USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 455 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 54 GLN : amide:sc= 0 X(o=0,f=0.23) USER MOD Set 1.2: A 59 TYR OH : rot 130:sc= 0 USER MOD Set 2.1: A 24 TYR OH : rot 30:sc= 0.0161 USER MOD Set 2.2: A 26 ASN : amide:sc= -0.847 K(o=-0.83,f=-7.9!) USER MOD Single : A 1 LYS N :NH3+ 169:sc= -0.0695 (180deg=-0.254) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 36:sc= 0.329 USER MOD Single : A 13 SER OG : rot -53:sc= 0.358 USER MOD Single : A 15 SER OG : rot -45:sc= 0.0894 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -169:sc= -0.0198 (180deg=-0.198) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 37 TYR OH : rot 180:sc= -1.44 USER MOD Single : A 38 THR OG1 : rot 119:sc= 1.18 USER MOD Single : A 40 GLN : amide:sc= -1.66! C(o=-1.7!,f=-2.9!) USER MOD Single : A 43 ASN : amide:sc= 0.525 K(o=0.53,f=-0.13) USER MOD Single : A 45 ASN : amide:sc= -0.242 K(o=-0.24,f=-2.7!) USER MOD Single : A 46 ASN : amide:sc= -0.0468 K(o=-0.047,f=-8.9!) USER MOD Single : A 50 THR OG1 : rot 180:sc=0.000256 USER MOD Single : A 51 TYR OH : rot 130:sc= 0.104 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.816 -16.897 -9.247 1.00 50.14 N ATOM 2 CA LYS A 1 1.168 -17.478 -8.071 1.00 1.21 C ATOM 3 C LYS A 1 2.035 -17.332 -6.823 1.00 54.40 C ATOM 4 O LYS A 1 1.925 -18.120 -5.875 1.00 33.44 O ATOM 5 CB LYS A 1 0.826 -18.959 -8.299 1.00 12.25 C ATOM 6 CG LYS A 1 2.027 -19.867 -8.560 1.00 70.42 C ATOM 7 CD LYS A 1 1.610 -21.328 -8.530 1.00 43.12 C ATOM 8 CE LYS A 1 1.035 -21.701 -7.164 1.00 24.23 C ATOM 9 NZ LYS A 1 0.542 -23.088 -7.125 1.00 70.41 N ATOM 0 H1 LYS A 1 1.294 -17.174 -10.103 1.00 50.14 H new ATOM 0 H2 LYS A 1 1.820 -15.860 -9.164 1.00 50.14 H new ATOM 0 H3 LYS A 1 2.795 -17.243 -9.311 1.00 50.14 H new ATOM 0 HA LYS A 1 0.242 -16.925 -7.913 1.00 1.21 H new ATOM 0 HB2 LYS A 1 0.291 -19.331 -7.425 1.00 12.25 H new ATOM 0 HB3 LYS A 1 0.143 -19.032 -9.146 1.00 12.25 H new ATOM 0 HG2 LYS A 1 2.466 -19.628 -9.529 1.00 70.42 H new ATOM 0 HG3 LYS A 1 2.796 -19.687 -7.808 1.00 70.42 H new ATOM 0 HD2 LYS A 1 0.867 -21.515 -9.305 1.00 43.12 H new ATOM 0 HD3 LYS A 1 2.469 -21.961 -8.753 1.00 43.12 H new ATOM 0 HE2 LYS A 1 1.802 -21.569 -6.401 1.00 24.23 H new ATOM 0 HE3 LYS A 1 0.220 -21.021 -6.917 1.00 24.23 H new ATOM 0 HZ1 LYS A 1 0.162 -23.295 -6.179 1.00 70.41 H new ATOM 0 HZ2 LYS A 1 -0.209 -23.210 -7.834 1.00 70.41 H new ATOM 0 HZ3 LYS A 1 1.324 -23.741 -7.334 1.00 70.41 H new ATOM 22 N ASP A 2 2.886 -16.339 -6.816 1.00 1.21 N ATOM 23 CA ASP A 2 3.797 -16.115 -5.730 1.00 13.51 C ATOM 24 C ASP A 2 4.043 -14.649 -5.631 1.00 42.21 C ATOM 25 O ASP A 2 4.112 -14.005 -6.661 1.00 62.13 O ATOM 26 CB ASP A 2 5.154 -16.838 -6.026 1.00 55.10 C ATOM 27 CG ASP A 2 5.895 -16.335 -7.251 1.00 42.13 C ATOM 28 OD1 ASP A 2 5.584 -16.786 -8.385 1.00 73.04 O ATOM 29 OD2 ASP A 2 6.811 -15.511 -7.105 1.00 12.35 O ATOM 0 H ASP A 2 2.965 -15.659 -7.572 1.00 1.21 H new ATOM 0 HA ASP A 2 3.378 -16.502 -4.801 1.00 13.51 H new ATOM 0 HB2 ASP A 2 5.803 -16.729 -5.157 1.00 55.10 H new ATOM 0 HB3 ASP A 2 4.961 -17.904 -6.149 1.00 55.10 H new ATOM 34 N ARG A 3 4.070 -14.103 -4.415 1.00 42.42 N ATOM 35 CA ARG A 3 4.644 -12.781 -4.090 1.00 53.45 C ATOM 36 C ARG A 3 4.313 -11.653 -5.116 1.00 31.32 C ATOM 37 O ARG A 3 5.050 -11.509 -6.121 1.00 42.04 O ATOM 38 CB ARG A 3 6.166 -13.001 -4.081 1.00 72.51 C ATOM 39 CG ARG A 3 7.032 -11.893 -3.524 1.00 43.55 C ATOM 40 CD ARG A 3 7.067 -11.923 -2.011 1.00 34.11 C ATOM 41 NE ARG A 3 8.122 -11.045 -1.500 1.00 10.23 N ATOM 42 CZ ARG A 3 9.337 -11.459 -1.095 1.00 0.04 C ATOM 43 NH1 ARG A 3 9.642 -12.766 -1.052 1.00 23.21 N ATOM 44 NH2 ARG A 3 10.248 -10.562 -0.717 1.00 33.25 N ATOM 0 H ARG A 3 3.683 -14.577 -3.599 1.00 42.42 H new ATOM 0 HA ARG A 3 4.222 -12.439 -3.145 1.00 53.45 H new ATOM 0 HB2 ARG A 3 6.371 -13.906 -3.510 1.00 72.51 H new ATOM 0 HB3 ARG A 3 6.484 -13.192 -5.106 1.00 72.51 H new ATOM 0 HG2 ARG A 3 8.045 -11.991 -3.914 1.00 43.55 H new ATOM 0 HG3 ARG A 3 6.652 -10.929 -3.861 1.00 43.55 H new ATOM 0 HD2 ARG A 3 6.102 -11.609 -1.614 1.00 34.11 H new ATOM 0 HD3 ARG A 3 7.237 -12.943 -1.666 1.00 34.11 H new ATOM 0 HE ARG A 3 7.921 -10.046 -1.447 1.00 10.23 H new ATOM 0 HH11 ARG A 3 8.948 -13.461 -1.329 1.00 23.21 H new ATOM 0 HH12 ARG A 3 10.567 -13.064 -0.743 1.00 23.21 H new ATOM 0 HH21 ARG A 3 10.023 -9.567 -0.736 1.00 33.25 H new ATOM 0 HH22 ARG A 3 11.170 -10.870 -0.409 1.00 33.25 H new ATOM 58 N PRO A 4 3.232 -10.842 -4.934 1.00 25.21 N ATOM 59 CA PRO A 4 3.039 -9.684 -5.822 1.00 41.53 C ATOM 60 C PRO A 4 4.244 -8.802 -5.482 1.00 52.23 C ATOM 61 O PRO A 4 4.373 -8.369 -4.337 1.00 71.03 O ATOM 62 CB PRO A 4 1.692 -9.093 -5.411 1.00 5.35 C ATOM 63 CG PRO A 4 1.381 -9.693 -4.060 1.00 53.44 C ATOM 64 CD PRO A 4 2.180 -10.975 -3.926 1.00 22.42 C ATOM 0 HA PRO A 4 3.004 -9.857 -6.898 1.00 41.53 H new ATOM 0 HB2 PRO A 4 1.742 -8.006 -5.355 1.00 5.35 H new ATOM 0 HB3 PRO A 4 0.918 -9.340 -6.137 1.00 5.35 H new ATOM 0 HG2 PRO A 4 1.641 -8.996 -3.264 1.00 53.44 H new ATOM 0 HG3 PRO A 4 0.314 -9.897 -3.969 1.00 53.44 H new ATOM 0 HD2 PRO A 4 2.597 -11.083 -2.925 1.00 22.42 H new ATOM 0 HD3 PRO A 4 1.560 -11.853 -4.109 1.00 22.42 H new ATOM 72 N SER A 5 5.119 -8.491 -6.403 1.00 65.54 N ATOM 73 CA SER A 5 6.395 -7.939 -5.965 1.00 34.12 C ATOM 74 C SER A 5 6.326 -6.393 -6.054 1.00 22.33 C ATOM 75 O SER A 5 7.301 -5.709 -5.777 1.00 34.31 O ATOM 76 CB SER A 5 7.624 -8.581 -6.559 1.00 25.22 C ATOM 77 OG SER A 5 7.592 -9.983 -6.341 1.00 20.42 O ATOM 0 H SER A 5 4.994 -8.598 -7.410 1.00 65.54 H new ATOM 0 HA SER A 5 6.541 -8.208 -4.919 1.00 34.12 H new ATOM 0 HB2 SER A 5 7.673 -8.372 -7.628 1.00 25.22 H new ATOM 0 HB3 SER A 5 8.521 -8.155 -6.109 1.00 25.22 H new ATOM 0 HG SER A 5 6.669 -10.304 -6.410 1.00 20.42 H new ATOM 83 N LEU A 6 5.147 -5.846 -6.395 1.00 41.12 N ATOM 84 CA LEU A 6 4.928 -4.425 -6.241 1.00 32.30 C ATOM 85 C LEU A 6 4.659 -4.119 -4.758 1.00 2.23 C ATOM 86 O LEU A 6 4.716 -2.986 -4.308 1.00 73.31 O ATOM 87 CB LEU A 6 3.796 -3.891 -7.180 1.00 42.00 C ATOM 88 CG LEU A 6 2.387 -4.558 -7.126 1.00 64.53 C ATOM 89 CD1 LEU A 6 1.628 -4.258 -5.835 1.00 12.54 C ATOM 90 CD2 LEU A 6 1.562 -4.138 -8.331 1.00 10.03 C ATOM 0 H LEU A 6 4.354 -6.366 -6.771 1.00 41.12 H new ATOM 0 HA LEU A 6 5.827 -3.892 -6.551 1.00 32.30 H new ATOM 0 HB2 LEU A 6 3.666 -2.830 -6.967 1.00 42.00 H new ATOM 0 HB3 LEU A 6 4.157 -3.968 -8.206 1.00 42.00 H new ATOM 0 HG LEU A 6 2.550 -5.635 -7.147 1.00 64.53 H new ATOM 0 HD11 LEU A 6 0.656 -4.751 -5.861 1.00 12.54 H new ATOM 0 HD12 LEU A 6 2.199 -4.627 -4.983 1.00 12.54 H new ATOM 0 HD13 LEU A 6 1.486 -3.182 -5.738 1.00 12.54 H new ATOM 0 HD21 LEU A 6 0.581 -4.610 -8.282 1.00 10.03 H new ATOM 0 HD22 LEU A 6 1.444 -3.054 -8.331 1.00 10.03 H new ATOM 0 HD23 LEU A 6 2.069 -4.448 -9.245 1.00 10.03 H new ATOM 102 N CYS A 7 4.407 -5.195 -3.998 1.00 22.20 N ATOM 103 CA CYS A 7 4.150 -5.178 -2.567 1.00 3.11 C ATOM 104 C CYS A 7 5.519 -5.229 -1.828 1.00 33.32 C ATOM 105 O CYS A 7 5.693 -5.876 -0.789 1.00 3.44 O ATOM 106 CB CYS A 7 3.328 -6.460 -2.246 1.00 45.33 C ATOM 107 SG CYS A 7 2.270 -6.384 -0.755 1.00 32.41 S ATOM 0 H CYS A 7 4.378 -6.137 -4.389 1.00 22.20 H new ATOM 0 HA CYS A 7 3.607 -4.286 -2.255 1.00 3.11 H new ATOM 0 HB2 CYS A 7 2.696 -6.686 -3.104 1.00 45.33 H new ATOM 0 HB3 CYS A 7 4.022 -7.293 -2.133 1.00 45.33 H new ATOM 112 N ASP A 8 6.458 -4.494 -2.413 1.00 30.12 N ATOM 113 CA ASP A 8 7.840 -4.515 -1.835 1.00 11.55 C ATOM 114 C ASP A 8 8.380 -3.143 -1.433 1.00 10.14 C ATOM 115 O ASP A 8 9.476 -2.918 -0.913 1.00 13.21 O ATOM 116 CB ASP A 8 8.822 -5.411 -2.608 1.00 63.13 C ATOM 117 CG ASP A 8 10.165 -5.604 -1.925 1.00 61.55 C ATOM 118 OD1 ASP A 8 10.251 -6.421 -0.977 1.00 55.53 O ATOM 119 OD2 ASP A 8 11.156 -4.981 -2.339 1.00 5.01 O ATOM 0 H ASP A 8 6.326 -3.905 -3.235 1.00 30.12 H new ATOM 0 HA ASP A 8 7.733 -5.020 -0.875 1.00 11.55 H new ATOM 0 HB2 ASP A 8 8.362 -6.387 -2.760 1.00 63.13 H new ATOM 0 HB3 ASP A 8 8.989 -4.980 -3.595 1.00 63.13 H new ATOM 124 N LEU A 9 7.483 -2.270 -1.697 1.00 22.31 N ATOM 125 CA LEU A 9 7.749 -0.883 -1.485 1.00 43.43 C ATOM 126 C LEU A 9 7.339 -0.444 -0.096 1.00 64.34 C ATOM 127 O LEU A 9 6.238 -0.775 0.367 1.00 42.52 O ATOM 128 CB LEU A 9 7.088 0.005 -2.564 1.00 73.04 C ATOM 129 CG LEU A 9 7.676 -0.052 -3.998 1.00 53.30 C ATOM 130 CD1 LEU A 9 9.170 0.211 -3.995 1.00 12.31 C ATOM 131 CD2 LEU A 9 7.360 -1.352 -4.715 1.00 3.42 C ATOM 0 H LEU A 9 6.554 -2.483 -2.061 1.00 22.31 H new ATOM 0 HA LEU A 9 8.828 -0.753 -1.572 1.00 43.43 H new ATOM 0 HB2 LEU A 9 6.034 -0.265 -2.622 1.00 73.04 H new ATOM 0 HB3 LEU A 9 7.134 1.039 -2.223 1.00 73.04 H new ATOM 0 HG LEU A 9 7.186 0.745 -4.558 1.00 53.30 H new ATOM 0 HD11 LEU A 9 9.550 0.164 -5.016 1.00 12.31 H new ATOM 0 HD12 LEU A 9 9.364 1.200 -3.581 1.00 12.31 H new ATOM 0 HD13 LEU A 9 9.671 -0.542 -3.386 1.00 12.31 H new ATOM 0 HD21 LEU A 9 7.798 -1.333 -5.713 1.00 3.42 H new ATOM 0 HD22 LEU A 9 7.776 -2.188 -4.153 1.00 3.42 H new ATOM 0 HD23 LEU A 9 6.279 -1.470 -4.795 1.00 3.42 H new ATOM 143 N PRO A 10 8.254 0.266 0.612 1.00 15.34 N ATOM 144 CA PRO A 10 7.953 0.929 1.891 1.00 53.00 C ATOM 145 C PRO A 10 6.915 2.016 1.649 1.00 44.02 C ATOM 146 O PRO A 10 6.530 2.290 0.503 1.00 51.40 O ATOM 147 CB PRO A 10 9.288 1.563 2.307 1.00 70.14 C ATOM 148 CG PRO A 10 10.325 0.878 1.492 1.00 70.31 C ATOM 149 CD PRO A 10 9.661 0.465 0.218 1.00 62.13 C ATOM 0 HA PRO A 10 7.560 0.252 2.649 1.00 53.00 H new ATOM 0 HB2 PRO A 10 9.288 2.637 2.119 1.00 70.14 H new ATOM 0 HB3 PRO A 10 9.472 1.426 3.372 1.00 70.14 H new ATOM 0 HG2 PRO A 10 11.165 1.544 1.293 1.00 70.31 H new ATOM 0 HG3 PRO A 10 10.723 0.012 2.020 1.00 70.31 H new ATOM 0 HD2 PRO A 10 9.758 1.231 -0.552 1.00 62.13 H new ATOM 0 HD3 PRO A 10 10.098 -0.449 -0.185 1.00 62.13 H new ATOM 157 N ALA A 11 6.538 2.695 2.704 1.00 61.20 N ATOM 158 CA ALA A 11 5.664 3.826 2.588 1.00 63.13 C ATOM 159 C ALA A 11 6.502 4.934 2.022 1.00 34.41 C ATOM 160 O ALA A 11 7.500 5.334 2.636 1.00 44.11 O ATOM 161 CB ALA A 11 5.157 4.224 3.955 1.00 75.43 C ATOM 0 H ALA A 11 6.828 2.478 3.658 1.00 61.20 H new ATOM 0 HA ALA A 11 4.802 3.605 1.958 1.00 63.13 H new ATOM 0 HB1 ALA A 11 4.494 5.084 3.861 1.00 75.43 H new ATOM 0 HB2 ALA A 11 4.611 3.391 4.397 1.00 75.43 H new ATOM 0 HB3 ALA A 11 6.001 4.485 4.594 1.00 75.43 H new ATOM 167 N ASP A 12 6.147 5.423 0.879 1.00 12.20 N ATOM 168 CA ASP A 12 6.918 6.482 0.305 1.00 50.31 C ATOM 169 C ASP A 12 6.040 7.670 0.150 1.00 11.04 C ATOM 170 O ASP A 12 4.920 7.551 -0.339 1.00 52.43 O ATOM 171 CB ASP A 12 7.557 6.101 -1.023 1.00 4.44 C ATOM 172 CG ASP A 12 8.674 7.067 -1.464 1.00 45.25 C ATOM 173 OD1 ASP A 12 8.838 8.161 -0.863 1.00 74.31 O ATOM 174 OD2 ASP A 12 9.441 6.715 -2.396 1.00 72.44 O ATOM 0 H ASP A 12 5.344 5.115 0.331 1.00 12.20 H new ATOM 0 HA ASP A 12 7.747 6.705 0.977 1.00 50.31 H new ATOM 0 HB2 ASP A 12 7.967 5.094 -0.945 1.00 4.44 H new ATOM 0 HB3 ASP A 12 6.787 6.072 -1.794 1.00 4.44 H new ATOM 179 N SER A 13 6.518 8.780 0.521 1.00 51.24 N ATOM 180 CA SER A 13 5.723 9.945 0.538 1.00 21.53 C ATOM 181 C SER A 13 6.002 10.784 -0.667 1.00 14.33 C ATOM 182 O SER A 13 5.176 11.592 -1.083 1.00 60.14 O ATOM 183 CB SER A 13 5.935 10.713 1.839 1.00 12.11 C ATOM 184 OG SER A 13 5.584 9.880 2.945 1.00 62.25 O ATOM 0 H SER A 13 7.481 8.917 0.827 1.00 51.24 H new ATOM 0 HA SER A 13 4.671 9.662 0.497 1.00 21.53 H new ATOM 0 HB2 SER A 13 6.975 11.028 1.923 1.00 12.11 H new ATOM 0 HB3 SER A 13 5.327 11.617 1.843 1.00 12.11 H new ATOM 0 HG SER A 13 4.678 9.530 2.816 1.00 62.25 H new ATOM 190 N GLY A 14 7.154 10.530 -1.270 1.00 41.45 N ATOM 191 CA GLY A 14 7.636 11.409 -2.297 1.00 10.10 C ATOM 192 C GLY A 14 8.091 12.689 -1.645 1.00 12.13 C ATOM 193 O GLY A 14 8.028 12.811 -0.402 1.00 0.31 O ATOM 0 H GLY A 14 7.756 9.733 -1.063 1.00 41.45 H new ATOM 0 HA2 GLY A 14 8.460 10.945 -2.839 1.00 10.10 H new ATOM 0 HA3 GLY A 14 6.850 11.611 -3.024 1.00 10.10 H new ATOM 197 N SER A 15 8.600 13.608 -2.368 1.00 3.13 N ATOM 198 CA SER A 15 8.971 14.857 -1.770 1.00 61.41 C ATOM 199 C SER A 15 8.108 15.999 -2.353 1.00 1.40 C ATOM 200 O SER A 15 8.542 17.149 -2.485 1.00 44.23 O ATOM 201 CB SER A 15 10.495 15.081 -1.763 1.00 51.14 C ATOM 202 OG SER A 15 10.903 16.190 -0.963 1.00 55.34 O ATOM 0 H SER A 15 8.774 13.534 -3.370 1.00 3.13 H new ATOM 0 HA SER A 15 8.739 14.839 -0.705 1.00 61.41 H new ATOM 0 HB2 SER A 15 10.985 14.179 -1.397 1.00 51.14 H new ATOM 0 HB3 SER A 15 10.836 15.236 -2.786 1.00 51.14 H new ATOM 0 HG SER A 15 10.318 16.955 -1.142 1.00 55.34 H new ATOM 208 N GLY A 16 6.850 15.649 -2.689 1.00 21.20 N ATOM 209 CA GLY A 16 5.948 16.530 -3.398 1.00 23.13 C ATOM 210 C GLY A 16 5.423 17.663 -2.557 1.00 14.15 C ATOM 211 O GLY A 16 5.777 17.787 -1.376 1.00 34.43 O ATOM 0 H GLY A 16 6.445 14.739 -2.467 1.00 21.20 H new ATOM 0 HA2 GLY A 16 6.464 16.942 -4.266 1.00 23.13 H new ATOM 0 HA3 GLY A 16 5.107 15.948 -3.774 1.00 23.13 H new ATOM 215 N THR A 17 4.564 18.456 -3.114 1.00 2.44 N ATOM 216 CA THR A 17 4.036 19.595 -2.439 1.00 43.24 C ATOM 217 C THR A 17 2.697 19.274 -1.686 1.00 33.11 C ATOM 218 O THR A 17 2.333 19.971 -0.726 1.00 51.52 O ATOM 219 CB THR A 17 3.812 20.733 -3.471 1.00 73.30 C ATOM 220 OG1 THR A 17 5.018 20.912 -4.268 1.00 14.01 O ATOM 221 