USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 342 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 Set 1.1: A 34 SER OG : rot -142:sc= 1.12 USER MOD Set 1.2: A 37 THR OG1 : rot -150:sc= 0.964 USER MOD Single : A 1 ALA N :NH3+ -119:sc= 0.0983 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.762 K(o=-0.76,f=-7.7!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 8 SER OG : rot 156:sc= 0.0877 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 169:sc= -0.748 USER MOD Single : A 27 TYR OH : rot 100:sc= -0.702 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0168 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.0684 K(o=-0.068,f=-1.4!) USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.340 -4.247 0.197 1.00 41.54 N ATOM 2 CA ALA A 1 2.016 -3.004 -0.155 1.00 24.13 C ATOM 3 C ALA A 1 3.052 -3.234 -1.250 1.00 52.55 C ATOM 4 O ALA A 1 3.267 -4.364 -1.687 1.00 63.31 O ATOM 5 CB ALA A 1 2.673 -2.394 1.075 1.00 31.51 C ATOM 0 H1 ALA A 1 0.322 -4.155 0.006 1.00 41.54 H new ATOM 0 H2 ALA A 1 1.730 -5.027 -0.370 1.00 41.54 H new ATOM 0 H3 ALA A 1 1.486 -4.447 1.207 1.00 41.54 H new ATOM 0 HA ALA A 1 1.269 -2.309 -0.537 1.00 24.13 H new ATOM 0 HB1 ALA A 1 3.174 -1.467 0.798 1.00 31.51 H new ATOM 0 HB2 ALA A 1 1.913 -2.185 1.828 1.00 31.51 H new ATOM 0 HB3 ALA A 1 3.403 -3.093 1.482 1.00 31.51 H new ATOM 11 N ASP A 2 3.689 -2.154 -1.691 1.00 21.40 N ATOM 12 CA ASP A 2 4.703 -2.238 -2.736 1.00 74.31 C ATOM 13 C ASP A 2 5.950 -1.452 -2.347 1.00 45.44 C ATOM 14 O ASP A 2 5.883 -0.252 -2.084 1.00 15.05 O ATOM 15 CB ASP A 2 4.145 -1.713 -4.060 1.00 63.11 C ATOM 16 CG ASP A 2 3.355 -2.765 -4.814 1.00 24.04 C ATOM 17 OD1 ASP A 2 3.718 -3.956 -4.723 1.00 34.51 O ATOM 18 OD2 ASP A 2 2.375 -2.397 -5.495 1.00 4.31 O ATOM 0 H ASP A 2 3.521 -1.211 -1.341 1.00 21.40 H new ATOM 0 HA ASP A 2 4.980 -3.285 -2.857 1.00 74.31 H new ATOM 0 HB2 ASP A 2 3.505 -0.853 -3.865 1.00 63.11 H new ATOM 0 HB3 ASP A 2 4.967 -1.364 -4.684 1.00 63.11 H new ATOM 23 N ASN A 3 7.089 -2.137 -2.313 1.00 50.44 N ATOM 24 CA ASN A 3 8.352 -1.502 -1.955 1.00 63.01 C ATOM 25 C ASN A 3 9.078 -0.995 -3.198 1.00 21.23 C ATOM 26 O ASN A 3 9.519 -1.781 -4.037 1.00 4.04 O ATOM 27 CB ASN A 3 9.244 -2.486 -1.196 1.00 21.52 C ATOM 28 CG ASN A 3 10.484 -1.823 -0.627 1.00 71.43 C ATOM 29 OD1 ASN A 3 10.700 -0.625 -0.810 1.00 71.33 O ATOM 30 ND2 ASN A 3 11.306 -2.602 0.067 1.00 74.34 N ATOM 0 H ASN A 3 7.163 -3.131 -2.529 1.00 50.44 H new ATOM 0 HA ASN A 3 8.132 -0.650 -1.312 1.00 63.01 H new ATOM 0 HB2 ASN A 3 8.673 -2.939 -0.385 1.00 21.52 H new ATOM 0 HB3 ASN A 3 9.542 -3.293 -1.866 1.00 21.52 H new ATOM 0 HD21 ASN A 3 12.156 -2.212 0.474 1.00 74.34 H new ATOM 0 HD22 ASN A 3 11.087 -3.590 0.193 1.00 74.34 H new ATOM 37 N LYS A 4 9.199 0.323 -3.309 1.00 51.31 N ATOM 38 CA LYS A 4 9.873 0.937 -4.447 1.00 74.03 C ATOM 39 C LYS A 4 11.387 0.907 -4.264 1.00 54.41 C ATOM 40 O LYS A 4 12.138 0.807 -5.235 1.00 32.14 O ATOM 41 CB LYS A 4 9.398 2.381 -4.629 1.00 63.42 C ATOM 42 CG LYS A 4 8.027 2.494 -5.272 1.00 60.23 C ATOM 43 CD LYS A 4 7.202 3.599 -4.635 1.00 35.44 C ATOM 44 CE LYS A 4 6.114 4.096 -5.575 1.00 22.41 C ATOM 45 NZ LYS A 4 4.828 3.375 -5.365 1.00 51.15 N ATOM 0 H LYS A 4 8.839 0.987 -2.624 1.00 51.31 H new ATOM 0 HA LYS A 4 9.622 0.363 -5.339 1.00 74.03 H new ATOM 0 HB2 LYS A 4 9.375 2.872 -3.656 1.00 63.42 H new ATOM 0 HB3 LYS A 4 10.122 2.918 -5.241 1.00 63.42 H new ATOM 0 HG2 LYS A 4 8.139 2.691 -6.338 1.00 60.23 H new ATOM 0 HG3 LYS A 4 7.500 1.544 -5.177 1.00 60.23 H new ATOM 0 HD2 LYS A 4 6.749 3.231 -3.714 1.00 35.44 H new ATOM 0 HD3 LYS A 4 7.854 4.429 -4.360 1.00 35.44 H new ATOM 0 HE2 LYS A 4 5.961 5.164 -5.421 1.00 22.41 H new ATOM 0 HE3 LYS A 4 6.439 3.966 -6.607 1.00 22.41 H new ATOM 0 HZ1 LYS A 4 4.112 3.742 -6.024 1.00 51.15 H new ATOM 0 HZ2 LYS A 4 4.968 2.359 -5.537 1.00 51.15 H new ATOM 0 HZ3 LYS A 4 4.505 3.520 -4.387 1.00 51.15 H new ATOM 59 N CYS A 5 11.829 0.994 -3.014 1.00 34.00 N ATOM 60 CA CYS A 5 13.253 0.976 -2.703 1.00 13.11 C ATOM 61 C CYS A 5 13.932 -0.237 -3.332 1.00 33.23 C ATOM 62 O CYS A 5 15.038 -0.136 -3.861 1.00 73.24 O ATOM 63 CB CYS A 5 13.465 0.965 -1.188 1.00 20.23 C ATOM 64 SG CYS A 5 13.038 2.533 -0.365 1.00 52.24 S ATOM 0 H CYS A 5 11.221 1.078 -2.199 1.00 34.00 H new ATOM 0 HA CYS A 5 13.702 1.878 -3.119 1.00 13.11 H new ATOM 0 HB2 CYS A 5 12.866 0.165 -0.754 1.00 20.23 H new ATOM 0 HB3 CYS A 5 14.509 0.730 -0.980 1.00 20.23 H new ATOM 69 N GLU A 6 13.260 -1.383 -3.269 1.00 3.12 N ATOM 70 CA GLU A 6 13.799 -2.615 -3.832 1.00 25.34 C ATOM 71 C GLU A 6 14.109 -2.446 -5.316 1.00 45.51 C ATOM 72 O GLU A 6 14.979 -3.124 -5.861 1.00 20.12 O ATOM 73 CB GLU A 6 12.812 -3.767 -3.634 1.00 72.22 C ATOM 74 CG GLU A 6 13.478 -5.086 -3.279 1.00 52.03 C ATOM 75 CD GLU A 6 13.554 -5.317 -1.783 1.00 3.24 C ATOM 76 OE1 GLU A 6 14.067 -4.427 -1.071 1.00 70.43 O ATOM 77 OE2 GLU A 6 13.102 -6.386 -1.323 1.00 1.03 O ATOM 0 H GLU A 6 12.343 -1.483 -2.834 1.00 3.12 H new ATOM 0 HA GLU A 6 14.727 -2.847 -3.309 1.00 25.34 H new ATOM 0 HB2 GLU A 6 12.109 -3.500 -2.844 1.00 72.22 H new ATOM 0 HB3 GLU A 6 12.231 -3.897 -4.547 1.00 72.22 H new ATOM 0 HG2 GLU A 6 12.925 -5.904 -3.741 1.00 52.03 H new ATOM 0 HG3 GLU A 6 14.484 -5.105 -3.697 1.00 52.03 H new ATOM 84 N ASN A 7 13.390 -1.535 -5.964 1.00 45.23 N ATOM 85 CA ASN A 7 13.587 -1.276 -7.386 1.00 43.10 C ATOM 86 C ASN A 7 14.554 -0.115 -7.599 1.00 11.22 C ATOM 87 O ASN A 7 15.234 -0.039 -8.622 1.00 21.40 O ATOM 88 CB ASN A 7 12.248 -0.970 -8.060 1.00 43.50 C ATOM 89 CG ASN A 7 11.226 -2.068 -7.841 1.00 62.34 C ATOM 90 OD1 ASN A 7 10.173 -1.842 -7.245 1.00 61.04 O ATOM 91 ND2 ASN A 7 11.534 -3.267 -8.324 1.00 54.41 N ATOM 0 H ASN A 7 12.666 -0.964 -5.527 1.00 45.23 H new ATOM 0 HA ASN A 7 14.017 -2.170 -7.837 1.00 43.10 H new ATOM 0 HB2 ASN A 7 11.856 -0.030 -7.672 1.00 43.50 H new ATOM 0 HB3 ASN A 7 12.406 -0.833 -9.130 1.00 43.50 H new ATOM 0 HD21 ASN A 7 10.886 -4.046 -8.207 1.00 54.41 H new ATOM 0 HD22 ASN A 7 12.419 -3.409 -8.812 1.00 54.41 H new ATOM 98 N SER A 8 14.609 0.788 -6.625 1.00 23.02 N ATOM 99 CA SER A 8 15.490 1.947 -6.706 1.00 41.33 C ATOM 100 C SER A 8 16.595 1.865 -5.657 1.00 52.13 C ATOM 101 O SER A 8 16.347 2.034 -4.463 1.00 12.33 O ATOM 102 CB SER A 8 14.689 3.237 -6.520 1.00 12.15 C ATOM 103 OG SER A 8 15.543 4.331 -6.231 1.00 33.30 O ATOM 0 H SER A 8 14.054 0.739 -5.771 1.00 23.02 H new ATOM 0 HA SER A 8 15.951 1.953 -7.694 1.00 41.33 H new ATOM 0 HB2 SER A 8 14.117 3.447 -7.424 1.00 12.15 H new ATOM 0 HB3 SER A 8 13.970 3.109 -5.711 1.00 12.15 H new ATOM 0 HG SER A 8 15.102 5.167 -6.489 1.00 33.30 H new ATOM 109 N LEU A 9 17.815 1.604 -6.112 1.00 43.01 N ATOM 110 CA LEU A 9 18.960 1.499 -5.214 1.00 62.12 C ATOM 111 C LEU A 9 19.208 2.819 -4.491 1.00 20.20 C ATOM 112 O LEU A 9 19.608 2.835 -3.327 1.00 22.52 O ATOM 113 CB LEU A 9 20.210 1.090 -5.995 1.00 62.33 C ATOM 114 CG LEU A 9 20.885 2.195 -6.808 1.00 64.11 C ATOM 115 CD1 LEU A 9 21.952 2.892 -5.978 1.00 13.51 C ATOM 116 CD2 LEU A 9 21.488 1.626 -8.084 1.00 60.04 C ATOM 0 H LEU A 9 18.037 1.461 -7.097 1.00 43.01 H new ATOM 0 HA LEU A 9 18.737 0.734 -4.470 1.00 62.12 H new ATOM 0 HB2 LEU A 9 20.939 0.688 -5.291 1.00 62.33 H new ATOM 0 HB3 LEU A 9 19.941 0.280 -6.673 1.00 62.33 H new ATOM 0 HG LEU A 9 20.129 2.930 -7.083 1.00 64.11 H new ATOM 0 HD11 LEU A 9 22.422 3.675 -6.573 1.00 13.51 H new ATOM 0 HD12 LEU A 9 21.494 3.334 -5.093 1.00 13.51 H new ATOM 0 HD13 LEU A 9 22.706 2.167 -5.672 1.00 13.51 H new ATOM 0 HD21 LEU A 9 21.964 2.427 -8.650 1.00 60.04 H new ATOM 0 HD22 LEU A 9 22.231 0.870 -7.830 1.00 60.04 H new ATOM 0 HD23 LEU A 9 20.701 1.173 -8.688 1.00 60.04 H new ATOM 128 N ARG A 10 18.966 3.924 -5.188 1.00 14.10 N ATOM 129 CA ARG A 10 19.161 5.249 -4.612 1.00 25.01 C ATOM 130 C ARG A 10 18.104 5.542 -3.552 1.00 3.55 C ATOM 131 O ARG A 10 18.406 6.106 -2.500 1.00 11.45 O ATOM 132 CB ARG A 10 19.112 6.317 -5.706 1.00 74.33 C ATOM 133 CG ARG A 10 20.427 6.490 -6.449 1.00 34.23 C ATOM 134 CD ARG A 10 20.413 7.734 -7.324 1.00 32.44 C ATOM 135 NE ARG A 10 20.598 7.411 -8.736 1.00 12.30 N ATOM 136 CZ ARG A 10 19.618 6.990 -9.528 1.00 62.00 C ATOM 137 NH1 ARG A 10 18.391 6.841 -9.049 1.00 1.25 N ATOM 138 NH2 ARG A 10 19.865 6.717 -10.803 1.00 21.11 N ATOM 0 H ARG A 10 18.634 3.928 -6.153 1.00 14.10 H new ATOM 0 HA ARG A 10 20.142 5.270 -4.137 1.00 25.01 H new ATOM 0 HB2 ARG A 10 18.332 6.056 -6.421 1.00 74.33 H new ATOM 0 HB3 ARG A 10 18.829 7.270 -5.259 1.00 74.33 H new ATOM 0 HG2 ARG A 10 21.245 6.557 -5.732 1.00 34.23 H new ATOM 0 HG3 ARG A 10 20.616 5.612 -7.066 1.00 34.23 H new ATOM 0 HD2 ARG A 10 19.467 8.259 -7.193 1.00 32.44 H new ATOM 0 HD3 ARG A 10 21.202 8.413 -7.001 1.00 32.44 H new ATOM 0 HE ARG A 10 21.531 7.514 -9.136 1.00 12.30 H new ATOM 0 HH11 ARG A 10 18.197 7.050 -8.070 1.00 1.25 H new ATOM 0 HH12 ARG A 10 17.641 6.518 -9.660 1.00 1.25 H new ATOM 0 HH21 ARG A 10 20.808 6.830 -11.175 1.00 21.11 H new ATOM 0 HH22 ARG A 10 19.112 6.394 -11.410 1.00 21.11 H new ATOM 152 N ARG A 11 16.865 5.157 -3.836 1.00 72.43 N ATOM 153 CA ARG A 11 15.763 5.380 -2.908 1.00 72.23 C ATOM 154 C ARG A 11 15.999 4.639 -1.595 1.00 61.14 C ATOM 155 O ARG A 11 15.679 5.145 -0.520 1.00 45.14 O ATOM 156 CB ARG A 11 14.442 4.925 -3.532 1.00 43.04 C ATOM 157 CG ARG A 11 13.219 5.309 -2.716 1.00 72.03 C ATOM 158 CD ARG A 11 12.781 6.736 -3.006 1.00 43.21 C ATOM 159 NE ARG A 11 11.931 6.818 -4.191 1.00 12.25 N ATOM 160 CZ ARG A 11 10.673 6.393 -4.223 1.00 31.41 C ATOM 161 NH1 ARG A 11 10.122 5.858 -3.142 1.00 3.45 N ATOM 162 NH2 ARG A 11 9.963 6.501 -5.339 1.00 11.55 N ATOM 0 H ARG A 11 16.598 4.689 -4.702 1.00 72.43 H new ATOM 0 HA ARG A 11 15.709 6.448 -2.698 1.00 72.23 H new ATOM 0 HB2 ARG A 11 14.353 5.357 -4.529 1.00 43.04 H new ATOM 0 HB3 ARG A 11 14.462 3.842 -3.654 1.00 43.04 H new ATOM 0 HG2 ARG A 11 12.401 4.624 -2.940 1.00 72.03 H new ATOM 0 HG3 ARG A 11 13.441 