USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 494 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 19 ASN : amide:sc= -3.28! C(o=-5.4!,f=-6.5!) USER MOD Set 1.2: A 55 ASN :FLIP amide:sc= -2.16 F(o=-6.5!,f=-5.4) USER MOD Set 2.1: A 24 MET CE :methyl -149:sc= -3.23 (180deg=-6.12!) USER MOD Set 2.2: A 26 MET CE :methyl -172:sc= -0.718 (180deg=-0.942) USER MOD Set 3.1: A 1 LEU N :NH3+ -137:sc= -0.787 (180deg=-1.3) USER MOD Set 3.2: A 2 LYS NZ :NH3+ -148:sc= -0.696 (180deg=-2.52!) USER MOD Single : A 4 ASN : amide:sc= -0.26 X(o=-0.26,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00638) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -137:sc= -1.59 (180deg=-3.34!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0219 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0694 USER MOD Single : A 46 SER OG : rot 32:sc= 0.101 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 61:sc= -0.815! USER MOD Single : A 56 THR OG1 : rot 32:sc= -2.91! USER MOD Single : A 60 ASN : amide:sc= -4.98! C(o=-5!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 65.884 45.660 -25.564 1.00 1.26 N ATOM 2 CA LEU A 1 65.587 46.623 -26.664 1.00 0.65 C ATOM 3 C LEU A 1 64.079 46.790 -26.827 1.00 0.58 C ATOM 4 O LEU A 1 63.309 46.089 -26.211 1.00 0.77 O ATOM 5 CB LEU A 1 66.176 45.994 -27.925 1.00 1.19 C ATOM 6 CG LEU A 1 67.517 46.647 -28.240 1.00 1.07 C ATOM 7 CD1 LEU A 1 67.338 48.163 -28.333 1.00 1.38 C ATOM 8 CD2 LEU A 1 68.513 46.318 -27.127 1.00 1.53 C ATOM 0 H1 LEU A 1 66.664 46.027 -24.982 1.00 1.26 H new ATOM 0 H2 LEU A 1 65.038 45.538 -24.972 1.00 1.26 H new ATOM 0 H3 LEU A 1 66.157 44.742 -25.970 1.00 1.26 H new ATOM 0 HA LEU A 1 66.006 47.608 -26.461 1.00 0.65 H new ATOM 0 HB2 LEU A 1 66.306 44.921 -27.782 1.00 1.19 H new ATOM 0 HB3 LEU A 1 65.491 46.123 -28.763 1.00 1.19 H new ATOM 0 HG LEU A 1 67.893 46.269 -29.191 1.00 1.07 H new ATOM 0 HD11 LEU A 1 68.297 48.629 -28.558 1.00 1.38 H new ATOM 0 HD12 LEU A 1 66.626 48.397 -29.124 1.00 1.38 H new ATOM 0 HD13 LEU A 1 66.963 48.544 -27.383 1.00 1.38 H new ATOM 0 HD21 LEU A 1 69.473 46.783 -27.349 1.00 1.53 H new ATOM 0 HD22 LEU A 1 68.136 46.698 -26.177 1.00 1.53 H new ATOM 0 HD23 LEU A 1 68.640 45.238 -27.060 1.00 1.53 H new ATOM 22 N LYS A 2 63.663 47.705 -27.664 1.00 0.45 N ATOM 23 CA LYS A 2 62.201 47.918 -27.892 1.00 0.53 C ATOM 24 C LYS A 2 61.941 48.224 -29.373 1.00 0.43 C ATOM 25 O LYS A 2 62.112 49.337 -29.815 1.00 0.59 O ATOM 26 CB LYS A 2 61.821 49.134 -27.037 1.00 0.71 C ATOM 27 CG LYS A 2 61.867 48.768 -25.554 1.00 1.14 C ATOM 28 CD LYS A 2 63.137 49.351 -24.932 1.00 1.23 C ATOM 29 CE LYS A 2 63.837 48.282 -24.093 1.00 1.98 C ATOM 30 NZ LYS A 2 65.292 48.583 -24.226 1.00 2.63 N ATOM 0 H LYS A 2 64.276 48.317 -28.202 1.00 0.45 H new ATOM 0 HA LYS A 2 61.618 47.036 -27.627 1.00 0.53 H new ATOM 0 HB2 LYS A 2 62.506 49.958 -27.238 1.00 0.71 H new ATOM 0 HB3 LYS A 2 60.822 49.478 -27.304 1.00 0.71 H new ATOM 0 HG2 LYS A 2 60.986 49.157 -25.044 1.00 1.14 H new ATOM 0 HG3 LYS A 2 61.853 47.685 -25.434 1.00 1.14 H new ATOM 0 HD2 LYS A 2 63.806 49.708 -25.715 1.00 1.23 H new ATOM 0 HD3 LYS A 2 62.887 50.210 -24.309 1.00 1.23 H new ATOM 0 HE2 LYS A 2 63.518 48.325 -23.052 1.00 1.98 H new ATOM 0 HE3 LYS A 2 63.606 47.281 -24.456 1.00 1.98 H new ATOM 0 HZ1 LYS A 2 65.835 47.697 -24.182 1.00 2.63 H new ATOM 0 HZ2 LYS A 2 65.468 49.052 -25.138 1.00 2.63 H new ATOM 0 HZ3 LYS A 2 65.589 49.210 -23.452 1.00 2.63 H new ATOM 44 N CYS A 3 61.530 47.255 -30.145 1.00 0.40 N ATOM 45 CA CYS A 3 61.265 47.528 -31.592 1.00 0.40 C ATOM 46 C CYS A 3 59.774 47.820 -31.804 1.00 0.40 C ATOM 47 O CYS A 3 58.924 47.194 -31.204 1.00 0.44 O ATOM 48 CB CYS A 3 61.663 46.245 -32.331 1.00 0.54 C ATOM 49 SG CYS A 3 63.451 45.980 -32.184 1.00 0.68 S ATOM 0 H CYS A 3 61.367 46.294 -29.843 1.00 0.40 H new ATOM 0 HA CYS A 3 61.823 48.392 -31.954 1.00 0.40 H new ATOM 0 HB2 CYS A 3 61.125 45.393 -31.915 1.00 0.54 H new ATOM 0 HB3 CYS A 3 61.382 46.318 -33.382 1.00 0.54 H new ATOM 54 N ASN A 4 59.446 48.757 -32.655 1.00 0.43 N ATOM 55 CA ASN A 4 58.005 49.063 -32.896 1.00 0.49 C ATOM 56 C ASN A 4 57.266 47.776 -33.258 1.00 0.49 C ATOM 57 O ASN A 4 57.787 46.933 -33.963 1.00 0.55 O ATOM 58 CB ASN A 4 57.989 50.040 -34.074 1.00 0.60 C ATOM 59 CG ASN A 4 57.109 51.246 -33.731 1.00 0.99 C ATOM 60 OD1 ASN A 4 55.912 51.112 -33.564 1.00 1.93 O ATOM 61 ND2 ASN A 4 57.655 52.425 -33.617 1.00 1.09 N ATOM 0 H ASN A 4 60.108 49.320 -33.190 1.00 0.43 H new ATOM 0 HA ASN A 4 57.516 49.487 -32.019 1.00 0.49 H new ATOM 0 HB2 ASN A 4 59.003 50.370 -34.300 1.00 0.60 H new ATOM 0 HB3 ASN A 4 57.610 49.543 -34.967 1.00 0.60 H new ATOM 0 HD21 ASN A 4 57.078 53.234 -33.388 1.00 1.09 H new ATOM 0 HD22 ASN A 4 58.659 52.538 -33.757 1.00 1.09 H new ATOM 68 N LYS A 5 56.062 47.608 -32.792 1.00 0.52 N ATOM 69 CA LYS A 5 55.321 46.364 -33.131 1.00 0.60 C ATOM 70 C LYS A 5 54.519 46.574 -34.416 1.00 0.71 C ATOM 71 O LYS A 5 54.369 47.683 -34.891 1.00 1.48 O ATOM 72 CB LYS A 5 54.392 46.098 -31.948 1.00 0.68 C ATOM 73 CG LYS A 5 55.074 45.133 -30.977 1.00 1.03 C ATOM 74 CD LYS A 5 55.093 43.729 -31.582 1.00 1.48 C ATOM 75 CE LYS A 5 54.074 42.844 -30.861 1.00 1.84 C ATOM 76 NZ LYS A 5 53.633 41.856 -31.887 1.00 2.49 N ATOM 0 H LYS A 5 55.563 48.270 -32.198 1.00 0.52 H new ATOM 0 HA LYS A 5 55.990 45.521 -33.302 1.00 0.60 H new ATOM 0 HB2 LYS A 5 54.153 47.033 -31.441 1.00 0.68 H new ATOM 0 HB3 LYS A 5 53.450 45.675 -32.298 1.00 0.68 H new ATOM 0 HG2 LYS A 5 56.091 45.466 -30.772 1.00 1.03 H new ATOM 0 HG3 LYS A 5 54.544 45.123 -30.025 1.00 1.03 H new ATOM 0 HD2 LYS A 5 54.859 43.777 -32.646 1.00 1.48 H new ATOM 0 HD3 LYS A 5 56.090 43.298 -31.494 1.00 1.48 H new ATOM 0 HE2 LYS A 5 54.521 42.347 -30.000 1.00 1.84 H new ATOM 0 HE3 LYS A 5 53.234 43.430 -30.490 1.00 1.84 H new ATOM 0 HZ1 LYS A 5 52.932 41.211 -31.469 1.00 2.49 H new ATOM 0 HZ2 LYS A 5 53.206 42.358 -32.691 1.00 2.49 H new ATOM 0 HZ3 LYS A 5 54.453 41.308 -32.217 1.00 2.49 H new ATOM 90 N LEU A 6 54.017 45.515 -34.988 1.00 0.53 N ATOM 91 CA LEU A 6 53.237 45.643 -36.254 1.00 0.57 C ATOM 92 C LEU A 6 52.335 46.880 -36.220 1.00 0.62 C ATOM 93 O LEU A 6 52.360 47.692 -37.123 1.00 0.72 O ATOM 94 CB LEU A 6 52.395 44.367 -36.345 1.00 0.59 C ATOM 95 CG LEU A 6 52.294 43.874 -37.803 1.00 0.70 C ATOM 96 CD1 LEU A 6 50.915 43.261 -38.027 1.00 1.22 C ATOM 97 CD2 LEU A 6 52.476 45.031 -38.796 1.00 0.78 C ATOM 0 H LEU A 6 54.113 44.563 -34.633 1.00 0.53 H new ATOM 0 HA LEU A 6 53.893 45.761 -37.117 1.00 0.57 H new ATOM 0 HB2 LEU A 6 52.839 43.589 -35.724 1.00 0.59 H new ATOM 0 HB3 LEU A 6 51.396 44.557 -35.952 1.00 0.59 H new ATOM 0 HG LEU A 6 53.082 43.139 -37.969 1.00 0.70 H new ATOM 0 HD11 LEU A 6 50.836 42.910 -39.056 1.00 1.22 H new ATOM 0 HD12 LEU A 6 50.775 42.422 -37.345 1.00 1.22 H new ATOM 0 HD13 LEU A 6 50.148 44.013 -37.840 1.00 1.22 H new ATOM 0 HD21 LEU A 6 52.400 44.651 -39.815 1.00 0.78 H new ATOM 0 HD22 LEU A 6 51.701 45.779 -38.629 1.00 0.78 H new ATOM 0 HD23 LEU A 6 53.456 45.485 -38.650 1.00 0.78 H new ATOM 109 N VAL A 7 51.535 47.037 -35.201 1.00 0.61 N ATOM 110 CA VAL A 7 50.645 48.229 -35.159 1.00 0.71 C ATOM 111 C VAL A 7 51.437 49.473 -34.741 1.00 0.70 C ATOM 112 O VAL A 7 52.165 49.440 -33.768 1.00 0.62 O ATOM 113 CB VAL A 7 49.577 47.887 -34.121 1.00 0.73 C ATOM 114 CG1 VAL A 7 48.884 49.163 -33.633 1.00 0.93 C ATOM 115 CG2 VAL A 7 48.542 46.958 -34.760 1.00 0.79 C ATOM 0 H VAL A 7 51.460 46.401 -34.407 1.00 0.61 H new ATOM 0 HA VAL A 7 50.207 48.453 -36.132 1.00 0.71 H new ATOM 0 HB VAL A 7 50.047 47.395 -33.270 1.00 0.73 H new ATOM 0 HG11 VAL A 7 48.125 48.905 -32.894 1.00 0.93 H new ATOM 0 HG12 VAL A 7 49.621 49.827 -33.181 1.00 0.93 H new ATOM 0 HG13 VAL A 7 48.412 49.666 -34.477 1.00 0.93 H new ATOM 0 HG21 VAL A 7 47.775 46.708 -34.027 1.00 0.79 H new ATOM 0 HG22 VAL A 7 48.080 47.458 -35.611 1.00 0.79 H new ATOM 0 HG23 VAL A 7 49.032 46.045 -35.098 1.00 0.79 H new ATOM 125 N PRO A 8 51.268 50.542 -35.483 1.00 0.84 N ATOM 126 CA PRO A 8 51.973 51.802 -35.161 1.00 0.91 C ATOM 127 C PRO A 8 51.448 52.350 -33.834 1.00 0.92 C ATOM 128 O PRO A 8 50.922 53.443 -33.765 1.00 1.21 O ATOM 129 CB PRO A 8 51.593 52.711 -36.334 1.00 1.09 C ATOM 130 CG PRO A 8 50.669 51.927 -37.286 1.00 1.12 C ATOM 131 CD PRO A 8 50.380 50.553 -36.668 1.00 0.97 C ATOM 0 HA PRO A 8 53.052 51.701 -35.044 1.00 0.91 H new ATOM 0 HB2 PRO A 8 51.089 53.607 -35.970 1.00 1.09 H new ATOM 0 HB3 PRO A 8 52.488 53.041 -36.862 1.00 1.09 H new ATOM 0 HG2 PRO A 8 49.739 52.473 -37.445 1.00 1.12 H new ATOM 0 HG3 PRO A 8 51.142 51.811 -38.261 1.00 1.12 H new ATOM 0 HD2 PRO A 8 49.331 50.445 -36.390 1.00 0.97 H new ATOM 0 HD3 PRO A 8 50.612 49.741 -37.357 1.00 0.97 H new ATOM 139 N LEU A 9 51.577 51.590 -32.781 1.00 0.78 N ATOM 140 CA LEU A 9 51.079 52.051 -31.464 1.00 0.82 C ATOM 141 C LEU A 9 51.929 51.467 -30.334 1.00 0.72 C ATOM 142 O LEU A 9 52.346 52.165 -29.430 1.00 0.84 O ATOM 143 CB LEU A 9 49.651 51.520 -31.378 1.00 0.87 C ATOM 144 CG LEU A 9 48.713 52.649 -30.958 1.00 1.12 C ATOM 145 CD1 LEU A 9 49.091 53.125 -29.555 1.00 1.82 C ATOM 146 CD2 LEU A 9 48.847 53.814 -31.938 1.00 1.60 C ATOM 0 H LEU A 9 52.009 50.666 -32.781 1.00 0.78 H new ATOM 0 HA LEU A 9 51.125 53.136 -31.366 1.00 0.82 H new ATOM 0 HB2 LEU A 9 49.343 51.117 -32.343 1.00 0.87 H new ATOM 0 HB3 LEU A 9 49.598 50.702 -30.659 1.00 0.87 H new ATOM 0 HG LEU A 9 47.685 52.287 -30.959 1.00 1.12 H new ATOM 0 HD11 LEU A 9 48.423 53.931 -29.252 1.00 1.82 H new ATOM 0 HD12 LEU A 9 49.001 52.296 -28.853 1.00 1.82 H new ATOM 0 HD13 LEU A 9 50.119 53.487 -29.558 1.00 1.82 H new ATOM 0 HD21 LEU A 9 48.177 54.620 -31.638 1.00 1.60 H new ATOM 0 HD22 LEU A 9 49.875 54.176 -31.935 1.00 1.60 H new ATOM 0 HD23 LEU A 9 48.584 53.478 -32.941 1.00 1.60 H new ATOM 158 N PHE A 10 52.183 50.188 -30.371 1.00 0.57 N ATOM 159 CA PHE A 10 53.000 49.565 -29.289 1.00 0.55 C ATOM 160 C PHE A 10 54.266 48.927 -29.862 1.00 0.49 C ATOM 161 O PHE A 10 54.509 48.956 -31.051 1.00 0.52 O ATOM 162 CB PHE A 10 52.118 48.480 -28.638 1.00 0.62 C ATOM 163 CG PHE A 10 50.984 48.060 -29.553 1.00 0.64 C ATOM 164 CD1 PHE A 10 49.783 48.781 -29.559 1.00 0.75 C ATOM 165 CD2 PHE A 10 51.126 46.937 -30.379 1.00 0.77 C ATOM 166 CE1 PHE A 10 48.728 48.384 -30.386 1.00 0.89 C ATOM 167 CE2 PHE A 10 50.072 46.544 -31.207 1.00 0.92 C ATOM 168 CZ PHE A 10 48.872 47.265 -31.211 1.00 0.94 C ATOM 0 H PHE A 10 51.863 49.549 -31.099 1.00 0.57 H new ATOM 0 HA PHE A 10 53.312 50.317 -28.564 1.00 0.55 H new ATOM 0 HB2 PHE A 10 52.730 47.612 -28.393 1.00 0.62 H new ATOM 0 HB3 PHE A 10 51.709 48.857 -27.700 1.00 0.62 H new ATOM 0 HD1 PHE A 10 49.672 49.646 -28.923 1.00 0.75 H new ATOM 0 HD2 PHE A 10 52.049 46.376 -30.375 1.00 0.77 H new ATOM 0 HE1 PHE A 10 47.803 48.941 -30.387 1.00 0.89 H new ATOM 0 HE2 PHE A 10 50.183 45.681 -31.846 1.00 0.92 H new ATOM 0 HZ PHE A 10 48.058 46.957 -31.851 1.00 0.94 H new ATOM 178 N TYR A 11 55.068 48.354 -29.007 1.00 0.47 N ATOM 179 CA TYR A 11 56.319 47.685 -29.459 1.00 0.44 C ATOM 180 C TYR A 11 56.640 46.535 -28.504 1.00 0.49 C ATOM 181 O TYR A 11 55.942 46.312 -27.534 1.00 0.62 O ATOM 182 CB TYR A 11 57.407 48.758 -29.398 1.00 0.42 C ATOM 183 CG TYR A 11 57.307 49.505 -28.090 1.00 0.44 C ATOM 184 CD1 TYR A 11 56.426 50.584 -27.975 1.00 0.69 C ATOM 185 CD2 TYR A 11 58.091 49.124 -26.993 1.00 0.70 C ATOM 186 CE1 TYR A 11 56.325 51.284 -26.768 1.00 0.80 C ATOM 187 CE2 TYR A 11 57.989 49.824 -25.782 1.00 0.76 C ATOM 188 CZ TYR A 11 57.106 50.905 -25.671 1.00 0.67 C ATOM 189 OH TYR A 11 57.003 51.596 -24.480 1.00 0.83 O ATOM 0 H TYR A 11 54.906 48.321 -28.000 1.00 0.47 H new ATOM 0 HA TYR A 11 56.235 47.271 -30.464 1.00 0.44 H new ATOM 0 HB2 TYR A 11 58.391 48.299 -29.492 1.00 0.42 H new ATOM 0 HB3 TYR A 11 57.297 49.450 -30.233 1.00 0.42 H new ATOM 0 HD1 TYR A 11 55.822 50.878 -28.820 1.00 0.69 H new ATOM 0 HD2 TYR A 11 58.774 48.292 -27.080 1.00 0.70 H new ATOM 0 HE1 TYR A 11 55.644 52.118 -26.683 1.00 0.80 H new ATOM 0 HE2 TYR A 11 58.591 49.529 -24.935 1.00 0.76 H new ATOM 0 HH TYR A 11 57.613 51.204 -23.820 1.00 0.83 H new ATOM 199 N LYS A 12 57.693 45.812 -28.750 1.00 0.50 N ATOM 200 CA LYS A 12 58.048 44.700 -27.830 1.00 0.59 C ATOM 201 C LYS A 12 59.541 44.741 -27.525 1.00 0.49 C ATOM 202 O LYS A 12 60.264 45.565 -28.047 1.00 0.49 O ATOM 203 CB LYS A 12 57.672 43.420 -28.563 1.00 0.74 C ATOM 204 CG LYS A 12 57.033 42.450 -27.568 1.00 1.20 C ATOM 205 CD LYS A 12 56.246 41.380 -28.323 1.00 1.50 C ATOM 206 CE LYS A 12 54.867 41.229 -27.688 1.00 1.68 C ATOM 207 NZ LYS A 12 55.083 40.334 -26.522 1.00 2.19 N ATOM 0 H LYS A 12 58.320 45.941 -29.544 1.00 0.50 H new ATOM 0 HA LYS A 12 57.525 44.770 -26.876 1.00 0.59 H new ATOM 0 HB2 LYS A 12 56.978 43.640 -29.374 1.00 0.74 H new ATOM 0 HB3 LYS A 12 58.556 42.970 -29.014 1.00 0.74 H new ATOM 0 HG2 LYS A 12 57.804 41.983 -26.955 1.00 1.20 H new ATOM 0 HG3 LYS A 12 56.372 42.991 -26.891 1.00 1.20 H new ATOM 0 HD2 LYS A 12 56.148 41.657 -29.373 1.00 1.50 H new ATOM 0 HD3 LYS A 12 56.779 40.430 -28.293 1.00 1.50 H new ATOM 0 HE2 LYS A 12 54.467 42.194 -27.377 1.00 1.68 H new ATOM 0 HE3 LYS A 12 54.153 40.799 -28.390 1.00 1.68 H new ATOM 0 HZ1 LYS A 12 54.180 40.180 -26.030 1.00 2.19 H new ATOM 0 HZ2 LYS A 12 55.459 39.421 -26.850 1.00 2.19 H new ATOM 0 HZ3 LYS A 12 55.762 40.773 -25.868 1.00 2.19 H new ATOM 221 N THR A 13 60.010 43.876 -26.672 1.00 0.64 N ATOM 222 CA THR A 13 61.455 43.904 -26.331 1.00 0.62 C ATOM 223 C THR A 13 62.216 42.799 -27.053 1.00 0.66 C ATOM 224 O THR A 13 61.666 41.776 -27.406 1.00 0.75 O ATOM 225 CB THR A 13 61.517 43.695 -24.819 1.00 0.70 C ATOM 226 OG1 THR A 13 60.524 44.496 -24.191 1.00 1.06 O ATOM 227 CG2 THR A 13 62.903 44.093 -24.305 1.00 1.08 C ATOM 0 H THR A 13 59.460 43.158 -26.201 1.00 0.64 H new ATOM 0 HA