CG2 THR A 17 3.482 22.054 -2.787 1.00 61.14 C ATOM 0 H THR A 17 4.206 18.328 -4.061 1.00 2.44 H new ATOM 0 HA THR A 17 4.756 19.906 -1.682 1.00 43.24 H new ATOM 0 HB THR A 17 2.970 20.447 -4.102 1.00 73.30 H new ATOM 0 HG1 THR A 17 4.875 21.629 -4.920 1.00 14.01 H new ATOM 0 HG21 THR A 17 3.332 22.827 -3.541 1.00 61.14 H new ATOM 0 HG22 THR A 17 2.572 21.941 -2.197 1.00 61.14 H new ATOM 0 HG23 THR A 17 4.305 22.341 -2.133 1.00 61.14 H new ATOM 229 N LYS A 18 1.976 18.212 -2.068 1.00 54.14 N ATOM 230 CA LYS A 18 0.618 17.923 -1.591 1.00 72.24 C ATOM 231 C LYS A 18 0.698 16.898 -0.430 1.00 24.52 C ATOM 232 O LYS A 18 1.725 16.219 -0.266 1.00 34.31 O ATOM 233 CB LYS A 18 -0.154 17.283 -2.786 1.00 31.15 C ATOM 234 CG LYS A 18 -1.582 16.798 -2.510 1.00 2.11 C ATOM 235 CD LYS A 18 -2.522 17.935 -2.171 1.00 64.11 C ATOM 236 CE LYS A 18 -3.889 17.406 -1.766 1.00 14.43 C ATOM 237 NZ LYS A 18 -4.830 18.488 -1.418 1.00 41.42 N ATOM 0 H LYS A 18 2.326 17.518 -2.728 1.00 54.14 H new ATOM 0 HA LYS A 18 0.120 18.826 -1.237 1.00 72.24 H new ATOM 0 HB2 LYS A 18 -0.194 18.014 -3.594 1.00 31.15 H new ATOM 0 HB3 LYS A 18 0.427 16.436 -3.151 1.00 31.15 H new ATOM 0 HG2 LYS A 18 -1.958 16.268 -3.385 1.00 2.11 H new ATOM 0 HG3 LYS A 18 -1.568 16.084 -1.686 1.00 2.11 H new ATOM 0 HD2 LYS A 18 -2.102 18.529 -1.359 1.00 64.11 H new ATOM 0 HD3 LYS A 18 -2.624 18.597 -3.031 1.00 64.11 H new ATOM 0 HE2 LYS A 18 -4.304 16.816 -2.583 1.00 14.43 H new ATOM 0 HE3 LYS A 18 -3.778 16.736 -0.913 1.00 14.43 H new ATOM 0 HZ1 LYS A 18 -5.747 18.077 -1.149 1.00 41.42 H new ATOM 0 HZ2 LYS A 18 -4.449 19.036 -0.621 1.00 41.42 H new ATOM 0 HZ3 LYS A 18 -4.958 19.114 -2.239 1.00 41.42 H new ATOM 251 N ALA A 19 -0.351 16.799 0.358 1.00 32.55 N ATOM 252 CA ALA A 19 -0.447 15.807 1.400 1.00 44.42 C ATOM 253 C ALA A 19 -1.667 14.929 1.151 1.00 50.45 C ATOM 254 O ALA A 19 -2.774 15.460 0.985 1.00 64.44 O ATOM 255 CB ALA A 19 -0.525 16.458 2.763 1.00 25.52 C ATOM 0 H ALA A 19 -1.165 17.410 0.291 1.00 32.55 H new ATOM 0 HA ALA A 19 0.450 15.188 1.383 1.00 44.42 H new ATOM 0 HB1 ALA A 19 -0.597 15.688 3.531 1.00 25.52 H new ATOM 0 HB2 ALA A 19 0.370 17.057 2.932 1.00 25.52 H new ATOM 0 HB3 ALA A 19 -1.405 17.100 2.810 1.00 25.52 H new ATOM 261 N GLU A 20 -1.489 13.638 1.090 1.00 44.54 N ATOM 262 CA GLU A 20 -2.617 12.755 0.841 1.00 24.31 C ATOM 263 C GLU A 20 -2.484 11.434 1.589 1.00 22.21 C ATOM 264 O GLU A 20 -1.416 10.844 1.675 1.00 23.11 O ATOM 265 CB GLU A 20 -2.797 12.513 -0.673 1.00 31.14 C ATOM 266 CG GLU A 20 -3.901 11.522 -1.045 1.00 33.13 C ATOM 267 CD GLU A 20 -5.284 11.967 -0.642 1.00 4.40 C ATOM 268 OE1 GLU A 20 -5.659 11.823 0.544 1.00 74.32 O ATOM 269 OE2 GLU A 20 -6.041 12.418 -1.515 1.00 3.30 O ATOM 0 H GLU A 20 -0.590 13.170 1.206 1.00 44.54 H new ATOM 0 HA GLU A 20 -3.509 13.252 1.222 1.00 24.31 H new ATOM 0 HB2 GLU A 20 -3.009 13.467 -1.155 1.00 31.14 H new ATOM 0 HB3 GLU A 20 -1.853 12.152 -1.082 1.00 31.14 H new ATOM 0 HG2 GLU A 20 -3.882 11.360 -2.123 1.00 33.13 H new ATOM 0 HG3 GLU A 20 -3.688 10.562 -0.575 1.00 33.13 H new ATOM 276 N LYS A 21 -3.612 10.993 2.080 1.00 42.21 N ATOM 277 CA LYS A 21 -3.710 9.857 2.948 1.00 43.25 C ATOM 278 C LYS A 21 -3.912 8.585 2.146 1.00 3.42 C ATOM 279 O LYS A 21 -4.982 8.393 1.563 1.00 73.42 O ATOM 280 CB LYS A 21 -4.901 10.066 3.898 1.00 31.14 C ATOM 281 CG LYS A 21 -5.172 8.894 4.826 1.00 31.52 C ATOM 282 CD LYS A 21 -6.291 9.176 5.808 1.00 23.10 C ATOM 283 CE LYS A 21 -7.621 9.417 5.119 1.00 62.02 C ATOM 284 NZ LYS A 21 -8.690 9.718 6.090 1.00 71.41 N ATOM 0 H LYS A 21 -4.512 11.429 1.879 1.00 42.21 H new ATOM 0 HA LYS A 21 -2.786 9.758 3.517 1.00 43.25 H new ATOM 0 HB2 LYS A 21 -4.719 10.957 4.500 1.00 31.14 H new ATOM 0 HB3 LYS A 21 -5.795 10.259 3.305 1.00 31.14 H new ATOM 0 HG2 LYS A 21 -5.427 8.016 4.232 1.00 31.52 H new ATOM 0 HG3 LYS A 21 -4.263 8.653 5.376 1.00 31.52 H new ATOM 0 HD2 LYS A 21 -6.388 8.335 6.495 1.00 23.10 H new ATOM 0 HD3 LYS A 21 -6.033 10.049 6.408 1.00 23.10 H new ATOM 0 HE2 LYS A 21 -7.523 10.245 4.417 1.00 62.02 H new ATOM 0 HE3 LYS A 21 -7.895 8.537 4.537 1.00 62.02 H new ATOM 0 HZ1 LYS A 21 -9.584 9.877 5.584 1.00 71.41 H new ATOM 0 HZ2 LYS A 21 -8.800 8.917 6.744 1.00 71.41 H new ATOM 0 HZ3 LYS A 21 -8.440 10.572 6.628 1.00 71.41 H new ATOM 298 N ARG A 22 -2.927 7.737 2.065 1.00 22.54 N ATOM 299 CA ARG A 22 -3.065 6.506 1.334 1.00 11.43 C ATOM 300 C ARG A 22 -2.760 5.276 2.181 1.00 45.12 C ATOM 301 O ARG A 22 -2.511 5.463 3.377 1.00 54.24 O ATOM 302 CB ARG A 22 -2.085 6.516 0.152 1.00 72.03 C ATOM 303 CG ARG A 22 -2.343 7.575 -0.898 1.00 60.11 C ATOM 304 CD ARG A 22 -3.625 7.327 -1.656 1.00 51.11 C ATOM 305 NE ARG A 22 -3.857 8.361 -2.669 1.00 14.24 N ATOM 306 CZ ARG A 22 -4.330 8.140 -3.900 1.00 60.33 C ATOM 307 NH1 ARG A 22 -4.353 6.910 -4.394 1.00 24.24 N ATOM 308 NH2 ARG A 22 -4.696 9.156 -4.661 1.00 33.00 N ATOM 0 H ARG A 22 -2.014 7.875 2.498 1.00 22.54 H new ATOM 0 HA ARG A 22 -4.103 6.444 1.007 1.00 11.43 H new ATOM 0 HB2 ARG A 22 -1.076 6.652 0.540 1.00 72.03 H new ATOM 0 HB3 ARG A 22 -2.112 5.538 -0.329 1.00 72.03 H new ATOM 0 HG2 ARG A 22 -2.389 8.554 -0.421 1.00 60.11 H new ATOM 0 HG3 ARG A 22 -1.508 7.601 -1.598 1.00 60.11 H new ATOM 0 HD2 ARG A 22 -3.582 6.349 -2.135 1.00 51.11 H new ATOM 0 HD3 ARG A 22 -4.463 7.304 -0.959 1.00 51.11 H new ATOM 0 HE ARG A 22 -3.641 9.325 -2.415 1.00 14.24 H new ATOM 0 HH11 ARG A 22 -4.009 6.129 -3.835 1.00 24.24 H new ATOM 0 HH12 ARG A 22 -4.714 6.744 -5.333 1.00 24.24 H new ATOM 0 HH21 ARG A 22 -4.618 10.110 -4.310 1.00 33.00 H new ATOM 0 HH22 ARG A 22 -5.057 8.986 -5.600 1.00 33.00 H new ATOM 322 N ILE A 23 -2.733 4.081 1.689 1.00 42.50 N ATOM 323 CA ILE A 23 -2.478 2.965 2.575 1.00 1.03 C ATOM 324 C ILE A 23 -1.518 1.958 1.913 1.00 14.31 C ATOM 325 O ILE A 23 -1.562 1.770 0.713 1.00 32.43 O ATOM 326 CB ILE A 23 -3.839 2.330 3.054 1.00 54.13 C ATOM 327 CG1 ILE A 23 -3.623 1.247 4.103 1.00 53.51 C ATOM 328 CG2 ILE A 23 -4.655 1.794 1.882 1.00 53.41 C ATOM 329 CD1 ILE A 23 -4.903 0.730 4.735 1.00 14.35 C ATOM 0 H ILE A 23 -2.878 3.843 0.708 1.00 42.50 H new ATOM 0 HA ILE A 23 -1.970 3.313 3.475 1.00 1.03 H new ATOM 0 HB ILE A 23 -4.411 3.132 3.520 1.00 54.13 H new ATOM 0 HG12 ILE A 23 -3.095 0.412 3.643 1.00 53.51 H new ATOM 0 HG13 ILE A 23 -2.977 1.640 4.888 1.00 53.51 H new ATOM 0 HG21 ILE A 23 -5.586 1.364 2.253 1.00 53.41 H new ATOM 0 HG22 ILE A 23 -4.880 2.608 1.193 1.00 53.41 H new ATOM 0 HG23 ILE A 23 -4.083 1.026 1.361 1.00 53.41 H new ATOM 0 HD11 ILE A 23 -4.662 -0.038 5.470 1.00 14.35 H new ATOM 0 HD12 ILE A 23 -5.424 1.552 5.226 1.00 14.35 H new ATOM 0 HD13 ILE A 23 -5.544 0.304 3.963 