USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 231 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 1 ALA N :NH3+ 130:sc= 0.0702 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.451 K(o=0.45,f=-0.12) USER MOD Single : A 11 SER OG : rot 77:sc= 1.08 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 24.982 22.692 17.692 1.00 0.00 N ATOM 2 CA ALA A 1 23.605 23.071 18.080 1.00 0.00 C ATOM 3 C ALA A 1 23.539 24.518 18.559 1.00 0.00 C ATOM 4 O ALA A 1 24.553 25.079 18.966 1.00 0.00 O ATOM 5 CB ALA A 1 23.043 22.130 19.152 1.00 0.00 C ATOM 0 H1 ALA A 1 25.240 21.798 18.156 1.00 0.00 H new ATOM 0 H2 ALA A 1 25.032 22.573 16.660 1.00 0.00 H new ATOM 0 H3 ALA A 1 25.644 23.438 17.987 1.00 0.00 H new ATOM 0 HA ALA A 1 22.986 22.978 17.187 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.031 22.439 19.412 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.024 21.110 18.767 1.00 0.00 H new ATOM 0 HB3 ALA A 1 23.674 22.171 20.040 1.00 0.00 H new ATOM 13 N PHE A 2 22.346 25.117 18.516 1.00 0.00 N ATOM 14 CA PHE A 2 22.105 26.505 18.934 1.00 0.00 C ATOM 15 C PHE A 2 21.882 26.657 20.452 1.00 0.00 C ATOM 16 O PHE A 2 21.537 25.701 21.155 1.00 0.00 O ATOM 17 CB PHE A 2 20.907 27.069 18.150 1.00 0.00 C ATOM 18 CG PHE A 2 20.981 26.943 16.633 1.00 0.00 C ATOM 19 CD1 PHE A 2 19.837 26.554 15.908 1.00 0.00 C ATOM 20 CD2 PHE A 2 22.172 27.242 15.939 1.00 0.00 C ATOM 21 CE1 PHE A 2 19.883 26.461 14.506 1.00 0.00 C ATOM 22 CE2 PHE A 2 22.220 27.135 14.537 1.00 0.00 C ATOM 23 CZ PHE A 2 21.076 26.747 13.820 1.00 0.00 C ATOM 0 H PHE A 2 21.505 24.645 18.184 1.00 0.00 H new ATOM 0 HA PHE A 2 23.006 27.074 18.708 1.00 0.00 H new ATOM 0 HB2 PHE A 2 20.004 26.564 18.493 1.00 0.00 H new ATOM 0 HB3 PHE A 2 20.798 28.124 18.402 1.00 0.00 H new ATOM 0 HD1 PHE A 2 18.920 26.326 16.432 1.00 0.00 H new ATOM 0 HD2 PHE A 2 23.050 27.554 16.485 1.00 0.00 H new ATOM 0 HE1 PHE A 2 19.001 26.169 13.955 1.00 0.00 H new ATOM 0 HE2 PHE A 2 23.138 27.352 14.011 1.00 0.00 H new ATOM 0 HZ PHE A 2 21.113 26.669 12.743 1.00 0.00 H new ATOM 33 N CYS A 3 22.033 27.881 20.958 1.00 0.00 N ATOM 34 CA CYS A 3 21.740 28.282 22.335 1.00 0.00 C ATOM 35 C CYS A 3 20.251 28.131 22.713 1.00 0.00 C ATOM 36 O CYS A 3 19.402 28.829 22.155 1.00 0.00 O ATOM 37 CB CYS A 3 22.145 29.758 22.485 1.00 0.00 C ATOM 38 SG CYS A 3 23.878 30.082 22.862 1.00 0.00 S ATOM 0 H CYS A 3 22.379 28.656 20.393 1.00 0.00 H new ATOM 0 HA CYS A 3 22.299 27.626 23.002 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.894 30.276 21.559 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.536 30.201 23.273 1.00 0.00 H new ATOM 43 N ASN A 4 19.926 27.293 23.711 1.00 0.00 N ATOM 44 CA ASN A 4 18.589 27.282 24.338 1.00 0.00 C ATOM 45 C ASN A 4 18.492 28.397 25.399 1.00 0.00 C ATOM 46 O ASN A 4 18.462 28.129 26.605 1.00 0.00 O ATOM 47 CB ASN A 4 18.119 25.891 24.823 1.00 0.00 C ATOM 48 CG ASN A 4 19.171 25.092 25.541 1.00 0.00 C ATOM 49 OD1 ASN A 4 19.406 23.918 25.278 1.00 0.00 O ATOM 50 ND2 ASN A 4 19.856 25.737 26.441 1.00 0.00 N ATOM 0 H ASN A 4 20.573 26.610 24.104 1.00 0.00 H new ATOM 0 HA ASN A 4 17.862 27.510 23.559 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.264 26.021 25.487 1.00 0.00 H new ATOM 0 HB3 ASN A 4 17.771 25.319 23.963 1.00 0.00 H new ATOM 0 HD21 ASN A 4 20.607 25.266 26.945 1.00 0.00 H new ATOM 0 HD22 ASN A 4 19.641 26.714 26.642 1.00 0.00 H new ATOM 57 N LEU A 5 18.493 29.656 