USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=18 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= -0.445 X(o=-0.41,f=0) USER MOD Set 1.2: A 59 TYR OH : rot 108:sc= 0.0306 USER MOD Set 2.1: A 24 TYR OH : rot -151:sc= -0.17 USER MOD Set 2.2: A 26 ASN : amide:sc= 0.79 K(o=0.62,f=-6.3!) USER MOD Single : A 1 LYS N :NH3+ -170:sc= 0 (180deg=-0.0921) USER MOD Single : A 1 LYS NZ :NH3+ -127:sc= 1.01 (180deg=-0.745!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -28:sc= 0.215 USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= -0.0229 (180deg=-0.136) USER MOD Single : A 21 LYS NZ :NH3+ 163:sc= -0.0205 (180deg=-0.253) USER MOD Single : A 25 TYR OH : rot 180:sc= -1.86! USER MOD Single : A 27 SER OG : rot -25:sc=0.000435 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.552 K(o=-0.55,f=-1.6) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -86:sc= 1.16 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 43 ASN : amide:sc= -1.68! C(o=-1.7!,f=-7.1!) USER MOD Single : A 45 ASN : amide:sc= -2.29! C(o=-2.3!,f=-5.6!) USER MOD Single : A 46 ASN : amide:sc= -0.0228 K(o=-0.023,f=-3.2) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.369 USER MOD Single : A 60 THR OG1 : rot 23:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.253 -17.235 -6.733 1.00 42.22 N ATOM 2 CA LYS A 1 -0.668 -17.463 -5.344 1.00 30.24 C ATOM 3 C LYS A 1 0.287 -16.708 -4.401 1.00 71.52 C ATOM 4 O LYS A 1 -0.159 -16.125 -3.399 1.00 54.15 O ATOM 5 CB LYS A 1 -0.773 -18.994 -5.058 1.00 3.41 C ATOM 6 CG LYS A 1 -1.297 -19.457 -3.674 1.00 12.14 C ATOM 7 CD LYS A 1 -0.306 -19.228 -2.530 1.00 60.31 C ATOM 8 CE LYS A 1 -0.759 -19.900 -1.235 1.00 61.42 C ATOM 9 NZ LYS A 1 -2.078 -19.429 -0.766 1.00 75.31 N ATOM 0 H1 LYS A 1 -0.984 -17.597 -7.378 1.00 42.22 H new ATOM 0 H2 LYS A 1 -0.124 -16.216 -6.894 1.00 42.22 H new ATOM 0 H3 LYS A 1 0.644 -17.730 -6.913 1.00 42.22 H new ATOM 0 HA LYS A 1 -1.666 -17.063 -5.164 1.00 30.24 H new ATOM 0 HB2 LYS A 1 -1.420 -19.429 -5.819 1.00 3.41 H new ATOM 0 HB3 LYS A 1 0.218 -19.425 -5.198 1.00 3.41 H new ATOM 0 HG2 LYS A 1 -2.223 -18.928 -3.451 1.00 12.14 H new ATOM 0 HG3 LYS A 1 -1.540 -20.518 -3.725 1.00 12.14 H new ATOM 0 HD2 LYS A 1 0.672 -19.614 -2.816 1.00 60.31 H new ATOM 0 HD3 LYS A 1 -0.189 -18.158 -2.361 1.00 60.31 H new ATOM 0 HE2 LYS A 1 -0.799 -20.979 -1.387 1.00 61.42 H new ATOM 0 HE3 LYS A 1 -0.017 -19.715 -0.458 1.00 61.42 H new ATOM 0 HZ1 LYS A 1 -2.003 -19.117 0.223 1.00 75.31 H new ATOM 0 HZ2 LYS A 1 -2.393 -18.634 -1.357 1.00 75.31 H new ATOM 0 HZ3 LYS A 1 -2.768 -20.205 -0.833 1.00 75.31 H new ATOM 22 N ASP A 2 1.577 -16.685 -4.721 1.00 44.22 N ATOM 23 CA ASP A 2 2.546 -15.930 -3.913 1.00 51.30 C ATOM 24 C ASP A 2 2.270 -14.430 -4.062 1.00 20.34 C ATOM 25 O ASP A 2 1.660 -13.992 -5.043 1.00 24.51 O ATOM 26 CB ASP A 2 4.007 -16.284 -4.282 1.00 54.13 C ATOM 27 CG ASP A 2 5.034 -15.534 -3.435 1.00 60.13 C ATOM 28 OD1 ASP A 2 4.899 -15.521 -2.190 1.00 2.40 O ATOM 29 OD2 ASP A 2 5.997 -14.945 -3.985 1.00 61.43 O ATOM 0 H ASP A 2 1.978 -17.172 -5.522 1.00 44.22 H new ATOM 0 HA ASP A 2 2.422 -16.210 -2.867 1.00 51.30 H new ATOM 0 HB2 ASP A 2 4.157 -17.357 -4.160 1.00 54.13 H new ATOM 0 HB3 ASP A 2 4.176 -16.056 -5.334 1.00 54.13 H new ATOM 34 N ARG A 3 2.695 -13.677 -3.084 1.00 53.35 N ATOM 35 CA ARG A 3 2.442 -12.241 -2.968 1.00 62.30 C ATOM 36 C ARG A 3 3.042 -11.513 -4.163 1.00 64.33 C ATOM 37 O ARG A 3 4.193 -11.768 -4.515 1.00 34.51 O ATOM 38 CB ARG A 3 3.171 -11.713 -1.731 1.00 42.21 C ATOM 39 CG ARG A 3 3.027 -12.558 -0.476 1.00 34.45 C ATOM 40 CD ARG A 3 4.388 -12.698 0.193 1.00 23.44 C ATOM 41 NE ARG A 3 5.359 -13.281 -0.760 1.00 60.34 N ATOM 42 CZ ARG A 3 6.530 -12.738 -1.113 1.00 35.51 C ATOM 43 NH1 ARG A 3 7.066 -11.770 -0.393 1.00 55.34 N ATOM 44 NH2 ARG A 3 7.177 -13.214 -2.169 1.00 73.24 N ATOM 0 H ARG A 3 3.248 -14.047 -2.311 1.00 53.35 H new ATOM 0 HA ARG A 3 1.366 -12.078 -2.911 1.00 62.30 H new ATOM 0 HB2 ARG A 3 4.231 -11.622 -1.967 1.00 42.21 H new ATOM 0 HB3 ARG A 3 2.805 -10.709 -1.516 1.00 42.21 H new ATOM 0 HG2 ARG A 3 2.318 -12.094 0.209 1.00 34.45 H new ATOM 0 HG3 ARG A 3 2.630 -13.541 -0.729 1.00 34.45 H new ATOM 0 HD2 ARG A 3 4.738 -11.723 0.532 1.00 23.44 H new ATOM 0 HD3 ARG A 3 4.306 -13.332 1.076 1.00 23.44 H new ATOM 0 HE ARG A 3 5.114 -14.175 -1.185 1.00 60.34 H new ATOM 0 HH11 ARG A 3 6.587 -11.429 0.441 1.00 55.34 H new ATOM 0 HH12 ARG A 3 7.959 -11.363 -0.670 1.00 55.34 H new ATOM 0 HH21 ARG A 3 6.781 -13.987 -2.704 1.00 73.24 H new ATOM 0 HH22 ARG A 3 8.070 -12.807 -2.446 1.00 73.24 H new ATOM 58 N PRO A 4 2.271 -10.634 -4.823 1.00 43.01 N ATOM 59 CA PRO A 4 2.796 -9.775 -5.894 1.00 12.45 C ATOM 60 C PRO A 4 3.955 -8.957 -5.325 1.00 41.32 C ATOM 61 O PRO A 4 3.852 -8.470 -4.188 1.00 41.41 O ATOM 62 CB PRO A 4 1.605 -8.882 -6.242 1.00 70.12 C ATOM 63 CG PRO A 4 0.413 -9.657 -5.810 1.00 31.10 C ATOM 64 CD PRO A 4 0.839 -10.403 -4.585 1.00 70.21 C ATOM 0 HA PRO A 4 3.173 -10.309 -6.766 1.00 12.45 H new ATOM 0 HB2 PRO A 4 1.664 -7.924 -5.724 1.00 70.12 H new ATOM 0 HB3 PRO A 4 1.571 -8.666 -7.310 1.00 70.12 H new ATOM 0 HG2 PRO A 4 -0.427 -8.996 -5.594 1.00 31.10 H new ATOM 0 HG3 PRO A 4 0.087 -10.342 -6.592 1.00 31.10 H new ATOM 0 HD2 PRO A 4 0.669 -9.822 -3.679 1.00 70.21 H new ATOM 0 HD3 PRO A 4 0.292 -11.339 -4.471 1.00 70.21 H new ATOM 72 N SER A 5 5.043 -8.796 -6.046 1.00 10.34 N ATOM 73 CA SER A 5 6.255 -8.116 -5.581 1.00 34.30 C ATOM 74 C SER A 5 6.101 -6.616 -5.200 1.00 73.13 C ATOM 75 O SER A 5 7.069 -5.974 -4.775 1.00 40.45 O ATOM 76 CB SER A 5 7.338 -8.288 -6.630 1.00 71.43 C ATOM 77 OG SER A 5 7.508 -9.668 -6.930 1.00 15.21 O ATOM 0 H SER A 5 5.122 -9.141 -7.003 1.00 10.34 H new ATOM 0 HA SER A 5 6.517 -8.594 -4.637 1.00 34.30 H new ATOM 0 HB2 SER A 5 7.071 -7.741 -7.534 1.00 71.43 H new ATOM 0 HB3 SER A 5 8.276 -7.867 -6.269 1.00 71.43 H new ATOM 0 HG SER A 5 8.207 -9.771 -7.609 1.00 15.21 H new ATOM 83 N LEU A 6 4.907 -6.070 -5.361 1.00 74.34 N ATOM 84 CA LEU A 6 4.706 -4.663 -5.044 1.00 74.35 C ATOM 85 C LEU A 6 4.429 -4.464 -3.565 1.00 33.31 C ATOM 86 O LEU A 6 4.354 -3.356 -3.089 1.00 63.14 O ATOM 87 CB LEU A 6 3.572 -4.001 -5.879 1.00 54.32 C ATOM 88 CG LEU A 6 2.108 -4.171 -5.402 1.00 53.52 C ATOM 89 CD1 LEU A 6 1.182 -3.346 -6.264 1.00 12.42 C ATOM 90 CD2 LEU A 6 1.664 -5.612 -5.424 1.00 20.34 C ATOM 0 H LEU A 6 4.081 -6.563 -5.700 1.00 74.34 H new ATOM 0 HA LEU A 6 5.640 -4.168 -5.310 1.00 74.35 H new ATOM 0 HB2 LEU A 6 3.781 -2.933 -5.934 1.00 54.32 H new ATOM 0 HB3 LEU A 6 3.637 -4.391 -6.895 1.00 54.32 H new ATOM 0 HG LEU A 6 2.065 -3.825 -4.369 1.00 53.52 H new ATOM 0 HD11 LEU A 6 0.155 -3.473 -5.920 