USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 337 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 29 THR OG1 : rot -26:sc= 0.533 USER MOD Set 1.2: A 31 SER OG : rot 66:sc= 0.519 USER MOD Set 2.1: A 27 LYS NZ :NH3+ -120:sc= 1.12 (180deg=-1.28) USER MOD Set 2.2: A 30 SER OG : rot -52:sc= 0.458 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -1.21 K(o=-1.2,f=0.69) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -32:sc= 0.232 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.129 USER MOD Single : A 22 ASN : amide:sc= -1.81! K(o=-1.8!,f=-0.5) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.864 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.3 USER MOD Single : A 37 TYR OH : rot 180:sc= 0.128 USER MOD Single : A 45 ASN : amide:sc= 0.0793 K(o=0.079,f=-0.5) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0156 USER MOD Single : A 56 THR OG1 : rot 140:sc= 0 USER MOD Single : A 59 THR OG1 : rot -110:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 44 N ASP A 4 11.878 -4.357 4.565 1.00 1.13 N ATOM 45 CA ASP A 4 11.035 -5.121 5.472 1.00 1.09 C ATOM 46 C ASP A 4 9.801 -5.559 4.702 1.00 0.93 C ATOM 47 O ASP A 4 9.783 -5.493 3.473 1.00 1.22 O ATOM 48 CB ASP A 4 10.624 -4.262 6.677 1.00 1.25 C ATOM 49 CG ASP A 4 10.111 -5.058 7.867 1.00 1.14 C ATOM 50 OD1 ASP A 4 8.920 -5.422 7.878 1.00 1.31 O ATOM 51 OD2 ASP A 4 10.912 -5.353 8.775 1.00 1.28 O ATOM 0 HA ASP A 4 11.580 -5.987 5.848 1.00 1.09 H new ATOM 0 HB2 ASP A 4 11.481 -3.668 6.994 1.00 1.25 H new ATOM 0 HB3 ASP A 4 9.850 -3.562 6.362 1.00 1.25 H new ATOM 56 N TYR A 5 8.769 -5.956 5.405 1.00 0.75 N ATOM 57 CA TYR A 5 7.518 -6.320 4.769 1.00 0.60 C ATOM 58 C TYR A 5 6.728 -5.060 4.455 1.00 0.61 C ATOM 59 O TYR A 5 5.900 -5.042 3.551 1.00 0.64 O ATOM 60 CB TYR A 5 6.689 -7.242 5.660 1.00 0.61 C ATOM 61 CG TYR A 5 7.377 -8.542 6.014 1.00 0.74 C ATOM 62 CD1 TYR A 5 7.379 -9.613 5.129 1.00 0.81 C ATOM 63 CD2 TYR A 5 8.031 -8.693 7.230 1.00 1.09 C ATOM 64 CE1 TYR A 5 8.013 -10.798 5.447 1.00 1.04 C ATOM 65 CE2 TYR A 5 8.667 -9.874 7.554 1.00 1.36 C ATOM 66 CZ TYR A 5 8.627 -10.937 6.666 1.00 1.27 C ATOM 67 OH TYR A 5 9.287 -12.101 6.980 1.00 1.58 O ATOM 0 H TYR A 5 8.767 -6.037 6.422 1.00 0.75 H new ATOM 0 HA TYR A 5 7.744 -6.858 3.848 1.00 0.60 H new ATOM 0 HB2 TYR A 5 6.440 -6.713 6.580 1.00 0.61 H new ATOM 0 HB3 TYR A 5 5.748 -7.466 5.157 1.00 0.61 H new ATOM 0 HD1 TYR A 5 6.877 -9.517 4.178 1.00 0.81 H new ATOM 0 HD2 TYR A 5 8.042 -7.873 7.933 1.00 