5.204 -1.654 1.00 72.03 H new ATOM 0 HD2 ARG A 11 12.242 7.132 -2.145 1.00 43.21 H new ATOM 0 HD3 ARG A 11 13.661 7.364 -3.147 1.00 43.21 H new ATOM 0 HE ARG A 11 12.325 7.224 -5.040 1.00 12.25 H new ATOM 0 HH11 ARG A 11 10.664 5.772 -2.283 1.00 3.45 H new ATOM 0 HH12 ARG A 11 9.156 5.533 -3.170 1.00 3.45 H new ATOM 0 HH21 ARG A 11 10.383 6.911 -6.173 1.00 11.55 H new ATOM 0 HH22 ARG A 11 8.997 6.174 -5.363 1.00 11.55 H new ATOM 176 N GLU A 12 16.560 3.438 -1.692 1.00 62.43 N ATOM 177 CA GLU A 12 16.837 2.627 -0.512 1.00 44.32 C ATOM 178 C GLU A 12 18.004 3.206 0.283 1.00 23.21 C ATOM 179 O GLU A 12 17.905 3.406 1.494 1.00 30.00 O ATOM 180 CB GLU A 12 17.148 1.185 -0.918 1.00 32.00 C ATOM 181 CG GLU A 12 17.175 0.216 0.252 1.00 2.01 C ATOM 182 CD GLU A 12 18.563 0.049 0.839 1.00 43.10 C ATOM 183 OE1 GLU A 12 19.462 -0.423 0.111 1.00 53.21 O ATOM 184 OE2 GLU A 12 18.751 0.390 2.025 1.00 25.24 O ATOM 0 H GLU A 12 16.831 3.005 -2.575 1.00 62.43 H new ATOM 0 HA GLU A 12 15.949 2.635 0.120 1.00 44.32 H new ATOM 0 HB2 GLU A 12 16.402 0.850 -1.639 1.00 32.00 H new ATOM 0 HB3 GLU A 12 18.114 1.159 -1.423 1.00 32.00 H new ATOM 0 HG2 GLU A 12 16.497 0.570 1.028 1.00 2.01 H new ATOM 0 HG3 GLU A 12 16.804 -0.755 -0.077 1.00 2.01 H new ATOM 191 N ILE A 13 19.109 3.471 -0.406 1.00 54.25 N ATOM 192 CA ILE A 13 20.294 4.027 0.235 1.00 71.24 C ATOM 193 C ILE A 13 19.987 5.370 0.888 1.00 40.12 C ATOM 194 O ILE A 13 20.542 5.704 1.934 1.00 12.12 O ATOM 195 CB ILE A 13 21.445 4.209 -0.772 1.00 2.20 C ATOM 196 CG1 ILE A 13 21.820 2.865 -1.400 1.00 51.55 C ATOM 197 CG2 ILE A 13 22.652 4.836 -0.089 1.00 33.41 C ATOM 198 CD1 ILE A 13 22.488 2.996 -2.751 1.00 70.44 C ATOM 0 H ILE A 13 19.208 3.310 -1.408 1.00 54.25 H new ATOM 0 HA ILE A 13 20.602 3.316 1.001 1.00 71.24 H new ATOM 0 HB ILE A 13 21.112 4.879 -1.565 1.00 2.20 H new ATOM 0 HG12 ILE A 13 22.487 2.331 -0.724 1.00 51.55 H new ATOM 0 HG13 ILE A 13 20.920 2.259 -1.506 1.00 51.55 H new ATOM 0 HG21 ILE A 13 23.457 4.958 -0.813 1.00 33.41 H new ATOM 0 HG22 ILE A 13 22.376 5.810 0.315 1.00 33.41 H new ATOM 0 HG23 ILE A 13 22.988 4.189 0.721 1.00 33.41 H new ATOM 0 HD11 ILE A 13 22.726 2.005 -3.137 1.00 70.44 H new ATOM 0 HD12 ILE A 13 21.814 3.502 -3.442 1.00 70.44 H new ATOM 0 HD13 ILE A 13 23.406 3.575 -2.649 1.00 70.44 H new ATOM 210 N ALA A 14 19.098 6.136 0.264 1.00 42.03 N ATOM 211 CA ALA A 14 18.714 7.441 0.786 1.00 0.41 C ATOM 212 C ALA A 14 17.890 7.302 2.061 1.00 32.54 C ATOM 213 O ALA A 14 18.134 7.995 3.050 1.00 75.44 O ATOM 214 CB ALA A 14 17.937 8.222 -0.264 1.00 2.33 C ATOM 0 H ALA A 14 18.630 5.875 -0.604 1.00 42.03 H new ATOM 0 HA ALA A 14 19.624 7.988 1.031 1.00 0.41 H new ATOM 0 HB1 ALA A 14 17.657 9.195 0.140 1.00 2.33 H new ATOM 0 HB2 ALA A 14 18.559 8.362 -1.148 1.00 2.33 H new ATOM 0 HB3 ALA A 14 17.038 7.670 -0.537 1.00 2.33 H new ATOM 220 N CYS A 15 16.913 6.401 2.033 1.00 13.50 N ATOM 221 CA CYS A 15 16.051 6.171 3.186 1.00 31.01 C ATOM 222 C CYS A 15 16.860 5.664 4.377 1.00 75.23 C ATOM 223 O CYS A 15 16.622 6.061 5.517 1.00 51.15 O ATOM 224 CB CYS A 15 14.953 5.165 2.836 1.00 71.14 C ATOM 225 SG CYS A 15 13.417 5.926 2.219 1.00 34.44 S ATOM 0 H CYS A 15 16.699 5.818 1.224 1.00 13.50 H new ATOM 0 HA CYS A 15 15.591 7.120 3.459 1.00 31.01 H new ATOM 0 HB2 CYS A 15 15.333 4.476 2.082 1.00 71.14 H new ATOM 0 HB3 CYS A 15 14.722 4.572 3.721 1.00 71.14 H new ATOM 230 N GLY A 16 17.817 4.783 4.103 1.00 61.12 N ATOM 231 CA GLY A 16 18.646 4.236 5.161 1.00 64.35 C ATOM 232 C GLY A 16 19.297 5.314 6.004 1.00 41.33 C ATOM 233 O GLY A 16 19.338 5.211 7.229 1.00 5.44 O ATOM 0 H GLY A 16 18.033 4.438 3.168 1.00 61.12 H new ATOM 0 HA2 GLY A 16 18.038 3.597 5.801 1.00 64.35 H new ATOM 0 HA3 GLY A 16 19.419 3.605 4.723 1.00 64.35 H new ATOM 237 N GLN A 17 19.808 6.350 5.346 1.00 53.12 N ATOM 238 CA GLN A 17 20.462 7.451 6.044 1.00 72.52 C ATOM 239 C GLN A 17 19.459 8.235 6.883 1.00 2.33 C ATOM 240 O GLN A 17 19.645 8.411 8.088 1.00 50.21 O ATOM 241 CB GLN A 17 21.146 8.382 5.042 1.00 4.44 C ATOM 242 CG GLN A 17 22.180 7.686 4.172 1.00 41.21 C ATOM 243 CD GLN A 17 22.937 8.651 3.280 1.00 22.24 C ATOM 244 OE1 GLN A 17 23.676 9.510 3.762 1.00 13.23 O ATOM 245 NE2 GLN A 17 22.758 8.513 1.972 1.00 54.31 N ATOM 0 H GLN A 17 19.782 6.450 4.331 1.00 53.12 H new ATOM 0 HA GLN A 17 21.215 7.030 6.711 1.00 72.52 H new ATOM 0 HB2 GLN A 17 20.388 8.832 4.401 1.00 4.44 H new ATOM 0 HB3 GLN A 17 21.628 9.195 5.585 1.00 4.44 H new ATOM 0 HG2 GLN A 17 22.887 7.155 4.809 1.00 41.21 H new ATOM 0 HG3 GLN A 17 21.684 6.938 3.553 1.00 41.21 H new ATOM 0 HE21 GLN A 17 22.136 7.787 1.616 1.00 54.31 H new ATOM 0 HE22 GLN A 17 23.242 9.133 1.323 1.00 54.31 H new ATOM 254 N CYS A 18 18.396 8.706 6.240 1.00 71.52 N ATOM 255 CA CYS A 18 17.363 9.473 6.926 1.00 25.41 C ATOM 256 C CYS A 18 16.777 8.677 8.089 1.00 44.11 C ATOM 257 O CYS A 18 16.371 9.247 9.102 1.00 72.23 O ATOM 258 CB CYS A 18 16.253 9.861 5.948 1.00 14.13 C ATOM 259 SG