THR A 13 61.917 44.843 -26.636 1.00 0.62 H new ATOM 0 HB THR A 13 61.335 42.646 -24.587 1.00 0.70 H new ATOM 0 HG1 THR A 13 60.561 44.362 -23.221 1.00 1.06 H new ATOM 0 HG21 THR A 13 62.948 43.944 -23.226 1.00 1.08 H new ATOM 0 HG22 THR A 13 63.661 43.476 -24.788 1.00 1.08 H new ATOM 0 HG23 THR A 13 63.089 45.142 -24.534 1.00 1.08 H new ATOM 235 N CYS A 14 63.488 43.002 -27.273 1.00 0.65 N ATOM 236 CA CYS A 14 64.299 41.959 -27.970 1.00 0.76 C ATOM 237 C CYS A 14 65.194 41.241 -26.961 1.00 0.87 C ATOM 238 O CYS A 14 65.684 41.852 -26.030 1.00 0.99 O ATOM 239 CB CYS A 14 65.165 42.701 -29.007 1.00 0.75 C ATOM 240 SG CYS A 14 64.262 44.119 -29.695 1.00 1.34 S ATOM 0 H CYS A 14 64.000 43.842 -27.002 1.00 0.65 H new ATOM 0 HA CYS A 14 63.663 41.213 -28.447 1.00 0.76 H new ATOM 0 HB2 CYS A 14 66.089 43.043 -28.540 1.00 0.75 H new ATOM 0 HB3 CYS A 14 65.447 42.019 -29.809 1.00 0.75 H new ATOM 245 N PRO A 15 65.388 39.964 -27.177 1.00 1.06 N ATOM 246 CA PRO A 15 66.241 39.169 -26.270 1.00 1.31 C ATOM 247 C PRO A 15 67.679 39.691 -26.315 1.00 1.16 C ATOM 248 O PRO A 15 68.032 40.493 -27.154 1.00 1.40 O ATOM 249 CB PRO A 15 66.124 37.757 -26.850 1.00 1.54 C ATOM 250 CG PRO A 15 65.193 37.797 -28.076 1.00 1.54 C ATOM 251 CD PRO A 15 64.774 39.251 -28.324 1.00 1.24 C ATOM 0 HA PRO A 15 65.948 39.213 -25.221 1.00 1.31 H new ATOM 0 HB2 PRO A 15 67.108 37.384 -27.136 1.00 1.54 H new ATOM 0 HB3 PRO A 15 65.729 37.073 -26.099 1.00 1.54 H new ATOM 0 HG2 PRO A 15 65.703 37.396 -28.952 1.00 1.54 H new ATOM 0 HG3 PRO A 15 64.315 37.174 -27.905 1.00 1.54 H new ATOM 0 HD2 PRO A 15 65.146 39.623 -29.279 1.00 1.24 H new ATOM 0 HD3 PRO A 15 63.690 39.364 -28.338 1.00 1.24 H new ATOM 259 N ALA A 16 68.507 39.258 -25.410 1.00 1.32 N ATOM 260 CA ALA A 16 69.915 39.749 -25.395 1.00 1.21 C ATOM 261 C ALA A 16 70.659 39.302 -26.655 1.00 0.92 C ATOM 262 O ALA A 16 70.451 38.219 -27.164 1.00 1.02 O ATOM 263 CB ALA A 16 70.545 39.119 -24.150 1.00 1.58 C ATOM 0 H ALA A 16 68.273 38.586 -24.679 1.00 1.32 H new ATOM 0 HA ALA A 16 69.964 40.838 -25.374 1.00 1.21 H new ATOM 0 HB1 ALA A 16 71.585 39.434 -24.070 1.00 1.58 H new ATOM 0 HB2 ALA A 16 69.999 39.441 -23.263 1.00 1.58 H new ATOM 0 HB3 ALA A 16 70.500 38.033 -24.229 1.00 1.58 H new ATOM 269 N GLY A 17 71.543 40.125 -27.148 1.00 0.84 N ATOM 270 CA GLY A 17 72.322 39.746 -28.358 1.00 0.75 C ATOM 271 C GLY A 17 71.679 40.324 -29.622 1.00 0.63 C ATOM 272 O GLY A 17 72.316 40.428 -30.650 1.00 0.83 O ATOM 0 H GLY A 17 71.759 41.045 -26.764 1.00 0.84 H new ATOM 0 HA2 GLY A 17 73.345 40.110 -28.266 1.00 0.75 H new ATOM 0 HA3 GLY A 17 72.376 38.660 -28.436 1.00 0.75 H new ATOM 276 N LYS A 18 70.427 40.693 -29.574 1.00 0.60 N ATOM 277 CA LYS A 18 69.789 41.244 -30.807 1.00 0.58 C ATOM 278 C LYS A 18 69.330 42.693 -30.599 1.00 0.59 C ATOM 279 O LYS A 18 68.359 42.958 -29.919 1.00 0.88 O ATOM 280 CB LYS A 18 68.580 40.343 -31.096 1.00 0.71 C ATOM 281 CG LYS A 18 68.901 38.880 -30.761 1.00 1.60 C ATOM 282 CD LYS A 18 67.605 38.071 -30.776 1.00 2.39 C ATOM 283 CE LYS A 18 67.912 36.596 -31.056 1.00 2.98 C ATOM 284 NZ LYS A 18 68.235 36.004 -29.725 1.00 3.59 N ATOM 0 H LYS A 18 69.827 40.639 -28.751 1.00 0.60 H new ATOM 0 HA LYS A 18 70.497 41.256 -31.636 1.00 0.58 H new ATOM 0 HB2 LYS A 18 67.724 40.676 -30.510 1.00 0.71 H new ATOM 0 HB3 LYS A 18 68.300 40.428 -32.146 1.00 0.71 H new ATOM 0 HG2 LYS A 18 69.607 38.474 -31.486 1.00 1.60 H new ATOM 0 HG3 LYS A 18 69.375 38.813 -29.782 1.00 1.60 H new ATOM 0 HD2 LYS A 18 67.094 38.169 -29.818 1.00 2.39 H new ATOM 0 HD3 LYS A 18 66.931 38.462 -31.538 1.00 2.39 H new ATOM 0 HE2 LYS A 18 67.058 36.096 -31.513 1.00 2.98 H new ATOM 0 HE3 LYS A 18 68.749 36.492 -31.747 1.00 2.98 H new ATOM 0 HZ1 LYS A 18 68.522 35.012 -29.847 1.00 3.59 H new ATOM 0 HZ2 LYS A 18 69.013 36.538 -29.287 1.00 3.59 H new ATOM 0 HZ3 LYS A 18 67.396 36.049 -29.112 1.00 3.59 H new ATOM 298 N ASN A 19 70.007 43.629 -31.214 1.00 0.40 N ATOM 299 CA ASN A 19 69.612 45.057 -31.099 1.00 0.50 C ATOM 300 C ASN A 19 69.011 45.479 -32.439 1.00 0.47 C ATOM 301 O ASN A 19 68.994 46.638 -32.802 1.00 0.60 O ATOM 302 CB ASN A 19 70.927 45.792 -30.821 1.00 0.65 C ATOM 303 CG ASN A 19 70.744 47.296 -31.006 1.00 1.16 C ATOM 304 OD1 ASN A 19 71.669 47.990 -31.377 1.00 1.93 O ATOM 305 ND2 ASN A 19 69.587 47.832 -30.760 1.00 1.75 N ATOM 0 H ASN A 19 70.826 43.458 -31.797 1.00 0.40 H new ATOM 0 HA ASN A 19 68.877 45.263 -30.321 1.00 0.50 H new ATOM 0 HB2 ASN A 19 71.261 45.582 -29.805 1.00 0.65 H new ATOM 0 HB3 ASN A 19 71.704 45.428 -31.493 1.00 0.65 H new ATOM 0 HD21 ASN A 19 69.455 48.836 -30.878 1.00 1.75 H new ATOM 0 HD22 ASN A 19 68.811 47.249 -30.448 1.00 1.75 H new ATOM 312 N LEU A 20 68.539 44.511 -33.184 1.00 0.40 N ATOM 313 CA LEU A 20 67.954 44.783 -34.520 1.00 0.48 C ATOM 314 C LEU A 20 66.426 44.662 -34.488 1.00 0.38 C ATOM 315 O LEU A 20 65.868 43.868 -33.758 1.00 0.56 O ATOM 316 CB LEU A 20 68.528 43.681 -35.419 1.00 0.64 C ATOM 317 CG LEU A 20 69.274 44.273 -36.618 1.00 0.77 C ATOM 318 CD1 LEU A 20 70.640 44.795 -36.183 1.00 1.13 C ATOM 319 CD2 LEU A 20 69.492 43.179 -37.661 1.00 1.34 C ATOM 0 H LEU A 20 68.537 43.528 -32.912 1.00 0.40 H new ATOM 0 HA LEU A 20 68.188 45.790 -34.864 1.00 0.48 H new ATOM 0 HB2 LEU A 20 69.206 43.053 -34.840 1.00 0.64 H new ATOM 0 HB3 LEU A 20 67.721 43.039 -35.771 1.00 0.64 H new ATOM 0 HG LEU A 20 68.683 45.090 -37.032 1.00 0.77 H new ATOM 0 HD11 LEU A 20 71.161 45.213 -37.044 1.00 1.13 H new ATOM 0 HD12 LEU A 20 70.510 45.569 -35.427 1.00 1.13 H new ATOM 0 HD13 LEU A 20 71.227 43.976 -35.767 1.00 1.13 H new ATOM 0 HD21 LEU A 20 70.023 43.594 -38.518 1.00 1.34 H new ATOM 0 HD22 LEU A 20 70.081 42.373 -37.225 1.00 1.34 H new ATOM 0 HD23 LEU A 20 68.528 42.789 -37.986 1.00 1.34 H new ATOM 331 N CYS A 21 65.753 45.417 -35.309 1.00 0.29 N ATOM 332 CA CYS A 21 64.266 45.319 -35.373 1.00 0.31 C ATOM 333 C CYS A 21 63.893 44.853 -36.782 1.00 0.32 C ATOM 334 O CYS A 21 64.349 45.418 -37.758 1.00 0.49 O ATOM 335 CB CYS A 21 63.744 46.732 -35.106 1.00 0.44 C ATOM 336 SG CYS A 21 64.284 47.292 -33.471 1.00 0.57 S ATOM 0 H CYS A 21 66.169 46.101 -35.941 1.00 0.29 H new ATOM 0 HA CYS A 21 63.844 44.618 -34.653 1.00 0.31 H new ATOM 0 HB2 CYS A 21 64.110 47.415 -35.873 1.00 0.44 H new ATOM 0 HB3 CYS A 21 62.656 46.743 -35.162 1.00 0.44 H new ATOM 341 N TYR A 22 63.112 43.807 -36.900 1.00 0.30 N ATOM 342 CA TYR A 22 62.768 43.291 -38.259 1.00 0.31 C ATOM 343 C TYR A 22 61.274 43.442 -38.581 1.00 0.31 C ATOM 344 O TYR A 22 60.413 43.053 -37.817 1.00 0.41 O ATOM 345 CB TYR A 22 63.179 41.823 -38.219 1.00 0.36 C ATOM 346 CG TYR A 22 62.102 40.984 -37.567 1.00 0.38 C ATOM 347 CD1 TYR A 22 61.996 40.936 -36.171 1.00 0.47 C ATOM 348 CD2 TYR A 22 61.214 40.253 -38.362 1.00 0.54 C ATOM 349 CE1 TYR A 22 60.997 40.157 -35.572 1.00 0.52 C ATOM 350 CE2 TYR A 22 60.215 39.474 -37.764 1.00 0.63 C ATOM 351 CZ TYR A 