24.954 1.00 0.00 N ATOM 58 CA LEU A 5 18.524 30.856 25.791 1.00 0.00 C ATOM 59 C LEU A 5 17.457 30.853 26.905 1.00 0.00 C ATOM 60 O LEU A 5 17.735 31.313 28.010 1.00 0.00 O ATOM 61 CB LEU A 5 18.385 32.057 24.839 1.00 0.00 C ATOM 62 CG LEU A 5 18.382 33.442 25.505 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.657 33.722 26.299 1.00 0.00 C ATOM 64 CD2 LEU A 5 18.267 34.517 24.428 1.00 0.00 C ATOM 0 H LEU A 5 18.471 29.875 23.958 1.00 0.00 H new ATOM 0 HA LEU A 5 19.465 30.905 26.340 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.203 32.023 24.119 1.00 0.00 H new ATOM 0 HB3 LEU A 5 17.459 31.944 24.275 1.00 0.00 H new ATOM 0 HG LEU A 5 17.537 33.457 26.193 1.00 0.00 H new ATOM 0 HD11 LEU A 5 19.597 34.714 26.746 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.767 32.976 27.086 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.518 33.676 25.632 1.00 0.00 H new ATOM 0 HD21 LEU A 5 18.264 35.502 24.896 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.114 34.441 23.746 1.00 0.00 H new ATOM 0 HD23 LEU A 5 17.340 34.377 23.872 1.00 0.00 H new ATOM 76 N ARG A 6 16.285 30.243 26.675 1.00 0.00 N ATOM 77 CA ARG A 6 15.259 30.015 27.709 1.00 0.00 C ATOM 78 C ARG A 6 15.790 29.177 28.876 1.00 0.00 C ATOM 79 O ARG A 6 15.715 29.622 30.017 1.00 0.00 O ATOM 80 CB ARG A 6 14.028 29.348 27.065 1.00 0.00 C ATOM 81 CG ARG A 6 12.806 29.143 27.988 1.00 0.00 C ATOM 82 CD ARG A 6 11.922 30.386 28.189 1.00 0.00 C ATOM 83 NE ARG A 6 12.584 31.450 28.966 1.00 0.00 N ATOM 84 CZ ARG A 6 12.446 31.719 30.254 1.00 0.00 C ATOM 85 NH1 ARG A 6 11.664 31.056 31.053 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 13.101 32.693 30.810 1.00 0.00 N ATOM 0 H ARG A 6 16.018 29.889 25.756 1.00 0.00 H new ATOM 0 HA ARG A 6 14.974 30.980 28.127 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.717 29.952 26.213 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.329 28.376 26.674 1.00 0.00 H new ATOM 0 HG2 ARG A 6 12.191 28.342 27.578 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.159 28.806 28.963 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.635 30.781 27.215 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.003 30.092 28.697 1.00 0.00 H new ATOM 0 HE ARG A 6 13.225 32.051 28.448 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.111 30.277 30.695 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.603 31.315 32.038 1.00 0.00 H new ATOM 0 HH21 ARG A 6 13.735 33.265 30.252 1.00 0.00 H new ATOM 0 HH22 ARG A 6 12.982 32.886 31.805 1.00 0.00 H new ATOM 100 N ARG A 7 16.355 27.986 28.622 1.00 0.00 N ATOM 101 CA ARG A 7 16.873 27.105 29.698 1.00 0.00 C ATOM 102 C ARG A 7 18.103 27.698 30.401 1.00 0.00 C ATOM 103 O ARG A 7 18.306 27.470 31.596 1.00 0.00 O ATOM 104 CB ARG A 7 17.178 25.687 29.178 1.00 0.00 C ATOM 105 CG ARG A 7 16.048 24.976 28.407 1.00 0.00 C ATOM 106 CD ARG A 7 14.655 24.969 29.059 1.00 0.00 C ATOM 107 NE ARG A 7 14.566 24.163 30.294 1.00 0.00 N ATOM 108 CZ ARG A 7 13.463 23.648 30.816 1.00 0.00 C ATOM 109 NH1 ARG A 7 12.312 23.649 30.209 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 13.500 23.127 32.004 1.00 0.00 N ATOM 0 H ARG A 7 16.468 27.605 27.683 1.00 0.00 H new ATOM 0 HA ARG A 7 16.077 27.032 30.439 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.051 25.743 28.528 1.00 0.00 H new ATOM 0 HB3 ARG A 7 17.454 25.064 30.029 1.00 0.00 H new ATOM 0 HG2 ARG A 7 15.961 25.444 27.426 