CYS A 18 16.528 11.452 5.104 1.00 32.23 S ATOM 0 H CYS A 18 18.227 8.570 5.243 1.00 71.52 H new ATOM 0 HA CYS A 18 17.821 10.379 7.323 1.00 25.41 H new ATOM 0 HB2 CYS A 18 16.154 9.076 5.198 1.00 14.13 H new ATOM 0 HB3 CYS A 18 15.307 9.907 6.488 1.00 14.13 H new ATOM 264 N ARG A 19 16.738 7.358 7.935 1.00 32.45 N ATOM 265 CA ARG A 19 16.201 6.484 8.972 1.00 70.33 C ATOM 266 C ARG A 19 16.957 6.669 10.284 1.00 33.23 C ATOM 267 O ARG A 19 16.368 6.616 11.364 1.00 14.30 O ATOM 268 CB ARG A 19 16.280 5.022 8.527 1.00 32.02 C ATOM 269 CG ARG A 19 15.951 4.031 9.632 1.00 64.12 C ATOM 270 CD ARG A 19 16.115 2.595 9.159 1.00 55.05 C ATOM 271 NE ARG A 19 16.659 1.733 10.204 1.00 64.22 N ATOM 272 CZ ARG A 19 15.926 1.206 11.178 1.00 62.51 C ATOM 273 NH1 ARG A 19 14.625 1.451 11.240 1.00 72.03 N ATOM 274 NH2 ARG A 19 16.495 0.430 12.093 1.00 53.44 N ATOM 0 H ARG A 19 17.071 6.871 7.103 1.00 32.45 H new ATOM 0 HA ARG A 19 15.157 6.752 9.134 1.00 70.33 H new ATOM 0 HB2 ARG A 19 15.593 4.867 7.695 1.00 32.02 H new ATOM 0 HB3 ARG A 19 17.284 4.818 8.154 1.00 32.02 H new ATOM 0 HG2 ARG A 19 16.601 4.210 10.488 1.00 64.12 H new ATOM 0 HG3 ARG A 19 14.927 4.189 9.971 1.00 64.12 H new ATOM 0 HD2 ARG A 19 15.149 2.207 8.836 1.00 55.05 H new ATOM 0 HD3 ARG A 19 16.774 2.572 8.291 1.00 55.05 H new ATOM 0 HE ARG A 19 17.657 1.524 10.185 1.00 64.22 H new ATOM 0 HH11 ARG A 19 14.184 2.046 10.538 1.00 72.03 H new ATOM 0 HH12 ARG A 19 14.065 1.045 11.989 1.00 72.03 H new ATOM 0 HH21 ARG A 19 17.496 0.238 12.048 1.00 53.44 H new ATOM 0 HH22 ARG A 19 15.931 0.026 12.841 1.00 53.44 H new ATOM 288 N ASP A 20 18.264 6.885 10.183 1.00 75.30 N ATOM 289 CA ASP A 20 19.100 7.078 11.362 1.00 42.13 C ATOM 290 C ASP A 20 19.013 8.517 11.860 1.00 52.31 C ATOM 291 O ASP A 20 18.794 8.763 13.046 1.00 24.04 O ATOM 292 CB ASP A 20 20.554 6.722 11.046 1.00 53.03 C ATOM 293 CG ASP A 20 20.718 5.273 10.631 1.00 12.11 C ATOM 294 OD1 ASP A 20 20.773 4.403 11.525 1.00 4.32 O ATOM 295 OD2 ASP A 20 20.792 5.009 9.413 1.00 73.15 O ATOM 0 H ASP A 20 18.767 6.931 9.297 1.00 75.30 H new ATOM 0 HA ASP A 20 18.735 6.417 12.148 1.00 42.13 H new ATOM 0 HB2 ASP A 20 20.918 7.369 10.248 1.00 53.03 H new ATOM 0 HB3 ASP A 20 21.172 6.918 11.922 1.00 53.03 H new ATOM 300 N LYS A 21 19.186 9.466 10.946 1.00 73.12 N ATOM 301 CA LYS A 21 19.126 10.881 11.291 1.00 45.43 C ATOM 302 C LYS A 21 17.777 11.235 11.908 1.00 23.12 C ATOM 303 O LYS A 21 17.704 11.671 13.057 1.00 23.02 O ATOM 304 CB LYS A 21 19.372 11.741 10.048 1.00 35.24 C ATOM 305 CG LYS A 21 20.839 11.874 9.681 1.00 3.40 C ATOM 306 CD LYS A 21 21.562 12.835 10.611 1.00 73.30 C ATOM 307 CE LYS A 21 22.846 13.356 9.985 1.00 24.15 C ATOM 308 NZ LYS A 21 23.333 14.589 10.663 1.00 13.43 N ATOM 0 H LYS A 21 19.369 9.280 9.960 1.00 73.12 H new ATOM 0 HA LYS A 21 19.905 11.083 12.026 1.00 45.43 H new ATOM 0 HB2 LYS A 21 18.833 11.309 9.205 1.00 35.24 H new ATOM 0 HB3 LYS A 21 18.957 12.735 10.216 1.00 35.24 H new ATOM 0 HG2 LYS A 21 21.316 10.895 9.725 1.00 3.40 H new ATOM 0 HG3 LYS A 21 20.927 12.225 8.653 1.00 3.40 H new ATOM 0 HD2 LYS A 21 20.907 13.673 10.851 1.00 73.30 H new ATOM 0 HD3 LYS A 21 21.792 12.331 11.550 1.00 73.30 H new ATOM 0 HE2 LYS A 21 23.615 12.585 10.038 1.00 24.15 H new ATOM 0 HE3 LYS A 21 22.676 13.565 8.929 1.00 24.15 H new ATOM 0 HZ1 LYS A 21 24.210 14.913 10.207 1.00 13.43 H new ATOM 0 HZ2 LYS A 21 22.610 15.333 10.591 1.00 13.43 H new ATOM 0 HZ3 LYS A 21 23.520 14.383 11.665 1.00 13.43 H new ATOM 322 N VAL A 22 16.711 11.043 11.139 1.00 74.34 N ATOM 323 CA VAL A 22 15.363 11.339 11.611 1.00 25.23 C ATOM 324 C VAL A 22 15.084 10.649 12.942 1.00 71.02 C ATOM 325 O VAL A 22 14.295 11.135 13.753 1.00 42.24 O ATOM 326 CB VAL A 22 14.300 10.902 10.586 1.00 43.41 C ATOM 327 CG1 VAL A 22 12.907 11.271 11.072 1.00 72.04 C ATOM 328 CG2 VAL A 22 14.583 11.526 9.228 1.00 51.53 C ATOM 0 H VAL A 22 16.754 10.683 10.185 1.00 74.34 H new ATOM 0 HA VAL A 22 15.304 12.419 11.745 1.00 25.23 H new ATOM 0 HB VAL A 22 14.346 9.818 10.479 1.00 43.41 H new ATOM 0 HG11 VAL A 22 12.169 10.955 10.335 1.00 72.04 H new ATOM 0 HG12 VAL A 22 12.709 10.773 12.021 1.00 72.04 H new ATOM 0 HG13 VAL A 22 12.843 12.351 11.209 1.00 72.04 H new ATOM 0 HG21 VAL A 22 13.822 11.207 8.515 1.00 51.53 H new ATOM 0 HG22 VAL A 22 14.565 12.612 9.316 1.00 51.53 H new ATOM 0 HG23 VAL A 22 15.565 11.207 8.878 1.00 51.53 H new ATOM 338 N LYS A 23 15.736 9.512 13.161 1.00 1.31 N ATOM 339 CA LYS A 23 15.560 8.754 14.394 1.00 3.42 C ATOM 340 C LYS A 23 14.095 8.386 14.602 1.00 12.02 C ATOM 341 O LYS A 23 13.515 8.670 15.651 1.00 53.53 O ATOM 342 CB LYS A 23 16.069 9.562 15.590 1.00 11.24 C ATOM 343 CG LYS A 23 17.584 9.636 15.675 1.00 73.40 C ATOM 344 CD LYS A 23 18.050 9.912 17.094 1.00 22.14 C ATOM 345 CE LYS A 23 17.850 11.372 17.473 1.00 65.54 C ATOM 346 NZ LYS A 23 18.542 11.714 18.746 1.00 14.14 N ATOM 0 H LYS A 23 16.392 9.095 12.500 1.00 1.31 H new ATOM 0 HA LYS A 23 16.139 