR A 31 28.779 31.358 15.524 1.00 0.00 H new ATOM 0 HE2 TYR A 31 32.326 32.540 13.374 1.00 0.00 H new ATOM 0 HH TYR A 31 32.154 32.629 15.578 1.00 0.00 H new