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.350 23.942 28.241 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.368 25.996 29.288 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.931 24.589 28.338 1.00 0.00 H new ATOM 0 HE ARG A 7 15.438 23.986 30.793 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.226 24.062 29.280 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.496 23.237 30.662 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.374 23.116 32.529 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.655 22.728 32.413 1.00 0.00 H new ATOM 124 N CYS A 8 18.889 28.509 29.696 1.00 0.00 N ATOM 125 CA CYS A 8 19.961 29.302 30.251 1.00 0.00 C ATOM 126 C CYS A 8 19.441 30.400 31.200 1.00 0.00 C ATOM 127 O CYS A 8 19.919 30.499 32.328 1.00 0.00 O ATOM 128 CB CYS A 8 20.711 29.868 29.051 1.00 0.00 C ATOM 129 SG CYS A 8 21.424 28.616 27.948 1.00 0.00 S ATOM 0 H CYS A 8 18.786 28.630 28.688 1.00 0.00 H new ATOM 0 HA CYS A 8 20.621 28.701 30.876 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.030 30.495 28.476 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.511 30.514 29.411 1.00 0.00 H new ATOM 134 N GLU A 9 18.405 31.155 30.810 1.00 0.00 N ATOM 135 CA GLU A 9 17.733 32.122 31.687 1.00 0.00 C ATOM 136 C GLU A 9 17.173 31.466 32.960 1.00 0.00 C ATOM 137 O GLU A 9 17.390 32.011 34.043 1.00 0.00 O ATOM 138 CB GLU A 9 16.610 32.859 30.932 1.00 0.00 C ATOM 139 CG GLU A 9 17.123 34.011 30.058 1.00 0.00 C ATOM 140 CD GLU A 9 15.997 34.813 29.385 1.00 0.00 C ATOM 141 OE1 GLU A 9 16.266 35.932 28.887 1.00 0.00 O ATOM 142 OE2 GLU A 9 14.821 34.372 29.337 1.00 0.00 O1- ATOM 0 H GLU A 9 18.008 31.111 29.872 1.00 0.00 H new ATOM 0 HA GLU A 9 18.489 32.844 31.996 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.075 32.146 30.305 1.00 0.00 H new ATOM 0 HB3 GLU A 9 15.893 33.251 31.653 1.00 0.00 H new ATOM 0 HG2 GLU A 9 17.722 34.684 30.671 1.00 0.00 H new ATOM 0 HG3 GLU A 9 17.782 33.608 29.289 1.00 0.00 H new ATOM 149 N LEU A 10 16.536 30.285 32.862 1.00 0.00 N ATOM 150 CA LEU A 10 16.087 29.504 34.031 1.00 0.00 C ATOM 151 C LEU A 10 17.250 29.165 34.971 1.00 0.00 C ATOM 152 O LEU A 10 17.172 29.400 36.178 1.00 0.00 O ATOM 153 CB LEU A 10 15.436 28.169 33.607 1.00 0.00 C ATOM 154 CG LEU A 10 14.164 28.242 32.759 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.692 26.829 32.424 1.00 0.00 C ATOM 156 CD2 LEU A 10 13.023 28.967 33.462 1.00 0.00 C ATOM 0 H LEU A 10 16.317 29.844 31.969 1.00 0.00 H new ATOM 0 HA LEU A 10 15.361 30.134 34.545 1.00 0.00 H new ATOM 0 HB2 LEU A 10 16.178 27.594 33.052 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.206 27.605 34.511 1.00 0.00 H new ATOM 0 HG LEU A 10 14.420 28.803 31.860 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.786 26.882 31.820 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.470 26.308 31.866 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.482 26.287 33.346 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.149 28.987 32.811 1.00 0.00 H new ATOM 0 HD22 LEU A 10 12.776 28.446 34.387 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.327 29.988 33.692 1.00 0.00 H new ATOM 168 N SER A 11 18.328 28.618 34.410 1.00 0.00 N ATOM 169 CA SER A 11 19.501 28.167 35.175 1.00 0.00 C ATOM 170 C SER A 11 20.195 29.324 35.910 1.00 0.00 C ATOM 171 O SER A 11 20.557 29.187 37.082 1.00 0.00 O ATOM 172 CB SER A 11 20.496 27.444 34.257 1.00 0.00 C ATOM 173 OG SER A 11 