7.834 14.312 1.00 3.42 H new ATOM 0 HB2 LYS A 23 15.667 10.574 15.532 1.00 11.24 H new ATOM 0 HB3 LYS A 23 15.683 9.118 16.508 1.00 11.24 H new ATOM 0 HG2 LYS A 23 18.015 8.698 15.326 1.00 73.40 H new ATOM 0 HG3 LYS A 23 17.949 10.421 15.012 1.00 73.40 H new ATOM 0 HD2 LYS A 23 17.501 9.276 17.788 1.00 22.14 H new ATOM 0 HD3 LYS A 23 19.104 9.652 17.189 1.00 22.14 H new ATOM 0 HE2 LYS A 23 18.226 12.010 16.673 1.00 65.54 H new ATOM 0 HE3 LYS A 23 16.784 11.579 17.572 1.00 65.54 H new ATOM 0 HZ1 LYS A 23 18.382 12.717 18.970 1.00 14.14 H new ATOM 0 HZ2 LYS A 23 18.166 11.123 19.515 1.00 14.14 H new ATOM 0 HZ3 LYS A 23 19.562 11.541 18.644 1.00 14.14 H new ATOM 360 N THR A 24 13.501 7.750 13.597 1.00 33.13 N ATOM 361 CA THR A 24 12.103 7.342 13.670 1.00 4.24 C ATOM 362 C THR A 24 11.917 5.922 13.148 1.00 52.40 C ATOM 363 O THR A 24 12.148 5.649 11.970 1.00 24.32 O ATOM 364 CB THR A 24 11.197 8.295 12.868 1.00 4.42 C ATOM 365 OG1 THR A 24 11.297 9.624 13.393 1.00 23.23 O ATOM 366 CG2 THR A 24 9.749 7.833 12.916 1.00 12.30 C ATOM 0 H THR A 24 13.966 7.506 12.723 1.00 33.13 H new ATOM 0 HA THR A 24 11.817 7.380 14.721 1.00 4.24 H new ATOM 0 HB THR A 24 11.529 8.289 11.830 1.00 4.42 H new ATOM 0 HG1 THR A 24 10.864 10.252 12.778 1.00 23.23 H new ATOM 0 HG21 THR A 24 9.128 8.522 12.343 1.00 12.30 H new ATOM 0 HG22 THR A 24 9.672 6.833 12.489 1.00 12.30 H new ATOM 0 HG23 THR A 24 9.408 7.813 13.951 1.00 12.30 H new ATOM 374 N ASP A 25 11.496 5.023 14.030 1.00 24.25 N ATOM 375 CA ASP A 25 11.277 3.630 13.657 1.00 12.34 C ATOM 376 C ASP A 25 10.175 3.516 12.609 1.00 73.12 C ATOM 377 O ASP A 25 9.098 4.091 12.760 1.00 50.51 O ATOM 378 CB ASP A 25 10.913 2.801 14.890 1.00 2.00 C ATOM 379 CG ASP A 25 12.051 2.718 15.888 1.00 22.21 C ATOM 380 OD1 ASP A 25 13.091 2.113 15.553 1.00 73.31 O ATOM 381 OD2 ASP A 25 11.902 3.257 17.005 1.00 41.01 O ATOM 0 H ASP A 25 11.299 5.233 15.008 1.00 24.25 H new ATOM 0 HA ASP A 25 12.202 3.244 13.229 1.00 12.34 H new ATOM 0 HB2 ASP A 25 10.040 3.239 15.374 1.00 2.00 H new ATOM 0 HB3 ASP A 25 10.633 1.795 14.578 1.00 2.00 H new ATOM 386 N GLY A 26 10.453 2.769 11.544 1.00 14.22 N ATOM 387 CA GLY A 26 9.476 2.594 10.486 1.00 54.15 C ATOM 388 C GLY A 26 9.617 3.631 9.389 1.00 14.21 C ATOM 389 O GLY A 26 9.083 3.462 8.293 1.00 52.04 O ATOM 0 H GLY A 26 11.337 2.282 11.396 1.00 14.22 H new ATOM 0 HA2 GLY A 26 9.585 1.598 10.056 1.00 54.15 H new ATOM 0 HA3 GLY A 26 8.473 2.651 10.909 1.00 54.15 H new ATOM 393 N TYR A 27 10.336 4.708 9.685 1.00 55.31 N ATOM 394 CA TYR A 27 10.542 5.779 8.717 1.00 14.21 C ATOM 395 C TYR A 27 11.079 5.227 7.400 1.00 0.32 C ATOM 396 O TYR A 27 10.606 5.590 6.323 1.00 62.54 O ATOM 397 CB TYR A 27 11.509 6.823 9.278 1.00 33.01 C ATOM 398 CG TYR A 27 11.595 8.080 8.442 1.00 61.32 C ATOM 399 CD1 TYR A 27 10.689 9.118 8.617 1.00 1.31 C ATOM 400 CD2 TYR A 27 12.584 8.229 7.477 1.00 72.21 C ATOM 401 CE1 TYR A 27 10.764 10.268 7.855 1.00 60.24 C ATOM 402 CE2 TYR A 27 12.667 9.375 6.711 1.00 42.42 C ATOM 403 CZ TYR A 27 11.755 10.392 6.903 1.00 32.21 C ATOM 404 OH TYR A 27 11.834 11.536 6.143 1.00 73.14 O ATOM 0 H TYR A 27 10.786 4.863 10.587 1.00 55.31 H new ATOM 0 HA TYR A 27 9.579 6.252 8.526 1.00 14.21 H new ATOM 0 HB2 TYR A 27 11.197 7.089 10.288 1.00 33.01 H new ATOM 0 HB3 TYR A 27 12.502 6.381 9.357 1.00 33.01 H new ATOM 0 HD1 TYR A 27 9.912 9.025 9.362 1.00 1.31 H new ATOM 0 HD2 TYR A 27 13.300 7.435 7.324 1.00 72.21 H new ATOM 0 HE1 TYR A 27 10.051 11.065 8.004 1.00 60.24 H new ATOM 0 HE2 TYR A 27 13.442 9.475 5.965 1.00 42.42 H new ATOM 0 HH TYR A 27 12.529 12.123 6.507 1.00 73.14 H new ATOM 414 N PHE A 28 12.071 4.348 7.496 1.00 75.34 N ATOM 415 CA PHE A 28 12.674 3.745 6.313 1.00 61.30 C ATOM 416 C PHE A 28 11.614 3.079 5.441 1.00 53.03 C ATOM 417 O PHE A 28 11.607 3.241 4.220 1.00 21.01 O ATOM 418 CB PHE A 28 13.732 2.718 6.722 1.00 45.14 C ATOM 419 CG PHE A 28 14.253 1.904 5.572 1.00 60.30 C ATOM 420 CD1 PHE A 28 15.346 2.336 4.839 1.00 63.05 C ATOM 421 CD2 PHE A 28 13.650 0.706 5.225 1.00 74.30 C ATOM 422 CE1 PHE A 28 15.827 1.589 3.780 1.00 73.23 C ATOM 423 CE2 PHE A 28 14.126 -0.046 4.167 1.00 11.03 C ATOM 424 CZ PHE A 28 15.217 0.396 3.444 1.00 34.25 C ATOM 0 H PHE A 28 12.474 4.038 8.380 1.00 75.34 H new ATOM 0 HA PHE A 28 13.150 4.537 5.735 1.00 61.30 H new ATOM 0 HB2 PHE A 28 14.565 3.236 7.197 1.00 45.14 H new ATOM 0 HB3 PHE A 28 13.306 2.047 7.468 1.00 45.14 H new ATOM 0 HD1 PHE A 28 15.828 3.267 5.098 1.00 63.05 H new ATOM 0 HD2 PHE A 28 12.798 0.355 5.788 1.00 74.30 H new ATOM 0 HE1 PHE A 28 16.679 1.938 3.216 1.00 73.23 H new ATOM 0 HE2 PHE A 28 13.646 -0.977 3.906 1.00 11.03 H new ATOM 0 HZ PHE A 28 15.592 -0.190 2.618 1.00 34.25 H new ATOM 434 N TYR A 29 10.720 2.330 6.076 1.00 75.44 N ATOM 435 CA TYR A 29 9.656 1.636 5.358 1.00 10.34 C ATOM 436 C TYR A 29 8.568 2.612 4.921 1.00 41.33 C ATOM 437 O TYR A 29 7.835 2.354 3.967 1.00 71.40 O ATOM 438 CB TYR A 29 9.050 0.540 6.237 1.00 