1.00 12.42 H new ATOM 0 HD12 LEU A 6 1.461 -2.295 -6.195 1.00 12.42 H new ATOM 0 HD13 LEU A 6 1.261 -3.674 -7.300 1.00 12.42 H new ATOM 0 HD21 LEU A 6 0.631 -5.680 -5.081 1.00 20.34 H new ATOM 0 HD22 LEU A 6 1.735 -5.999 -6.440 1.00 20.34 H new ATOM 0 HD23 LEU A 6 2.304 -6.200 -4.766 1.00 20.34 H new ATOM 102 N CYS A 7 4.225 -5.535 -2.852 1.00 55.55 N ATOM 103 CA CYS A 7 3.956 -5.490 -1.444 1.00 41.31 C ATOM 104 C CYS A 7 5.262 -5.299 -0.638 1.00 3.34 C ATOM 105 O CYS A 7 5.257 -4.823 0.496 1.00 54.22 O ATOM 106 CB CYS A 7 3.264 -6.789 -1.059 1.00 52.22 C ATOM 107 SG CYS A 7 1.801 -7.164 -2.098 1.00 2.01 S ATOM 0 H CYS A 7 4.241 -6.478 -3.239 1.00 55.55 H new ATOM 0 HA CYS A 7 3.313 -4.641 -1.213 1.00 41.31 H new ATOM 0 HB2 CYS A 7 3.977 -7.610 -1.137 1.00 52.22 H new ATOM 0 HB3 CYS A 7 2.955 -6.733 -0.015 1.00 52.22 H new ATOM 112 N ASP A 8 6.374 -5.627 -1.288 1.00 2.05 N ATOM 113 CA ASP A 8 7.743 -5.509 -0.756 1.00 34.00 C ATOM 114 C ASP A 8 8.359 -4.249 -1.353 1.00 4.21 C ATOM 115 O ASP A 8 9.582 -4.082 -1.427 1.00 22.13 O ATOM 116 CB ASP A 8 8.547 -6.760 -1.184 1.00 71.43 C ATOM 117 CG ASP A 8 9.953 -6.833 -0.612 1.00 1.34 C ATOM 118 OD1 ASP A 8 10.109 -6.973 0.616 1.00 62.42 O ATOM 119 OD2 ASP A 8 10.933 -6.796 -1.389 1.00 54.32 O ATOM 0 H ASP A 8 6.354 -5.998 -2.238 1.00 2.05 H new ATOM 0 HA ASP A 8 7.749 -5.444 0.332 1.00 34.00 H new ATOM 0 HB2 ASP A 8 7.998 -7.651 -0.879 1.00 71.43 H new ATOM 0 HB3 ASP A 8 8.610 -6.781 -2.272 1.00 71.43 H new ATOM 124 N LEU A 9 7.508 -3.372 -1.808 1.00 62.12 N ATOM 125 CA LEU A 9 7.933 -2.311 -2.580 1.00 32.53 C ATOM 126 C LEU A 9 8.055 -1.323 -1.552 1.00 25.31 C ATOM 127 O LEU A 9 7.105 -1.207 -0.735 1.00 72.01 O ATOM 128 CB LEU A 9 6.858 -1.949 -3.627 1.00 4.14 C ATOM 129 CG LEU A 9 7.240 -1.071 -4.844 1.00 52.02 C ATOM 130 CD1 LEU A 9 7.684 0.323 -4.456 1.00 4.50 C ATOM 131 CD2 LEU A 9 8.290 -1.760 -5.693 1.00 4.31 C ATOM 0 H LEU A 9 6.503 -3.401 -1.636 1.00 62.12 H new ATOM 0 HA LEU A 9 8.837 -2.464 -3.170 1.00 32.53 H new ATOM 0 HB2 LEU A 9 6.452 -2.884 -4.014 1.00 4.14 H new ATOM 0 HB3 LEU A 9 6.048 -1.443 -3.101 1.00 4.14 H new ATOM 0 HG LEU A 9 6.333 -0.948 -5.436 1.00 52.02 H new ATOM 0 HD11 LEU A 9 7.938 0.887 -5.354 1.00 4.50 H new ATOM 0 HD12 LEU A 9 6.876 0.828 -3.926 1.00 4.50 H new ATOM 0 HD13 LEU A 9 8.558 0.259 -3.808 1.00 4.50 H new ATOM 0 HD21 LEU A 9 8.544 -1.126 -6.543 1.00 4.31 H new ATOM 0 HD22 LEU A 9 9.183 -1.939 -5.094 1.00 4.31 H new ATOM 0 HD23 LEU A 9 7.899 -2.711 -6.054 1.00 4.31 H new ATOM 143 N PRO A 10 9.179 -0.690 -1.453 1.00 5.31 N ATOM 144 CA PRO A 10 9.398 0.319 -0.494 1.00 74.25 C ATOM 145 C PRO A 10 8.225 1.260 -0.386 1.00 43.42 C ATOM 146 O PRO A 10 7.570 1.587 -1.378 1.00 21.20 O ATOM 147 CB PRO A 10 10.600 1.114 -1.075 1.00 65.44 C ATOM 148 CG PRO A 10 10.957 0.448 -2.361 1.00 2.12 C ATOM 149 CD PRO A 10 10.368 -0.910 -2.286 1.00 31.14 C ATOM 0 HA PRO A 10 9.559 -0.104 0.497 1.00 74.25 H new ATOM 0 HB2 PRO A 10 10.334 2.158 -1.238 1.00 65.44 H new ATOM 0 HB3 PRO A 10 11.443 1.104 -0.384 1.00 65.44 H new ATOM 0 HG2 PRO A 10 10.559 1.001 -3.212 1.00 2.12 H new ATOM 0 HG3 PRO A 10 12.038 0.399 -2.490 1.00 2.12 H new ATOM 0 HD2 PRO A 10 10.108 -1.296 -3.272 1.00 31.14 H new ATOM 0 HD3 PRO A 10 11.054 -1.626 -1.834 1.00 31.14 H new ATOM 157 N ALA A 11 8.009 1.725 0.757 1.00 15.42 N ATOM 158 CA ALA A 11 7.077 2.760 1.150 1.00 4.31 C ATOM 159 C ALA A 11 7.887 4.014 1.027 1.00 24.22 C ATOM 160 O ALA A 11 8.761 4.332 1.852 1.00 12.20 O ATOM 161 CB ALA A 11 6.684 2.551 2.586 1.00 44.30 C ATOM 0 H ALA A 11 8.525 1.371 1.563 1.00 15.42 H new ATOM 0 HA ALA A 11 6.164 2.777 0.555 1.00 4.31 H new ATOM 0 HB1 ALA A 11 5.982 3.328 2.888 1.00 44.30 H new ATOM 0 HB2 ALA A 11 6.213 1.574 2.696 1.00 44.30 H new ATOM 0 HB3 ALA A 11 7.572 2.599 3.217 1.00 44.30 H new ATOM 167 N ASP A 12 7.647 4.660 -0.044 1.00 21.50 N ATOM 168 CA ASP A 12 8.344 5.894 -0.227 1.00 4.02 C ATOM 169 C ASP A 12 7.357 7.029 0.017 1.00 73.42 C ATOM 170 O ASP A 12 6.184 6.887 -0.311 1.00 40.33 O ATOM 171 CB ASP A 12 9.014 6.015 -1.584 1.00 1.53 C ATOM 172 CG ASP A 12 9.975 7.186 -1.624 1.00 2.10 C ATOM 173 OD1 ASP A 12 9.552 8.329 -1.827 1.00 45.02 O ATOM 174 OD2 ASP A 12 11.182 6.981 -1.431 1.00 43.41 O ATOM 0 H ASP A 12 7.005 4.383 -0.786 1.00 21.50 H new ATOM 0 HA ASP A 12 9.165 5.940 0.489 1.00 4.02 H new ATOM 0 HB2 ASP A 12 9.551 5.094 -1.810 1.00 1.53 H new ATOM 0 HB3 ASP A 12 8.255 6.139 -2.356 1.00 1.53 H new ATOM 179 N SER A 13 7.778 8.095 0.634 1.00 41.34 N ATOM 180 CA SER A 13 6.871 9.145 1.050 1.00 31.11 C ATOM 181 C SER A 13 6.599 10.132 -0.071 1.00 1.24 C ATOM 182 O SER A 13 5.587 10.872 -0.051 1.00 32.15 O ATOM 183 CB SER A 13 7.394 9.813 2.313 1.00 73.11 C ATOM 184 OG SER A 13 7.522 8.835 3.358 1.00 11.41 O ATOM 0 H SER A 13 8.756 8.268 0.866 1.00 41.34 H new ATOM 0 HA SER A 13 5.905 8.700 1.289 1.00 31.11 H new ATOM 0 HB2 SER A 13 8.360 10.279 2.117 1.00 73.11 H new ATOM 0 HB3 SER A 13 6.715 10.606 2.625 1.00 73.11 H new ATOM 0 HG SER A 13 7.861 9.266 4.170 1.00 11.41 H new ATOM 190 N GLY A 14 7.480 10.164 -1.022 1.00 64.33 N ATOM 191 CA GLY A 14 7.265 10.970 -2.152 1.00 53.31 C ATOM 192 C GLY A 14 7.849 12.324 -2.016 1.00 41.23 C ATOM 193 O GLY A 14 8.367 12.693 -0.961 1.00 31.31 O ATOM 0 H GLY A 14 8.352 9.635 -1.025 1.00 64.33 H new ATOM 0 HA2 GLY A 14 7.694 10.481 -3.027 1.00 53.31 H new ATOM 0 HA3 GLY A 14 6.193 11.059 -2.330 1.00 53.31 H new ATOM 197 N SER A 15 7.786 13.054 -3.061 1.00 40.43 N ATOM 198 CA SER A 15 8.440 14.307 -3.115 1.00 40.12 C ATOM 199 C SER A 15 7.449 15.426 -3.327 1.00 32.42 C ATOM 200 O SER A 15 7.804 16.517 -3.773 1.00 34.23 O ATOM 201 CB SER A 15 9.434 14.268 -4.274 1.00 60.34 C ATOM 202 OG SER A 15 10.309 13.131 -4.167 1.00 14.45 O ATOM 0 H SER A 15 7.278 12.801 -3.909 1.00 40.43 H new ATOM 0 HA SER A 15 8.953 14.493 -2.171 1.00 40.12 H new ATOM 0 HB2 SER A 15 8.893 14.227 -5.220 1.00 60.34 H new ATOM 0 HB3 SER A 15 10.023 15.185 -4.283 1.00 60.34 H new ATOM 0 HG SER A 15 10.935 13.128 -4.921 1.00 14.45 H new ATOM 208 N GLY A 16 6.195 15.147 -3.037 1.00 72.11 N ATOM 209 CA GLY A 16 5.152 16.031 -3.409 1.00 2.13 C ATOM 210 C GLY A 16 4.887 17.187 -2.473 1.00 62.53 C ATOM 211 O GLY A 16 5.431 17.290 -1.368 1.00 21.14 O ATOM 0 H GLY A 16 5.890 14.308 -2.543 1.00 72.11 H new ATOM 0 HA2 GLY A 16 5.382 16.435 -4.395 1.00 2.13 H new ATOM 0 HA3 GLY A 16 4.233 15.453 -3.508 1.00 2.13 H new ATOM 215 N THR A 17 4.045 18.034 -2.959 1.00 20.41 N ATOM 216 CA THR A 17 3.626 19.209 -2.243 1.00 0.31 C ATOM 217 C THR A 17 2.228 19.051 -1.610 1.00 0.12 C ATOM 218 O THR A 17 1.806 19.869 -0.790 1.00 1.33 O ATOM 219 CB THR A 17 3.669 