19.869 26.338 33.621 1.00 0.00 O ATOM 0 H SER A 11 18.417 28.472 33.404 1.00 0.00 H new ATOM 0 HA SER A 11 19.143 27.470 35.933 1.00 0.00 H new ATOM 0 HB2 SER A 11 20.877 28.136 33.506 1.00 0.00 H new ATOM 0 HB3 SER A 11 21.353 27.101 34.837 1.00 0.00 H new ATOM 0 HG SER A 11 19.297 26.660 32.893 1.00 0.00 H new ATOM 179 N CYS A 12 20.327 30.482 35.256 1.00 0.00 N ATOM 180 CA CYS A 12 20.904 31.690 35.847 1.00 0.00 C ATOM 181 C CYS A 12 19.934 32.442 36.788 1.00 0.00 C ATOM 182 O CYS A 12 20.395 33.153 37.682 1.00 0.00 O ATOM 183 CB CYS A 12 21.412 32.597 34.721 1.00 0.00 C ATOM 184 SG CYS A 12 22.610 31.839 33.582 1.00 0.00 S ATOM 0 H CYS A 12 20.031 30.607 34.288 1.00 0.00 H new ATOM 0 HA CYS A 12 21.734 31.386 36.485 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.555 32.942 34.142 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.871 33.479 35.168 1.00 0.00 H new ATOM 189 N ARG A 13 18.606 32.256 36.676 1.00 0.00 N ATOM 190 CA ARG A 13 17.614 32.858 37.597 1.00 0.00 C ATOM 191 C ARG A 13 17.840 32.417 39.044 1.00 0.00 C ATOM 192 O ARG A 13 17.748 33.248 39.946 1.00 0.00 O ATOM 193 CB ARG A 13 16.184 32.559 37.097 1.00 0.00 C ATOM 194 CG ARG A 13 15.046 33.345 37.781 1.00 0.00 C ATOM 195 CD ARG A 13 14.482 32.763 39.088 1.00 0.00 C ATOM 196 NE ARG A 13 13.968 31.390 38.913 1.00 0.00 N ATOM 197 CZ ARG A 13 12.909 30.833 39.470 1.00 0.00 C ATOM 198 NH1 ARG A 13 12.026 31.479 40.173 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 12.740 29.559 39.299 1.00 0.00 N ATOM 0 H ARG A 13 18.186 31.683 35.944 1.00 0.00 H new ATOM 0 HA ARG A 13 17.746 33.940 37.596 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.146 32.762 36.027 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.991 31.494 37.227 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.407 34.353 37.987 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.225 33.439 37.070 1.00 0.00 H new ATOM 0 HD2 ARG A 13 15.262 32.762 39.849 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.680 33.405 39.453 1.00 0.00 H new ATOM 0 HE ARG A 13 14.501 30.794 38.279 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.129 32.483 40.323 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.231 30.982 40.574 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.413 29.024 38.750 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.934 29.091 39.713 1.00 0.00 H new ATOM 213 N SER A 14 18.256 31.168 39.277 1.00 0.00 N ATOM 214 CA SER A 14 18.680 30.682 40.602 1.00 0.00 C ATOM 215 C SER A 14 19.905 31.420 41.168 1.00 0.00 C ATOM 216 O SER A 14 20.086 31.459 42.385 1.00 0.00 O ATOM 217 CB SER A 14 19.049 29.199 40.534 1.00 0.00 C ATOM 218 OG SER A 14 17.972 28.405 40.084 1.00 0.00 O ATOM 0 H SER A 14 18.310 30.457 38.548 1.00 0.00 H new ATOM 0 HA SER A 14 17.827 30.864 41.256 1.00 0.00 H new ATOM 0 HB2 SER A 14 19.900 29.068 39.866 1.00 0.00 H new ATOM 0 HB3 SER A 14 19.363 28.858 41.521 1.00 0.00 H new ATOM 0 HG SER A 14 18.249 27.465 40.053 1.00 0.00 H new ATOM 224 N LEU A 15 20.739 32.000 40.301 1.00 0.00 N ATOM 225 CA LEU A 15 21.932 32.786 40.649 1.00 0.00 C ATOM 226 C LEU A 15 21.647 34.301 40.728 1.00 0.00 C ATOM 227 O LEU A 15 22.537 35.079 41.085 1.00 0.00 O ATOM 228 CB LEU A 15 23.049 32.480 39.631 1.00 0.00 C ATOM 229 CG LEU A 15 23.310 30.995 39.316 1.00 0.00 C ATOM 230 CD1 LEU A 15 24.497 30.887 38.363 1.00 0.00 C ATOM 231 CD2 LEU A 15 23.619 30.173 40.562 1.00 0.00 C