42.42 C ATOM 439 CG TYR A 29 8.172 -0.428 5.477 1.00 20.11 C ATOM 440 CD1 TYR A 29 8.720 -1.513 4.804 1.00 22.04 C ATOM 441 CD2 TYR A 29 6.794 -0.259 5.433 1.00 15.52 C ATOM 442 CE1 TYR A 29 7.922 -2.400 4.109 1.00 54.25 C ATOM 443 CE2 TYR A 29 5.987 -1.141 4.741 1.00 20.20 C ATOM 444 CZ TYR A 29 6.556 -2.210 4.080 1.00 52.20 C ATOM 445 OH TYR A 29 5.757 -3.092 3.389 1.00 13.31 O ATOM 0 H TYR A 29 10.710 2.187 7.086 1.00 75.44 H new ATOM 0 HA TYR A 29 10.090 1.181 4.468 1.00 10.34 H new ATOM 0 HB2 TYR A 29 9.855 -0.014 6.719 1.00 42.42 H new ATOM 0 HB3 TYR A 29 8.463 1.004 7.030 1.00 42.42 H new ATOM 0 HD1 TYR A 29 9.789 -1.665 4.825 1.00 22.04 H new ATOM 0 HD2 TYR A 29 6.345 0.577 5.949 1.00 15.52 H new ATOM 0 HE1 TYR A 29 8.365 -3.238 3.591 1.00 54.25 H new ATOM 0 HE2 TYR A 29 4.917 -0.995 4.718 1.00 20.20 H new ATOM 0 HH TYR A 29 4.820 -2.816 3.469 1.00 13.31 H new ATOM 455 N GLU A 30 8.471 3.735 5.625 1.00 2.35 N ATOM 456 CA GLU A 30 7.473 4.751 5.310 1.00 21.52 C ATOM 457 C GLU A 30 7.864 5.527 4.056 1.00 4.33 C ATOM 458 O GLU A 30 7.089 5.623 3.104 1.00 22.03 O ATOM 459 CB GLU A 30 7.303 5.713 6.487 1.00 10.14 C ATOM 460 CG GLU A 30 6.218 6.754 6.270 1.00 13.23 C ATOM 461 CD GLU A 30 5.763 7.401 7.564 1.00 1.51 C ATOM 462 OE1 GLU A 30 6.623 7.943 8.290 1.00 41.32 O ATOM 463 OE2 GLU A 30 4.548 7.366 7.851 1.00 4.10 O ATOM 0 H GLU A 30 9.071 3.965 6.417 1.00 2.35 H new ATOM 0 HA GLU A 30 6.525 4.247 5.123 1.00 21.52 H new ATOM 0 HB2 GLU A 30 7.070 5.139 7.384 1.00 10.14 H new ATOM 0 HB3 GLU A 30 8.250 6.220 6.670 1.00 10.14 H new ATOM 0 HG2 GLU A 30 6.589 7.524 5.594 1.00 13.23 H new ATOM 0 HG3 GLU A 30 5.363 6.286 5.782 1.00 13.23 H new ATOM 470 N CYS A 31 9.072 6.081 4.063 1.00 2.15 N ATOM 471 CA CYS A 31 9.568 6.851 2.929 1.00 71.42 C ATOM 472 C CYS A 31 9.678 5.975 1.684 1.00 74.11 C ATOM 473 O CYS A 31 9.572 6.461 0.558 1.00 41.54 O ATOM 474 CB CYS A 31 10.931 7.462 3.257 1.00 3.31 C ATOM 475 SG CYS A 31 12.195 6.244 3.744 1.00 60.10 S ATOM 0 H CYS A 31 9.726 6.011 4.843 1.00 2.15 H new ATOM 0 HA CYS A 31 8.857 7.652 2.727 1.00 71.42 H new ATOM 0 HB2 CYS A 31 11.289 8.013 2.387 1.00 3.31 H new ATOM 0 HB3 CYS A 31 10.808 8.185 4.064 1.00 3.31 H new ATOM 480 N CYS A 32 9.890 4.680 1.895 1.00 54.20 N ATOM 481 CA CYS A 32 10.014 3.735 0.792 1.00 51.33 C ATOM 482 C CYS A 32 8.699 3.617 0.026 1.00 21.34 C ATOM 483 O CYS A 32 8.683 3.264 -1.153 1.00 64.15 O ATOM 484 CB CYS A 32 10.438 2.362 1.315 1.00 61.54 C ATOM 485 SG CYS A 32 12.242 2.123 1.400 1.00 1.13 S ATOM 0 H CYS A 32 9.980 4.261 2.821 1.00 54.20 H new ATOM 0 HA CYS A 32 10.778 4.108 0.110 1.00 51.33 H new ATOM 0 HB2 CYS A 32 10.016 2.218 2.310 1.00 61.54 H new ATOM 0 HB3 CYS A 32 10.010 1.592 0.673 1.00 61.54 H new ATOM 490 N THR A 33 7.596 3.914 0.706 1.00 10.32 N ATOM 491 CA THR A 33 6.276 3.841 0.092 1.00 24.40 C ATOM 492 C THR A 33 5.528 5.161 0.237 1.00 70.32 C ATOM 493 O THR A 33 4.304 5.209 0.111 1.00 64.41 O ATOM 494 CB THR A 33 5.430 2.713 0.713 1.00 41.04 C ATOM 495 OG1 THR A 33 5.075 3.051 2.058 1.00 21.31 O ATOM 496 CG2 THR A 33 6.190 1.395 0.699 1.00 44.52 C ATOM 0 H THR A 33 7.591 4.208 1.683 1.00 10.32 H new ATOM 0 HA THR A 33 6.431 3.629 -0.966 1.00 24.40 H new ATOM 0 HB THR A 33 4.525 2.598 0.117 1.00 41.04 H new ATOM 0 HG1 THR A 33 4.536 2.330 2.445 1.00 21.31 H new ATOM 0 HG21 THR A 33 5.572 0.614 1.142 1.00 44.52 H new ATOM 0 HG22 THR A 33 6.433 1.126 -0.329 1.00 44.52 H new ATOM 0 HG23 THR A 33 7.110 1.500 1.273 1.00 44.52 H new ATOM 504 N SER A 34 6.271 6.231 0.501 1.00 33.24 N ATOM 505 CA SER A 34 5.676 7.552 0.666 1.00 3.14 C ATOM 506 C SER A 34 6.462 8.602 -0.112 1.00 43.45 C ATOM 507 O SER A 34 7.546 9.016 0.301 1.00 73.10 O ATOM 508 CB SER A 34 5.626 7.931 2.148 1.00 63.32 C ATOM 509 OG SER A 34 4.694 8.973 2.377 1.00 72.14 O ATOM 0 H SER A 34 7.285 6.209 0.605 1.00 33.24 H new ATOM 0 HA SER A 34 4.660 7.518 0.273 1.00 3.14 H new ATOM 0 HB2 SER A 34 5.353 7.058 2.741 1.00 63.32 H new ATOM 0 HB3 SER A 34 6.616 8.245 2.480 1.00 63.32 H new ATOM 0 HG SER A 34 5.047 9.584 3.057 1.00 72.14 H new ATOM 515 N ASP A 35 5.908 9.029 -1.242 1.00 3.52 N ATOM 516 CA ASP A 35 6.556 10.032 -2.079 1.00 54.45 C ATOM 517 C ASP A 35 6.627 11.376 -1.361 1.00 53.43 C ATOM 518 O ASP A 35 7.585 12.130 -1.528 1.00 3.52 O ATOM 519 CB ASP A 35 5.803 10.186 -3.402 1.00 50.10 C ATOM 520 CG ASP A 35 6.710 10.618 -4.538 1.00 30.15 C ATOM 521 OD1 ASP A 35 7.666 9.877 -4.848 1.00 70.45 O ATOM 522 OD2 ASP A 35 6.463 11.697 -5.116 1.00 23.41 O ATOM 0 H ASP A 35 5.012 8.696 -1.599 1.00 3.52 H new ATOM 0 HA ASP A 35 7.572 9.696 -2.285 1.00 54.45 H new ATOM 0 HB2 ASP A 35 5.329 9.239 -3.659 1.00 50.10 H new ATOM 0 HB3 ASP A 35 5.005 10.918 -3.279 1.00 50.10 H new ATOM 527 N SER A 36 5.605 11.670 -0.563 1.00 62.01 N ATOM 528 CA SER A 36 5.549 12.925 0.177 1.00 43.33 C ATOM 529 C SER A 36 6.616 12.962 1.266 1.00 24.55 C ATOM 530 O SER A 36 7.325 13.956 1.426 1.00 11.13 O ATOM 531 CB SER A 36 4.164 