20.463 -3.181 1.00 4.34 C ATOM 220 OG1 THR A 17 3.408 21.672 -2.442 1.00 12.11 O ATOM 221 CG2 THR A 17 2.650 20.341 -4.317 1.00 41.44 C ATOM 0 H THR A 17 3.617 17.935 -3.879 1.00 20.41 H new ATOM 0 HA THR A 17 4.329 19.351 -1.422 1.00 0.31 H new ATOM 0 HB THR A 17 4.672 20.510 -3.605 1.00 4.34 H new ATOM 0 HG1 THR A 17 2.841 21.467 -1.669 1.00 12.11 H new ATOM 0 HG21 THR A 17 2.704 21.226 -4.951 1.00 41.44 H new ATOM 0 HG22 THR A 17 2.872 19.455 -4.912 1.00 41.44 H new ATOM 0 HG23 THR A 17 1.647 20.255 -3.899 1.00 41.44 H new ATOM 229 N LYS A 18 1.525 18.000 -1.964 1.00 21.33 N ATOM 230 CA LYS A 18 0.142 17.778 -1.645 1.00 73.31 C ATOM 231 C LYS A 18 0.073 16.764 -0.488 1.00 13.04 C ATOM 232 O LYS A 18 1.070 16.139 -0.141 1.00 72.14 O ATOM 233 CB LYS A 18 -0.453 17.122 -2.911 1.00 61.43 C ATOM 234 CG LYS A 18 -1.960 16.901 -2.930 1.00 53.11 C ATOM 235 CD LYS A 18 -2.718 18.207 -3.143 1.00 31.33 C ATOM 236 CE LYS A 18 -2.324 18.885 -4.470 1.00 20.10 C ATOM 237 NZ LYS A 18 -2.519 17.995 -5.637 1.00 54.33 N ATOM 0 H LYS A 18 1.928 17.239 -2.511 1.00 21.33 H new ATOM 0 HA LYS A 18 -0.382 18.690 -1.360 1.00 73.31 H new ATOM 0 HB2 LYS A 18 -0.190 17.741 -3.769 1.00 61.43 H new ATOM 0 HB3 LYS A 18 0.033 16.157 -3.053 1.00 61.43 H new ATOM 0 HG2 LYS A 18 -2.215 16.198 -3.723 1.00 53.11 H new ATOM 0 HG3 LYS A 18 -2.273 16.447 -1.990 1.00 53.11 H new ATOM 0 HD2 LYS A 18 -3.790 18.010 -3.139 1.00 31.33 H new ATOM 0 HD3 LYS A 18 -2.515 18.885 -2.314 1.00 31.33 H new ATOM 0 HE2 LYS A 18 -2.917 19.790 -4.603 1.00 20.10 H new ATOM 0 HE3 LYS A 18 -1.280 19.193 -4.422 1.00 20.10 H new ATOM 0 HZ1 LYS A 18 -2.388 18.539 -6.514 1.00 54.33 H new ATOM 0 HZ2 LYS A 18 -1.826 17.221 -5.603 1.00 54.33 H new ATOM 0 HZ3 LYS A 18 -3.481 17.600 -5.615 1.00 54.33 H new ATOM 251 N ALA A 19 -1.074 16.662 0.128 1.00 43.33 N ATOM 252 CA ALA A 19 -1.319 15.692 1.177 1.00 54.14 C ATOM 253 C ALA A 19 -2.433 14.771 0.740 1.00 12.40 C ATOM 254 O ALA A 19 -3.535 15.233 0.427 1.00 54.12 O ATOM 255 CB ALA A 19 -1.683 16.388 2.479 1.00 73.13 C ATOM 0 H ALA A 19 -1.878 17.254 -0.082 1.00 43.33 H new ATOM 0 HA ALA A 19 -0.413 15.112 1.353 1.00 54.14 H new ATOM 0 HB1 ALA A 19 -1.863 15.642 3.253 1.00 73.13 H new ATOM 0 HB2 ALA A 19 -0.864 17.038 2.785 1.00 73.13 H new ATOM 0 HB3 ALA A 19 -2.584 16.984 2.333 1.00 73.13 H new ATOM 261 N GLU A 20 -2.148 13.490 0.665 1.00 75.21 N ATOM 262 CA GLU A 20 -3.114 12.530 0.224 1.00 4.33 C ATOM 263 C GLU A 20 -2.960 11.211 0.991 1.00 62.31 C ATOM 264 O GLU A 20 -1.850 10.720 1.241 1.00 71.01 O ATOM 265 CB GLU A 20 -2.936 12.318 -1.278 1.00 31.24 C ATOM 266 CG GLU A 20 -3.969 11.429 -1.924 1.00 51.43 C ATOM 267 CD GLU A 20 -3.763 11.353 -3.397 1.00 4.01 C ATOM 268 OE1 GLU A 20 -4.191 12.275 -4.116 1.00 11.21 O ATOM 269 OE2 GLU A 20 -3.156 10.389 -3.869 1.00 51.44 O ATOM 0 H GLU A 20 -1.241 13.093 0.909 1.00 75.21 H new ATOM 0 HA GLU A 20 -4.120 12.900 0.422 1.00 4.33 H new ATOM 0 HB2 GLU A 20 -2.955 13.290 -1.771 1.00 31.24 H new ATOM 0 HB3 GLU A 20 -1.949 11.890 -1.455 1.00 31.24 H new ATOM 0 HG2 GLU A 20 -3.914 10.429 -1.494 1.00 51.43 H new ATOM 0 HG3 GLU A 20 -4.967 11.812 -1.712 1.00 51.43 H new ATOM 276 N LYS A 21 -4.073 10.710 1.399 1.00 63.34 N ATOM 277 CA LYS A 21 -4.149 9.553 2.254 1.00 34.44 C ATOM 278 C LYS A 21 -4.173 8.327 1.420 1.00 24.25 C ATOM 279 O LYS A 21 -5.101 8.132 0.636 1.00 70.04 O ATOM 280 CB LYS A 21 -5.443 9.687 3.116 1.00 62.12 C ATOM 281 CG LYS A 21 -5.787 8.571 4.133 1.00 44.24 C ATOM 282 CD LYS A 21 -6.264 7.271 3.484 1.00 13.33 C ATOM 283 CE LYS A 21 -6.846 6.314 4.509 1.00 3.14 C ATOM 284 NZ LYS A 21 -8.130 6.809 5.051 1.00 5.43 N ATOM 0 H LYS A 21 -4.984 11.095 1.148 1.00 63.34 H new ATOM 0 HA LYS A 21 -3.283 9.485 2.913 1.00 34.44 H new ATOM 0 HB2 LYS A 21 -5.375 10.625 3.667 1.00 62.12 H new ATOM 0 HB3 LYS A 21 -6.286 9.780 2.431 1.00 62.12 H new ATOM 0 HG2 LYS A 21 -4.906 8.361 4.740 1.00 44.24 H new ATOM 0 HG3 LYS A 21 -6.561 8.934 4.809 1.00 44.24 H new ATOM 0 HD2 LYS A 21 -7.016 7.496 2.728 1.00 13.33 H new ATOM 0 HD3 LYS A 21 -5.430 6.792 2.971 1.00 13.33 H new ATOM 0 HE2 LYS A 21 -6.997 5.337 4.050 1.00 3.14 H new ATOM 0 HE3 LYS A 21 -6.135 6.177 5.324 1.00 3.14 H new ATOM 0 HZ1 LYS A 21 -8.636 6.027 5.514 1.00 5.43 H new ATOM 0 HZ2 LYS A 21 -7.947 7.562 5.744 1.00 5.43 H new ATOM 0 HZ3 LYS A 21 -8.712 7.186 4.276 1.00 5.43 H new ATOM 298 N ARG A 22 -3.166 7.491 1.522 1.00 72.32 N ATOM 299 CA ARG A 22 -3.134 6.283 0.787 1.00 2.13 C ATOM 300 C ARG A 22 -2.802 5.061 1.635 1.00 52.13 C ATOM 301 O ARG A 22 -2.486 5.273 2.812 1.00 20.52 O ATOM 302 CB ARG A 22 -2.029 6.402 -0.247 1.00 74.12 C ATOM 303 CG ARG A 22 -2.246 7.418 -1.335 1.00 24.34 C ATOM 304 CD ARG A 22 -3.346 6.990 -2.264 1.00 15.32 C ATOM 305 NE ARG A 22 -3.350 7.800 -3.466 1.00 33.31 N ATOM 306 CZ ARG A 22 -3.422 7.333 -4.699 1.00 31.21 C ATOM 307 NH1 ARG A 22 -3.450 6.024 -4.916 1.00 71.05 N ATOM 308 NH2 ARG A 22 -3.415 8.184 -5.709 1.00 61.53 N ATOM 0 H ARG A 22 -2.355 7.644 2.121 1.00 72.32 H new ATOM 0 HA ARG A 22 -4.128 6.142 0.362 1.00 2.13 H new ATOM 0 HB2 ARG A 22 -1.101 6.646 0.270 1.00 74.12 H new ATOM 0 HB3 ARG A 22 -1.888 5.426 -0.712 1.00 74.12 H new ATOM 0 HG2 ARG A 22 -2.495 8.382 -0.892 1.00 24.34 H new ATOM 0 HG3 ARG A 22 -1.323 7.555 -1.898 1.00 24.34 H new ATOM 0 HD2 ARG A 22 -3.217 5.940 -2.528 1.00 15.32 H new ATOM 0 HD3 ARG A 22 -4.308 7.076 -1.759 1.00 15.32 H new ATOM 0 HE ARG A 22 -3.293 8.812 -3.350 1.00 33.31 H new ATOM 0 HH11 ARG A 22 -3.416 5.376 -4.129 1.00 71.05 H new ATOM 0 HH12 ARG A 22 -3.506 5.666 -5.870 1.00 71.05 H new ATOM 0 HH21 ARG A 22 -3.355 9.186 -5.531 1.00 61.53 H new ATOM 0 HH22 ARG A 22 -3.470 7.839 -6.667 1.00 61.53 H new ATOM 322 N ILE A 23 -2.786 3.866 1.166 1.00 75.31 N ATOM 323 CA ILE A 23 -2.455 2.772 2.063 1.00 60.03 C ATOM 324 C ILE A 23 -1.514 1.815 1.342 1.00 61.24 C ATOM 325 O ILE A 23 -1.594 1.694 0.128 1.00 64.24 O ATOM 326 CB ILE A 23 -3.768 2.047 2.580 1.00 52.34 C ATOM 327 CG1 ILE A 23 -3.465 1.009 3.650 1.00 22.31 C ATOM 328 CG2 ILE A 23 -4.516 1.362 1.444 1.00 11.04 C ATOM 329 CD1 ILE A 23 -4.710 0.444 4.308 1.00 25.22 C ATOM 0 H ILE A 23 -2.988 3.605 0.201 1.00 75.31 H new ATOM 0 HA ILE A 23 -1.948 3.156 2.948 1.00 60.03 H new ATOM 0 HB ILE A 23 -4.391 2.832 3.008 1.00 52.34 H new ATOM 0 HG12 ILE A 23 -2.896 0.193 3.204 1.00 22.31 H new ATOM 0 HG13 ILE A 23 -2.831 1.459 4.414 1.00 22.31 H new ATOM 0 HG21 ILE A 23 -5.409 0.877 1.837 1.00 11.04 H new ATOM 0 HG22 ILE A 23 -4.804 2.103 0.699 1.00 11.04 H new ATOM 0 HG23 ILE A 23 -3.871 0.615 0.982 1.00 11.04 H new ATOM 0 HD11 ILE A 23 -4.422 -0.290 5.061 1.00 25.22 H new ATOM 0 HD12 ILE A 