ATOM 0 H LEU A 15 20.598 31.933 39.293 1.00 0.00 H new ATOM 0 HA LEU A 15 22.253 32.492 41.648 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.807 32.988 38.698 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.976 32.917 40.001 1.00 0.00 H new ATOM 0 HG LEU A 15 22.399 30.597 38.869 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.687 29.838 38.136 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.273 31.423 37.441 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.380 31.323 38.831 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.794 29.135 40.279 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.509 30.571 41.049 1.00 0.00 H new ATOM 0 HD23 LEU A 15 22.775 30.224 41.250 1.00 0.00 H new ATOM 243 N GLY A 16 20.419 34.726 40.392 1.00 0.00 N ATOM 244 CA GLY A 16 19.930 36.103 40.477 1.00 0.00 C ATOM 245 C GLY A 16 20.149 36.983 39.234 1.00 0.00 C ATOM 246 O GLY A 16 20.031 38.200 39.362 1.00 0.00 O ATOM 0 H GLY A 16 19.709 34.085 40.037 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.862 36.074 40.691 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.413 36.585 41.327 1.00 0.00 H new ATOM 250 N LEU A 17 20.489 36.417 38.066 1.00 0.00 N ATOM 251 CA LEU A 17 20.872 37.188 36.867 1.00 0.00 C ATOM 252 C LEU A 17 20.532 36.500 35.523 1.00 0.00 C ATOM 253 O LEU A 17 19.945 35.411 35.493 1.00 0.00 O ATOM 254 CB LEU A 17 22.350 37.628 37.016 1.00 0.00 C ATOM 255 CG LEU A 17 23.458 36.598 36.722 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.819 37.188 37.104 1.00 0.00 C ATOM 257 CD2 LEU A 17 23.323 35.298 37.506 1.00 0.00 C ATOM 0 H LEU A 17 20.507 35.407 37.923 1.00 0.00 H new ATOM 0 HA LEU A 17 20.250 38.082 36.815 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.509 38.483 36.358 1.00 0.00 H new ATOM 0 HB3 LEU A 17 22.489 37.982 38.038 1.00 0.00 H new ATOM 0 HG LEU A 17 23.368 36.375 35.659 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.603 36.459 36.896 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.000 38.092 36.522 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.824 37.433 38.166 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.141 34.627 37.242 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.359 35.512 38.574 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.372 34.824 37.263 1.00 0.00 H new ATOM 269 N LEU A 18 20.835 37.166 34.401 1.00 0.00 N ATOM 270 CA LEU A 18 20.592 36.687 33.029 1.00 0.00 C ATOM 271 C LEU A 18 21.547 35.549 32.635 1.00 0.00 C ATOM 272 O LEU A 18 22.533 35.308 33.324 1.00 0.00 O ATOM 273 CB LEU A 18 20.742 37.857 32.035 1.00 0.00 C ATOM 274 CG LEU A 18 19.688 38.959 32.205 1.00 0.00 C ATOM 275 CD1 LEU A 18 20.143 40.223 31.482 1.00 0.00 C ATOM 276 CD2 LEU A 18 18.328 38.532 31.648 1.00 0.00 C ATOM 0 H LEU A 18 21.272 38.087 34.422 1.00 0.00 H new ATOM 0 HA LEU A 18 19.576 36.293 32.994 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.733 38.295 32.152 1.00 0.00 H new ATOM 0 HB3 LEU A 18 20.684 37.467 31.019 1.00 0.00 H new ATOM 0 HG LEU A 18 19.579 39.149 33.273 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.392 41.003 31.605 1.00 0.00 H new ATOM 0 HD12 LEU A 18 21.090 40.562 31.902 1.00 0.00 H new ATOM 0 HD13 LEU A 18 20.273 40.009 30.421 1.00 0.00 H new ATOM 0 HD21 LEU A 18 17.608 39.339 31.787 1.00 0.00 H new ATOM 0 HD22 LEU A 18 18.424 38.310 30.585 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.982 37.643 32.175 1.00 