1.00 14.35 H new ATOM 341 N TYR A 24 -0.600 1.397 2.680 1.00 74.34 N ATOM 342 CA TYR A 24 0.380 0.460 2.149 1.00 43.34 C ATOM 343 C TYR A 24 0.343 -0.805 2.983 1.00 34.30 C ATOM 344 O TYR A 24 0.106 -0.756 4.200 1.00 14.23 O ATOM 345 CB TYR A 24 1.833 1.041 2.190 1.00 5.54 C ATOM 346 CG TYR A 24 2.422 1.259 3.592 1.00 74.24 C ATOM 347 CD1 TYR A 24 2.097 2.359 4.358 1.00 73.13 C ATOM 348 CD2 TYR A 24 3.300 0.328 4.138 1.00 42.01 C ATOM 349 CE1 TYR A 24 2.620 2.535 5.626 1.00 62.42 C ATOM 350 CE2 TYR A 24 3.823 0.495 5.399 1.00 22.33 C ATOM 351 CZ TYR A 24 3.479 1.598 6.141 1.00 21.42 C ATOM 352 OH TYR A 24 4.006 1.764 7.408 1.00 2.21 O ATOM 0 H TYR A 24 -0.511 1.575 3.680 1.00 74.34 H new ATOM 0 HA TYR A 24 0.125 0.261 1.108 1.00 43.34 H new ATOM 0 HB2 TYR A 24 2.490 0.367 1.640 1.00 5.54 H new ATOM 0 HB3 TYR A 24 1.839 1.994 1.661 1.00 5.54 H new ATOM 0 HD1 TYR A 24 1.419 3.099 3.959 1.00 73.13 H new ATOM 0 HD2 TYR A 24 3.576 -0.542 3.561 1.00 42.01 H new ATOM 0 HE1 TYR A 24 2.354 3.405 6.207 1.00 62.42 H new ATOM 0 HE2 TYR A 24 4.503 -0.240 5.805 1.00 22.33 H new ATOM 0 HH TYR A 24 3.370 2.261 7.964 1.00 2.21 H new ATOM 362 N TYR A 25 0.529 -1.913 2.341 1.00 15.55 N ATOM 363 CA TYR A 25 0.581 -3.150 3.071 1.00 72.34 C ATOM 364 C TYR A 25 1.887 -3.248 3.873 1.00 63.53 C ATOM 365 O TYR A 25 2.938 -3.563 3.295 1.00 71.23 O ATOM 366 CB TYR A 25 0.548 -4.306 2.047 1.00 24.32 C ATOM 367 CG TYR A 25 0.452 -5.680 2.679 1.00 41.10 C ATOM 368 CD1 TYR A 25 -0.759 -6.146 3.180 1.00 53.23 C ATOM 369 CD2 TYR A 25 1.559 -6.517 2.762 1.00 72.20 C ATOM 370 CE1 TYR A 25 -0.866 -7.398 3.747 1.00 11.43 C ATOM 371 CE2 TYR A 25 1.461 -7.767 3.328 1.00 24.14 C ATOM 372 CZ TYR A 25 0.247 -8.205 3.818 1.00 3.42 C ATOM 373 OH TYR A 25 0.148 -9.460 4.375 1.00 64.33 O ATOM 0 H TYR A 25 0.646 -1.994 1.331 1.00 15.55 H new ATOM 0 HA TYR A 25 -0.262 -3.202 3.760 1.00 72.34 H new ATOM 0 HB2 TYR A 25 -0.302 -4.163 1.379 1.00 24.32 H new ATOM 0 HB3 TYR A 25 1.447 -4.261 1.433 1.00 24.32 H new ATOM 0 HD1 TYR A 25 -1.633 -5.514 3.124 1.00 53.23 H new ATOM 0 HD2 TYR A 25 2.510 -6.181 2.376 1.00 72.20 H new ATOM 0 HE1 TYR A 25 -1.814 -7.743 4.132 1.00 11.43 H new ATOM 0 HE2 TYR A 25 2.331 -8.404 3.389 1.00 24.14 H new ATOM 0 HH TYR A 25 1.023 -9.900 4.347 1.00 64.33 H new ATOM 383 N ASN A 26 1.852 -2.948 5.168 1.00 41.55 N ATOM 384 CA ASN A 26 3.069 -3.054 5.960 1.00 44.11 C ATOM 385 C ASN A 26 3.438 -4.507 6.105 1.00 25.10 C ATOM 386 O ASN A 26 2.672 -5.331 6.608 1.00 52.45 O ATOM 387 CB ASN A 26 2.978 -2.407 7.341 1.00 21.11 C ATOM 388 CG ASN A 26 4.338 -2.377 8.031 1.00 64.21 C ATOM 389 OD1 ASN A 26 4.757 -3.347 8.660 1.00 53.51 O ATOM 390 ND2 ASN A 26 5.015 -1.263 7.951 1.00 53.11 N ATOM 0 H ASN A 26 1.023 -2.640 5.676 1.00 41.55 H new ATOM 0 HA ASN A 26 3.838 -2.500 5.421 1.00 44.11 H new ATOM 0 HB2 ASN A 26 2.595 -1.391 7.244 1.00 21.11 H new ATOM 0 HB3 ASN A 26 2.268 -2.958 7.957 1.00 21.11 H new ATOM 0 HD21 ASN A 26 5.918 -1.180 8.418 1.00 53.11 H new ATOM 0 HD22 ASN A 26 4.641 -0.476 7.421 1.00 53.11 H new ATOM 397 N SER A 27 4.606 -4.774 5.659 1.00 21.30 N ATOM 398 CA SER A 27 5.053 -6.118 5.546 1.00 42.35 C ATOM 399 C SER A 27 5.465 -6.745 6.871 1.00 23.40 C ATOM 400 O SER A 27 5.134 -7.893 7.145 1.00 31.32 O ATOM 401 CB SER A 27 6.102 -6.240 4.471 1.00 70.13 C ATOM 402 OG SER A 27 5.566 -5.767 3.239 1.00 4.41 O ATOM 0 H SER A 27 5.283 -4.072 5.361 1.00 21.30 H new ATOM 0 HA SER A 27 4.195 -6.714 5.235 1.00 42.35 H new ATOM 0 HB2 SER A 27 6.986 -5.663 4.742 1.00 70.13 H new ATOM 0 HB3 SER A 27 6.417 -7.279 4.370 1.00 70.13 H new ATOM 0 HG SER A 27 6.245 -5.843 2.536 1.00 4.41 H new ATOM 408 N ALA A 28 6.154 -5.980 7.707 1.00 73.10 N ATOM 409 CA ALA A 28 6.657 -6.472 8.984 1.00 34.52 C ATOM 410 C ALA A 28 5.502 -6.706 9.962 1.00 70.43 C ATOM 411 O ALA A 28 5.444 -7.713 10.657 1.00 23.42 O ATOM 412 CB ALA A 28 7.630 -5.457 9.572 1.00 51.14 C ATOM 0 H ALA A 28 6.380 -5.003 7.520 1.00 73.10 H new ATOM 0 HA ALA A 28 7.170 -7.419 8.819 1.00 34.52 H new ATOM 0 HB1 ALA A 28 8.006 -5.824 10.527 1.00 51.14 H new ATOM 0 HB2 ALA A 28 8.464 -5.312 8.885 1.00 51.14 H new ATOM 0 HB3 ALA A 28 7.117 -4.508 9.725 1.00 51.14 H new ATOM 418 N ARG A 29 4.567 -5.759 9.975 1.00 74.34 N ATOM 419 CA ARG A 29 3.394 -5.866 10.869 1.00 22.30 C ATOM 420 C ARG A 29 2.393 -6.853 10.260 1.00 22.22 C ATOM 421 O ARG A 29 1.457 -7.296 10.922 1.00 11.44 O ATOM 422 CB ARG A 29 2.711 -4.515 11.151 1.00 40.42 C ATOM 423 CG ARG A 29 3.650 -3.400 11.580 1.00 51.42 C ATOM 424 CD ARG A 29 4.467 -3.765 12.796 1.00 44.54 C ATOM 425 NE ARG A 29 5.470 -2.744 13.084 1.00 35.24 N ATOM 426 CZ ARG A 29 6.737 -3.004 13.443 1.00 15.54 C ATOM 427 NH1 ARG A 29 7.118 -4.255 13.686 1.00 11.05 N ATOM 428 NH2 ARG A 29 7.617 -2.016 13.586 1.00 65.15 N ATOM 0 H ARG A 29 4.587 -4.921 9.393 1.00 74.34 H new ATOM 0 HA ARG A 29 3.752 -6.226 11.834 1.00 22.30 H new ATOM 0 HB2 ARG A 29 2.181 -4.198 10.253 1.00 40.42 H new ATOM 0 HB3 ARG A 29 1.962 -4.659 11.929 1.00 40.42 H new ATOM 0 HG2 ARG A 29 4.321 -3.157 10.756 1.00 51.42 H new ATOM 0 HG3 ARG A 29 3.069 -2.503 11.793 1.00 51.42 H new ATOM 0 HD2 ARG A 29 3.809 -3.885 13.657 1.00 44.54 H new ATOM 0 HD3 ARG A 29 4.957 -4.725 12.633 1.00 44.54 H new ATOM 0 HE ARG A 29 5.189 -1.767 13.007 1.00 35.24 H new ATOM 0 HH11 ARG A 29 6.447 -5.018 13.600 1.00 11.05 H new ATOM 0 HH12 ARG A 29 8.081 -4.451 13.959 1.00 11.05 H new ATOM 0 HH21 ARG A 29 7.331 -1.051 13.422 1.00 65.15 H new ATOM 0 HH22 ARG A 29 8.577 -2.224 13.859 1.00 65.15 H new ATOM 442 N LYS A 30 2.629 -7.187 8.977 1.00 62.33 N ATOM 443 CA LYS A 30 1.717 -7.987 8.134 1.00 31.14 C ATOM 444 C LYS A 30 0.297 -7.359 8.169 1.00 3.44 C ATOM 445 O LYS A 30 -0.733 -8.026 8.057 1.00 22.10 O ATOM 446 CB LYS A 30 1.735 -9.477 8.591 1.00 52.35 C ATOM 447 CG LYS A 30 0.931 -10.449 7.716 1.00 51.42 C ATOM 448 CD LYS A 30 1.078 -11.895 8.181 1.00 71.20 C ATOM 449 CE LYS A 30 2.521 -12.385 8.075 1.00 35.40 C ATOM 450 NZ LYS A 30 3.030 -12.323 6.683 1.00 0.32 N ATOM 0 H LYS A 30 3.477 -6.903 8.486 1.00 62.33 H new ATOM 0 HA LYS A 30 2.051 -7.975 7.097 1.00 31.14 H new ATOM 0 HB2 LYS A 30 2.770 -9.816 8.623 1.00 52.35 H new ATOM 0 HB3 LYS A 30 1.351 -9.531 9.610 1.00 52.35 H new ATOM 0 HG2 LYS A 30 -0.122 -10.168 7.735 1.00 51.42 H new ATOM 0 HG3 LYS A 30 1.264 -10.366 6.682 1.00 51.42 H new ATOM 0 HD2 LYS A 30 0.741 -11.980 9.214 1.00 71.20 H new ATOM 0 HD3 LYS A 30 0.432 -12.536 7.581 1.00 71.20 H new ATOM 0 HE2 LYS A 30 3.157 -11.780 8.721 1.00 35.40 H new ATOM 0 HE3 LYS A 30 2.583 -13.411 8.438 1.00 35.40 H new ATOM 0 HZ1 LYS A 30 3.935 -12.832 6.621 1.00 0.32 H new ATOM 0 HZ2 LYS A 30 