23 -5.269 1.251 4.783 1.00 25.22 H new ATOM 0 HD13 ILE A 23 -5.335 -0.035 3.554 1.00 25.22 H new ATOM 341 N TYR A 24 -0.593 1.193 2.053 1.00 54.45 N ATOM 342 CA TYR A 24 0.298 0.239 1.419 1.00 64.13 C ATOM 343 C TYR A 24 0.401 -0.987 2.306 1.00 72.51 C ATOM 344 O TYR A 24 -0.087 -0.982 3.439 1.00 41.10 O ATOM 345 CB TYR A 24 1.726 0.824 1.186 1.00 24.52 C ATOM 346 CG TYR A 24 2.586 1.121 2.423 1.00 72.41 C ATOM 347 CD1 TYR A 24 3.379 0.125 2.984 1.00 41.14 C ATOM 348 CD2 TYR A 24 2.641 2.367 2.990 1.00 74.21 C ATOM 349 CE1 TYR A 24 4.186 0.364 4.067 1.00 62.12 C ATOM 350 CE2 TYR A 24 3.449 2.618 4.085 1.00 62.20 C ATOM 351 CZ TYR A 24 4.217 1.611 4.615 1.00 14.52 C ATOM 352 OH TYR A 24 5.030 1.867 5.699 1.00 50.33 O ATOM 0 H TYR A 24 -0.443 1.327 3.053 1.00 54.45 H new ATOM 0 HA TYR A 24 -0.115 -0.012 0.442 1.00 64.13 H new ATOM 0 HB2 TYR A 24 2.276 0.126 0.555 1.00 24.52 H new ATOM 0 HB3 TYR A 24 1.621 1.750 0.620 1.00 24.52 H new ATOM 0 HD1 TYR A 24 3.359 -0.866 2.554 1.00 41.14 H new ATOM 0 HD2 TYR A 24 2.044 3.166 2.576 1.00 74.21 H new ATOM 0 HE1 TYR A 24 4.791 -0.429 4.481 1.00 62.12 H new ATOM 0 HE2 TYR A 24 3.475 3.605 4.522 1.00 62.20 H new ATOM 0 HH TYR A 24 4.637 2.582 6.241 1.00 50.33 H new ATOM 362 N TYR A 25 1.042 -2.010 1.808 1.00 71.24 N ATOM 363 CA TYR A 25 1.252 -3.196 2.601 1.00 2.25 C ATOM 364 C TYR A 25 2.507 -3.095 3.429 1.00 22.50 C ATOM 365 O TYR A 25 3.613 -3.051 2.865 1.00 21.50 O ATOM 366 CB TYR A 25 1.426 -4.385 1.652 1.00 0.23 C ATOM 367 CG TYR A 25 1.771 -5.702 2.339 1.00 4.02 C ATOM 368 CD1 TYR A 25 0.823 -6.417 3.057 1.00 23.01 C ATOM 369 CD2 TYR A 25 3.044 -6.235 2.235 1.00 24.41 C ATOM 370 CE1 TYR A 25 1.144 -7.625 3.643 1.00 24.10 C ATOM 371 CE2 TYR A 25 3.371 -7.429 2.819 1.00 14.31 C ATOM 372 CZ TYR A 25 2.425 -8.123 3.518 1.00 41.12 C ATOM 373 OH TYR A 25 2.755 -9.323 4.082 1.00 14.12 O ATOM 0 H TYR A 25 1.426 -2.049 0.864 1.00 71.24 H new ATOM 0 HA TYR A 25 0.396 -3.317 3.264 1.00 2.25 H new ATOM 0 HB2 TYR A 25 0.505 -4.517 1.084 1.00 0.23 H new ATOM 0 HB3 TYR A 25 2.212 -4.148 0.935 1.00 0.23 H new ATOM 0 HD1 TYR A 25 -0.178 -6.024 3.159 1.00 23.01 H new ATOM 0 HD2 TYR A 25 3.797 -5.696 1.680 1.00 24.41 H new ATOM 0 HE1 TYR A 25 0.398 -8.177 4.196 1.00 24.10 H new ATOM 0 HE2 TYR A 25 4.373 -7.821 2.727 1.00 14.31 H new ATOM 0 HH TYR A 25 3.696 -9.524 3.897 1.00 14.12 H new ATOM 383 N ASN A 26 2.386 -2.999 4.722 1.00 25.15 N ATOM 384 CA ASN A 26 3.573 -3.048 5.537 1.00 70.20 C ATOM 385 C ASN A 26 4.017 -4.496 5.630 1.00 44.33 C ATOM 386 O ASN A 26 3.254 -5.381 6.015 1.00 31.33 O ATOM 387 CB ASN A 26 3.364 -2.490 6.926 1.00 23.12 C ATOM 388 CG ASN A 26 4.679 -2.405 7.678 1.00 42.14 C ATOM 389 OD1 ASN A 26 5.106 -3.367 8.324 1.00 73.43 O ATOM 390 ND2 ASN A 26 5.327 -1.270 7.590 1.00 45.05 N ATOM 0 H ASN A 26 1.506 -2.889 5.227 1.00 25.15 H new ATOM 0 HA ASN A 26 4.332 -2.423 5.067 1.00 70.20 H new ATOM 0 HB2 ASN A 26 2.913 -1.500 6.861 1.00 23.12 H new ATOM 0 HB3 ASN A 26 2.666 -3.122 7.475 1.00 23.12 H new ATOM 0 HD21 ASN A 26 6.222 -1.155 8.066 1.00 45.05 H new ATOM 0 HD22 ASN A 26 4.937 -0.501 7.045 1.00 45.05 H new ATOM 397 N SER A 27 5.249 -4.704 5.249 1.00 22.43 N ATOM 398 CA SER A 27 5.769 -6.044 5.106 1.00 74.25 C ATOM 399 C SER A 27 6.034 -6.745 6.438 1.00 62.00 C ATOM 400 O SER A 27 5.666 -7.905 6.619 1.00 23.05 O ATOM 401 CB SER A 27 6.972 -6.110 4.179 1.00 62.35 C ATOM 402 OG SER A 27 6.655 -5.644 2.868 1.00 55.34 O ATOM 0 H SER A 27 5.915 -3.963 5.031 1.00 22.43 H new ATOM 0 HA SER A 27 4.968 -6.608 4.628 1.00 74.25 H new ATOM 0 HB2 SER A 27 7.783 -5.510 4.592 1.00 62.35 H new ATOM 0 HB3 SER A 27 7.332 -7.137 4.123 1.00 62.35 H new ATOM 0 HG SER A 27 5.695 -5.752 2.706 1.00 55.34 H new ATOM 408 N ALA A 28 6.633 -6.029 7.376 1.00 32.10 N ATOM 409 CA ALA A 28 7.024 -6.581 8.662 1.00 45.24 C ATOM 410 C ALA A 28 5.792 -6.867 9.511 1.00 21.11 C ATOM 411 O ALA A 28 5.681 -7.901 10.158 1.00 11.43 O ATOM 412 CB ALA A 28 7.911 -5.578 9.386 1.00 70.44 C ATOM 0 H ALA A 28 6.863 -5.041 7.265 1.00 32.10 H new ATOM 0 HA ALA A 28 7.566 -7.513 8.500 1.00 45.24 H new ATOM 0 HB1 ALA A 28 8.208 -5.986 10.352 1.00 70.44 H new ATOM 0 HB2 ALA A 28 8.800 -5.380 8.787 1.00 70.44 H new ATOM 0 HB3 ALA A 28 7.361 -4.649 9.538 1.00 70.44 H new ATOM 418 N ARG A 29 4.848 -5.940 9.464 1.00 62.13 N ATOM 419 CA ARG A 29 3.607 -6.091 10.216 1.00 72.52 C ATOM 420 C ARG A 29 2.628 -7.030 9.483 1.00 61.31 C ATOM 421 O ARG A 29 1.665 -7.532 10.069 1.00 71.11 O ATOM 422 CB ARG A 29 2.969 -4.744 10.639 1.00 72.15 C ATOM 423 CG ARG A 29 3.709 -4.020 11.785 1.00 33.22 C ATOM 424 CD ARG A 29 5.082 -3.500 11.375 1.00 11.30 C ATOM 425 NE ARG A 29 5.888 -3.045 12.513 1.00 1.22 N ATOM 426 CZ ARG A 29 6.973 -2.255 12.427 1.00 71.04 C ATOM 427 NH1 ARG A 29 7.293 -1.666 11.278 1.00 73.45 N ATOM 428 NH2 ARG A 29 7.710 -2.041 13.498 1.00 63.54 N ATOM 0 H ARG A 29 4.914 -5.081 8.918 1.00 62.13 H new ATOM 0 HA ARG A 29 3.865 -6.570 11.161 1.00 72.52 H new ATOM 0 HB2 ARG A 29 2.934 -4.084 9.772 1.00 72.15 H new ATOM 0 HB3 ARG A 29 1.938 -4.924 10.945 1.00 72.15 H new ATOM 0 HG2 ARG A 29 3.100 -3.186 12.133 1.00 33.22 H new ATOM 0 HG3 ARG A 29 3.822 -4.704 12.626 1.00 33.22 H new ATOM 0 HD2 ARG A 29 5.620 -4.288 10.848 1.00 11.30 H new ATOM 0 HD3 ARG A 29 4.957 -2.675 10.673 1.00 11.30 H new ATOM 0 HE ARG A 29 5.603 -3.352 13.443 1.00 1.22 H new ATOM 0 HH11 ARG A 29 6.713 -1.812 10.451 1.00 73.45 H new ATOM 0 HH12 ARG A 29 8.118 -1.069 11.224 1.00 73.45 H new ATOM 0 HH21 ARG A 29 7.457 -2.474 14.386 1.00 63.54 H new ATOM 0 HH22 ARG A 29 8.534 -1.443 13.439 1.00 63.54 H new ATOM 442 N LYS A 30 2.935 -7.269 8.194 1.00 12.14 N ATOM 443 CA LYS A 30 2.115 -8.090 7.259 1.00 41.10 C ATOM 444 C LYS A 30 0.639 -7.586 7.215 1.00 65.11 C ATOM 445 O LYS A 30 -0.322 -8.356 7.110 1.00 10.03 O ATOM 446 CB LYS A 30 2.247 -9.597 7.642 1.00 2.43 C ATOM 447 CG LYS A 30 1.576 -10.593 6.693 1.00 42.14 C ATOM 448 CD LYS A 30 1.915 -12.020 7.069 1.00 31.51 C ATOM 449 CE LYS A 30 1.297 -13.022 6.104 1.00 0.31 C ATOM 450 NZ LYS A 30 1.682 -14.417 6.435 1.00 1.44 N ATOM 0 H LYS A 30 3.776 -6.893 7.756 1.00 12.14 H new ATOM 0 HA LYS A 30 2.490 -7.979 6.241 1.00 41.10 H new ATOM 0 HB2 LYS A 30 3.307 -9.844 7.705 1.00 2.43 H new ATOM 0 HB3 LYS A 30 1.827 -9.736 8.638 1.00 2.43 H new ATOM 0 HG2 LYS A 30 0.495 -10.454 6.720 1.00 42.14 H new ATOM 0 HG3 LYS A 30 1.897 -10.398 5.670 1.00 42.14 H new ATOM 0 HD2 LYS A 30 2.998 -12.146 7.079 1.00 31.51 H new ATOM 0 HD3 LYS A 30 1.561 -12.223 8.080 1.00 31.51 H new ATOM 0 HE2 LYS A 30 0.211 -12.929 6.130 1.00 0.31 H new ATOM 0 HE3 LYS A 30 1.613 -12.789 5.087 1.00 0.31 H new ATOM 0 HZ1 