22 60.105 39.426 -36.368 1.00 0.55 C ATOM 352 OH TYR A 22 59.117 38.662 -35.776 1.00 0.66 O ATOM 0 H TYR A 22 62.702 43.293 -36.121 1.00 0.30 H new ATOM 0 HA TYR A 22 63.278 43.851 -39.043 1.00 0.31 H new ATOM 0 HB2 TYR A 22 63.363 41.464 -39.232 1.00 0.36 H new ATOM 0 HB3 TYR A 22 64.113 41.717 -37.668 1.00 0.36 H new ATOM 0 HD1 TYR A 22 62.684 41.499 -35.557 1.00 0.47 H new ATOM 0 HD2 TYR A 22 61.298 40.289 -39.438 1.00 0.54 H new ATOM 0 HE1 TYR A 22 60.914 40.120 -34.496 1.00 0.52 H new ATOM 0 HE2 TYR A 22 59.529 38.910 -38.379 1.00 0.63 H new ATOM 0 HH TYR A 22 58.585 38.221 -36.470 1.00 0.66 H new ATOM 362 N LYS A 23 60.975 44.006 -39.724 1.00 0.39 N ATOM 363 CA LYS A 23 59.550 44.204 -40.136 1.00 0.44 C ATOM 364 C LYS A 23 59.314 43.600 -41.534 1.00 0.45 C ATOM 365 O LYS A 23 59.633 44.212 -42.533 1.00 0.54 O ATOM 366 CB LYS A 23 59.402 45.728 -40.164 1.00 0.56 C ATOM 367 CG LYS A 23 58.058 46.129 -40.782 1.00 1.11 C ATOM 368 CD LYS A 23 57.955 47.664 -40.979 1.00 1.49 C ATOM 369 CE LYS A 23 59.169 48.412 -40.388 1.00 1.72 C ATOM 370 NZ LYS A 23 60.216 48.365 -41.448 1.00 2.18 N ATOM 0 H LYS A 23 61.664 44.342 -40.397 1.00 0.39 H new ATOM 0 HA LYS A 23 58.832 43.723 -39.472 1.00 0.44 H new ATOM 0 HB2 LYS A 23 59.475 46.124 -39.151 1.00 0.56 H new ATOM 0 HB3 LYS A 23 60.218 46.167 -40.738 1.00 0.56 H new ATOM 0 HG2 LYS A 23 57.935 45.629 -41.743 1.00 1.11 H new ATOM 0 HG3 LYS A 23 57.246 45.789 -40.140 1.00 1.11 H new ATOM 0 HD2 LYS A 23 57.876 47.887 -42.043 1.00 1.49 H new ATOM 0 HD3 LYS A 23 57.042 48.028 -40.508 1.00 1.49 H new ATOM 0 HE2 LYS A 23 58.912 49.441 -40.135 1.00 1.72 H new ATOM 0 HE3 LYS A 23 59.516 47.935 -39.471 1.00 1.72 H new ATOM 0 HZ1 LYS A 23 61.137 48.146 -41.017 1.00 2.18 H new ATOM 0 HZ2 LYS A 23 59.975 47.629 -42.142 1.00 2.18 H new ATOM 0 HZ3 LYS A 23 60.268 49.287 -41.926 1.00 2.18 H new ATOM 384 N MET A 24 58.769 42.403 -41.620 1.00 0.47 N ATOM 385 CA MET A 24 58.551 41.788 -42.972 1.00 0.53 C ATOM 386 C MET A 24 57.144 42.045 -43.523 1.00 0.53 C ATOM 387 O MET A 24 56.143 41.801 -42.869 1.00 0.59 O ATOM 388 CB MET A 24 58.762 40.277 -42.812 1.00 0.63 C ATOM 389 CG MET A 24 58.745 39.632 -44.205 1.00 0.99 C ATOM 390 SD MET A 24 57.042 39.319 -44.716 1.00 1.69 S ATOM 391 CE MET A 24 56.711 38.034 -43.496 1.00 2.37 C ATOM 0 H MET A 24 58.471 41.836 -40.826 1.00 0.47 H new ATOM 0 HA MET A 24 59.248 42.235 -43.680 1.00 0.53 H new ATOM 0 HB2 MET A 24 59.711 40.078 -42.314 1.00 0.63 H new ATOM 0 HB3 MET A 24 57.978 39.849 -42.187 1.00 0.63 H new ATOM 0 HG2 MET A 24 59.235 40.287 -44.925 1.00 0.99 H new ATOM 0 HG3 MET A 24 59.307 38.698 -44.190 1.00 0.99 H new ATOM 0 HE1 MET A 24 55.996 37.320 -43.904 1.00 2.37 H new ATOM 0 HE2 MET A 24 57.639 37.518 -43.250 1.00 2.37 H new ATOM 0 HE3 MET A 24 56.298 38.486 -42.594 1.00 2.37 H new ATOM 401 N PHE A 25 57.082 42.488 -44.757 1.00 0.53 N ATOM 402 CA PHE A 25 55.768 42.725 -45.439 1.00 0.58 C ATOM 403 C PHE A 25 55.684 41.767 -46.626 1.00 0.50 C ATOM 404 O PHE A 25 56.592 40.994 -46.872 1.00 0.49 O ATOM 405 CB PHE A 25 55.755 44.182 -45.961 1.00 0.70 C ATOM 406 CG PHE A 25 57.091 44.846 -45.749 1.00 0.61 C ATOM 407 CD1 PHE A 25 58.172 44.492 -46.562 1.00 0.84 C ATOM 408 CD2 PHE A 25 57.248 45.806 -44.743 1.00 0.78 C ATOM 409 CE1 PHE A 25 59.415 45.096 -46.370 1.00 0.86 C ATOM 410 CE2 PHE A 25 58.492 46.413 -44.552 1.00 0.83 C ATOM 411 CZ PHE A 25 59.577 46.056 -45.367 1.00 0.70 C ATOM 0 H PHE A 25 57.899 42.699 -45.330 1.00 0.53 H new ATOM 0 HA PHE A 25 54.931 42.564 -44.760 1.00 0.58 H new ATOM 0 HB2 PHE A 25 55.506 44.189 -47.022 1.00 0.70 H new ATOM 0 HB3 PHE A 25 54.978 44.749 -45.448 1.00 0.70 H new ATOM 0 HD1 PHE A 25 58.045 43.752 -47.338 1.00 0.84 H new ATOM 0 HD2 PHE A 25 56.411 46.077 -44.117 1.00 0.78 H new ATOM 0 HE1 PHE A 25 60.251 44.822 -46.996 1.00 0.86 H new ATOM 0 HE2 PHE A 25 58.618 47.156 -43.778 1.00 0.83 H new ATOM 0 HZ PHE A 25 60.539 46.524 -45.219 1.00 0.70 H new ATOM 421 N MET A 26 54.624 41.812 -47.376 1.00 0.56 N ATOM 422 CA MET A 26 54.525 40.898 -48.547 1.00 0.61 C ATOM 423 C MET A 26 54.940 41.636 -49.814 1.00 0.69 C ATOM 424 O MET A 26 54.536 41.298 -50.909 1.00 1.30 O ATOM 425 CB MET A 26 53.055 40.491 -48.607 1.00 0.72 C ATOM 426 CG MET A 26 52.754 39.514 -47.468 1.00 0.91 C ATOM 427 SD MET A 26 53.757 38.018 -47.673 1.00 1.46 S ATOM 428 CE MET A 26 54.053 37.696 -45.915 1.00 1.96 C ATOM 0 H MET A 26 53.828 42.434 -47.234 1.00 0.56 H new ATOM 0 HA MET A 26 55.177 40.029 -48.459 1.00 0.61 H new ATOM 0 HB2 MET A 26 52.418 41.372 -48.524 1.00 0.72 H new ATOM 0 HB3 MET A 26 52.833 40.027 -49.568 1.00 0.72 H new ATOM 0 HG2 MET A 26 52.971 39.981 -46.507 1.00 0.91 H new ATOM 0 HG3 MET A 26 51.695 39.257 -47.466 1.00 0.91 H new ATOM 0 HE1 MET A 26 54.777 36.888 -45.810 1.00 1.96 H new ATOM 0 HE2 MET A 26 54.443 38.597 -45.441 1.00 1.96 H new ATOM 0 HE3 MET A 26 53.117 37.409 -45.435 1.00 1.96 H new ATOM 438 N VAL A 27 55.732 42.652 -49.659 1.00 0.76 N ATOM 439 CA VAL A 27 56.194 43.464 -50.832 1.00 0.80 C ATOM 440 C VAL A 27 55.012 44.180 -51.514 1.00 0.91 C ATOM 441 O VAL A 27 55.142 45.304 -51.958 1.00 1.08 O ATOM 442 CB VAL A 27 56.869 42.482 -51.792 1.00 0.93 C ATOM 443 CG1 VAL A 27 57.447 43.259 -52.978 1.00 1.11 C ATOM 444 CG2 VAL A 27 58.007 41.761 -51.060 1.00 1.06 C ATOM 0 H VAL A 27 56.090 42.967 -48.757 1.00 0.76 H new ATOM 0 HA VAL A 27 56.885 44.247 -50.519 1.00 0.80 H new ATOM 0 HB VAL A 27 56.140 41.753 -52.147 1.00 0.93 H new ATOM 0 HG11 VAL A 27 57.930 42.566 -53.667 1.00 1.11 H new ATOM 0 HG12 VAL A 27 56.644 43.784 -53.495 1.00 1.11 H new ATOM 0 HG13 VAL A 27 58.179 43.981 -52.618 1.00 1.11 H new ATOM 0 HG21 VAL A 27 58.491 41.060 -51.740 1.00 1.06 H new ATOM 0 HG22 VAL A 27 58.737 42.492 -50.713 1.00 1.06 H new ATOM 0 HG23 VAL A 27 57.603 41.217 -50.206 1.00 1.06 H new ATOM 454 N ALA A 28 53.863 43.555 -51.605 1.00 0.94 N ATOM 455 CA ALA A 28 52.702 44.222 -52.250 1.00 1.10 C ATOM 456 C ALA A 28 52.453 45.589 -51.603 1.00 1.12 C ATOM 457 O ALA A 28 52.420 46.602 -52.273 1.00 1.33 O ATOM 458 CB ALA A 28 51.521 43.281 -51.998 1.00 1.15 C ATOM 0 H ALA A 28 53.685 42.612 -51.259 1.00 0.94 H new ATOM 0 HA ALA A 28 52.861 44.401 -53.313 1.00 1.10 H new ATOM 0 HB1 ALA A 28 50.619 43.701 -52.444 1.00 1.15 H new ATOM 0 HB2 ALA A 28 51.728 42.309 -52.446 1.00 1.15 H new ATOM 0 HB3 ALA A 28 51.373 43.162 -50.925 1.00 1.15 H new ATOM 464 N THR A 29 52.277 45.628 -50.310 1.00 1.00 N ATOM 465 CA THR A 29 52.030 46.936 -49.634 1.00 1.09 C ATOM 466 C THR A 29 53.252 47.324 -48.776 1.00 0.90 C ATOM 467 O THR A 29 53.544 46.671 -47.793 1.00 0.93 O ATOM 468 CB THR A 29 50.790 46.716 -48.768 1.00 1.33 C ATOM 469 OG1 THR A 29 50.369 45.361 -48.866 1.00 1.93 O ATOM 470 CG2 THR A 29 49.672 47.638 -49.257 1.00 1.85 C ATOM 0 H THR A 29 52.293 44.815 -49.694 1.00 1.00 H new ATOM 0 HA THR A 29 51.875 47.749 -50.343 1.00 1.09 H new ATOM 0 