0.00 H new ATOM 288 N GLY A 19 21.271 34.888 31.507 1.00 0.00 N ATOM 289 CA GLY A 19 22.042 33.766 30.942 1.00 0.00 C ATOM 290 C GLY A 19 22.271 33.870 29.431 1.00 0.00 C ATOM 291 O GLY A 19 21.807 33.012 28.679 1.00 0.00 O ATOM 0 H GLY A 19 20.465 35.129 30.931 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.008 33.713 31.443 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.520 32.834 31.157 1.00 0.00 H new ATOM 295 N LYS A 20 22.936 34.940 28.980 1.00 0.00 N ATOM 296 CA LYS A 20 23.081 35.353 27.579 1.00 0.00 C ATOM 297 C LYS A 20 23.898 34.374 26.732 1.00 0.00 C ATOM 298 O LYS A 20 24.835 33.743 27.220 1.00 0.00 O ATOM 299 CB LYS A 20 23.719 36.755 27.548 1.00 0.00 C ATOM 300 CG LYS A 20 22.991 37.815 28.396 1.00 0.00 C ATOM 301 CD LYS A 20 21.637 38.200 27.797 1.00 0.00 C ATOM 302 CE LYS A 20 21.859 39.115 26.598 1.00 0.00 C ATOM 303 NZ LYS A 20 20.580 39.605 26.040 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.414 35.576 29.618 1.00 0.00 H new ATOM 0 HA LYS A 20 22.087 35.366 27.133 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.749 36.678 27.895 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.756 37.099 26.514 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.845 37.433 29.406 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.616 38.704 28.479 1.00 0.00 H new ATOM 0 HD2 LYS A 20 21.094 37.306 27.491 1.00 0.00 H new ATOM 0 HD3 LYS A 20 21.025 38.704 28.545 1.00 0.00 H new ATOM 0 HE2 LYS A 20 22.475 39.963 26.897 1.00 0.00 H new ATOM 0 HE3 LYS A 20 22.410 38.577 25.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 20.771 40.224 25.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 20.003 38.796 25.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 20.066 40.140 26.769 1.00 0.00 H new ATOM 317 N CYS A 21 23.572 34.281 25.444 1.00 0.00 N ATOM 318 CA CYS A 21 24.310 33.465 24.474 1.00 0.00 C ATOM 319 C CYS A 21 25.498 34.235 23.869 1.00 0.00 C ATOM 320 O CYS A 21 25.294 35.251 23.203 1.00 0.00 O ATOM 321 CB CYS A 21 23.346 33.018 23.373 1.00 0.00 C ATOM 322 SG CYS A 21 24.111 31.961 22.118 1.00 0.00 S ATOM 0 H CYS A 21 22.778 34.776 25.037 1.00 0.00 H new ATOM 0 HA CYS A 21 24.721 32.596 24.987 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.513 32.482 23.828 1.00 0.00 H new ATOM 0 HB3 CYS A 21 22.930 33.900 22.887 1.00 0.00 H new ATOM 327 N ILE A 22 26.726 33.730 24.044 1.00 0.00 N ATOM 328 CA ILE A 22 27.975 34.356 23.572 1.00 0.00 C ATOM 329 C ILE A 22 28.831 33.308 22.844 1.00 0.00 C ATOM 330 O ILE A 22 29.319 32.351 23.458 1.00 0.00 O ATOM 331 CB ILE A 22 28.737 35.018 24.751 1.00 0.00 C ATOM 332 CG1 ILE A 22 27.883 36.120 25.426 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.088 35.589 24.273 1.00 0.00 C ATOM 334 CD1 ILE A 22 28.523 36.766 26.662 1.00 0.00 C ATOM 0 H ILE A 22 26.886 32.849 24.532 1.00 0.00 H new ATOM 0 HA ILE A 22 27.740 35.151 22.864 1.00 0.00 H new ATOM 0 HB ILE A 22 28.933 34.247 25.497 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.676 36.899 24.693 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.923 35.691 25.714 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.607 36.049 25.114 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.700 34.784 23.866 1.00 0.00 H new ATOM 0 HG23 ILE A 22 29.914 36.338 23.501 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.852 37.524 27.065 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.704 36.003 