LYS A 30 1.241 -15.069 5.755 1.00 1.44 H new ATOM 0 HZ2 LYS A 30 2.716 -14.513 6.386 1.00 1.44 H new ATOM 0 HZ3 LYS A 30 1.358 -14.648 7.396 1.00 1.44 H new ATOM 464 N GLN A 31 0.504 -6.284 7.298 1.00 1.45 N ATOM 465 CA GLN A 31 -0.764 -5.581 7.346 1.00 21.41 C ATOM 466 C GLN A 31 -0.709 -4.233 6.640 1.00 61.15 C ATOM 467 O GLN A 31 0.324 -3.543 6.630 1.00 2.03 O ATOM 468 CB GLN A 31 -1.201 -5.395 8.816 1.00 53.22 C ATOM 469 CG GLN A 31 -0.333 -4.467 9.640 1.00 31.43 C ATOM 470 CD GLN A 31 -0.723 -4.467 11.101 1.00 3.24 C ATOM 471 OE1 GLN A 31 -0.197 -5.245 11.892 1.00 12.14 O ATOM 472 NE2 GLN A 31 -1.675 -3.658 11.459 1.00 74.31 N ATOM 0 H GLN A 31 1.306 -5.655 7.336 1.00 1.45 H new ATOM 0 HA GLN A 31 -1.496 -6.189 6.815 1.00 21.41 H new ATOM 0 HB2 GLN A 31 -2.223 -5.015 8.828 1.00 53.22 H new ATOM 0 HB3 GLN A 31 -1.218 -6.372 9.298 1.00 53.22 H new ATOM 0 HG2 GLN A 31 0.710 -4.768 9.544 1.00 31.43 H new ATOM 0 HG3 GLN A 31 -0.410 -3.454 9.245 1.00 31.43 H new ATOM 0 HE21 GLN A 31 -2.090 -3.024 10.776 1.00 74.31 H new ATOM 0 HE22 GLN A 31 -2.007 -3.657 12.423 1.00 74.31 H new ATOM 481 N CYS A 32 -1.802 -3.916 5.995 1.00 23.01 N ATOM 482 CA CYS A 32 -1.857 -2.698 5.254 1.00 51.31 C ATOM 483 C CYS A 32 -1.912 -1.494 6.178 1.00 75.42 C ATOM 484 O CYS A 32 -2.645 -1.522 7.159 1.00 64.14 O ATOM 485 CB CYS A 32 -3.149 -2.634 4.470 1.00 64.23 C ATOM 486 SG CYS A 32 -3.434 -3.882 3.213 1.00 2.51 S ATOM 0 H CYS A 32 -2.651 -4.480 5.972 1.00 23.01 H new ATOM 0 HA CYS A 32 -0.971 -2.679 4.620 1.00 51.31 H new ATOM 0 HB2 CYS A 32 -3.974 -2.682 5.181 1.00 64.23 H new ATOM 0 HB3 CYS A 32 -3.199 -1.657 3.988 1.00 64.23 H new ATOM 491 N LEU A 33 -1.176 -0.467 5.899 1.00 1.22 N ATOM 492 CA LEU A 33 -1.190 0.715 6.711 1.00 72.15 C ATOM 493 C LEU A 33 -1.021 1.943 5.861 1.00 4.00 C ATOM 494 O LEU A 33 -0.369 1.930 4.804 1.00 71.42 O ATOM 495 CB LEU A 33 -0.202 0.633 7.922 1.00 30.41 C ATOM 496 CG LEU A 33 1.287 0.357 7.677 1.00 44.54 C ATOM 497 CD1 LEU A 33 1.981 1.530 7.028 1.00 64.23 C ATOM 498 CD2 LEU A 33 1.963 0.012 8.990 1.00 12.24 C ATOM 0 H LEU A 33 -0.545 -0.420 5.099 1.00 1.22 H new ATOM 0 HA LEU A 33 -2.172 0.793 7.178 1.00 72.15 H new ATOM 0 HB2 LEU A 33 -0.273 1.577 8.463 1.00 30.41 H new ATOM 0 HB3 LEU A 33 -0.571 -0.146 8.590 1.00 30.41 H new ATOM 0 HG LEU A 33 1.362 -0.485 6.989 1.00 44.54 H new ATOM 0 HD11 LEU A 33 3.033 1.290 6.873 1.00 64.23 H new ATOM 0 HD12 LEU A 33 1.513 1.744 6.067 1.00 64.23 H new ATOM 0 HD13 LEU A 33 1.899 2.404 7.674 1.00 64.23 H new ATOM 0 HD21 LEU A 33 3.021 -0.184 8.814 1.00 12.24 H new ATOM 0 HD22 LEU A 33 1.859 0.847 9.683 1.00 12.24 H new ATOM 0 HD23 LEU A 33 1.496 -0.875 9.418 1.00 12.24 H new ATOM 510 N ARG A 34 -1.701 2.946 6.305 1.00 61.43 N ATOM 511 CA ARG A 34 -1.814 4.196 5.624 1.00 23.00 C ATOM 512 C ARG A 34 -0.537 5.008 5.763 1.00 51.03 C ATOM 513 O ARG A 34 0.102 5.006 6.807 1.00 73.31 O ATOM 514 CB ARG A 34 -3.043 4.939 6.241 1.00 15.15 C ATOM 515 CG ARG A 34 -3.436 6.300 5.640 1.00 32.15 C ATOM 516 CD ARG A 34 -2.573 7.449 6.130 1.00 30.02 C ATOM 517 NE ARG A 34 -2.650 7.589 7.590 1.00 33.13 N ATOM 518 CZ ARG A 34 -1.593 7.776 8.394 1.00 12.24 C ATOM 519 NH1 ARG A 34 -0.380 7.838 7.879 1.00 54.40 N ATOM 520 NH2 ARG A 34 -1.764 7.915 9.701 1.00 63.34 N ATOM 0 H ARG A 34 -2.214 2.918 7.186 1.00 61.43 H new ATOM 0 HA ARG A 34 -1.962 4.047 4.554 1.00 23.00 H new ATOM 0 HB2 ARG A 34 -3.906 4.278 6.165 1.00 15.15 H new ATOM 0 HB3 ARG A 34 -2.846 5.086 7.303 1.00 15.15 H new ATOM 0 HG2 ARG A 34 -3.368 6.242 4.554 1.00 32.15 H new ATOM 0 HG3 ARG A 34 -4.478 6.509 5.883 1.00 32.15 H new ATOM 0 HD2 ARG A 34 -1.538 7.282 5.833 1.00 30.02 H new ATOM 0 HD3 ARG A 34 -2.895 8.376 5.656 1.00 30.02 H new ATOM 0 HE ARG A 34 -3.572 7.541 8.023 1.00 33.13 H new ATOM 0 HH11 ARG A 34 -0.248 7.744 6.872 1.00 54.40 H new ATOM 0 HH12 ARG A 34 0.426 7.980 8.488 1.00 54.40 H new ATOM 0 HH21 ARG A 34 -2.702 7.880 10.099 1.00 63.34 H new ATOM 0 HH22 ARG A 34 -0.957 8.057 10.309 1.00 63.34 H new ATOM 534 N PHE A 35 -0.184 5.700 4.712 1.00 75.14 N ATOM 535 CA PHE A 35 0.998 6.512 4.729 1.00 32.13 C ATOM 536 C PHE A 35 0.632 7.827 4.135 1.00 73.03 C ATOM 537 O PHE A 35 -0.419 7.949 3.484 1.00 40.14 O ATOM 538 CB PHE A 35 2.109 5.842 3.865 1.00 33.53 C ATOM 539 CG PHE A 35 1.881 5.704 2.363 1.00 11.11 C ATOM 540 CD1 PHE A 35 0.914 4.855 1.848 1.00 61.34 C ATOM 541 CD2 PHE A 35 2.702 6.379 1.472 1.00 12.35 C ATOM 542 CE1 PHE A 35 0.772 4.689 0.485 1.00 44.24 C ATOM 543 CE2 PHE A 35 2.555 6.221 0.112 1.00 55.53 C ATOM 544 CZ PHE A 35 1.590 5.374 -0.384 1.00 21.21 C ATOM 0 H PHE A 35 -0.701 5.716 3.833 1.00 75.14 H new ATOM 0 HA PHE A 35 1.374 6.631 5.745 1.00 32.13 H new ATOM 0 HB2 PHE A 35 3.028 6.409 4.010 1.00 33.53 H new ATOM 0 HB3 PHE A 35 2.284 4.844 4.267 1.00 33.53 H new ATOM 0 HD1 PHE A 35 0.264 4.317 2.521 1.00 61.34 H new ATOM 0 HD2 PHE A 35 3.469 7.039 1.851 1.00 12.35 H new ATOM 0 HE1 PHE A 35 0.017 4.020 0.100 1.00 44.24 H new ATOM 0 HE2 PHE A 35 3.198 6.762 -0.566 1.00 55.53 H new ATOM 0 HZ PHE A 35 1.475 5.248 -1.450 1.00 21.21 H new ATOM 554 N ASP A 36 1.464 8.811 4.336 1.00 62.45 N ATOM 555 CA ASP A 36 1.166 10.122 3.838 1.00 53.31 C ATOM 556 C ASP A 36 1.832 10.347 2.531 1.00 61.24 C ATOM 557 O ASP A 36 2.962 10.838 2.467 1.00 61.02 O ATOM 558 CB ASP A 36 1.464 11.238 4.840 1.00 4.23 C ATOM 559 CG ASP A 36 0.247 11.628 5.644 1.00 32.34 C ATOM 560 OD1 ASP A 36 -0.169 10.875 6.545 1.00 3.25 O ATOM 561 OD2 ASP A 36 -0.339 12.694 5.374 1.00 22.01 O ATOM 0 H ASP A 36 2.348 8.730 4.838 1.00 62.45 H new ATOM 0 HA ASP A 36 0.088 10.164 3.684 1.00 53.31 H new ATOM 0 HB2 ASP A 36 2.255 10.914 5.517 1.00 4.23 H new ATOM 0 HB3 ASP A 36 1.839 12.111 4.306 1.00 4.23 H new ATOM 566 N TYR A 37 1.166 9.953 1.504 1.00 5.33 N ATOM 567 CA TYR A 37 1.631 10.074 0.159 1.00 20.14 C ATOM 568 C TYR A 37 1.378 11.512 -0.233 1.00 12.52 C ATOM 569 O TYR A 37 0.283 12.025 -0.061 1.00 62.43 O ATOM 570 CB TYR A 37 0.796 9.109 -0.673 1.00 20.34 C ATOM 571 CG TYR A 37 1.103 9.046 -2.160 1.00 70.25 C ATOM 572 CD1 TYR A 37 2.342 8.609 -2.626 1.00 34.04 C ATOM 573 CD2 TYR A 37 0.136 9.376 -3.096 1.00 11.33 C ATOM 574 CE1 TYR A 37 2.599 8.509 -3.980 1.00 15.24 C ATOM 575 CE2 TYR A 37 0.389 9.285 -4.445 1.00 61.34 C ATOM 576 CZ TYR A 37 1.618 8.851 -4.885 1.00 31.33 C ATOM 577 OH TYR A 37 1.861 8.738 -6.245 1.00 25.52 O ATOM 0 H TYR A 37 0.245 9.520 1.576 1.00 5.33 H new ATOM 0 HA TYR A 37 2.686 9.838 0.021 1.00 20.14 H new ATOM 0 HB2 TYR A 37 0.918 8.109 -0.258 1.00 20.34 H new ATOM 0 HB3 TYR A 37 -0.254 9.378 -0.554 1.00 20.34 H new ATOM 0 HD1 TYR A 37 3.113 8.344 -1.918 1.00 34.04 H new ATOM 0 HD2 TYR