2.340 -12.764 6.041 1.00 0.32 H new ATOM 0 HZ3 LYS A 30 3.172 -11.330 6.409 1.00 0.32 H new ATOM 464 N GLN A 31 0.262 -6.057 8.282 1.00 71.31 N ATOM 465 CA GLN A 31 -0.917 -5.273 8.461 1.00 24.35 C ATOM 466 C GLN A 31 -0.867 -4.005 7.648 1.00 3.24 C ATOM 467 O GLN A 31 0.131 -3.305 7.634 1.00 2.45 O ATOM 468 CB GLN A 31 -1.060 -4.933 9.953 1.00 54.13 C ATOM 469 CG GLN A 31 -2.287 -4.112 10.312 1.00 33.25 C ATOM 470 CD GLN A 31 -2.361 -3.789 11.791 1.00 1.32 C ATOM 471 OE1 GLN A 31 -1.880 -4.554 12.641 1.00 35.23 O ATOM 472 NE2 GLN A 31 -2.940 -2.666 12.113 1.00 4.45 N ATOM 0 H GLN A 31 1.109 -5.489 8.249 1.00 71.31 H new ATOM 0 HA GLN A 31 -1.777 -5.849 8.118 1.00 24.35 H new ATOM 0 HB2 GLN A 31 -1.085 -5.863 10.521 1.00 54.13 H new ATOM 0 HB3 GLN A 31 -0.171 -4.389 10.272 1.00 54.13 H new ATOM 0 HG2 GLN A 31 -2.278 -3.183 9.741 1.00 33.25 H new ATOM 0 HG3 GLN A 31 -3.183 -4.658 10.018 1.00 33.25 H new ATOM 0 HE21 GLN A 31 -3.324 -2.063 11.385 1.00 4.45 H new ATOM 0 HE22 GLN A 31 -3.009 -2.390 13.093 1.00 4.45 H new ATOM 481 N CYS A 32 -1.935 -3.754 6.964 1.00 50.43 N ATOM 482 CA CYS A 32 -1.893 -2.673 6.026 1.00 3.44 C ATOM 483 C CYS A 32 -2.015 -1.349 6.821 1.00 54.22 C ATOM 484 O CYS A 32 -2.867 -1.252 7.725 1.00 53.13 O ATOM 485 CB CYS A 32 -3.042 -2.851 5.011 1.00 1.33 C ATOM 486 SG CYS A 32 -2.884 -1.870 3.486 1.00 64.34 S ATOM 0 H CYS A 32 -2.819 -4.259 7.029 1.00 50.43 H new ATOM 0 HA CYS A 32 -0.958 -2.656 5.466 1.00 3.44 H new ATOM 0 HB2 CYS A 32 -3.108 -3.905 4.741 1.00 1.33 H new ATOM 0 HB3 CYS A 32 -3.981 -2.588 5.498 1.00 1.33 H new ATOM 491 N LEU A 33 -1.217 -0.356 6.509 1.00 25.13 N ATOM 492 CA LEU A 33 -1.106 0.874 7.290 1.00 52.22 C ATOM 493 C LEU A 33 -1.109 2.057 6.372 1.00 44.10 C ATOM 494 O LEU A 33 -0.681 1.993 5.253 1.00 35.12 O ATOM 495 CB LEU A 33 0.213 0.880 8.093 1.00 73.24 C ATOM 496 CG LEU A 33 0.388 -0.203 9.166 1.00 3.33 C ATOM 497 CD1 LEU A 33 1.741 -0.058 9.843 1.00 54.35 C ATOM 498 CD2 LEU A 33 -0.726 -0.123 10.199 1.00 15.30 C ATOM 0 H LEU A 33 -0.610 -0.371 5.690 1.00 25.13 H new ATOM 0 HA LEU A 33 -1.953 0.926 7.975 1.00 52.22 H new ATOM 0 HB2 LEU A 33 1.038 0.792 7.387 1.00 73.24 H new ATOM 0 HB3 LEU A 33 0.310 1.852 8.576 1.00 73.24 H new ATOM 0 HG LEU A 33 0.338 -1.178 8.681 1.00 3.33 H new ATOM 0 HD11 LEU A 33 1.853 -0.832 10.602 1.00 54.35 H new ATOM 0 HD12 LEU A 33 2.532 -0.161 9.100 1.00 54.35 H new ATOM 0 HD13 LEU A 33 1.810 0.923 10.313 1.00 54.35 H new ATOM 0 HD21 LEU A 33 -0.582 -0.900 10.950 1.00 15.30 H new ATOM 0 HD22 LEU A 33 -0.707 0.855 10.680 1.00 15.30 H new ATOM 0 HD23 LEU A 33 -1.688 -0.267 9.708 1.00 15.30 H new ATOM 510 N ARG A 34 -1.633 3.107 6.893 1.00 34.32 N ATOM 511 CA ARG A 34 -1.802 4.369 6.200 1.00 64.41 C ATOM 512 C ARG A 34 -0.455 5.131 6.107 1.00 73.35 C ATOM 513 O ARG A 34 0.355 5.076 7.029 1.00 54.44 O ATOM 514 CB ARG A 34 -2.852 5.164 7.022 1.00 52.11 C ATOM 515 CG ARG A 34 -3.372 6.515 6.497 1.00 24.53 C ATOM 516 CD ARG A 34 -2.335 7.626 6.410 1.00 54.41 C ATOM 517 NE ARG A 34 -1.497 7.748 7.609 1.00 54.22 N ATOM 518 CZ ARG A 34 -0.446 8.555 7.689 1.00 74.24 C ATOM 519 NH1 ARG A 34 -0.296 9.514 6.792 1.00 42.24 N ATOM 520 NH2 ARG A 34 0.420 8.442 8.678 1.00 31.30 N ATOM 0 H ARG A 34 -1.976 3.129 7.853 1.00 34.32 H new ATOM 0 HA ARG A 34 -2.137 4.225 5.173 1.00 64.41 H new ATOM 0 HB2 ARG A 34 -3.716 4.514 7.160 1.00 52.11 H new ATOM 0 HB3 ARG A 34 -2.426 5.341 8.009 1.00 52.11 H new ATOM 0 HG2 ARG A 34 -3.798 6.360 5.506 1.00 24.53 H new ATOM 0 HG3 ARG A 34 -4.183 6.849 7.144 1.00 24.53 H new ATOM 0 HD2 ARG A 34 -1.694 7.446 5.547 1.00 54.41 H new ATOM 0 HD3 ARG A 34 -2.845 8.574 6.236 1.00 54.41 H new ATOM 0 HE ARG A 34 -1.735 7.183 8.424 1.00 54.22 H new ATOM 0 HH11 ARG A 34 -0.984 9.628 6.048 1.00 42.24 H new ATOM 0 HH12 ARG A 34 0.508 10.140 6.844 1.00 42.24 H new ATOM 0 HH21 ARG A 34 0.286 7.728 9.394 1.00 31.30 H new ATOM 0 HH22 ARG A 34 1.223 9.069 8.727 1.00 31.30 H new ATOM 534 N PHE A 35 -0.230 5.799 4.982 1.00 42.11 N ATOM 535 CA PHE A 35 0.961 6.646 4.783 1.00 4.12 C ATOM 536 C PHE A 35 0.550 7.835 3.929 1.00 31.31 C ATOM 537 O PHE A 35 -0.559 7.864 3.397 1.00 50.01 O ATOM 538 CB PHE A 35 2.099 5.895 4.063 1.00 14.11 C ATOM 539 CG PHE A 35 1.846 5.511 2.608 1.00 53.21 C ATOM 540 CD1 PHE A 35 0.872 4.606 2.249 1.00 1.42 C ATOM 541 CD2 PHE A 35 2.612 6.078 1.605 1.00 32.32 C ATOM 542 CE1 PHE A 35 0.669 4.276 0.921 1.00 51.24 C ATOM 543 CE2 PHE A 35 2.413 5.748 0.284 1.00 53.25 C ATOM 544 CZ PHE A 35 1.440 4.847 -0.060 1.00 61.35 C ATOM 0 H PHE A 35 -0.859 5.775 4.180 1.00 42.11 H new ATOM 0 HA PHE A 35 1.333 6.952 5.761 1.00 4.12 H new ATOM 0 HB2 PHE A 35 2.995 6.515 4.102 1.00 14.11 H new ATOM 0 HB3 PHE A 35 2.316 4.986 4.623 1.00 14.11 H new ATOM 0 HD1 PHE A 35 0.260 4.149 3.013 1.00 1.42 H new ATOM 0 HD2 PHE A 35 3.380 6.792 1.863 1.00 32.32 H new ATOM 0 HE1 PHE A 35 -0.100 3.566 0.655 1.00 51.24 H new ATOM 0 HE2 PHE A 35 3.025 6.200 -0.483 1.00 53.25 H new ATOM 0 HZ PHE A 35 1.281 4.588 -1.096 1.00 61.35 H new ATOM 554 N ASP A 36 1.420 8.810 3.804 1.00 4.14 N ATOM 555 CA ASP A 36 1.118 9.940 2.941 1.00 43.22 C ATOM 556 C ASP A 36 1.798 9.704 1.629 1.00 62.23 C ATOM 557 O ASP A 36 2.998 9.459 1.608 1.00 52.00 O ATOM 558 CB ASP A 36 1.537 11.306 3.527 1.00 0.50 C ATOM 559 CG ASP A 36 0.798 11.687 4.790 1.00 71.53 C ATOM 560 OD1 ASP A 36 -0.342 12.200 4.717 1.00 42.13 O ATOM 561 OD2 ASP A 36 1.353 11.491 5.903 1.00 61.14 O ATOM 0 H ASP A 36 2.324 8.850 4.275 1.00 4.14 H new ATOM 0 HA ASP A 36 0.035 9.999 2.829 1.00 43.22 H new ATOM 0 HB2 ASP A 36 2.607 11.287 3.736 1.00 0.50 H new ATOM 0 HB3 ASP A 36 1.373 12.078 2.775 1.00 0.50 H new ATOM 566 N TYR A 37 1.059 9.746 0.562 1.00 33.31 N ATOM 567 CA TYR A 37 1.606 9.652 -0.769 1.00 2.15 C ATOM 568 C TYR A 37 1.283 10.982 -1.403 1.00 54.01 C ATOM 569 O TYR A 37 0.183 11.500 -1.199 1.00 2.51 O ATOM 570 CB TYR A 37 0.872 8.535 -1.515 1.00 44.24 C ATOM 571 CG TYR A 37 1.437 8.211 -2.875 1.00 54.33 C ATOM 572 CD1 TYR A 37 2.501 7.331 -2.995 1.00 44.41 C ATOM 573 CD2 TYR A 37 0.905 8.757 -4.030 1.00 45.42 C ATOM 574 CE1 TYR A 37 3.019 7.003 -4.224 1.00 2.51 C ATOM 575 CE2 TYR A 37 1.422 8.437 -5.264 1.00 15.13 C ATOM 576 CZ TYR A 37 2.480 7.560 -5.354 1.00 42.41 C ATOM 577 OH TYR A 37 2.980 7.217 -6.590 1.00 40.15 O ATOM 0 H TYR A 37 0.044 9.848 0.586 1.00 33.31 H new ATOM 0 HA TYR A 37 2.674 9.436 -0.784 1.00 2.15 H new ATOM 0 HB2 TYR A 37 0.893 7.633 -0.903 1.00 44.24 H new ATOM 0 HB3 TYR A 37 -0.174 8.819 -1.629 1.00 44.24 H new ATOM 0 HD1 TYR A 37 2.931 6.895 -2.105 1.00 44.41 H new ATOM 0 HD2 TYR A 37 0.074 9.443 -3.962 1.00 45.42 H new ATOM 0 HE1 TYR A 37 