HB THR A 29 51.025 46.940 -47.728 1.00 1.33 H new ATOM 0 HG1 THR A 29 49.575 45.224 -48.308 1.00 1.93 H new ATOM 0 HG21 THR A 29 48.783 47.488 -48.645 1.00 1.85 H new ATOM 0 HG22 THR A 29 49.996 48.676 -49.178 1.00 1.85 H new ATOM 0 HG23 THR A 29 49.440 47.408 -50.297 1.00 1.85 H new ATOM 478 N PRO A 30 53.947 48.358 -49.200 1.00 0.99 N ATOM 479 CA PRO A 30 55.180 48.820 -48.495 1.00 1.03 C ATOM 480 C PRO A 30 54.920 49.401 -47.095 1.00 0.85 C ATOM 481 O PRO A 30 55.796 49.387 -46.252 1.00 0.90 O ATOM 482 CB PRO A 30 55.690 49.928 -49.422 1.00 1.44 C ATOM 483 CG PRO A 30 54.733 50.065 -50.619 1.00 1.67 C ATOM 484 CD PRO A 30 53.546 49.123 -50.407 1.00 1.36 C ATOM 0 HA PRO A 30 55.870 47.994 -48.321 1.00 1.03 H new ATOM 0 HB2 PRO A 30 55.752 50.872 -48.881 1.00 1.44 H new ATOM 0 HB3 PRO A 30 56.696 49.693 -49.770 1.00 1.44 H new ATOM 0 HG2 PRO A 30 54.387 51.095 -50.710 1.00 1.67 H new ATOM 0 HG3 PRO A 30 55.250 49.819 -51.546 1.00 1.67 H new ATOM 0 HD2 PRO A 30 52.617 49.671 -50.249 1.00 1.36 H new ATOM 0 HD3 PRO A 30 53.389 48.471 -51.266 1.00 1.36 H new ATOM 492 N LYS A 31 53.766 49.952 -46.840 1.00 0.96 N ATOM 493 CA LYS A 31 53.532 50.567 -45.496 1.00 1.02 C ATOM 494 C LYS A 31 52.682 49.669 -44.587 1.00 0.94 C ATOM 495 O LYS A 31 52.058 50.143 -43.659 1.00 1.09 O ATOM 496 CB LYS A 31 52.794 51.873 -45.795 1.00 1.39 C ATOM 497 CG LYS A 31 53.247 52.972 -44.826 1.00 1.90 C ATOM 498 CD LYS A 31 52.752 54.332 -45.325 1.00 2.38 C ATOM 499 CE LYS A 31 52.445 55.243 -44.133 1.00 2.81 C ATOM 500 NZ LYS A 31 50.976 55.121 -43.932 1.00 3.08 N ATOM 0 H LYS A 31 52.983 50.005 -47.491 1.00 0.96 H new ATOM 0 HA LYS A 31 54.470 50.719 -44.962 1.00 1.02 H new ATOM 0 HB2 LYS A 31 52.988 52.182 -46.822 1.00 1.39 H new ATOM 0 HB3 LYS A 31 51.719 51.720 -45.706 1.00 1.39 H new ATOM 0 HG2 LYS A 31 52.856 52.775 -43.828 1.00 1.90 H new ATOM 0 HG3 LYS A 31 54.334 52.976 -44.747 1.00 1.90 H new ATOM 0 HD2 LYS A 31 53.508 54.793 -45.961 1.00 2.38 H new ATOM 0 HD3 LYS A 31 51.858 54.202 -45.935 1.00 2.38 H new ATOM 0 HE2 LYS A 31 52.993 54.930 -43.244 1.00 2.81 H new ATOM 0 HE3 LYS A 31 52.732 56.274 -44.339 1.00 2.81 H new ATOM 0 HZ1 LYS A 31 50.685 55.717 -43.131 1.00 3.08 H new ATOM 0 HZ2 LYS A 31 50.481 55.431 -44.792 1.00 3.08 H new ATOM 0 HZ3 LYS A 31 50.734 54.129 -43.732 1.00 3.08 H new ATOM 514 N VAL A 32 52.641 48.386 -44.829 1.00 0.83 N ATOM 515 CA VAL A 32 51.819 47.510 -43.950 1.00 0.87 C ATOM 516 C VAL A 32 52.433 46.087 -43.877 1.00 0.69 C ATOM 517 O VAL A 32 51.930 45.139 -44.449 1.00 0.70 O ATOM 518 CB VAL A 32 50.370 47.551 -44.542 1.00 1.10 C ATOM 519 CG1 VAL A 32 50.335 48.238 -45.913 1.00 1.65 C ATOM 520 CG2 VAL A 32 49.766 46.151 -44.680 1.00 1.72 C ATOM 0 H VAL A 32 53.134 47.913 -45.586 1.00 0.83 H new ATOM 0 HA VAL A 32 51.794 47.850 -42.915 1.00 0.87 H new ATOM 0 HB VAL A 32 49.776 48.128 -43.833 1.00 1.10 H new ATOM 0 HG11 VAL A 32 49.312 48.246 -46.290 1.00 1.65 H new ATOM 0 HG12 VAL A 32 50.694 49.263 -45.816 1.00 1.65 H new ATOM 0 HG13 VAL A 32 50.974 47.694 -46.609 1.00 1.65 H new ATOM 0 HG21 VAL A 32 48.761 46.228 -45.094 1.00 1.72 H new ATOM 0 HG22 VAL A 32 50.387 45.550 -45.344 1.00 1.72 H new ATOM 0 HG23 VAL A 32 49.719 45.677 -43.700 1.00 1.72 H new ATOM 530 N PRO A 33 53.521 45.987 -43.150 1.00 0.67 N ATOM 531 CA PRO A 33 54.192 44.678 -42.975 1.00 0.65 C ATOM 532 C PRO A 33 53.286 43.727 -42.187 1.00 0.67 C ATOM 533 O PRO A 33 52.285 44.131 -41.625 1.00 0.79 O ATOM 534 CB PRO A 33 55.459 45.049 -42.191 1.00 0.82 C ATOM 535 CG PRO A 33 55.463 46.571 -41.954 1.00 0.91 C ATOM 536 CD PRO A 33 54.146 47.158 -42.494 1.00 0.84 C ATOM 0 HA PRO A 33 54.417 44.160 -43.907 1.00 0.65 H new ATOM 0 HB2 PRO A 33 55.484 44.518 -41.239 1.00 0.82 H new ATOM 0 HB3 PRO A 33 56.348 44.750 -42.746 1.00 0.82 H new ATOM 0 HG2 PRO A 33 55.565 46.788 -40.891 1.00 0.91 H new ATOM 0 HG3 PRO A 33 56.315 47.029 -42.456 1.00 0.91 H new ATOM 0 HD2 PRO A 33 53.521 47.557 -41.695 1.00 0.84 H new ATOM 0 HD3 PRO A 33 54.322 47.972 -43.198 1.00 0.84 H new ATOM 544 N VAL A 34 53.614 42.467 -42.158 1.00 0.64 N ATOM 545 CA VAL A 34 52.760 41.495 -41.427 1.00 0.72 C ATOM 546 C VAL A 34 53.348 41.184 -40.048 1.00 0.63 C ATOM 547 O VAL A 34 52.623 40.928 -39.107 1.00 0.79 O ATOM 548 CB VAL A 34 52.716 40.257 -42.312 1.00 0.84 C ATOM 549 CG1 VAL A 34 51.867 40.567 -43.549 1.00 1.32 C ATOM 550 CG2 VAL A 34 54.131 39.892 -42.747 1.00 1.19 C ATOM 0 H VAL A 34 54.437 42.069 -42.610 1.00 0.64 H new ATOM 0 HA VAL A 34 51.759 41.885 -41.241 1.00 0.72 H new ATOM 0 HB VAL A 34 52.283 39.422 -41.762 1.00 0.84 H new ATOM 0 HG11 VAL A 34 51.827 39.688 -44.192 1.00 1.32 H new ATOM 0 HG12 VAL A 34 50.857 40.836 -43.239 1.00 1.32 H new ATOM 0 HG13 VAL A 34 52.312 41.398 -44.097 1.00 1.32 H new ATOM 0 HG21 VAL A 34 54.100 39.006 -43.381 1.00 1.19 H new ATOM 0 HG22 VAL A 34 54.566 40.722 -43.305 1.00 1.19 H new ATOM 0 HG23 VAL A 34 54.741 39.687 -41.867 1.00 1.19 H new ATOM 560 N LYS A 35 54.648 41.216 -39.908 1.00 0.46 N ATOM 561 CA LYS A 35 55.239 40.932 -38.563 1.00 0.45 C ATOM 562 C LYS A 35 56.313 41.960 -38.196 1.00 0.39 C ATOM 563 O LYS A 35 57.279 42.159 -38.904 1.00 0.51 O ATOM 564 CB LYS A 35 55.860 39.526 -38.618 1.00 0.59 C ATOM 565 CG LYS A 35 56.173 39.101 -40.058 1.00 0.90 C ATOM 566 CD LYS A 35 57.259 38.011 -40.040 1.00 1.38 C ATOM 567 CE LYS A 35 56.759 36.779 -39.272 1.00 1.90 C ATOM 568 NZ LYS A 35 57.554 35.634 -39.805 1.00 2.50 N ATOM 0 H LYS A 35 55.317 41.422 -40.650 1.00 0.46 H new ATOM 0 HA LYS A 35 54.461 40.990 -37.802 1.00 0.45 H new ATOM 0 HB2 LYS A 35 56.775 39.509 -38.026 1.00 0.59 H new ATOM 0 HB3 LYS A 35 55.175 38.808 -38.167 1.00 0.59 H new ATOM 0 HG2 LYS A 35 55.272 38.725 -40.543 1.00 0.90 H new ATOM 0 HG3 LYS A 35 56.512 39.960 -40.637 1.00 0.90 H new ATOM 0 HD2 LYS A 35 57.521 37.731 -41.060 1.00 1.38 H new ATOM 0 HD3 LYS A 35 58.165 38.397 -39.573 1.00 1.38 H new ATOM 0 HE2 LYS A 35 56.909 36.897 -38.199 1.00 1.90 H new ATOM 0 HE3 LYS A 35 55.692 36.624 -39.429 1.00 1.90 H new ATOM 0 HZ1 LYS A 35 57.265 34.758 -39.325 1.00 2.50 H new ATOM 0 HZ2 LYS A 35 57.386 35.541 -40.827 1.00 2.50 H new ATOM 0 HZ3 LYS A 35 58.566 35.805 -39.635 1.00 2.50 H new ATOM 582 N ARG A 36 56.147 42.592 -37.067 1.00 0.34 N ATOM 583 CA ARG A 36 57.149 43.592 -36.596 1.00 0.33 C ATOM 584 C ARG A 36 57.759 43.080 -35.291 1.00 0.36 C ATOM 585 O ARG A 36 57.080 42.971 -34.289 1.00 0.42 O ATOM 586 CB ARG A 36 56.348 44.869 -36.349 1.00 0.37 C ATOM 587 CG ARG A 36 56.807 45.971 -37.312 1.00 0.54 C ATOM 588 CD ARG A 36 56.129 47.303 -36.947 1.00 0.83 C ATOM 589 NE ARG A 36 56.558 48.265 -38.010 1.00 0.89 N ATOM 590 CZ ARG A 36 55.895 49.382 -38.203 1.00 1.07 C ATOM 591 NH1 ARG A 36 54.899 49.704 -37.423 1.00 1.27 N ATOM 592 NH2 ARG A 36 56.229 50.178 -39.182 1.00 1.76 N ATOM 0 H ARG A 36 55.351 42.457 -36.443 1.00 0.34 H new ATOM 0 HA ARG A 36 57.958 43.764 -37.306 