A 37 -0.834 9.711 -2.760 1.00 11.33 H new ATOM 0 HE1 TYR A 37 3.562 8.165 -4.327 1.00 15.24 H new ATOM 0 HE2 TYR A 37 -0.376 9.554 -5.158 1.00 61.34 H new ATOM 0 HH TYR A 37 1.065 9.018 -6.744 1.00 25.52 H new ATOM 587 N THR A 38 2.370 12.163 -0.770 1.00 43.43 N ATOM 588 CA THR A 38 2.309 13.587 -0.937 1.00 23.42 C ATOM 589 C THR A 38 1.917 14.002 -2.357 1.00 44.21 C ATOM 590 O THR A 38 2.255 15.086 -2.855 1.00 51.04 O ATOM 591 CB THR A 38 3.676 14.173 -0.548 1.00 45.05 C ATOM 592 OG1 THR A 38 4.717 13.415 -1.220 1.00 44.50 O ATOM 593 CG2 THR A 38 3.891 14.075 0.953 1.00 72.03 C ATOM 0 H THR A 38 3.232 11.730 -1.100 1.00 43.43 H new ATOM 0 HA THR A 38 1.526 13.981 -0.290 1.00 23.42 H new ATOM 0 HB THR A 38 3.710 15.222 -0.843 1.00 45.05 H new ATOM 0 HG1 THR A 38 4.947 12.628 -0.683 1.00 44.50 H new ATOM 0 HG21 THR A 38 4.864 14.495 1.209 1.00 72.03 H new ATOM 0 HG22 THR A 38 3.108 14.631 1.470 1.00 72.03 H new ATOM 0 HG23 THR A 38 3.855 13.029 1.258 1.00 72.03 H new ATOM 601 N GLY A 39 1.181 13.105 -2.971 1.00 12.42 N ATOM 602 CA GLY A 39 0.676 13.316 -4.312 1.00 63.13 C ATOM 603 C GLY A 39 1.659 13.240 -5.463 1.00 62.43 C ATOM 604 O GLY A 39 1.232 13.002 -6.590 1.00 13.50 O ATOM 0 H GLY A 39 0.915 12.211 -2.559 1.00 12.42 H new ATOM 0 HA2 GLY A 39 -0.108 12.580 -4.493 1.00 63.13 H new ATOM 0 HA3 GLY A 39 0.204 14.298 -4.340 1.00 63.13 H new ATOM 608 N GLN A 40 2.945 13.428 -5.257 1.00 3.40 N ATOM 609 CA GLN A 40 3.832 13.390 -6.381 1.00 5.21 C ATOM 610 C GLN A 40 5.068 12.612 -6.020 1.00 22.12 C ATOM 611 O GLN A 40 5.554 12.761 -4.885 1.00 54.05 O ATOM 612 CB GLN A 40 4.192 14.808 -6.826 1.00 34.23 C ATOM 613 CG GLN A 40 5.068 14.851 -8.060 1.00 72.25 C ATOM 614 CD GLN A 40 5.415 16.249 -8.497 1.00 12.50 C ATOM 615 OE1 GLN A 40 4.636 17.194 -8.315 1.00 34.00 O ATOM 616 NE2 GLN A 40 6.585 16.402 -9.042 1.00 22.31 N ATOM 0 H GLN A 40 3.381 13.602 -4.352 1.00 3.40 H new ATOM 0 HA GLN A 40 3.335 12.894 -7.214 1.00 5.21 H new ATOM 0 HB2 GLN A 40 3.274 15.362 -7.022 1.00 34.23 H new ATOM 0 HB3 GLN A 40 4.704 15.317 -6.009 1.00 34.23 H new ATOM 0 HG2 GLN A 40 5.988 14.301 -7.863 1.00 72.25 H new ATOM 0 HG3 GLN A 40 4.559 14.339 -8.876 1.00 72.25 H new ATOM 0 HE21 GLN A 40 7.196 15.596 -9.173 1.00 22.31 H new ATOM 0 HE22 GLN A 40 6.892 17.328 -9.338 1.00 22.31 H new ATOM 625 N GLY A 41 5.577 11.777 -6.885 1.00 35.01 N ATOM 626 CA GLY A 41 6.904 11.311 -6.622 1.00 54.33 C ATOM 627 C GLY A 41 7.013 10.136 -5.712 1.00 53.32 C ATOM 628 O GLY A 41 7.919 10.114 -4.896 1.00 73.22 O ATOM 0 H GLY A 41 5.124 11.424 -7.728 1.00 35.01 H new ATOM 0 HA2 GLY A 41 7.373 11.055 -7.572 1.00 54.33 H new ATOM 0 HA3 GLY A 41 7.478 12.132 -6.194 1.00 54.33 H new ATOM 632 N GLY A 42 6.158 9.162 -5.805 1.00 42.00 N ATOM 633 CA GLY A 42 6.121 8.120 -4.822 1.00 54.55 C ATOM 634 C GLY A 42 6.647 6.802 -5.293 1.00 52.22 C ATOM 635 O GLY A 42 7.433 6.684 -6.243 1.00 2.20 O ATOM 0 H GLY A 42 5.473 9.067 -6.555 1.00 42.00 H new ATOM 0 HA2 GLY A 42 6.698 8.437 -3.953 1.00 54.55 H new ATOM 0 HA3 GLY A 42 5.091 7.988 -4.490 1.00 54.55 H new ATOM 639 N ASN A 43 6.115 5.825 -4.644 1.00 74.22 N ATOM 640 CA ASN A 43 6.447 4.434 -4.772 1.00 44.11 C ATOM 641 C ASN A 43 5.232 3.792 -5.356 1.00 54.15 C ATOM 642 O ASN A 43 4.137 4.344 -5.330 1.00 51.23 O ATOM 643 CB ASN A 43 6.681 3.849 -3.363 1.00 50.15 C ATOM 644 CG ASN A 43 5.451 3.955 -2.434 1.00 50.54 C ATOM 645 OD1 ASN A 43 4.666 4.885 -2.511 1.00 42.13 O ATOM 646 ND2 ASN A 43 5.307 3.023 -1.542 1.00 2.11 N ATOM 0 H ASN A 43 5.379 5.982 -3.955 1.00 74.22 H new ATOM 0 HA ASN A 43 7.337 4.275 -5.381 1.00 44.11 H new ATOM 0 HB2 ASN A 43 6.965 2.801 -3.457 1.00 50.15 H new ATOM 0 HB3 ASN A 43 7.521 4.366 -2.899 1.00 50.15 H new ATOM 0 HD21 ASN A 43 4.525 3.060 -0.888 1.00 2.11 H new ATOM 0 HD22 ASN A 43 5.976 2.254 -1.495 1.00 2.11 H new ATOM 653 N GLU A 44 5.459 2.663 -5.991 1.00 43.44 N ATOM 654 CA GLU A 44 4.438 1.907 -6.679 1.00 23.00 C ATOM 655 C GLU A 44 3.501 1.190 -5.720 1.00 1.05 C ATOM 656 O GLU A 44 2.370 0.852 -6.091 1.00 74.34 O ATOM 657 CB GLU A 44 5.103 0.913 -7.610 1.00 12.12 C ATOM 658 CG GLU A 44 6.005 1.582 -8.625 1.00 3.31 C ATOM 659 CD GLU A 44 5.261 2.589 -9.467 1.00 23.33 C ATOM 660 OE1 GLU A 44 4.651 2.192 -10.471 1.00 25.44 O ATOM 661 OE2 GLU A 44 5.269 3.791 -9.135 1.00 65.53 O ATOM 0 H GLU A 44 6.383 2.235 -6.044 1.00 43.44 H new ATOM 0 HA GLU A 44 3.826 2.606 -7.249 1.00 23.00 H new ATOM 0 HB2 GLU A 44 5.686 0.204 -7.022 1.00 12.12 H new ATOM 0 HB3 GLU A 44 4.336 0.340 -8.132 1.00 12.12 H new ATOM 0 HG2 GLU A 44 6.827 2.078 -8.108 1.00 3.31 H new ATOM 0 HG3 GLU A 44 6.447 0.824 -9.272 1.00 3.31 H new ATOM 668 N ASN A 45 3.979 0.916 -4.505 1.00 13.22 N ATOM 669 CA ASN A 45 3.178 0.315 -3.428 1.00 75.01 C ATOM 670 C ASN A 45 2.326 1.444 -2.887 1.00 10.32 C ATOM 671 O ASN A 45 2.635 2.106 -1.898 1.00 3.32 O ATOM 672 CB ASN A 45 4.118 -0.299 -2.369 1.00 74.11 C ATOM 673 CG ASN A 45 3.444 -0.973 -1.175 1.00 32.31 C ATOM 674 OD1 ASN A 45 2.290 -1.398 -1.225 1.00 63.45 O ATOM 675 ND2 ASN A 45 4.207 -1.152 -0.114 1.00 30.25 N ATOM 0 H ASN A 45 4.944 1.106 -4.234 1.00 13.22 H new ATOM 0 HA ASN A 45 2.540 -0.502 -3.764 1.00 75.01 H new ATOM 0 HB2 ASN A 45 4.755 -1.033 -2.862 1.00 74.11 H new ATOM 0 HB3 ASN A 45 4.771 0.489 -1.993 1.00 74.11 H new ATOM 0 HD21 ASN A 45 3.844 -1.655 0.696 1.00 30.25 H new ATOM 0 HD22 ASN A 45 5.160 -0.787 -0.103 1.00 30.25 H new ATOM 682 N ASN A 46 1.261 1.629 -3.600 1.00 51.13 N ATOM 683 CA ASN A 46 0.343 2.706 -3.373 1.00 44.21 C ATOM 684 C ASN A 46 -1.070 2.238 -3.634 1.00 1.14 C ATOM 685 O ASN A 46 -1.377 1.819 -4.758 1.00 21.11 O ATOM 686 CB ASN A 46 0.716 3.873 -4.310 1.00 14.22 C ATOM 687 CG ASN A 46 -0.204 5.066 -4.205 1.00 63.14 C ATOM 688 OD1 ASN A 46 -0.787 5.327 -3.170 1.00 55.14 O ATOM 689 ND2 ASN A 46 -0.332 5.804 -5.282 1.00 62.41 N ATOM 0 H ASN A 46 0.997 1.022 -4.376 1.00 51.13 H new ATOM 0 HA ASN A 46 0.401 3.042 -2.338 1.00 44.21 H new ATOM 0 HB2 ASN A 46 1.734 4.192 -4.088 1.00 14.22 H new ATOM 0 HB3 ASN A 46 0.712 3.514 -5.339 1.00 14.22 H new ATOM 0 HD21 ASN A 46 -0.936 6.626 -5.268 1.00 62.41 H new ATOM 0 HD22 ASN A 46 0.172 5.556 -6.133 1.00 62.41 H new ATOM 696 N PHE A 47 -1.910 2.259 -2.638 1.00 11.10 N ATOM 697 CA PHE A 47 -3.294 1.885 -2.809 1.00 72.22 C ATOM 698 C PHE A 47 -4.164 3.008 -2.286 1.00 70.23 C ATOM 699 O PHE A 47 -3.774 3.724 -1.369 1.00 52.43 O ATOM 700 CB PHE A 47 -3.583 0.564 -2.067 1.00 25.54 C ATOM 701 CG PHE A 47 -2.667 -0.547 -2.507 1.00 40.55 C ATOM 702 CD1 PHE A 47 -2.804 -1.118 -3.757 1.00 62.01 C ATOM 703 CD2 PHE A 47 -1.638 -0.983 -1.687 1.00 32.52 C ATOM 704 CE1 PHE A 47 -1.944 -2.104 -4.177 