13.115 0.797 1.00 32.23 C ATOM 532 OG SER A 36 3.158 12.535 -0.015 1.00 33.55 O ATOM 0 H SER A 36 4.805 11.056 -0.413 1.00 62.01 H new ATOM 0 HA SER A 36 5.741 13.739 -0.522 1.00 43.33 H new ATOM 0 HB2 SER A 36 4.141 12.663 1.789 1.00 32.23 H new ATOM 0 HB3 SER A 36 3.963 14.178 0.927 1.00 32.23 H new ATOM 0 HG SER A 36 2.282 12.668 0.404 1.00 33.55 H new ATOM 538 N THR A 37 6.726 11.868 2.015 1.00 10.54 N ATOM 539 CA THR A 37 7.705 11.774 3.091 1.00 32.01 C ATOM 540 C THR A 37 9.124 11.930 2.558 1.00 24.20 C ATOM 541 O THR A 37 10.027 12.350 3.282 1.00 65.31 O ATOM 542 CB THR A 37 7.593 10.430 3.836 1.00 51.40 C ATOM 543 OG1 THR A 37 6.242 10.217 4.261 1.00 22.11 O ATOM 544 CG2 THR A 37 8.520 10.401 5.042 1.00 50.23 C ATOM 0 H THR A 37 6.149 11.035 1.896 1.00 10.54 H new ATOM 0 HA THR A 37 7.490 12.585 3.786 1.00 32.01 H new ATOM 0 HB THR A 37 7.888 9.634 3.152 1.00 51.40 H new ATOM 0 HG1 THR A 37 6.238 9.681 5.082 1.00 22.11 H new ATOM 0 HG21 THR A 37 8.424 9.443 5.552 1.00 50.23 H new ATOM 0 HG22 THR A 37 9.550 10.535 4.712 1.00 50.23 H new ATOM 0 HG23 THR A 37 8.251 11.205 5.727 1.00 50.23 H new ATOM 552 N PHE A 38 9.315 11.590 1.288 1.00 60.24 N ATOM 553 CA PHE A 38 10.626 11.692 0.657 1.00 21.13 C ATOM 554 C PHE A 38 11.059 13.150 0.537 1.00 64.14 C ATOM 555 O PHE A 38 12.246 13.467 0.624 1.00 30.42 O ATOM 556 CB PHE A 38 10.603 11.039 -0.726 1.00 74.12 C ATOM 557 CG PHE A 38 11.965 10.662 -1.234 1.00 72.14 C ATOM 558 CD1 PHE A 38 12.698 9.664 -0.614 1.00 24.33 C ATOM 559 CD2 PHE A 38 12.511 11.305 -2.333 1.00 5.31 C ATOM 560 CE1 PHE A 38 13.952 9.316 -1.079 1.00 24.41 C ATOM 561 CE2 PHE A 38 13.765 10.961 -2.803 1.00 10.21 C ATOM 562 CZ PHE A 38 14.486 9.964 -2.176 1.00 11.25 C ATOM 0 H PHE A 38 8.578 11.241 0.675 1.00 60.24 H new ATOM 0 HA PHE A 38 11.346 11.168 1.286 1.00 21.13 H new ATOM 0 HB2 PHE A 38 9.979 10.146 -0.687 1.00 74.12 H new ATOM 0 HB3 PHE A 38 10.137 11.724 -1.434 1.00 74.12 H new ATOM 0 HD1 PHE A 38 12.285 9.152 0.243 1.00 24.33 H new ATOM 0 HD2 PHE A 38 11.951 12.084 -2.828 1.00 5.31 H new ATOM 0 HE1 PHE A 38 14.514 8.538 -0.585 1.00 24.41 H new ATOM 0 HE2 PHE A 38 14.180 11.471 -3.659 1.00 10.21 H new ATOM 0 HZ PHE A 38 15.465 9.692 -2.542 1.00 11.25 H new ATOM 572 N LYS A 39 10.089 14.034 0.334 1.00 12.54 N ATOM 573 CA LYS A 39 10.367 15.460 0.202 1.00 61.41 C ATOM 574 C LYS A 39 11.152 15.975 1.404 1.00 63.30 C ATOM 575 O LYS A 39 12.216 16.576 1.253 1.00 61.33 O ATOM 576 CB LYS A 39 9.061 16.244 0.058 1.00 10.13 C ATOM 577 CG LYS A 39 8.395 16.075 -1.296 1.00 65.44 C ATOM 578 CD LYS A 39 7.028 16.735 -1.332 1.00 54.33 C ATOM 579 CE LYS A 39 6.587 17.028 -2.758 1.00 43.05 C ATOM 580 NZ LYS A 39 5.403 17.930 -2.799 1.00 71.23 N ATOM 0 H LYS A 39 9.102 13.788 0.257 1.00 12.54 H new ATOM 0 HA LYS A 39 10.971 15.605 -0.693 1.00 61.41 H new ATOM 0 HB2 LYS A 39 8.368 15.925 0.836 1.00 10.13 H new ATOM 0 HB3 LYS A 39 9.262 17.302 0.225 1.00 10.13 H new ATOM 0 HG2 LYS A 39 9.029 16.507 -2.070 1.00 65.44 H new ATOM 0 HG3 LYS A 39 8.293 15.014 -1.522 1.00 65.44 H new ATOM 0 HD2 LYS A 39 6.297 16.086 -0.850 1.00 54.33 H new ATOM 0 HD3 LYS A 39 7.056 17.663 -0.761 1.00 54.33 H new ATOM 0 HE2 LYS A 39 7.411 17.485 -3.306 1.00 43.05 H new ATOM 0 HE3 LYS A 39 6.348 16.092 -3.264 1.00 43.05 H new ATOM 0 HZ1 LYS A 39 5.134 18.105 -3.788 1.00 71.23 H new ATOM 0 HZ2 LYS A 39 4.609 17.483 -2.298 1.00 71.23 H new ATOM 0 HZ3 LYS A 39 5.638 18.833 -2.339 1.00 71.23 H new ATOM 594 N LYS A 40 10.622 15.734 2.598 1.00 11.43 N ATOM 595 CA LYS A 40 11.274 16.171 3.827 1.00 13.13 C ATOM 596 C LYS A 40 12.680 15.590 3.934 1.00 72.53 C ATOM 597 O LYS A 40 13.649 16.318 4.148 1.00 23.23 O ATOM 598 CB LYS A 40 10.445 15.755 5.044 1.00 33.54 C ATOM 599 CG LYS A 40 9.410 16.787 5.457 1.00 32.35 C ATOM 600 CD LYS A 40 8.171 16.717 4.580 1.00 64.12 C ATOM 601 CE LYS A 40 8.277 17.659 3.391 1.00 40.33 C ATOM 602 NZ LYS A 40 7.730 19.009 3.702 1.00 20.12 N ATOM 0 H LYS A 40 9.742 15.238 2.741 1.00 11.43 H new ATOM 0 HA LYS A 40 11.350 17.258 3.801 1.00 13.13 H new ATOM 0 HB2 LYS A 40 9.940 14.814 4.825 1.00 33.54 H new ATOM 0 HB3 LYS A 40 11.115 15.569 5.883 1.00 33.54 H new ATOM 0 HG2 LYS A 40 9.130 16.626 6.498 1.00 32.35 H new ATOM 0 HG3 LYS A 40 9.845 17.785 5.395 1.00 32.35 H new ATOM 0 HD2 LYS A 40 8.032 15.696 4.225 1.00 64.12 H new ATOM 0 HD3 LYS A 40 7.291 16.972 5.170 1.00 64.12 H new ATOM 0 HE2 LYS A 40 9.321 17.750 3.092 1.00 40.33 H new ATOM 0 HE3 LYS A 40 7.739 17.236 2.543 1.00 40.33 H new ATOM 0 HZ1 LYS A 40 7.821 19.621 2.866 1.00 20.12 H new ATOM 0 HZ2 LYS A 40 6.727 18.925 3.963 1.00 20.12 H new ATOM 0 HZ3 LYS A 40 8.260 19.424 4.495 1.00 20.12 H new ATOM 616 N CYS A 41 12.784 14.274 3.781 1.00 21.30 N ATOM 617 CA CYS A 41 14.071 13.594 3.859 1.00 65.13 C ATOM 618 C CYS A 41 15.061 14.187 2.860 1.00 71.13 C ATOM 619 O CYS A 41 16.241 14.356 3.166 1.00 14.23 O ATOM 620 CB CYS A 41 13.898 12.097 3.594 1.00 22.03 C ATOM 621 SG CYS A 41 