1.00 0.33 H new ATOM 0 HB2 ARG A 36 55.285 44.674 -36.487 1.00 0.37 H new ATOM 0 HB3 ARG A 36 56.480 45.197 -35.318 1.00 0.37 H new ATOM 0 HG2 ARG A 36 57.891 46.080 -37.264 1.00 0.54 H new ATOM 0 HG3 ARG A 36 56.559 45.696 -38.337 1.00 0.54 H new ATOM 0 HD2 ARG A 36 55.044 47.199 -36.924 1.00 0.83 H new ATOM 0 HD3 ARG A 36 56.438 47.644 -35.959 1.00 0.83 H new ATOM 0 HE ARG A 36 57.371 48.052 -38.588 1.00 0.89 H new ATOM 0 HH11 ARG A 36 54.631 49.086 -36.657 1.00 1.27 H new ATOM 0 HH12 ARG A 36 54.389 50.573 -37.580 1.00 1.27 H new ATOM 0 HH21 ARG A 36 57.005 49.932 -39.797 1.00 1.76 H new ATOM 0 HH22 ARG A 36 55.714 51.046 -39.332 1.00 1.76 H new ATOM 606 N GLY A 37 59.016 42.739 -35.287 1.00 0.34 N ATOM 607 CA GLY A 37 59.617 42.216 -34.028 1.00 0.39 C ATOM 608 C GLY A 37 61.103 42.560 -33.945 1.00 0.38 C ATOM 609 O GLY A 37 61.551 43.574 -34.440 1.00 0.44 O ATOM 0 H GLY A 37 59.646 42.798 -36.087 1.00 0.34 H new ATOM 0 HA2 GLY A 37 59.094 42.637 -33.169 1.00 0.39 H new ATOM 0 HA3 GLY A 37 59.487 41.135 -33.981 1.00 0.39 H new ATOM 613 N CYS A 38 61.868 41.721 -33.297 1.00 0.40 N ATOM 614 CA CYS A 38 63.325 41.998 -33.148 1.00 0.41 C ATOM 615 C CYS A 38 64.175 40.948 -33.867 1.00 0.39 C ATOM 616 O CYS A 38 63.800 39.799 -33.985 1.00 0.42 O ATOM 617 CB CYS A 38 63.574 41.912 -31.642 1.00 0.52 C ATOM 618 SG CYS A 38 62.776 43.290 -30.786 1.00 1.14 S ATOM 0 H CYS A 38 61.545 40.855 -32.865 1.00 0.40 H new ATOM 0 HA CYS A 38 63.594 42.962 -33.579 1.00 0.41 H new ATOM 0 HB2 CYS A 38 63.190 40.967 -31.258 1.00 0.52 H new ATOM 0 HB3 CYS A 38 64.646 41.925 -31.444 1.00 0.52 H new ATOM 623 N ILE A 39 65.332 41.339 -34.332 1.00 0.38 N ATOM 624 CA ILE A 39 66.231 40.379 -35.024 1.00 0.39 C ATOM 625 C ILE A 39 67.672 40.630 -34.559 1.00 0.43 C ATOM 626 O ILE A 39 67.979 41.661 -34.002 1.00 0.48 O ATOM 627 CB ILE A 39 66.072 40.700 -36.529 1.00 0.38 C ATOM 628 CG1 ILE A 39 65.065 39.730 -37.155 1.00 0.39 C ATOM 629 CG2 ILE A 39 67.420 40.566 -37.259 1.00 0.43 C ATOM 630 CD1 ILE A 39 65.090 39.860 -38.680 1.00 0.42 C ATOM 0 H ILE A 39 65.692 42.290 -34.260 1.00 0.38 H new ATOM 0 HA ILE A 39 65.994 39.336 -34.815 1.00 0.39 H new ATOM 0 HB ILE A 39 65.717 41.726 -36.628 1.00 0.38 H new ATOM 0 HG12 ILE A 39 65.305 38.707 -36.865 1.00 0.39 H new ATOM 0 HG13 ILE A 39 64.063 39.941 -36.780 1.00 0.39 H new ATOM 0 HG21 ILE A 39 67.286 40.796 -38.316 1.00 0.43 H new ATOM 0 HG22 ILE A 39 68.139 41.260 -36.825 1.00 0.43 H new ATOM 0 HG23 ILE A 39 67.791 39.546 -37.154 1.00 0.43 H new ATOM 0 HD11 ILE A 39 64.371 39.167 -39.116 1.00 0.42 H new ATOM 0 HD12 ILE A 39 64.828 40.880 -38.963 1.00 0.42 H new ATOM 0 HD13 ILE A 39 66.089 39.626 -39.049 1.00 0.42 H new ATOM 642 N ASP A 40 68.556 39.711 -34.814 1.00 0.48 N ATOM 643 CA ASP A 40 69.992 39.914 -34.442 1.00 0.56 C ATOM 644 C ASP A 40 70.746 40.113 -35.745 1.00 0.58 C ATOM 645 O ASP A 40 71.606 40.960 -35.872 1.00 0.67 O ATOM 646 CB ASP A 40 70.488 38.638 -33.735 1.00 0.67 C ATOM 647 CG ASP A 40 69.391 37.568 -33.676 1.00 1.31 C ATOM 648 OD1 ASP A 40 68.294 37.894 -33.259 1.00 1.94 O ATOM 649 OD2 ASP A 40 69.671 36.440 -34.048 1.00 2.02 O ATOM 0 H ASP A 40 68.350 38.820 -35.267 1.00 0.48 H new ATOM 0 HA ASP A 40 70.136 40.767 -33.779 1.00 0.56 H new ATOM 0 HB2 ASP A 40 71.356 38.242 -34.262 1.00 0.67 H new ATOM 0 HB3 ASP A 40 70.813 38.884 -32.724 1.00 0.67 H new ATOM 654 N VAL A 41 70.378 39.343 -36.727 1.00 0.56 N ATOM 655 CA VAL A 41 70.998 39.462 -38.069 1.00 0.63 C ATOM 656 C VAL A 41 69.871 39.573 -39.090 1.00 0.58 C ATOM 657 O VAL A 41 68.847 38.936 -38.955 1.00 0.68 O ATOM 658 CB VAL A 41 71.793 38.174 -38.283 1.00 0.76 C ATOM 659 CG1 VAL A 41 72.831 38.392 -39.384 1.00 1.54 C ATOM 660 CG2 VAL A 41 72.510 37.788 -36.989 1.00 1.57 C ATOM 0 H VAL A 41 69.660 38.623 -36.653 1.00 0.56 H new ATOM 0 HA VAL A 41 71.649 40.331 -38.166 1.00 0.63 H new ATOM 0 HB VAL A 41 71.109 37.376 -38.573 1.00 0.76 H new ATOM 0 HG11 VAL A 41 73.398 37.474 -39.537 1.00 1.54 H new ATOM 0 HG12 VAL A 41 72.326 38.665 -40.311 1.00 1.54 H new ATOM 0 HG13 VAL A 41 73.510 39.193 -39.091 1.00 1.54 H new ATOM 0 HG21 VAL A 41 73.075 36.869 -37.146 1.00 1.57 H new ATOM 0 HG22 VAL A 41 73.191 38.588 -36.698 1.00 1.57 H new ATOM 0 HG23 VAL A 41 71.776 37.631 -36.199 1.00 1.57 H new ATOM 670 N CYS A 42 70.032 40.374 -40.095 1.00 0.72 N ATOM 671 CA CYS A 42 68.940 40.514 -41.101 1.00 0.76 C ATOM 672 C CYS A 42 69.041 39.400 -42.147 1.00 0.76 C ATOM 673 O CYS A 42 69.985 39.360 -42.911 1.00 0.90 O ATOM 674 CB CYS A 42 69.171 41.881 -41.747 1.00 1.00 C ATOM 675 SG CYS A 42 67.686 42.376 -42.655 1.00 1.13 S ATOM 0 H CYS A 42 70.864 40.937 -40.269 1.00 0.72 H new ATOM 0 HA CYS A 42 67.950 40.438 -40.652 1.00 0.76 H new ATOM 0 HB2 CYS A 42 69.407 42.621 -40.983 1.00 1.00 H new ATOM 0 HB3 CYS A 42 70.026 41.837 -42.422 1.00 1.00 H new ATOM 680 N PRO A 43 68.066 38.520 -42.150 1.00 0.70 N ATOM 681 CA PRO A 43 68.059 37.400 -43.115 1.00 0.80 C ATOM 682 C PRO A 43 68.019 37.921 -44.556 1.00 0.89 C ATOM 683 O PRO A 43 68.046 39.112 -44.796 1.00 0.97 O ATOM 684 CB PRO A 43 66.770 36.658 -42.755 1.00 0.80 C ATOM 685 CG PRO A 43 66.089 37.374 -41.580 1.00 0.72 C ATOM 686 CD PRO A 43 66.925 38.599 -41.203 1.00 0.65 C ATOM 0 HA PRO A 43 68.947 36.770 -43.061 1.00 0.80 H new ATOM 0 HB2 PRO A 43 66.101 36.627 -43.615 1.00 0.80 H new ATOM 0 HB3 PRO A 43 66.993 35.625 -42.488 1.00 0.80 H new ATOM 0 HG2 PRO A 43 65.079 37.676 -41.856 1.00 0.72 H new ATOM 0 HG3 PRO A 43 65.999 36.701 -40.728 1.00 0.72 H new ATOM 0 HD2 PRO A 43 66.363 39.525 -41.323 1.00 0.65 H new ATOM 0 HD3 PRO A 43 67.257 38.559 -40.165 1.00 0.65 H new ATOM 694 N LYS A 44 67.955 37.035 -45.517 1.00 1.04 N ATOM 695 CA LYS A 44 67.912 37.479 -46.942 1.00 1.19 C ATOM 696 C LYS A 44 66.461 37.676 -47.396 1.00 1.07 C ATOM 697 O LYS A 44 65.649 36.775 -47.322 1.00 1.52 O ATOM 698 CB LYS A 44 68.568 36.346 -47.731 1.00 1.53 C ATOM 699 CG LYS A 44 70.024 36.179 -47.279 1.00 2.08 C ATOM 700 CD LYS A 44 70.927 36.048 -48.507 1.00 2.77 C ATOM 701 CE LYS A 44 72.396 36.089 -48.071 1.00 3.61 C ATOM 702 NZ LYS A 44 72.882 34.688 -48.219 1.00 4.19 N ATOM 0 H LYS A 44 67.931 36.025 -45.376 1.00 1.04 H new ATOM 0 HA LYS A 44 68.423 38.430 -47.090 1.00 1.19 H new ATOM 0 HB2 LYS A 44 68.020 35.417 -47.576 1.00 1.53 H new ATOM 0 HB3 LYS A 44 68.531 36.564 -48.798 1.00 1.53 H new ATOM 0 HG2 LYS A 44 70.330 37.036 -46.679 1.00 2.08 H new ATOM 0 HG3 LYS A 44 70.121 35.296 -46.647 1.00 2.08 H new ATOM 0 HD2 LYS A 44 70.717 35.113 -49.027 1.00 2.77 H new ATOM 0 HD3 LYS A 44 70.723 36.856 -49.209 1.00 2.77 H new ATOM 0 HE2 LYS A 44 72.973 36.774 -48.692 1.00 3.61 H new ATOM 0 HE3 LYS A 44 72.493 36.433 -47.041 1.00 3.61 H new ATOM 0 HZ1 LYS A 44 73.882 34.636 -47.939 1.00 4.19 H new ATOM 0 HZ2 LYS A 44 72.319 34.059 -47.611 1.00 4.19 H new ATOM 0 HZ3 LYS A 44 72.784 34.390 -49.211 1.00 4.19 H new ATOM 716 N SER A 