3.845 6.311 -4.299 1.00 2.51 H new ATOM 0 HE2 TYR A 37 1.000 8.872 -6.158 1.00 15.13 H new ATOM 0 HH TYR A 37 2.488 7.699 -7.287 1.00 40.15 H new ATOM 587 N THR A 38 2.183 11.540 -2.172 1.00 72.51 N ATOM 588 CA THR A 38 1.773 12.788 -2.722 1.00 21.10 C ATOM 589 C THR A 38 1.579 12.829 -4.264 1.00 15.14 C ATOM 590 O THR A 38 0.655 13.500 -4.729 1.00 10.20 O ATOM 591 CB THR A 38 2.912 13.837 -2.345 1.00 12.53 C ATOM 592 OG1 THR A 38 2.492 15.172 -2.592 1.00 53.14 O ATOM 593 CG2 THR A 38 4.202 13.593 -3.100 1.00 53.23 C ATOM 0 H THR A 38 3.111 11.190 -2.410 1.00 72.51 H new ATOM 0 HA THR A 38 0.788 13.003 -2.308 1.00 21.10 H new ATOM 0 HB THR A 38 3.098 13.696 -1.280 1.00 12.53 H new ATOM 0 HG1 THR A 38 2.492 15.676 -1.751 1.00 53.14 H new ATOM 0 HG21 THR A 38 4.943 14.336 -2.805 1.00 53.23 H new ATOM 0 HG22 THR A 38 4.576 12.596 -2.868 1.00 53.23 H new ATOM 0 HG23 THR A 38 4.017 13.671 -4.171 1.00 53.23 H new ATOM 601 N GLY A 39 2.394 12.143 -5.078 1.00 45.23 N ATOM 602 CA GLY A 39 2.158 12.081 -6.515 1.00 43.51 C ATOM 603 C GLY A 39 3.244 12.695 -7.337 1.00 33.24 C ATOM 604 O GLY A 39 3.070 12.965 -8.516 1.00 3.43 O ATOM 0 H GLY A 39 3.216 11.628 -4.762 1.00 45.23 H new ATOM 0 HA2 GLY A 39 2.040 11.038 -6.809 1.00 43.51 H new ATOM 0 HA3 GLY A 39 1.218 12.584 -6.740 1.00 43.51 H new ATOM 608 N GLN A 40 4.354 12.887 -6.718 1.00 22.40 N ATOM 609 CA GLN A 40 5.634 13.273 -7.179 1.00 60.43 C ATOM 610 C GLN A 40 6.553 12.468 -6.320 1.00 74.51 C ATOM 611 O GLN A 40 6.494 12.620 -5.095 1.00 51.30 O ATOM 612 CB GLN A 40 5.851 14.748 -6.784 1.00 3.01 C ATOM 613 CG GLN A 40 7.188 15.291 -7.259 1.00 40.31 C ATOM 614 CD GLN A 40 7.452 16.691 -6.782 1.00 23.25 C ATOM 615 OE1 GLN A 40 8.020 16.893 -5.720 1.00 52.44 O ATOM 616 NE2 GLN A 40 7.056 17.660 -7.551 1.00 11.13 N ATOM 0 H GLN A 40 4.381 12.752 -5.707 1.00 22.40 H new ATOM 0 HA GLN A 40 5.772 13.139 -8.252 1.00 60.43 H new ATOM 0 HB2 GLN A 40 5.048 15.354 -7.203 1.00 3.01 H new ATOM 0 HB3 GLN A 40 5.789 14.842 -5.700 1.00 3.01 H new ATOM 0 HG2 GLN A 40 7.986 14.636 -6.908 1.00 40.31 H new ATOM 0 HG3 GLN A 40 7.216 15.272 -8.348 1.00 40.31 H new ATOM 0 HE21 GLN A 40 6.585 17.452 -8.431 1.00 11.13 H new ATOM 0 HE22 GLN A 40 7.216 18.629 -7.275 1.00 11.13 H new ATOM 625 N GLY A 41 7.337 11.579 -6.858 1.00 24.21 N ATOM 626 CA GLY A 41 8.135 10.746 -6.003 1.00 21.04 C ATOM 627 C GLY A 41 7.518 9.430 -5.588 1.00 22.20 C ATOM 628 O GLY A 41 7.648 9.009 -4.444 1.00 53.30 O ATOM 0 H GLY A 41 7.441 11.413 -7.859 1.00 24.21 H new ATOM 0 HA2 GLY A 41 9.077 10.538 -6.510 1.00 21.04 H new ATOM 0 HA3 GLY A 41 8.376 11.311 -5.102 1.00 21.04 H new ATOM 632 N GLY A 42 6.831 8.784 -6.504 1.00 61.22 N ATOM 633 CA GLY A 42 6.069 7.619 -6.163 1.00 71.03 C ATOM 634 C GLY A 42 6.681 6.307 -6.571 1.00 10.11 C ATOM 635 O GLY A 42 7.763 6.241 -7.150 1.00 23.34 O ATOM 0 H GLY A 42 6.789 9.051 -7.488 1.00 61.22 H new ATOM 0 HA2 GLY A 42 5.915 7.609 -5.084 1.00 71.03 H new ATOM 0 HA3 GLY A 42 5.085 7.701 -6.625 1.00 71.03 H new ATOM 639 N ASN A 43 5.933 5.275 -6.252 1.00 32.55 N ATOM 640 CA ASN A 43 6.251 3.861 -6.419 1.00 52.03 C ATOM 641 C ASN A 43 4.929 3.210 -6.686 1.00 52.11 C ATOM 642 O ASN A 43 3.875 3.787 -6.382 1.00 4.02 O ATOM 643 CB ASN A 43 6.801 3.276 -5.097 1.00 32.31 C ATOM 644 CG ASN A 43 8.091 3.914 -4.615 1.00 2.34 C ATOM 645 OD1 ASN A 43 9.191 3.464 -4.917 1.00 13.01 O ATOM 646 ND2 ASN A 43 7.960 4.949 -3.851 1.00 30.10 N ATOM 0 H ASN A 43 5.011 5.405 -5.835 1.00 32.55 H new ATOM 0 HA ASN A 43 6.991 3.706 -7.204 1.00 52.03 H new ATOM 0 HB2 ASN A 43 6.043 3.388 -4.322 1.00 32.31 H new ATOM 0 HB3 ASN A 43 6.966 2.207 -5.229 1.00 32.31 H new ATOM 0 HD21 ASN A 43 8.787 5.417 -3.480 1.00 30.10 H new ATOM 0 HD22 ASN A 43 7.030 5.297 -3.619 1.00 30.10 H new ATOM 653 N GLU A 44 4.977 2.023 -7.283 1.00 24.12 N ATOM 654 CA GLU A 44 3.801 1.261 -7.721 1.00 55.42 C ATOM 655 C GLU A 44 2.912 0.798 -6.573 1.00 54.10 C ATOM 656 O GLU A 44 1.785 0.355 -6.812 1.00 23.32 O ATOM 657 CB GLU A 44 4.223 0.032 -8.554 1.00 3.00 C ATOM 658 CG GLU A 44 4.728 0.329 -9.971 1.00 30.23 C ATOM 659 CD GLU A 44 5.985 1.153 -10.025 1.00 34.41 C ATOM 660 OE1 GLU A 44 7.084 0.588 -9.858 1.00 74.24 O ATOM 661 OE2 GLU A 44 5.898 2.370 -10.238 1.00 30.02 O ATOM 0 H GLU A 44 5.857 1.547 -7.483 1.00 24.12 H new ATOM 0 HA GLU A 44 3.217 1.952 -8.330 1.00 55.42 H new ATOM 0 HB2 GLU A 44 5.006 -0.499 -8.013 1.00 3.00 H new ATOM 0 HB3 GLU A 44 3.371 -0.644 -8.626 1.00 3.00 H new ATOM 0 HG2 GLU A 44 4.905 -0.616 -10.485 1.00 30.23 H new ATOM 0 HG3 GLU A 44 3.944 0.849 -10.521 1.00 30.23 H new ATOM 668 N ASN A 45 3.392 0.904 -5.352 1.00 72.24 N ATOM 669 CA ASN A 45 2.617 0.535 -4.167 1.00 32.13 C ATOM 670 C ASN A 45 1.815 1.760 -3.739 1.00 51.10 C ATOM 671 O ASN A 45 2.312 2.626 -3.014 1.00 21.04 O ATOM 672 CB ASN A 45 3.550 0.082 -3.018 1.00 45.11 C ATOM 673 CG ASN A 45 2.825 -0.451 -1.770 1.00 40.32 C ATOM 674 OD1 ASN A 45 1.681 -0.134 -1.503 1.00 73.23 O ATOM 675 ND2 ASN A 45 3.524 -1.221 -0.965 1.00 40.01 N ATOM 0 H ASN A 45 4.330 1.247 -5.144 1.00 72.24 H new ATOM 0 HA ASN A 45 1.954 -0.298 -4.400 1.00 32.13 H new ATOM 0 HB2 ASN A 45 4.215 -0.695 -3.394 1.00 45.11 H new ATOM 0 HB3 ASN A 45 4.177 0.924 -2.725 1.00 45.11 H new ATOM 0 HD21 ASN A 45 3.108 -1.564 -0.099 1.00 40.01 H new ATOM 0 HD22 ASN A 45 4.482 -1.475 -1.207 1.00 40.01 H new ATOM 682 N ASN A 46 0.618 1.862 -4.263 1.00 62.40 N ATOM 683 CA ASN A 46 -0.304 2.917 -3.909 1.00 64.22 C ATOM 684 C ASN A 46 -1.663 2.286 -3.674 1.00 73.54 C ATOM 685 O ASN A 46 -2.445 2.092 -4.631 1.00 4.22 O ATOM 686 CB ASN A 46 -0.429 3.951 -5.057 1.00 74.42 C ATOM 687 CG ASN A 46 -1.334 5.166 -4.734 1.00 25.24 C ATOM 688 OD1 ASN A 46 -2.231 5.115 -3.885 1.00 70.12 O ATOM 689 ND2 ASN A 46 -1.162 6.232 -5.470 1.00 25.40 N ATOM 0 H ASN A 46 0.251 1.208 -4.955 1.00 62.40 H new ATOM 0 HA ASN A 46 0.059 3.430 -3.019 1.00 64.22 H new ATOM 0 HB2 ASN A 46 0.567 4.314 -5.312 1.00 74.42 H new ATOM 0 HB3 ASN A 46 -0.821 3.448 -5.941 1.00 74.42 H new ATOM 0 HD21 ASN A 46 -1.773 7.040 -5.349 1.00 25.40 H new ATOM 0 HD22 ASN A 46 -0.417 6.257 -6.166 1.00 25.40 H new ATOM 696 N PHE A 47 -1.948 1.907 -2.462 1.00 71.01 N ATOM 697 CA PHE A 47 -3.258 1.424 -2.176 1.00 12.10 C ATOM 698 C PHE A 47 -4.103 2.594 -1.738 1.00 21.30 C ATOM 699 O PHE A 47 -3.713 3.405 -0.892 1.00 74.31 O ATOM 700 CB PHE A 47 -3.276 0.273 -1.171 1.00 24.54 C ATOM 701 CG PHE A 47 -2.450 -0.908 -1.597 1.00 70.11 C ATOM 702 CD1 PHE A 47 -2.741 -1.588 -2.766 1.00 41.33 C ATOM 703 CD2 PHE A 47 -1.375 -1.330 -0.832 1.00 61.51 C ATOM 704 CE1 PHE A 47 -1.981 -2.666 -3.162 1.00 34.40 C ATOM 705 CE2 PHE A 47 -0.610 -2.412 -1.224 1.00 11.15 C ATOM 706 CZ PHE A 47 -0.915 -3.080 -2.391 1.00 51.41 C ATOM 0 H PHE A 47 -1.302 1.924 -1.673 1.00 71.01 H new ATOM 0 HA PHE A 47 -3.678 0.986 -3.081 1.00 12.10 H new ATOM 0 HB2 PHE A 47 -2.910 0.635 -0.210 1.00 24.54 H new ATOM 0 HB3 PHE A 47 -4.306 -0.050 -1.019 1.00 24.54 H new ATOM 0 HD1 PHE A 47 -3.574 -1.270 -3.375 1.00 41.33 H new ATOM 0 HD2 PHE A 47 -1.132 -0.807 0.081 1.00 61.51 H new ATOM 0 HE1 PHE A 47 -2.220 -3.188 -4.077 1.00 34.40 H new ATOM 0 HE2 PHE A 47 0.224 -2.733 -0.618 1.00 11.15 H new ATOM 0 HZ PHE A 47 -0.320 -3.926 -2.701 1.00 51.41 H new ATOM 716 N ARG A 48 -5.211 2.706 -2.371 1.00 24.42 N ATOM 717 CA ARG A 48 -6.182 3.737 -2.142 1.00 54.31 C ATOM 718 C ARG A 48 -7.315 3.261 -1.220 1.00 61.14 C ATOM 719 O ARG A 48 -8.085 4.067 -0.691 1.00 1.14 O ATOM 720 CB ARG A 48 -6.655 4.156 -3.548 1.00 65.33 C ATOM 721 CG ARG A 48 -7.838 5.099 -3.699 1.00 41.51 C ATOM 722 CD ARG A 48 -9.090 4.259 -3.985 1.00 14.33 C ATOM 723 NE ARG A 48 -8.793 3.228 -5.027 1.00 3.31 N ATOM 724 CZ ARG A 48 -9.203 1.937 -4.993 1.00 54.43 C ATOM 725 NH1 ARG A 48 -10.217 1.577 -4.237 1.00 15.14 N ATOM 726 NH2 ARG A 48 -8.626 1.024 -5.781 1.00 41.20 N ATOM 0 H ARG A 48 -5.490 2.053 -3.103 1.00 24.42 H new ATOM 0 HA ARG A 48 -5.767 4.592 -1.609 1.00 54.31 H new ATOM 0 HB2 ARG A 48 -5.806 4.617 -4.052 1.00 65.33 H new ATOM 0 HB3 ARG A 48 -6.894 3.244 -4.095 1.00 65.33 H new ATOM 0 HG2 ARG A 48 -7.974 5.686 -2.791 1.00 41.51 H new ATOM 0 HG3 ARG A 48 -7.660 5.804 -4.511 1.00 41.51 H new ATOM 0 HD2 ARG A 48 -9.429 3.774 -3.069 1.00 14.33 H new ATOM 0 HD3 ARG A 48 -9.901 4.905 -4.322 1.00 14.33 H new ATOM 0 HE ARG A 48 -8.236 3.521 -5.830 1.00 3.31 H new ATOM 0 HH11 ARG A 48 -10.702 2.272 -3.670 1.00 15.14 H new ATOM 0 HH12 ARG A 48 -10.518 0.603 -4.218 1.00 15.14 H new ATOM 0 HH21 ARG A 48 -7.873 1.298 -6.412 1.00 41.20 H new ATOM 0 HH22 ARG A 48 -8.939 0.054 -5.751 1.00 41.20 H new ATOM 740 N ARG A 49 -7.366 1.966 -0.996 1.00 44.00 N ATOM 741 CA ARG A 49 -8.444 1.421 -0.201 1.00 10.41 C ATOM 742 C ARG A 49 -7.988 0.217 0.641 1.00 51.02 C ATOM 743 O ARG A 49 -7.045 -0.507 0.241 1.00 24.31 O ATOM 744 CB ARG A 49 -9.586 1.052 -1.145 1.00 12.35 C ATOM 745 CG ARG A 49 -10.775 0.344 -0.545 1.00 23.41 C ATOM 746 CD ARG A 49 -11.786 0.051 -1.631 1.00 12.34 C ATOM 747 NE ARG A 49 -12.779 -0.946 -1.250 1.00 51.43 N ATOM 748 CZ ARG A 49 -13.176 -1.942 -2.069 1.00 60.32 C ATOM 749 NH1 ARG A 49 -12.453 -2.229 -3.164 1.00 34.42 N ATOM 750 NH2 ARG A 49 -14.217 -2.705 -1.748 1.00 22.44 N ATOM 0 H ARG A 49 -6.691 1.285 -1.344 1.00 44.00 H new ATOM 0 HA ARG A 49 -8.783 2.169 0.516 1.00 10.41 H new ATOM 0 HB2 ARG A 49 -9.941 1.967 -1.619 1.00 12.35 H new ATOM 0 HB3 ARG A 49 -9.180 0.420 -1.935 1.00 12.35 H new ATOM 0 HG2 ARG A 49 -10.457 -0.584 -0.069 1.00 23.41 H new ATOM 0 HG3 ARG A 49 -11.227 0.962 0.231 1.00 23.41 H new ATOM 0 HD2 ARG A 49 -12.296 0.976 -1.900 1.00 12.34 H new ATOM 0 HD3 ARG A 49 -11.261 -0.294 -2.522 1.00 12.34 H new ATOM 0 HE ARG A 49 -13.193 -0.888 -0.320 1.00 51.43 H new ATOM 0 HH11 ARG A 49 -11.609 -1.695 -3.372 1.00 34.42 H new ATOM 0 HH12 ARG A 49 -12.748 -2.981 -3.787 1.00 34.42 H new ATOM 0 HH21 ARG A 49 -14.722 -2.539 -0.877 1.00 22.44 H new ATOM 0 HH22 ARG A 49 -14.511 -3.456 -2.373 1.00 22.44 H new ATOM 764 N THR A 50 -8.605 0.033 1.789 1.00 42.44 N ATOM 765 CA THR A 50 -8.287 -1.056 2.680 1.00 63.24 C ATOM 766 C THR A 50 -8.450 -2.424 2.001 1.00 34.35 C ATOM 767 O THR A 50 -7.487 -3.199 1.938 1.00 62.33 O ATOM 768 CB THR A 50 -9.140 -0.979 3.968 1.00 52.35 C ATOM 769 OG1 THR A 50 -10.525 -0.791 3.629 1.00 52.10 O ATOM 770 CG2 THR A 50 -8.677 0.160 4.863 1.00 44.44 C ATOM 0 H THR A 50 -9.348 0.643 2.131 1.00 42.44 H new ATOM 0 HA THR A 50 -7.236 -0.953 2.952 1.00 63.24 H new ATOM 0 HB THR A 50 -9.019 -1.917 4.510 1.00 52.35 H new ATOM 0 HG1 THR A 50 -11.059 -0.745 4.449 1.00 52.10 H new ATOM 0 HG21 THR A 50 -9.294 0.191 5.761 1.00 44.44 H new ATOM 0 HG22 THR A 50 -7.636 0.002 5.143 1.00 44.44 H new ATOM 0 HG23 THR A 50 -8.769 1.105 4.327 1.00 44.44 H new ATOM 778 N TYR A 51 -9.644 -2.688 1.441 1.00 44.14 N ATOM 779 CA TYR A 51 -9.948 -3.981 0.815 1.00 23.32 C ATOM 780 C TYR A 51 -9.056 -4.256 -0.398 1.00 1.42 C ATOM 781 O TYR A 51 -8.646 -5.370 -0.627 1.00 60.25 O ATOM 782 CB TYR A 51 -11.438 -4.079 0.441 1.00 61.45 C ATOM 783 CG TYR A 51 -11.832 -5.368 -0.255 1.00 34.10 C ATOM 784 CD1 TYR A 51 -11.941 -6.555 0.450 1.00 21.23 C ATOM 785 CD2 TYR A 51 -12.094 -5.390 -1.619 1.00 35.44 C ATOM 786 CE1 TYR A 51 -12.294 -7.729 -0.186 1.00 62.13 C ATOM 787 CE2 TYR A 51 -12.450 -6.555 -2.258 1.00 13.01 C ATOM 788 CZ TYR A 51 -12.549 -7.721 -1.538 1.00 54.32 C ATOM 789 OH TYR A 51 -12.893 -8.893 -2.184 1.00 54.15 O ATOM 0 H TYR A 51 -10.414 -2.019 1.411 1.00 44.14 H new ATOM 0 HA TYR A 51 -9.732 -4.753 1.553 1.00 23.32 H new ATOM 0 HB2 TYR A 51 -12.034 -3.974 1.348 1.00 61.45 H new ATOM 0 HB3 TYR A 51 -11.692 -3.240 -0.206 1.00 61.45 H new ATOM 0 HD1 TYR A 51 -11.747 -6.563 1.512 1.00 21.23 H new ATOM 0 HD2 TYR A 51 -12.017 -4.476 -2.188 1.00 35.44 H new ATOM 0 HE1 TYR A 51 -12.369 -8.649 0.375 1.00 62.13 H new ATOM 0 HE2 TYR A 51 -12.650 -6.553 -3.319 1.00 13.01 H new ATOM 0 HH TYR A 51 -13.700 -8.746 -2.720 1.00 54.15 H new ATOM 799 N ASP A 52 -8.798 -3.203 -1.153 1.00 2.45 N ATOM 800 CA ASP A 52 -7.870 -3.323 -2.308 1.00 75.01 C ATOM 801 C ASP A 52 -6.502 -3.825 -1.836 1.00 70.34 C ATOM 802 O ASP A 52 -5.964 -4.794 -2.382 1.00 24.31 O ATOM 803 CB ASP A 52 -7.704 -1.994 -3.073 1.00 70.43 C ATOM 804 CG ASP A 52 -8.849 -1.658 -4.016 1.00 3.22 C ATOM 805 OD1 ASP A 52 -9.926 -1.261 -3.559 1.00 11.23 O ATOM 806 OD2 ASP A 52 -8.664 -1.733 -5.248 1.00 1.42 O ATOM 0 H ASP A 52 -9.194 -2.274 -1.010 1.00 2.45 H new ATOM 0 HA ASP A 52 -8.311 -4.043 -2.998 1.00 75.01 H new ATOM 0 HB2 ASP A 52 -7.597 -1.185 -2.350 1.00 70.43 H new ATOM 0 HB3 ASP A 52 -6.778 -2.034 -3.647 1.00 70.43 H new ATOM 811 N CYS A 53 -5.983 -3.203 -0.796 1.00 22.00 N ATOM 812 CA CYS A 53 -4.715 -3.655 -0.180 1.00 31.32 C ATOM 813 C CYS A 53 -4.848 -5.112 0.361 1.00 3.04 C ATOM 814 O CYS A 53 -4.068 -6.022 0.005 1.00 50.14 O ATOM 815 CB CYS A 53 -4.299 -2.685 0.938 1.00 75.30 C ATOM 816 SG CYS A 53 -2.906 -3.231 1.976 1.00 22.31 S ATOM 0 H CYS A 53 -6.403 -2.387 -0.350 1.00 22.00 H new ATOM 0 HA CYS A 53 -3.937 -3.658 -0.943 1.00 31.32 H new ATOM 0 HB2 CYS A 53 -4.038 -1.728 0.486 1.00 75.30 H new ATOM 0 HB3 CYS A 53 -5.161 -2.509 1.581 1.00 75.30 H new ATOM 821 N GLN A 54 -5.875 -5.272 1.182 1.00 11.24 N ATOM 822 CA GLN A 54 -6.223 -6.526 1.856 1.00 60.12 C ATOM 823 C GLN A 54 -6.299 -7.687 0.859 1.00 55.02 C