27.419 1.00 0.00 H new ATOM 0 HD13 ILE A 22 29.468 37.230 26.381 1.00 0.00 H new ATOM 346 N GLY A 23 29.012 33.457 21.532 1.00 0.00 N ATOM 347 CA GLY A 23 29.725 32.474 20.708 1.00 0.00 C ATOM 348 C GLY A 23 29.019 31.112 20.669 1.00 0.00 C ATOM 349 O GLY A 23 29.680 30.073 20.743 1.00 0.00 O ATOM 0 H GLY A 23 28.669 34.262 21.008 1.00 0.00 H new ATOM 0 HA2 GLY A 23 29.821 32.858 19.693 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.735 32.344 21.097 1.00 0.00 H new ATOM 353 N GLU A 24 27.682 31.120 20.595 1.00 0.00 N ATOM 354 CA GLU A 24 26.810 29.933 20.510 1.00 0.00 C ATOM 355 C GLU A 24 26.831 29.002 21.753 1.00 0.00 C ATOM 356 O GLU A 24 26.436 27.836 21.670 1.00 0.00 O ATOM 357 CB GLU A 24 27.043 29.206 19.173 1.00 0.00 C ATOM 358 CG GLU A 24 27.135 30.140 17.950 1.00 0.00 C ATOM 359 CD GLU A 24 25.835 30.905 17.684 1.00 0.00 C ATOM 360 OE1 GLU A 24 25.748 32.127 17.965 1.00 0.00 O ATOM 361 OE2 GLU A 24 24.866 30.277 17.193 1.00 0.00 O1- ATOM 0 H GLU A 24 27.151 31.991 20.592 1.00 0.00 H new ATOM 0 HA GLU A 24 25.782 30.296 20.524 1.00 0.00 H new ATOM 0 HB2 GLU A 24 27.964 28.627 19.243 1.00 0.00 H new ATOM 0 HB3 GLU A 24 26.232 28.496 19.013 1.00 0.00 H new ATOM 0 HG2 GLU A 24 27.945 30.853 18.104 1.00 0.00 H new ATOM 0 HG3 GLU A 24 27.391 29.552 17.069 1.00 0.00 H new ATOM 368 N GLU A 25 27.228 29.518 22.924 1.00 0.00 N ATOM 369 CA GLU A 25 27.079 28.885 24.249 1.00 0.00 C ATOM 370 C GLU A 25 26.668 29.934 25.299 1.00 0.00 C ATOM 371 O GLU A 25 27.038 31.104 25.189 1.00 0.00 O ATOM 372 CB GLU A 25 28.368 28.166 24.696 1.00 0.00 C ATOM 373 CG GLU A 25 28.735 26.875 23.939 1.00 0.00 C ATOM 374 CD GLU A 25 27.823 25.666 24.225 1.00 0.00 C ATOM 375 OE1 GLU A 25 28.181 24.517 23.863 1.00 0.00 O ATOM 376 OE2 GLU A 25 26.732 25.824 24.818 1.00 0.00 O1- ATOM 0 H GLU A 25 27.683 30.429 22.980 1.00 0.00 H new ATOM 0 HA GLU A 25 26.296 28.132 24.163 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.199 28.865 24.600 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.274 27.925 25.755 1.00 0.00 H new ATOM 0 HG2 GLU A 25 28.713 27.081 22.869 1.00 0.00 H new ATOM 0 HG3 GLU A 25 29.760 26.604 24.191 1.00 0.00 H new ATOM 383 N CYS A 26 25.910 29.542 26.324 1.00 0.00 N ATOM 384 CA CYS A 26 25.397 30.465 27.342 1.00 0.00 C ATOM 385 C CYS A 26 26.430 30.851 28.422 1.00 0.00 C ATOM 386 O CYS A 26 27.363 30.094 28.707 1.00 0.00 O ATOM 387 CB CYS A 26 24.143 29.852 27.969 1.00 0.00 C ATOM 388 SG CYS A 26 22.750 29.664 26.825 1.00 0.00 S ATOM 0 H CYS A 26 25.633 28.572 26.474 1.00 0.00 H new ATOM 0 HA CYS A 26 25.157 31.403 26.842 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.397 28.874 28.377 1.00 0.00 H new ATOM 0 HB3 CYS A 26 23.828 30.475 28.806 1.00 0.00 H new ATOM 393 N ALA A 27 26.225 31.998 29.078 1.00 0.00 N ATOM 394 CA ALA A 27 26.981 32.470 30.244 1.00 0.00 C ATOM 395 C ALA A 27 26.096 33.358 31.141 1.00 0.00 C ATOM 396 O ALA A 27 25.345 34.189 30.624 1.00 0.00 O ATOM 397 CB ALA A 27 28.199 33.263 29.756 1.00 0.00 C ATOM 0 H ALA A 27 25.495 32.653 28.798 1.00 0.00 H new ATOM 0 HA ALA A 27 27.308 31.613 30.833 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.769 33.619 30.614 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.830 32.620 29.143 1.00 0.00 H new ATOM 0 HB3 ALA A 27 27.865 34.115 29.163 1.00 0.00 H new ATOM 403 N CYS A 28 26.167 33.219 32.471 1.00 0.00 N ATOM 404 CA CYS A 28 25.370 34.054 33.374 1.00 0.00 C