15.466 11.180 3.456 1.00 42.02 S ATOM 0 H CYS A 41 11.992 13.657 3.602 1.00 21.30 H new ATOM 0 HA CYS A 41 14.467 13.735 4.865 1.00 65.13 H new ATOM 0 HB2 CYS A 41 13.305 11.663 4.399 1.00 22.03 H new ATOM 0 HB3 CYS A 41 13.330 11.965 2.673 1.00 22.03 H new ATOM 626 N GLN A 42 14.571 14.500 1.665 1.00 54.23 N ATOM 627 CA GLN A 42 15.412 15.074 0.621 1.00 73.31 C ATOM 628 C GLN A 42 16.081 16.356 1.104 1.00 22.14 C ATOM 629 O GLN A 42 17.224 16.643 0.749 1.00 44.12 O ATOM 630 CB GLN A 42 14.583 15.359 -0.633 1.00 35.35 C ATOM 631 CG GLN A 42 14.509 14.183 -1.593 1.00 53.15 C ATOM 632 CD GLN A 42 15.764 14.034 -2.430 1.00 71.33 C ATOM 633 OE1 GLN A 42 16.821 13.657 -1.923 1.00 51.21 O ATOM 634 NE2 GLN A 42 15.654 14.328 -3.720 1.00 41.45 N ATOM 0 H GLN A 42 13.596 14.366 1.396 1.00 54.23 H new ATOM 0 HA GLN A 42 16.189 14.350 0.377 1.00 73.31 H new ATOM 0 HB2 GLN A 42 13.572 15.638 -0.335 1.00 35.35 H new ATOM 0 HB3 GLN A 42 15.010 16.216 -1.154 1.00 35.35 H new ATOM 0 HG2 GLN A 42 14.343 13.266 -1.027 1.00 53.15 H new ATOM 0 HG3 GLN A 42 13.650 14.310 -2.252 1.00 53.15 H new ATOM 0 HE21 GLN A 42 14.758 14.637 -4.098 1.00 41.45 H new ATOM 0 HE22 GLN A 42 16.465 14.245 -4.333 1.00 41.45 H new ATOM 643 N ASP A 43 15.362 17.123 1.916 1.00 20.12 N ATOM 644 CA ASP A 43 15.887 18.375 2.449 1.00 33.34 C ATOM 645 C ASP A 43 16.976 18.110 3.484 1.00 44.52 C ATOM 646 O ASP A 43 18.012 18.777 3.494 1.00 0.35 O ATOM 647 CB ASP A 43 14.761 19.199 3.076 1.00 73.22 C ATOM 648 CG ASP A 43 15.179 20.628 3.361 1.00 73.12 C ATOM 649 OD1 ASP A 43 16.335 20.835 3.786 1.00 71.24 O ATOM 650 OD2 ASP A 43 14.350 21.540 3.158 1.00 30.41 O ATOM 0 H ASP A 43 14.414 16.900 2.220 1.00 20.12 H new ATOM 0 HA ASP A 43 16.323 18.938 1.624 1.00 33.34 H new ATOM 0 HB2 ASP A 43 13.901 19.202 2.407 1.00 73.22 H new ATOM 0 HB3 ASP A 43 14.441 18.725 4.004 1.00 73.22 H new ATOM 655 N LEU A 44 16.736 17.135 4.353 1.00 70.24 N ATOM 656 CA LEU A 44 17.696 16.782 5.393 1.00 45.54 C ATOM 657 C LEU A 44 19.056 16.449 4.788 1.00 44.15 C ATOM 658 O LEU A 44 20.083 16.984 5.208 1.00 1.12 O ATOM 659 CB LEU A 44 17.183 15.594 6.207 1.00 12.13 C ATOM 660 CG LEU A 44 15.798 15.758 6.834 1.00 11.52 C ATOM 661 CD1 LEU A 44 15.426 14.523 7.639 1.00 61.31 C ATOM 662 CD2 LEU A 44 15.753 17.001 7.711 1.00 44.41 C ATOM 0 H LEU A 44 15.884 16.574 4.358 1.00 70.24 H new ATOM 0 HA LEU A 44 17.813 17.642 6.052 1.00 45.54 H new ATOM 0 HB2 LEU A 44 17.166 14.717 5.560 1.00 12.13 H new ATOM 0 HB3 LEU A 44 17.898 15.389 7.003 1.00 12.13 H new ATOM 0 HG LEU A 44 15.070 15.877 6.032 1.00 11.52 H new ATOM 0 HD11 LEU A 44 14.437 14.659 8.077 1.00 61.31 H new ATOM 0 HD12 LEU A 44 15.416 13.651 6.985 1.00 61.31 H new ATOM 0 HD13 LEU A 44 16.157 14.372 8.433 1.00 61.31 H new ATOM 0 HD21 LEU A 44 14.760 17.102 8.149 1.00 44.41 H new ATOM 0 HD22 LEU A 44 16.493 16.912 8.506 1.00 44.41 H new ATOM 0 HD23 LEU A 44 15.974 17.881 7.107 1.00 44.41 H new ATOM 674 N LEU A 45 19.056 15.564 3.797 1.00 23.10 N ATOM 675 CA LEU A 45 20.290 15.160 3.131 1.00 1.44 C ATOM 676 C LEU A 45 20.889 16.321 2.344 1.00 11.50 C ATOM 677 O LEU A 45 22.099 16.376 2.121 1.00 31.04 O ATOM 678 CB LEU A 45 20.026 13.978 2.197 1.00 12.33 C ATOM 679 CG LEU A 45 19.586 12.677 2.869 1.00 24.03 C ATOM 680 CD1 LEU A 45 19.270 11.617 1.825 1.00 3.33 C ATOM 681 CD2 LEU A 45 20.661 12.182 3.826 1.00 31.43 C ATOM 0 H LEU A 45 18.215 15.112 3.437 1.00 23.10 H new ATOM 0 HA LEU A 45 21.004 14.857 3.897 1.00 1.44 H new ATOM 0 HB2 LEU A 45 19.259 14.271 1.481 1.00 12.33 H new ATOM 0 HB3 LEU A 45 20.934 13.780 1.628 1.00 12.33 H new ATOM 0 HG LEU A 45 18.680 12.874 3.442 1.00 24.03 H new ATOM 0 HD11 LEU A 45 18.959 10.698 2.322 1.00 3.33 H new ATOM 0 HD12 LEU A 45 18.466 11.971 1.179 1.00 3.33 H new ATOM 0 HD13 LEU A 45 20.158 11.422 1.224 1.00 3.33 H new ATOM 0 HD21 LEU A 45 20.331 11.255 4.296 1.00 31.43 H new ATOM 0 HD22 LEU A 45 21.584 12.001 3.275 1.00 31.43 H new ATOM 0 HD23 LEU A 45 20.839 12.935 4.594 1.00 31.43 H new ATOM 693 N HIS A 46 20.034 17.250 1.926 1.00 20.24 N ATOM 694 CA HIS A 46 20.479 18.412 1.166 1.00 41.20 C ATOM 695 C HIS A 46 21.289 19.360 2.046 1.00 21.50 C ATOM 696 O HIS A 46 22.510 19.451 1.916 1.00 42.45 O ATOM 697 CB HIS A 46 19.279 19.150 0.572 1.00 34.05 C ATOM 698 CG HIS A 46 19.642 20.095 -0.531 1.00 61.35 C ATOM 699 ND1 HIS A 46 20.174 21.347 -0.306 1.00 25.50 N ATOM 700 CD2 HIS A 46 19.549 19.964 -1.875 1.00 73.34 C ATOM 701 CE1 HIS A 46 20.391 21.945 -1.463 1.00 41.44 C ATOM 702 NE2 HIS A 46 20.020 21.127 -2.432 1.00 2.33 N ATOM 0 H HIS A 46 19.030 17.220 2.101 1.00 20.24 H new ATOM 0 HA HIS A 46 21.118 18.061 0.356 1.00 41.20 H new ATOM 0 HB2 HIS A 46 18.565 18.419 0.192 1.00 34.05 H new ATOM 0 HB3 HIS A 46 18.776 19.705 1.364 1.00 34.05 H new ATOM 0 HD2 HIS A 46 19.174 19.104 -2.410 1.00 73.34 H new ATOM 0 HE1 HIS A 46 20.802 22.935 -1.595 1.00 41.44 H new ATOM 0 HE2 HIS A 46 20.075 21.327 -3.431 1.00 2.33 H new TER 710 HIS A 46