1.00 2.52 C ATOM 705 CE2 PHE A 47 -0.771 -1.967 -2.106 1.00 21.03 C ATOM 706 CZ PHE A 47 -0.923 -2.527 -3.350 1.00 0.33 C ATOM 0 H PHE A 47 -1.661 2.534 -1.688 1.00 11.10 H new ATOM 0 HA PHE A 47 -3.513 1.724 -3.864 1.00 72.22 H new ATOM 0 HB2 PHE A 47 -3.473 0.720 -0.994 1.00 25.54 H new ATOM 0 HB3 PHE A 47 -4.618 0.270 -2.242 1.00 25.54 H new ATOM 0 HD1 PHE A 47 -3.596 -0.786 -4.412 1.00 62.01 H new ATOM 0 HD2 PHE A 47 -1.515 -0.545 -0.707 1.00 32.52 H new ATOM 0 HE1 PHE A 47 -2.067 -2.548 -5.154 1.00 2.52 H new ATOM 0 HE2 PHE A 47 0.027 -2.298 -1.457 1.00 21.03 H new ATOM 0 HZ PHE A 47 -0.244 -3.298 -3.682 1.00 0.33 H new ATOM 716 N ARG A 48 -5.301 3.192 -2.887 1.00 52.33 N ATOM 717 CA ARG A 48 -6.239 4.223 -2.477 1.00 53.12 C ATOM 718 C ARG A 48 -7.343 3.615 -1.609 1.00 43.43 C ATOM 719 O ARG A 48 -8.105 4.322 -0.942 1.00 63.32 O ATOM 720 CB ARG A 48 -6.909 4.852 -3.718 1.00 72.23 C ATOM 721 CG ARG A 48 -7.833 6.045 -3.406 1.00 25.44 C ATOM 722 CD ARG A 48 -7.077 7.370 -3.323 1.00 12.11 C ATOM 723 NE ARG A 48 -6.630 7.772 -4.659 1.00 73.22 N ATOM 724 CZ ARG A 48 -6.655 9.014 -5.149 1.00 32.33 C ATOM 725 NH1 ARG A 48 -7.013 10.042 -4.387 1.00 31.05 N ATOM 726 NH2 ARG A 48 -6.293 9.217 -6.409 1.00 43.00 N ATOM 0 H ARG A 48 -5.616 2.634 -3.681 1.00 52.33 H new ATOM 0 HA ARG A 48 -5.688 4.979 -1.917 1.00 53.12 H new ATOM 0 HB2 ARG A 48 -6.132 5.181 -4.408 1.00 72.23 H new ATOM 0 HB3 ARG A 48 -7.488 4.084 -4.232 1.00 72.23 H new ATOM 0 HG2 ARG A 48 -8.600 6.117 -4.177 1.00 25.44 H new ATOM 0 HG3 ARG A 48 -8.346 5.864 -2.462 1.00 25.44 H new ATOM 0 HD2 ARG A 48 -7.721 8.140 -2.898 1.00 12.11 H new ATOM 0 HD3 ARG A 48 -6.219 7.269 -2.658 1.00 12.11 H new ATOM 0 HE ARG A 48 -6.268 7.039 -5.269 1.00 73.22 H new ATOM 0 HH11 ARG A 48 -7.274 9.888 -3.413 1.00 31.05 H new ATOM 0 HH12 ARG A 48 -7.027 10.985 -4.776 1.00 31.05 H new ATOM 0 HH21 ARG A 48 -6.001 8.430 -6.989 1.00 43.00 H new ATOM 0 HH22 ARG A 48 -6.307 10.160 -6.798 1.00 43.00 H new ATOM 740 N ARG A 49 -7.388 2.297 -1.576 1.00 32.23 N ATOM 741 CA ARG A 49 -8.476 1.639 -0.897 1.00 60.54 C ATOM 742 C ARG A 49 -7.935 0.387 -0.191 1.00 40.40 C ATOM 743 O ARG A 49 -6.985 -0.253 -0.666 1.00 62.15 O ATOM 744 CB ARG A 49 -9.513 1.275 -1.958 1.00 24.32 C ATOM 745 CG ARG A 49 -10.812 0.695 -1.448 1.00 33.11 C ATOM 746 CD ARG A 49 -11.697 0.255 -2.605 1.00 33.43 C ATOM 747 NE ARG A 49 -12.014 1.347 -3.553 1.00 30.22 N ATOM 748 CZ ARG A 49 -11.802 1.267 -4.882 1.00 14.13 C ATOM 749 NH1 ARG A 49 -10.955 0.369 -5.373 1.00 23.21 N ATOM 750 NH2 ARG A 49 -12.349 2.151 -5.703 1.00 31.51 N ATOM 0 H ARG A 49 -6.699 1.677 -2.002 1.00 32.23 H new ATOM 0 HA ARG A 49 -8.934 2.278 -0.142 1.00 60.54 H new ATOM 0 HB2 ARG A 49 -9.741 2.170 -2.536 1.00 24.32 H new ATOM 0 HB3 ARG A 49 -9.064 0.558 -2.645 1.00 24.32 H new ATOM 0 HG2 ARG A 49 -10.606 -0.155 -0.798 1.00 33.11 H new ATOM 0 HG3 ARG A 49 -11.335 1.437 -0.845 1.00 33.11 H new ATOM 0 HD2 ARG A 49 -11.202 -0.552 -3.145 1.00 33.43 H new ATOM 0 HD3 ARG A 49 -12.627 -0.152 -2.207 1.00 33.43 H new ATOM 0 HE ARG A 49 -12.415 2.208 -3.180 1.00 30.22 H new ATOM 0 HH11 ARG A 49 -10.462 -0.264 -4.744 1.00 23.21 H new ATOM 0 HH12 ARG A 49 -10.798 0.313 -6.379 1.00 23.21 H new ATOM 0 HH21 ARG A 49 -12.935 2.898 -5.331 1.00 31.51 H new ATOM 0 HH22 ARG A 49 -12.184 2.084 -6.707 1.00 31.51 H new ATOM 764 N THR A 50 -8.547 0.062 0.939 1.00 64.52 N ATOM 765 CA THR A 50 -8.108 -1.004 1.825 1.00 1.41 C ATOM 766 C THR A 50 -8.381 -2.413 1.242 1.00 12.21 C ATOM 767 O THR A 50 -7.625 -3.332 1.478 1.00 43.43 O ATOM 768 CB THR A 50 -8.787 -0.847 3.210 1.00 70.23 C ATOM 769 OG1 THR A 50 -8.644 0.520 3.652 1.00 4.01 O ATOM 770 CG2 THR A 50 -8.144 -1.760 4.246 1.00 70.01 C ATOM 0 H THR A 50 -9.382 0.544 1.272 1.00 64.52 H new ATOM 0 HA THR A 50 -7.027 -0.915 1.934 1.00 1.41 H new ATOM 0 HB THR A 50 -9.838 -1.117 3.108 1.00 70.23 H new ATOM 0 HG1 THR A 50 -9.073 0.628 4.527 1.00 4.01 H new ATOM 0 HG21 THR A 50 -8.642 -1.627 5.207 1.00 70.01 H new ATOM 0 HG22 THR A 50 -8.242 -2.798 3.927 1.00 70.01 H new ATOM 0 HG23 THR A 50 -7.088 -1.509 4.347 1.00 70.01 H new ATOM 778 N TYR A 51 -9.462 -2.570 0.505 1.00 52.52 N ATOM 779 CA TYR A 51 -9.757 -3.848 -0.159 1.00 64.30 C ATOM 780 C TYR A 51 -8.680 -4.132 -1.210 1.00 74.40 C ATOM 781 O TYR A 51 -8.225 -5.235 -1.369 1.00 2.54 O ATOM 782 CB TYR A 51 -11.144 -3.774 -0.821 1.00 31.55 C ATOM 783 CG TYR A 51 -11.526 -4.988 -1.624 1.00 4.50 C ATOM 784 CD1 TYR A 51 -11.797 -6.191 -1.006 1.00 43.41 C ATOM 785 CD2 TYR A 51 -11.624 -4.926 -3.008 1.00 22.22 C ATOM 786 CE1 TYR A 51 -12.152 -7.300 -1.734 1.00 32.14 C ATOM 787 CE2 TYR A 51 -11.981 -6.032 -3.742 1.00 15.42 C ATOM 788 CZ TYR A 51 -12.243 -7.219 -3.097 1.00 62.42 C ATOM 789 OH TYR A 51 -12.599 -8.330 -3.821 1.00 10.33 O ATOM 0 H TYR A 51 -10.155 -1.839 0.344 1.00 52.52 H new ATOM 0 HA TYR A 51 -9.760 -4.655 0.574 1.00 64.30 H new ATOM 0 HB2 TYR A 51 -11.894 -3.619 -0.045 1.00 31.55 H new ATOM 0 HB3 TYR A 51 -11.174 -2.901 -1.473 1.00 31.55 H new ATOM 0 HD1 TYR A 51 -11.729 -6.262 0.070 1.00 43.41 H new ATOM 0 HD2 TYR A 51 -11.417 -3.995 -3.515 1.00 22.22 H new ATOM 0 HE1 TYR A 51 -12.359 -8.234 -1.232 1.00 32.14 H new ATOM 0 HE2 TYR A 51 -12.055 -5.970 -4.818 1.00 15.42 H new ATOM 0 HH TYR A 51 -12.619 -8.106 -4.775 1.00 10.33 H new ATOM 799 N ASP A 52 -8.359 -3.080 -1.891 1.00 0.24 N ATOM 800 CA ASP A 52 -7.313 -3.210 -2.935 1.00 32.12 C ATOM 801 C ASP A 52 -5.997 -3.720 -2.372 1.00 24.23 C ATOM 802 O ASP A 52 -5.428 -4.671 -2.912 1.00 63.13 O ATOM 803 CB ASP A 52 -7.090 -1.919 -3.688 1.00 64.12 C ATOM 804 CG ASP A 52 -8.234 -1.595 -4.560 1.00 74.44 C ATOM 805 OD1 ASP A 52 -9.210 -1.048 -4.069 1.00 5.44 O ATOM 806 OD2 ASP A 52 -8.174 -1.900 -5.765 1.00 53.33 O ATOM 0 H ASP A 52 -8.764 -2.151 -1.777 1.00 0.24 H new ATOM 0 HA ASP A 52 -7.690 -3.951 -3.639 1.00 32.12 H new ATOM 0 HB2 ASP A 52 -6.930 -1.107 -2.979 1.00 64.12 H new ATOM 0 HB3 ASP A 52 -6.185 -2.000 -4.290 1.00 64.12 H new ATOM 811 N CYS A 53 -5.556 -3.135 -1.282 1.00 53.22 N ATOM 812 CA CYS A 53 -4.316 -3.624 -0.685 1.00 42.44 C ATOM 813 C CYS A 53 -4.474 -5.095 -0.189 1.00 3.23 C ATOM 814 O CYS A 53 -3.633 -5.959 -0.416 1.00 40.11 O ATOM 815 CB CYS A 53 -3.867 -2.713 0.488 1.00 24.13 C ATOM 816 SG CYS A 53 -4.766 -2.904 2.037 1.00 33.31 S ATOM 0 H CYS A 53 -6.006 -2.355 -0.802 1.00 53.22 H new ATOM 0 HA CYS A 53 -3.548 -3.600 -1.458 1.00 42.44 H new ATOM 0 HB2 CYS A 53 -2.810 -2.899 0.681 1.00 24.13 H new ATOM 0 HB3 CYS A 53 -3.954 -1.675 0.168 1.00 24.13 H new ATOM 821 N GLN A 54 -5.609 -5.308 0.495 1.00 20.51 N ATOM 822 CA GLN A 54 -6.009 -6.595 1.079 1.00 42.15 C ATOM 823 C GLN