ATOM 824 O GLN A 54 -5.624 -8.704 1.020 1.00 31.02 O ATOM 825 CB GLN A 54 -7.544 -6.373 2.618 1.00 75.10 C ATOM 826 CG GLN A 54 -7.943 -7.572 3.462 1.00 12.20 C ATOM 827 CD GLN A 54 -9.270 -7.354 4.154 1.00 23.33 C ATOM 828 OE1 GLN A 54 -9.326 -6.819 5.267 1.00 14.00 O ATOM 829 NE2 GLN A 54 -10.336 -7.781 3.527 1.00 64.40 N ATOM 0 H GLN A 54 -6.514 -4.510 1.409 1.00 11.24 H new ATOM 0 HA GLN A 54 -5.435 -6.757 2.573 1.00 60.12 H new ATOM 0 HB2 GLN A 54 -7.473 -5.499 3.266 1.00 75.10 H new ATOM 0 HB3 GLN A 54 -8.339 -6.173 1.900 1.00 75.10 H new ATOM 0 HG2 GLN A 54 -8.004 -8.458 2.830 1.00 12.20 H new ATOM 0 HG3 GLN A 54 -7.171 -7.765 4.207 1.00 12.20 H new ATOM 0 HE21 GLN A 54 -10.247 -8.217 2.609 1.00 64.40 H new ATOM 0 HE22 GLN A 54 -11.256 -7.678 3.956 1.00 64.40 H new ATOM 838 N ARG A 55 -7.074 -7.494 -0.184 1.00 23.23 N ATOM 839 CA ARG A 55 -7.318 -8.506 -1.191 1.00 71.42 C ATOM 840 C ARG A 55 -6.036 -8.825 -1.947 1.00 4.25 C ATOM 841 O ARG A 55 -5.734 -10.021 -2.074 1.00 31.24 O ATOM 842 CB ARG A 55 -8.428 -8.059 -2.149 1.00 3.41 C ATOM 843 CG ARG A 55 -8.808 -9.082 -3.202 1.00 32.33 C ATOM 844 CD ARG A 55 -9.966 -8.587 -4.041 1.00 5.31 C ATOM 845 NE ARG A 55 -10.369 -9.551 -5.068 1.00 44.20 N ATOM 846 CZ ARG A 55 -11.596 -9.629 -5.610 1.00 45.45 C ATOM 847 NH1 ARG A 55 -12.617 -8.973 -5.064 1.00 55.44 N ATOM 848 NH2 ARG A 55 -11.814 -10.432 -6.636 1.00 73.32 N ATOM 0 H ARG A 55 -7.561 -6.616 -0.361 1.00 23.23 H new ATOM 0 HA ARG A 55 -7.652 -9.417 -0.694 1.00 71.42 H new ATOM 0 HB2 ARG A 55 -9.315 -7.812 -1.565 1.00 3.41 H new ATOM 0 HB3 ARG A 55 -8.111 -7.144 -2.649 1.00 3.41 H new ATOM 0 HG2 ARG A 55 -7.950 -9.286 -3.843 1.00 32.33 H new ATOM 0 HG3 ARG A 55 -9.078 -10.022 -2.721 1.00 32.33 H new ATOM 0 HD2 ARG A 55 -10.816 -8.376 -3.392 1.00 5.31 H new ATOM 0 HD3 ARG A 55 -9.689 -7.647 -4.519 1.00 5.31 H new ATOM 0 HE ARG A 55 -9.665 -10.213 -5.396 1.00 44.20 H new ATOM 0 HH11 ARG A 55 -12.471 -8.406 -4.229 1.00 55.44 H new ATOM 0 HH12 ARG A 55 -13.546 -9.037 -5.481 1.00 55.44 H new ATOM 0 HH21 ARG A 55 -11.051 -10.992 -7.016 1.00 73.32 H new ATOM 0 HH22 ARG A 55 -12.745 -10.492 -7.048 1.00 73.32 H new ATOM 862 N THR A 56 -5.222 -7.902 -2.413 1.00 50.13 N ATOM 863 CA THR A 56 -4.127 -8.281 -3.254 1.00 23.14 C ATOM 864 C THR A 56 -2.912 -8.869 -2.524 1.00 30.43 C ATOM 865 O THR A 56 -2.316 -9.819 -3.042 1.00 41.53 O ATOM 866 CB THR A 56 -3.707 -7.135 -4.233 1.00 53.53 C ATOM 867 OG1 THR A 56 -2.700 -7.600 -5.155 1.00 53.13 O ATOM 868 CG2 THR A 56 -3.165 -5.933 -3.481 1.00 45.10 C ATOM 0 H THR A 56 -5.302 -6.903 -2.224 1.00 50.13 H new ATOM 0 HA THR A 56 -4.525 -9.108 -3.843 1.00 23.14 H new ATOM 0 HB THR A 56 -4.601 -6.836 -4.780 1.00 53.53 H new ATOM 0 HG1 THR A 56 -2.450 -6.872 -5.761 1.00 53.13 H new ATOM 0 HG21 THR A 56 -2.883 -5.156 -4.192 1.00 45.10 H new ATOM 0 HG22 THR A 56 -3.932 -5.549 -2.808 1.00 45.10 H new ATOM 0 HG23 THR A 56 -2.290 -6.230 -2.902 1.00 45.10 H new ATOM 876 N CYS A 57 -2.527 -8.392 -1.350 1.00 74.43 N ATOM 877 CA CYS A 57 -1.331 -8.912 -0.702 1.00 52.42 C ATOM 878 C CYS A 57 -1.597 -9.997 0.337 1.00 43.01 C ATOM 879 O CYS A 57 -0.687 -10.766 0.673 1.00 24.45 O ATOM 880 CB CYS A 57 -0.388 -7.816 -0.178 1.00 52.10 C ATOM 881 SG CYS A 57 0.383 -6.766 -1.471 1.00 63.23 S ATOM 0 H CYS A 57 -3.014 -7.659 -0.834 1.00 74.43 H new ATOM 0 HA CYS A 57 -0.796 -9.413 -1.509 1.00 52.42 H new ATOM 0 HB2 CYS A 57 -0.946 -7.174 0.504 1.00 52.10 H new ATOM 0 HB3 CYS A 57 0.404 -8.288 0.404 1.00 52.10 H new ATOM 886 N LEU A 58 -2.834 -10.118 0.819 1.00 20.35 N ATOM 887 CA LEU A 58 -3.069 -11.053 1.908 1.00 70.02 C ATOM 888 C LEU A 58 -3.693 -12.371 1.449 1.00 14.11 C ATOM 889 O LEU A 58 -3.467 -13.425 2.055 1.00 4.30 O ATOM 890 CB LEU A 58 -3.944 -10.393 2.990 1.00 74.01 C ATOM 891 CG LEU A 58 -4.238 -11.218 4.252 1.00 15.44 C ATOM 892 CD1 LEU A 58 -2.958 -11.517 5.026 1.00 31.41 C ATOM 893 CD2 LEU A 58 -5.244 -10.497 5.134 1.00 32.13 C ATOM 0 H LEU A 58 -3.651 -9.605 0.489 1.00 20.35 H new ATOM 0 HA LEU A 58 -2.093 -11.304 2.323 1.00 70.02 H new ATOM 0 HB2 LEU A 58 -3.460 -9.466 3.297 1.00 74.01 H new ATOM 0 HB3 LEU A 58 -4.896 -10.120 2.535 1.00 74.01 H new ATOM 0 HG LEU A 58 -4.668 -12.170 3.941 1.00 15.44 H new ATOM 0 HD11 LEU A 58 -3.198 -12.102 5.914 1.00 31.41 H new ATOM 0 HD12 LEU A 58 -2.274 -12.082 4.393 1.00 31.41 H new ATOM 0 HD13 LEU A 58 -2.486 -10.581 5.325 1.00 31.41 H new ATOM 0 HD21 LEU A 58 -5.442 -11.095 6.024 1.00 32.13 H new ATOM 0 HD22 LEU A 58 -4.841 -9.528 5.429 1.00 32.13 H new ATOM 0 HD23 LEU A 58 -6.172 -10.350 4.582 1.00 32.13 H new ATOM 905 N TYR A 59 -4.436 -12.352 0.355 1.00 4.34 N ATOM 906 CA TYR A 59 -5.172 -13.528 -0.062 1.00 54.23 C ATOM 907 C TYR A 59 -4.415 -14.326 -1.099 1.00 3.42 C ATOM 908 O TYR A 59 -4.707 -14.278 -2.297 1.00 31.02 O ATOM 909 CB TYR A 59 -6.581 -13.173 -0.543 1.00 44.04 C ATOM 910 CG TYR A 59 -7.447 -12.570 0.541 1.00 34.42 C ATOM 911 CD1 TYR A 59 -8.044 -13.364 1.500 1.00 72.04 C ATOM 912 CD2 TYR A 59 -7.647 -11.209 0.613 1.00 64.24 C ATOM 913 CE1 TYR A 59 -8.821 -12.814 2.498 1.00 4.00 C ATOM 914 CE2 TYR A 59 -8.418 -10.650 1.606 1.00 30.33 C ATOM 915 CZ TYR A 59 -9.003 -11.455 2.545 1.00 52.41 C ATOM 916 OH TYR A 59 -9.772 -10.899 3.535 1.00 23.35 O ATOM 0 H TYR A 59 -4.544 -11.541 -0.254 1.00 4.34 H new ATOM 0 HA TYR A 59 -5.281 -14.164 0.816 1.00 54.23 H new ATOM 0 HB2 TYR A 59 -6.508 -12.471 -1.373 1.00 44.04 H new ATOM 0 HB3 TYR A 59 -7.064 -14.072 -0.927 1.00 44.04 H new ATOM 0 HD1 TYR A 59 -7.900 -14.434 1.468 1.00 72.04 H new ATOM 0 HD2 TYR A 59 -7.189 -10.567 -0.125 1.00 64.24 H new ATOM 0 HE1 TYR A 59 -9.284 -13.450 3.238 1.00 4.00 H new ATOM 0 HE2 TYR A 59 -8.561 -9.580 1.644 1.00 30.33 H new ATOM 0 HH TYR A 59 -9.280 -10.164 3.958 1.00 23.35 H new ATOM 926 N THR A 60 -3.408 -14.980 -0.646 1.00 62.41 N ATOM 927 CA THR A 60 -2.634 -15.845 -1.475 1.00 74.04 C ATOM 928 C THR A 60 -2.963 -17.315 -1.144 1.00 64.11 C ATOM 929 O THR A 60 -2.482 -17.854 -0.132 1.00 3.34 O ATOM 930 CB THR A 60 -1.105 -15.483 -1.414 1.00 31.33 C ATOM 931 OG1 THR A 60 -0.299 -16.344 -2.236 1.00 53.12 O ATOM 932 CG2 THR A 60 -0.566 -15.438 0.012 1.00 44.11 C ATOM 933 OXT THR A 60 -3.795 -17.920 -1.867 1.00 0.00 O ATOM 0 H THR A 60 -3.090 -14.933 0.322 1.00 62.41 H new ATOM 0 HA THR A 60 -2.905 -15.699 -2.521 1.00 74.04 H new ATOM 0 HB THR A 60 -1.032 -14.475 -1.823 1.00 31.33 H new ATOM 0 HG1 THR A 60 0.641 -16.078 -2.165 1.00 53.12 H new ATOM 0 HG21 THR A 60 0.494 -15.184 -0.007 1.00 44.11 H new ATOM 0 HG22 THR A 60 -1.110 -14.685 0.583 1.00 44.11 H new ATOM 0 HG23 THR A 60 -0.696 -16.413 0.481 1.00 44.11 H new TER 941 THR A 60