45 66.131 38.848 -47.858 1.00 1.01 N ATOM 717 CA SER A 45 64.734 39.109 -48.307 1.00 0.93 C ATOM 718 C SER A 45 64.422 38.328 -49.589 1.00 0.94 C ATOM 719 O SER A 45 65.303 37.801 -50.237 1.00 1.20 O ATOM 720 CB SER A 45 64.688 40.610 -48.573 1.00 1.04 C ATOM 721 OG SER A 45 65.443 41.290 -47.575 1.00 1.64 O ATOM 0 H SER A 45 66.769 39.639 -47.945 1.00 1.01 H new ATOM 0 HA SER A 45 63.999 38.796 -47.566 1.00 0.93 H new ATOM 0 HB2 SER A 45 65.092 40.828 -49.562 1.00 1.04 H new ATOM 0 HB3 SER A 45 63.656 40.960 -48.566 1.00 1.04 H new ATOM 0 HG SER A 45 65.416 42.255 -47.745 1.00 1.64 H new ATOM 727 N SER A 46 63.171 38.256 -49.959 1.00 0.84 N ATOM 728 CA SER A 46 62.798 37.514 -51.196 1.00 1.02 C ATOM 729 C SER A 46 61.830 38.354 -52.036 1.00 1.10 C ATOM 730 O SER A 46 61.669 39.537 -51.811 1.00 1.66 O ATOM 731 CB SER A 46 62.123 36.236 -50.703 1.00 1.08 C ATOM 732 OG SER A 46 61.891 35.369 -51.806 1.00 1.49 O ATOM 0 H SER A 46 62.391 38.680 -49.457 1.00 0.84 H new ATOM 0 HA SER A 46 63.659 37.295 -51.828 1.00 1.02 H new ATOM 0 HB2 SER A 46 62.752 35.741 -49.963 1.00 1.08 H new ATOM 0 HB3 SER A 46 61.181 36.476 -50.210 1.00 1.08 H new ATOM 0 HG SER A 46 62.598 35.492 -52.473 1.00 1.49 H new ATOM 738 N LEU A 47 61.196 37.758 -53.010 1.00 1.13 N ATOM 739 CA LEU A 47 60.253 38.534 -53.869 1.00 1.25 C ATOM 740 C LEU A 47 58.963 38.854 -53.114 1.00 0.98 C ATOM 741 O LEU A 47 58.306 39.841 -53.384 1.00 1.23 O ATOM 742 CB LEU A 47 59.959 37.624 -55.064 1.00 1.60 C ATOM 743 CG LEU A 47 60.775 38.088 -56.271 1.00 2.09 C ATOM 744 CD1 LEU A 47 62.165 37.451 -56.217 1.00 2.75 C ATOM 745 CD2 LEU A 47 60.060 37.668 -57.561 1.00 2.50 C ATOM 0 H LEU A 47 61.289 36.771 -53.248 1.00 1.13 H new ATOM 0 HA LEU A 47 60.680 39.489 -54.174 1.00 1.25 H new ATOM 0 HB2 LEU A 47 60.208 36.592 -54.818 1.00 1.60 H new ATOM 0 HB3 LEU A 47 58.895 37.648 -55.300 1.00 1.60 H new ATOM 0 HG LEU A 47 60.875 39.173 -56.253 1.00 2.09 H new ATOM 0 HD11 LEU A 47 62.750 37.780 -57.076 1.00 2.75 H new ATOM 0 HD12 LEU A 47 62.668 37.753 -55.299 1.00 2.75 H new ATOM 0 HD13 LEU A 47 62.069 36.365 -56.238 1.00 2.75 H new ATOM 0 HD21 LEU A 47 60.640 37.998 -58.423 1.00 2.50 H new ATOM 0 HD22 LEU A 47 59.960 36.583 -57.585 1.00 2.50 H new ATOM 0 HD23 LEU A 47 59.071 38.124 -57.594 1.00 2.50 H new ATOM 757 N LEU A 48 58.579 38.029 -52.181 1.00 0.79 N ATOM 758 CA LEU A 48 57.314 38.298 -51.437 1.00 0.85 C ATOM 759 C LEU A 48 57.582 38.509 -49.941 1.00 0.71 C ATOM 760 O LEU A 48 56.794 39.114 -49.247 1.00 0.92 O ATOM 761 CB LEU A 48 56.444 37.065 -51.675 1.00 1.16 C ATOM 762 CG LEU A 48 57.288 35.798 -51.538 1.00 1.67 C ATOM 763 CD1 LEU A 48 56.413 34.664 -51.003 1.00 2.36 C ATOM 764 CD2 LEU A 48 57.846 35.410 -52.910 1.00 2.47 C ATOM 0 H LEU A 48 59.081 37.186 -51.902 1.00 0.79 H new ATOM 0 HA LEU A 48 56.828 39.211 -51.781 1.00 0.85 H new ATOM 0 HB2 LEU A 48 55.623 37.045 -50.958 1.00 1.16 H new ATOM 0 HB3 LEU A 48 55.999 37.110 -52.669 1.00 1.16 H new ATOM 0 HG LEU A 48 58.113 35.978 -50.848 1.00 1.67 H new ATOM 0 HD11 LEU A 48 57.011 33.758 -50.904 1.00 2.36 H new ATOM 0 HD12 LEU A 48 56.012 34.943 -50.028 1.00 2.36 H new ATOM 0 HD13 LEU A 48 55.591 34.482 -51.695 1.00 2.36 H new ATOM 0 HD21 LEU A 48 58.449 34.507 -52.816 1.00 2.47 H new ATOM 0 HD22 LEU A 48 57.022 35.226 -53.599 1.00 2.47 H new ATOM 0 HD23 LEU A 48 58.465 36.221 -53.293 1.00 2.47 H new ATOM 776 N VAL A 49 58.684 38.032 -49.437 1.00 0.54 N ATOM 777 CA VAL A 49 58.972 38.235 -47.989 1.00 0.49 C ATOM 778 C VAL A 49 60.127 39.243 -47.830 1.00 0.42 C ATOM 779 O VAL A 49 61.263 38.963 -48.158 1.00 0.58 O ATOM 780 CB VAL A 49 59.315 36.830 -47.456 1.00 0.65 C ATOM 781 CG1 VAL A 49 60.829 36.608 -47.391 1.00 0.99 C ATOM 782 CG2 VAL A 49 58.720 36.661 -46.056 1.00 1.13 C ATOM 0 H VAL A 49 59.392 37.515 -49.958 1.00 0.54 H new ATOM 0 HA VAL A 49 58.138 38.657 -47.429 1.00 0.49 H new ATOM 0 HB VAL A 49 58.892 36.095 -48.141 1.00 0.65 H new ATOM 0 HG11 VAL A 49 61.034 35.607 -47.011 1.00 0.99 H new ATOM 0 HG12 VAL A 49 61.255 36.711 -48.389 1.00 0.99 H new ATOM 0 HG13 VAL A 49 61.277 37.347 -46.727 1.00 0.99 H new ATOM 0 HG21 VAL A 49 58.961 35.668 -45.676 1.00 1.13 H new ATOM 0 HG22 VAL A 49 59.138 37.416 -45.390 1.00 1.13 H new ATOM 0 HG23 VAL A 49 57.637 36.778 -46.104 1.00 1.13 H new ATOM 792 N LYS A 50 59.839 40.427 -47.352 1.00 0.40 N ATOM 793 CA LYS A 50 60.923 41.448 -47.201 1.00 0.42 C ATOM 794 C LYS A 50 60.879 42.088 -45.817 1.00 0.44 C ATOM 795 O LYS A 50 59.934 42.768 -45.477 1.00 0.55 O ATOM 796 CB LYS A 50 60.630 42.513 -48.257 1.00 0.57 C ATOM 797 CG LYS A 50 61.911 43.282 -48.579 1.00 1.02 C ATOM 798 CD LYS A 50 61.600 44.373 -49.604 1.00 1.41 C ATOM 799 CE LYS A 50 61.965 43.876 -51.006 1.00 1.74 C ATOM 800 NZ LYS A 50 62.906 44.898 -51.545 1.00 2.40 N ATOM 0 H LYS A 50 58.909 40.730 -47.062 1.00 0.40 H new ATOM 0 HA LYS A 50 61.907 40.995 -47.321 1.00 0.42 H new ATOM 0 HB2 LYS A 50 60.238 42.046 -49.160 1.00 0.57 H new ATOM 0 HB3 LYS A 50 59.864 43.198 -47.894 1.00 0.57 H new ATOM 0 HG2 LYS A 50 62.321 43.725 -47.671 1.00 1.02 H new ATOM 0 HG3 LYS A 50 62.668 42.603 -48.972 1.00 1.02 H new ATOM 0 HD2 LYS A 50 60.543 44.634 -49.563 1.00 1.41 H new ATOM 0 HD3 LYS A 50 62.161 45.278 -49.370 1.00 1.41 H new ATOM 0 HE2 LYS A 50 62.432 42.892 -50.967 1.00 1.74 H new ATOM 0 HE3 LYS A 50 61.080 43.784 -51.635 1.00 1.74 H new ATOM 0 HZ1 LYS A 50 63.201 44.626 -52.505 1.00 2.40 H new ATOM 0 HZ2 LYS A 50 62.432 45.823 -51.577 1.00 2.40 H new ATOM 0 HZ3 LYS A 50 63.742 44.959 -50.930 1.00 2.40 H new ATOM 814 N TYR A 51 61.902 41.899 -45.025 1.00 0.44 N ATOM 815 CA TYR A 51 61.911 42.520 -43.668 1.00 0.52 C ATOM 816 C TYR A 51 63.047 43.531 -43.545 1.00 0.45 C ATOM 817 O TYR A 51 64.179 43.253 -43.885 1.00 0.59 O ATOM 818 CB TYR A 51 62.123 41.383 -42.656 1.00 0.73 C ATOM 819 CG TYR A 51 62.810 40.198 -43.303 1.00 0.50 C ATOM 820 CD1 TYR A 51 62.049 39.236 -43.968 1.00 0.69 C ATOM 821 CD2 TYR A 51 64.199 40.063 -43.235 1.00 0.82 C ATOM 822 CE1 TYR A 51 62.667 38.138 -44.567 1.00 0.76 C ATOM 823 CE2 TYR A 51 64.823 38.963 -43.835 1.00 1.19 C ATOM 824 CZ TYR A 51 64.054 37.998 -44.503 1.00 1.05 C ATOM 825 OH TYR A 51 64.664 36.913 -45.097 1.00 1.47 O ATOM 0 H TYR A 51 62.726 41.345 -45.257 1.00 0.44 H new ATOM 0 HA TYR A 51 60.974 43.047 -43.486 1.00 0.52 H new ATOM 0 HB2 TYR A 51 62.723 41.743 -41.820 1.00 0.73 H new ATOM 0 HB3 TYR A 51 61.162 41.071 -42.248 1.00 0.73 H new ATOM 0 HD1 TYR A 51 60.975 39.342 -44.019 1.00 0.69 H new ATOM 0 HD2 TYR A 51 64.790 40.806 -42.720 1.00 0.82 H new ATOM 0 HE1 TYR A 51 62.072 37.397 -45.080 1.00 0.76 H new ATOM 0 HE2 TYR A 51 65.897 38.857 -43.784 1.00 1.19 H new ATOM 0 HH TYR A 51 64.480 36.921 -46.060 1.00 1.47 H new ATOM 835 N VAL A 52 62.760 44.696 -43.036 1.00 0.44 N ATOM 836 CA VAL A 52 63.830 45.714 -42.864 1.00 0.49 C ATOM 837 C VAL A 52 64.454 45.541 -41.481 1.00 0.43 C ATOM 