ATOM 405 C CYS A 28 26.035 35.419 33.624 1.00 0.00 C ATOM 406 O CYS A 28 27.222 35.481 33.960 1.00 0.00 O ATOM 407 CB CYS A 28 25.026 33.350 34.693 1.00 0.00 C ATOM 408 SG CYS A 28 24.361 31.669 34.602 1.00 0.00 S ATOM 0 H CYS A 28 26.765 32.540 32.942 1.00 0.00 H new ATOM 0 HA CYS A 28 24.424 34.232 32.863 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.929 33.321 35.303 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.303 33.968 35.224 1.00 0.00 H new ATOM 413 N VAL A 29 25.277 36.512 33.467 1.00 0.00 N ATOM 414 CA VAL A 29 25.754 37.916 33.523 1.00 0.00 C ATOM 415 C VAL A 29 24.691 38.908 34.058 1.00 0.00 C ATOM 416 O VAL A 29 23.496 38.618 33.950 1.00 0.00 O ATOM 417 CB VAL A 29 26.251 38.410 32.143 1.00 0.00 C ATOM 418 CG1 VAL A 29 27.552 37.729 31.701 1.00 0.00 C ATOM 419 CG2 VAL A 29 25.210 38.238 31.029 1.00 0.00 C ATOM 0 H VAL A 29 24.274 36.449 33.290 1.00 0.00 H new ATOM 0 HA VAL A 29 26.584 37.900 34.229 1.00 0.00 H new ATOM 0 HB VAL A 29 26.435 39.474 32.292 1.00 0.00 H new ATOM 0 HG11 VAL A 29 27.852 38.115 30.727 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.336 37.934 32.430 1.00 0.00 H new ATOM 0 HG13 VAL A 29 27.394 36.653 31.632 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.621 38.603 30.088 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.955 37.183 30.929 1.00 0.00 H new ATOM 0 HG23 VAL A 29 24.313 38.805 31.278 1.00 0.00 H new ATOM 429 N PRO A 30 25.073 40.076 34.624 1.00 0.00 N ATOM 430 CA PRO A 30 24.133 41.077 35.155 1.00 0.00 C ATOM 431 C PRO A 30 23.260 41.784 34.099 1.00 0.00 C ATOM 432 O PRO A 30 23.572 41.767 32.899 1.00 0.00 O ATOM 433 CB PRO A 30 24.987 42.102 35.911 1.00 0.00 C ATOM 434 CG PRO A 30 26.247 41.323 36.266 1.00 0.00 C ATOM 435 CD PRO A 30 26.428 40.431 35.042 1.00 0.00 C ATOM 0 HA PRO A 30 23.411 40.564 35.790 1.00 0.00 H new ATOM 0 HB2 PRO A 30 25.213 42.970 35.292 1.00 0.00 H new ATOM 0 HB3 PRO A 30 24.478 42.469 36.802 1.00 0.00 H new ATOM 0 HG2 PRO A 30 27.102 41.981 36.421 1.00 0.00 H new ATOM 0 HG3 PRO A 30 26.123 40.741 37.179 1.00 0.00 H new ATOM 0 HD2 PRO A 30 26.961 40.955 34.248 1.00 0.00 H new ATOM 0 HD3 PRO A 30 27.011 39.543 35.285 1.00 0.00 H new ATOM 443 N TYR A 31 22.180 42.420 34.585 1.00 0.00 N ATOM 444 CA TYR A 31 21.201 43.228 33.827 1.00 0.00 C ATOM 445 C TYR A 31 21.733 44.598 33.362 1.00 0.00 C ATOM 446 O TYR A 31 21.532 45.619 34.062 1.00 0.00 O ATOM 447 CB TYR A 31 19.916 43.392 34.674 1.00 0.00 C ATOM 448 CG TYR A 31 19.231 42.118 35.136 1.00 0.00 C ATOM 449 CD1 TYR A 31 18.240 41.505 34.341 1.00 0.00 C ATOM 450 CD2 TYR A 31 19.543 41.556 36.392 1.00 0.00 C ATOM 451 CE1 TYR A 31 17.603 40.317 34.767 1.00 0.00 C ATOM 452 CE2 TYR A 31 18.910 40.372 36.826 1.00 0.00 C ATOM 453 CZ TYR A 31 17.946 39.741 36.011 1.00 0.00 C ATOM 454 OH TYR A 31 17.366 38.580 36.423 1.00 0.00 O ATOM 455 OXT TYR A 31 22.342 44.657 32.267 1.00 0.00 O1- ATOM 0 H TYR A 31 21.951 42.383 35.578 1.00 0.00 H new ATOM 0 HA TYR A 31 20.986 42.684 32.907 1.00 0.00 H new ATOM 0 HB2 TYR A 31 20.164 43.983 35.556 1.00 0.00 H new ATOM 0 HB3 TYR A 31 19.198 43.972 34.093 1.00 0.00 H new ATOM 0 HD1 TYR A 31 17.965 41.949 33.396 1.00 0.00 H new ATOM 0 HD2 TYR A 31 20.273 42.036 37.027 1.00 0.00 H new ATOM 0 HE1 TYR A 31 16.855 39.850 34.143 1.00 0.00 H new ATOM 0 HE2 TYR A 31 19.164 39.947 37.786 1.00 0.00 H new ATOM 0 HH TYR A 31 17.722 38.330 37.301 1.00 0.00 H new TER 465 TYR A 31