A 54 -6.130 -7.725 0.039 1.00 23.21 C ATOM 824 O GLN A 54 -5.623 -8.833 0.223 1.00 21.11 O ATOM 825 CB GLN A 54 -7.278 -6.452 1.925 1.00 61.32 C ATOM 826 CG GLN A 54 -7.729 -7.739 2.588 1.00 71.54 C ATOM 827 CD GLN A 54 -8.873 -7.561 3.571 1.00 3.33 C ATOM 828 OE1 GLN A 54 -8.980 -8.308 4.533 1.00 32.34 O ATOM 829 NE2 GLN A 54 -9.724 -6.585 3.355 1.00 41.40 N ATOM 0 H GLN A 54 -6.292 -4.568 0.661 1.00 20.51 H new ATOM 0 HA GLN A 54 -5.199 -6.896 1.743 1.00 42.15 H new ATOM 0 HB2 GLN A 54 -7.105 -5.700 2.695 1.00 61.32 H new ATOM 0 HB3 GLN A 54 -8.084 -6.080 1.292 1.00 61.32 H new ATOM 0 HG2 GLN A 54 -8.034 -8.446 1.816 1.00 71.54 H new ATOM 0 HG3 GLN A 54 -6.881 -8.183 3.110 1.00 71.54 H new ATOM 0 HE21 GLN A 54 -9.609 -5.978 2.543 1.00 41.40 H new ATOM 0 HE22 GLN A 54 -10.501 -6.434 3.999 1.00 41.40 H new ATOM 838 N ARG A 55 -6.791 -7.432 -1.028 1.00 1.32 N ATOM 839 CA ARG A 55 -6.952 -8.347 -2.126 1.00 3.22 C ATOM 840 C ARG A 55 -5.572 -8.589 -2.717 1.00 3.03 C ATOM 841 O ARG A 55 -5.241 -9.763 -2.940 1.00 40.11 O ATOM 842 CB ARG A 55 -7.897 -7.733 -3.157 1.00 11.10 C ATOM 843 CG ARG A 55 -8.134 -8.551 -4.402 1.00 62.30 C ATOM 844 CD ARG A 55 -9.027 -7.788 -5.359 1.00 34.41 C ATOM 845 NE ARG A 55 -9.264 -8.521 -6.608 1.00 61.24 N ATOM 846 CZ ARG A 55 -9.652 -7.964 -7.761 1.00 54.41 C ATOM 847 NH1 ARG A 55 -9.710 -6.645 -7.878 1.00 54.31 N ATOM 848 NH2 ARG A 55 -9.945 -8.731 -8.810 1.00 62.04 N ATOM 0 H ARG A 55 -7.248 -6.532 -1.173 1.00 1.32 H new ATOM 0 HA ARG A 55 -7.384 -9.294 -1.802 1.00 3.22 H new ATOM 0 HB2 ARG A 55 -8.858 -7.550 -2.677 1.00 11.10 H new ATOM 0 HB3 ARG A 55 -7.499 -6.762 -3.453 1.00 11.10 H new ATOM 0 HG2 ARG A 55 -7.183 -8.781 -4.883 1.00 62.30 H new ATOM 0 HG3 ARG A 55 -8.597 -9.503 -4.140 1.00 62.30 H new ATOM 0 HD2 ARG A 55 -9.982 -7.582 -4.875 1.00 34.41 H new ATOM 0 HD3 ARG A 55 -8.571 -6.825 -5.587 1.00 34.41 H new ATOM 0 HE ARG A 55 -9.122 -9.531 -6.596 1.00 61.24 H new ATOM 0 HH11 ARG A 55 -9.458 -6.051 -7.088 1.00 54.31 H new ATOM 0 HH12 ARG A 55 -10.006 -6.224 -8.758 1.00 54.31 H new ATOM 0 HH21 ARG A 55 -9.874 -9.746 -8.736 1.00 62.04 H new ATOM 0 HH22 ARG A 55 -10.241 -8.303 -9.688 1.00 62.04 H new ATOM 862 N THR A 56 -4.736 -7.601 -2.947 1.00 51.21 N ATOM 863 CA THR A 56 -3.495 -7.903 -3.579 1.00 61.44 C ATOM 864 C THR A 56 -2.421 -8.515 -2.642 1.00 60.34 C ATOM 865 O THR A 56 -1.867 -9.566 -2.980 1.00 2.21 O ATOM 866 CB THR A 56 -2.927 -6.697 -4.415 1.00 73.32 C ATOM 867 OG1 THR A 56 -1.756 -7.086 -5.156 1.00 20.51 O ATOM 868 CG2 THR A 56 -2.559 -5.529 -3.533 1.00 24.44 C ATOM 0 H THR A 56 -4.893 -6.621 -2.712 1.00 51.21 H new ATOM 0 HA THR A 56 -3.744 -8.698 -4.282 1.00 61.44 H new ATOM 0 HB THR A 56 -3.721 -6.398 -5.100 1.00 73.32 H new ATOM 0 HG1 THR A 56 -1.423 -6.320 -5.668 1.00 20.51 H new ATOM 0 HG21 THR A 56 -2.171 -4.717 -4.148 1.00 24.44 H new ATOM 0 HG22 THR A 56 -3.443 -5.186 -2.995 1.00 24.44 H new ATOM 0 HG23 THR A 56 -1.797 -5.839 -2.818 1.00 24.44 H new ATOM 876 N CYS A 57 -2.138 -7.966 -1.452 1.00 62.40 N ATOM 877 CA CYS A 57 -1.033 -8.333 -0.579 1.00 64.34 C ATOM 878 C CYS A 57 -1.395 -9.273 0.553 1.00 3.11 C ATOM 879 O CYS A 57 -0.540 -9.872 1.203 1.00 41.42 O ATOM 880 CB CYS A 57 -0.365 -7.091 -0.031 1.00 43.14 C ATOM 881 SG CYS A 57 0.325 -6.017 -1.323 1.00 4.04 S ATOM 0 H CYS A 57 -2.708 -7.216 -1.060 1.00 62.40 H new ATOM 0 HA CYS A 57 -0.343 -8.894 -1.210 1.00 64.34 H new ATOM 0 HB2 CYS A 57 -1.090 -6.525 0.554 1.00 43.14 H new ATOM 0 HB3 CYS A 57 0.433 -7.387 0.650 1.00 43.14 H new ATOM 886 N LEU A 58 -2.713 -9.411 0.749 1.00 40.21 N ATOM 887 CA LEU A 58 -3.121 -9.891 2.090 1.00 60.02 C ATOM 888 C LEU A 58 -3.679 -11.289 1.943 1.00 54.14 C ATOM 889 O LEU A 58 -3.499 -12.151 2.799 1.00 45.30 O ATOM 890 CB LEU A 58 -4.104 -8.875 2.766 1.00 54.11 C ATOM 891 CG LEU A 58 -4.583 -9.087 4.230 1.00 32.25 C ATOM 892 CD1 LEU A 58 -5.525 -10.274 4.390 1.00 31.33 C ATOM 893 CD2 LEU A 58 -3.398 -9.196 5.176 1.00 4.31 C ATOM 0 H LEU A 58 -3.456 -9.221 0.076 1.00 40.21 H new ATOM 0 HA LEU A 58 -2.268 -9.948 2.766 1.00 60.02 H new ATOM 0 HB2 LEU A 58 -3.631 -7.894 2.722 1.00 54.11 H new ATOM 0 HB3 LEU A 58 -4.996 -8.827 2.141 1.00 54.11 H new ATOM 0 HG LEU A 58 -5.164 -8.203 4.495 1.00 32.25 H new ATOM 0 HD11 LEU A 58 -5.821 -10.365 5.435 1.00 31.33 H new ATOM 0 HD12 LEU A 58 -6.411 -10.121 3.774 1.00 31.33 H new ATOM 0 HD13 LEU A 58 -5.018 -11.186 4.076 1.00 31.33 H new ATOM 0 HD21 LEU A 58 -3.758 -9.344 6.194 1.00 4.31 H new ATOM 0 HD22 LEU A 58 -2.776 -10.042 4.884 1.00 4.31 H new ATOM 0 HD23 LEU A 58 -2.809 -8.280 5.129 1.00 4.31 H new ATOM 905 N TYR A 59 -4.280 -11.521 0.791 1.00 2.12 N ATOM 906 CA TYR A 59 -4.747 -12.827 0.429 1.00 22.24 C ATOM 907 C TYR A 59 -3.756 -13.486 -0.489 1.00 71.45 C ATOM 908 O TYR A 59 -3.793 -13.286 -1.718 1.00 74.41 O ATOM 909 CB TYR A 59 -6.131 -12.787 -0.230 1.00 20.10 C ATOM 910 CG TYR A 59 -7.235 -12.301 0.672 1.00 13.12 C ATOM 911 CD1 TYR A 59 -7.532 -12.971 1.855 1.00 31.31 C ATOM 912 CD2 TYR A 59 -7.983 -11.178 0.346 1.00 20.01 C ATOM 913 CE1 TYR A 59 -8.541 -12.535 2.686 1.00 20.11 C ATOM 914 CE2 TYR A 59 -8.997 -10.736 1.173 1.00 25.55 C ATOM 915 CZ TYR A 59 -9.271 -11.421 2.343 1.00 35.11 C ATOM 916 OH TYR A 59 -10.280 -10.989 3.166 1.00 42.20 O ATOM 0 H TYR A 59 -4.453 -10.804 0.087 1.00 2.12 H new ATOM 0 HA TYR A 59 -4.843 -13.408 1.346 1.00 22.24 H new ATOM 0 HB2 TYR A 59 -6.084 -12.141 -1.107 1.00 20.10 H new ATOM 0 HB3 TYR A 59 -6.381 -13.787 -0.584 1.00 20.10 H new ATOM 0 HD1 TYR A 59 -6.962 -13.847 2.126 1.00 31.31 H new ATOM 0 HD2 TYR A 59 -7.769 -10.642 -0.567 1.00 20.01 H new ATOM 0 HE1 TYR A 59 -8.757 -13.065 3.602 1.00 20.11 H new ATOM 0 HE2 TYR A 59 -9.572 -9.861 0.908 1.00 25.55 H new ATOM 0 HH TYR A 59 -10.001 -10.168 3.623 1.00 42.20 H new ATOM 926 N THR A 60 -2.825 -14.179 0.085 1.00 2.51 N ATOM 927 CA THR A 60 -1.814 -14.796 -0.674 1.00 23.25 C ATOM 928 C THR A 60 -1.994 -16.306 -0.537 1.00 51.43 C ATOM 929 O THR A 60 -1.556 -16.916 0.444 1.00 23.23 O ATOM 930 CB THR A 60 -0.374 -14.272 -0.290 1.00 32.23 C ATOM 931 OG1 THR A 60 0.659 -14.942 -1.033 1.00 73.24 O ATOM 932 CG2 THR A 60 -0.092 -14.357 1.216 1.00 21.33 C ATOM 933 OXT THR A 60 -2.676 -16.886 -1.396 1.00 0.00 O ATOM 0 H THR A 60 -2.754 -14.326 1.092 1.00 2.51 H new ATOM 0 HA THR A 60 -1.905 -14.532 -1.728 1.00 23.25 H new ATOM 0 HB THR A 60 -0.362 -13.217 -0.564 1.00 32.23 H new ATOM 0 HG1 THR A 60 0.280 -15.315 -1.856 1.00 73.24 H new ATOM 0 HG21 THR A 60 0.912 -13.984 1.420 1.00 21.33 H new ATOM 0 HG22 THR A 60 -0.821 -13.754 1.757 1.00 21.33 H new ATOM 0 HG23 THR A 60 -0.166 -15.394 1.542 1.00 21.33 H new TER 941 THR A 60