838 O VAL A 52 63.754 45.424 -40.490 1.00 0.56 O ATOM 839 CB VAL A 52 63.129 47.067 -42.970 1.00 0.69 C ATOM 840 CG1 VAL A 52 64.077 48.169 -42.490 1.00 1.02 C ATOM 841 CG2 VAL A 52 62.732 47.324 -44.426 1.00 0.82 C ATOM 0 H VAL A 52 61.831 44.986 -42.732 1.00 0.44 H new ATOM 0 HA VAL A 52 64.623 45.624 -43.606 1.00 0.49 H new ATOM 0 HB VAL A 52 62.233 47.065 -42.349 1.00 0.69 H new ATOM 0 HG11 VAL A 52 63.579 49.136 -42.565 1.00 1.02 H new ATOM 0 HG12 VAL A 52 64.355 47.983 -41.453 1.00 1.02 H new ATOM 0 HG13 VAL A 52 64.973 48.174 -43.110 1.00 1.02 H new ATOM 0 HG21 VAL A 52 62.232 48.289 -44.502 1.00 0.82 H new ATOM 0 HG22 VAL A 52 63.625 47.328 -45.051 1.00 0.82 H new ATOM 0 HG23 VAL A 52 62.056 46.538 -44.763 1.00 0.82 H new ATOM 851 N CYS A 53 65.753 45.502 -41.401 1.00 0.44 N ATOM 852 CA CYS A 53 66.392 45.315 -40.069 1.00 0.47 C ATOM 853 C CYS A 53 67.308 46.488 -39.724 1.00 0.46 C ATOM 854 O CYS A 53 68.107 46.930 -40.526 1.00 0.68 O ATOM 855 CB CYS A 53 67.205 44.021 -40.166 1.00 0.73 C ATOM 856 SG CYS A 53 66.349 42.806 -41.205 1.00 1.39 S ATOM 0 H CYS A 53 66.394 45.590 -42.189 1.00 0.44 H new ATOM 0 HA CYS A 53 65.639 45.263 -39.283 1.00 0.47 H new ATOM 0 HB2 CYS A 53 68.190 44.234 -40.582 1.00 0.73 H new ATOM 0 HB3 CYS A 53 67.363 43.609 -39.169 1.00 0.73 H new ATOM 861 N CYS A 54 67.191 46.987 -38.525 1.00 0.39 N ATOM 862 CA CYS A 54 68.051 48.136 -38.098 1.00 0.51 C ATOM 863 C CYS A 54 68.668 47.848 -36.727 1.00 0.48 C ATOM 864 O CYS A 54 68.029 47.282 -35.875 1.00 0.46 O ATOM 865 CB CYS A 54 67.106 49.343 -38.022 1.00 0.68 C ATOM 866 SG CYS A 54 65.505 48.845 -37.335 1.00 1.08 S ATOM 0 H CYS A 54 66.537 46.651 -37.818 1.00 0.39 H new ATOM 0 HA CYS A 54 68.875 48.313 -38.789 1.00 0.51 H new ATOM 0 HB2 CYS A 54 67.549 50.122 -37.402 1.00 0.68 H new ATOM 0 HB3 CYS A 54 66.967 49.768 -39.016 1.00 0.68 H new ATOM 871 N ASN A 55 69.897 48.248 -36.505 1.00 0.52 N ATOM 872 CA ASN A 55 70.556 47.987 -35.182 1.00 0.55 C ATOM 873 C ASN A 55 70.285 49.144 -34.240 1.00 0.54 C ATOM 874 O ASN A 55 71.163 49.898 -33.874 1.00 0.61 O ATOM 875 CB ASN A 55 72.053 47.899 -35.495 1.00 0.67 C ATOM 876 CG ASN A 55 72.663 46.692 -34.783 1.00 1.48 C ATOM 877 OD1 ASN A 55 73.099 45.689 -35.492 1.00 2.23 O flip ATOM 878 ND2 ASN A 55 72.746 46.662 -33.570 1.00 2.32 N flip ATOM 0 H ASN A 55 70.475 48.745 -37.183 1.00 0.52 H new ATOM 0 HA ASN A 55 70.186 47.081 -34.703 1.00 0.55 H new ATOM 0 HB2 ASN A 55 72.204 47.812 -36.571 1.00 0.67 H new ATOM 0 HB3 ASN A 55 72.555 48.812 -35.176 1.00 0.67 H new ATOM 0 HD21 ASN A 55 72.405 47.447 -33.016 1.00 2.32 H new ATOM 0 HD22 ASN A 55 73.157 45.852 -33.107 1.00 2.32 H new ATOM 885 N THR A 56 69.059 49.277 -33.851 1.00 0.49 N ATOM 886 CA THR A 56 68.686 50.384 -32.931 1.00 0.50 C ATOM 887 C THR A 56 67.502 49.978 -32.056 1.00 0.48 C ATOM 888 O THR A 56 67.106 48.831 -32.014 1.00 0.57 O ATOM 889 CB THR A 56 68.309 51.543 -33.856 1.00 0.54 C ATOM 890 OG1 THR A 56 67.780 51.021 -35.065 1.00 1.15 O ATOM 891 CG2 THR A 56 69.555 52.372 -34.164 1.00 1.16 C ATOM 0 H THR A 56 68.291 48.666 -34.129 1.00 0.49 H new ATOM 0 HA THR A 56 69.494 50.649 -32.249 1.00 0.50 H new ATOM 0 HB THR A 56 67.564 52.173 -33.371 1.00 0.54 H new ATOM 0 HG1 THR A 56 67.308 50.182 -34.880 1.00 1.15 H new ATOM 0 HG21 THR A 56 69.289 53.198 -34.823 1.00 1.16 H new ATOM 0 HG22 THR A 56 69.968 52.767 -33.236 1.00 1.16 H new ATOM 0 HG23 THR A 56 70.299 51.743 -34.653 1.00 1.16 H new ATOM 899 N ASP A 57 66.912 50.930 -31.392 1.00 0.58 N ATOM 900 CA ASP A 57 65.722 50.634 -30.552 1.00 0.60 C ATOM 901 C ASP A 57 64.512 51.339 -31.171 1.00 0.59 C ATOM 902 O ASP A 57 64.580 52.500 -31.521 1.00 0.72 O ATOM 903 CB ASP A 57 66.040 51.211 -29.173 1.00 0.71 C ATOM 904 CG ASP A 57 64.880 50.910 -28.224 1.00 0.95 C ATOM 905 OD1 ASP A 57 64.178 49.945 -28.473 1.00 1.70 O ATOM 906 OD2 ASP A 57 64.713 51.649 -27.268 1.00 1.47 O ATOM 0 H ASP A 57 67.205 51.907 -31.396 1.00 0.58 H new ATOM 0 HA ASP A 57 65.498 49.570 -30.483 1.00 0.60 H new ATOM 0 HB2 ASP A 57 66.963 50.777 -28.788 1.00 0.71 H new ATOM 0 HB3 ASP A 57 66.199 52.287 -29.243 1.00 0.71 H new ATOM 911 N ARG A 58 63.416 50.652 -31.339 1.00 0.56 N ATOM 912 CA ARG A 58 62.233 51.308 -31.965 1.00 0.61 C ATOM 913 C ARG A 58 62.634 51.833 -33.345 1.00 0.60 C ATOM 914 O ARG A 58 62.338 52.957 -33.702 1.00 0.87 O ATOM 915 CB ARG A 58 61.880 52.474 -31.038 1.00 0.73 C ATOM 916 CG ARG A 58 60.843 52.032 -30.003 1.00 0.93 C ATOM 917 CD ARG A 58 59.514 51.740 -30.704 1.00 1.16 C ATOM 918 NE ARG A 58 58.973 53.079 -31.064 1.00 1.10 N ATOM 919 CZ ARG A 58 58.149 53.690 -30.257 1.00 1.34 C ATOM 920 NH1 ARG A 58 58.606 54.314 -29.206 1.00 1.91 N ATOM 921 NH2 ARG A 58 56.867 53.675 -30.502 1.00 1.52 N ATOM 0 H ARG A 58 63.288 49.676 -31.073 1.00 0.56 H new ATOM 0 HA ARG A 58 61.390 50.629 -32.091 1.00 0.61 H new ATOM 0 HB2 ARG A 58 62.778 52.832 -30.534 1.00 0.73 H new ATOM 0 HB3 ARG A 58 61.489 53.307 -31.622 1.00 0.73 H new ATOM 0 HG2 ARG A 58 61.193 51.143 -29.479 1.00 0.93 H new ATOM 0 HG3 ARG A 58 60.707 52.811 -29.253 1.00 0.93 H new ATOM 0 HD2 ARG A 58 59.661 51.122 -31.589 1.00 1.16 H new ATOM 0 HD3 ARG A 58 58.831 51.200 -30.048 1.00 1.16 H new ATOM 0 HE ARG A 58 59.246 53.520 -31.942 1.00 1.10 H new ATOM 0 HH11 ARG A 58 59.608 54.325 -29.015 1.00 1.91 H new ATOM 0 HH12 ARG A 58 57.961 54.791 -28.576 1.00 1.91 H new ATOM 0 HH21 ARG A 58 56.510 53.186 -31.323 1.00 1.52 H new ATOM 0 HH22 ARG A 58 56.222 54.152 -29.872 1.00 1.52 H new ATOM 935 N CYS A 59 63.325 51.035 -34.113 1.00 0.44 N ATOM 936 CA CYS A 59 63.769 51.496 -35.459 1.00 0.47 C ATOM 937 C CYS A 59 63.057 50.722 -36.579 1.00 0.60 C ATOM 938 O CYS A 59 63.515 50.694 -37.706 1.00 1.14 O ATOM 939 CB CYS A 59 65.274 51.221 -35.484 1.00 0.42 C ATOM 940 SG CYS A 59 65.570 49.438 -35.406 1.00 0.84 S ATOM 0 H CYS A 59 63.601 50.084 -33.867 1.00 0.44 H new ATOM 0 HA CYS A 59 63.534 52.547 -35.626 1.00 0.47 H new ATOM 0 HB2 CYS A 59 65.714 51.633 -36.392 1.00 0.42 H new ATOM 0 HB3 CYS A 59 65.758 51.717 -34.643 1.00 0.42 H new ATOM 945 N ASN A 60 61.937 50.108 -36.293 1.00 0.52 N ATOM 946 CA ASN A 60 61.208 49.359 -37.363 1.00 0.55 C ATOM 947 C ASN A 60 59.701 49.631 -37.270 1.00 0.71 C ATOM 948 O ASN A 60 58.939 48.687 -37.398 1.00 1.39 O ATOM 949 CB ASN A 60 61.512 47.873 -37.119 1.00 0.41 C ATOM 950 CG ASN A 60 60.609 47.318 -36.012 1.00 0.36 C ATOM 951 OD1 ASN A 60 60.321 48.002 -35.049 1.00 0.43 O ATOM 952 ND2 ASN A 60 60.149 46.097 -36.106 1.00 0.40 N ATOM 953 OXT ASN A 60 59.338 50.779 -37.074 1.00 1.25 O ATOM 0 H ASN A 60 61.498 50.092 -35.372 1.00 0.52 H new ATOM 0 HA ASN A 60 61.525 49.667 -38.359 1.00 0.55 H new ATOM 0 HB2 ASN A 60 61.360 47.308 -38.039 1.00 0.41 H new ATOM 0 HB3 ASN A 60 62.558 47.750 -36.839 1.00 0.41 H new ATOM 0 HD21 ASN A 60 59.550 45.720 -35.372 1.00 0.40 H new ATOM 0 HD22 ASN A 60 60.390 45.522 -36.913 1.00 0.40 H new