1.09 H new ATOM 0 HE1 TYR A 5 8.025 -11.613 4.738 1.00 1.04 H new ATOM 0 HE2 TYR A 5 9.192 -9.969 8.493 1.00 1.36 H new ATOM 0 HH TYR A 5 9.665 -12.030 7.881 1.00 1.58 H new ATOM 77 N ARG A 6 7.039 -3.997 5.191 1.00 0.70 N ATOM 78 CA ARG A 6 6.361 -2.707 5.053 1.00 0.76 C ATOM 79 C ARG A 6 6.483 -2.143 3.635 1.00 0.74 C ATOM 80 O ARG A 6 5.763 -1.222 3.262 1.00 0.87 O ATOM 81 CB ARG A 6 6.936 -1.710 6.059 1.00 0.92 C ATOM 82 CG ARG A 6 8.391 -1.371 5.795 1.00 0.99 C ATOM 83 CD ARG A 6 8.909 -0.291 6.734 1.00 1.23 C ATOM 84 NE ARG A 6 9.023 -0.756 8.118 1.00 1.97 N ATOM 85 CZ ARG A 6 9.184 0.057 9.163 1.00 2.35 C ATOM 86 NH1 ARG A 6 9.230 1.371 8.987 1.00 2.13 N ATOM 87 NH2 ARG A 6 9.318 -0.447 10.379 1.00 3.18 N ATOM 0 H ARG A 6 7.770 -4.003 5.902 1.00 0.70 H new ATOM 0 HA ARG A 6 5.302 -2.868 5.253 1.00 0.76 H new ATOM 0 HB2 ARG A 6 6.345 -0.794 6.032 1.00 0.92 H new ATOM 0 HB3 ARG A 6 6.841 -2.121 7.064 1.00 0.92 H new ATOM 0 HG2 ARG A 6 8.998 -2.269 5.907 1.00 0.99 H new ATOM 0 HG3 ARG A 6 8.503 -1.038 4.763 1.00 0.99 H new ATOM 0 HD2 ARG A 6 9.885 0.049 6.387 1.00 1.23 H new ATOM 0 HD3 ARG A 6 8.240 0.569 6.697 1.00 1.23 H new ATOM 0 HE ARG A 6 8.977 -1.760 8.293 1.00 1.97 H new ATOM 0 HH11 ARG A 6 9.142 1.763 8.050 1.00 2.13 H new ATOM 0 HH12 ARG A 6 9.353 1.989 9.789 1.00 2.13 H new ATOM 0 HH21 ARG A 6 9.298 -1.457 10.517 1.00 3.18 H new ATOM 0 HH22 ARG A 6 9.441 0.175 11.178 1.00 3.18 H new ATOM 101 N CYS A 7 7.407 -2.690 2.859 1.00 0.64 N ATOM 102 CA CYS A 7 7.592 -2.271 1.477 1.00 0.62 C ATOM 103 C CYS A 7 7.012 -3.306 0.517 1.00 0.69 C ATOM 104 O CYS A 7 6.514 -2.964 -0.554 1.00 0.92 O ATOM 105 CB CYS A 7 9.082 -2.046 1.201 1.00 0.64 C ATOM 106 SG CYS A 7 9.516 -1.706 -0.540 1.00 0.61 S ATOM 0 H CYS A 7 8.042 -3.427 3.164 1.00 0.64 H new ATOM 0 HA CYS A 7 7.059 -1.334 1.317 1.00 0.62 H new ATOM 0 HB2 CYS A 7 9.425 -1.211 1.812 1.00 0.64 H new ATOM 0 HB3 CYS A 7 9.632 -2.928 1.529 1.00 0.64 H new ATOM 111 N GLN A 8 7.063 -4.571 0.905 1.00 0.76 N ATOM 112 CA GLN A 8 6.555 -5.639 0.058 1.00 0.92 C ATOM 113 C GLN A 8 5.142 -6.042 0.474 1.00 0.97 C ATOM 114 O GLN A 8 4.182 -5.406 0.043 1.00 1.43 O ATOM 115 CB GLN A 8 7.511 -6.842 0.046 1.00 1.02 C ATOM 116 CG GLN A 8 7.979 -7.298 1.421 1.00 0.84 C ATOM 117 CD GLN A 8 8.921 -8.486 1.352 1.00 1.17 C ATOM 118 OE1 GLN A 8 8.988 -9.290 2.280 1.00 1.77 O ATOM 119 NE2 GLN A 8 9.639 -8.618 0.248 1.00 1.57 N ATOM 0 H GLN A 8 7.449 -4.882 1.796 1.00 0.76 H new ATOM 0 HA GLN A 8 6.499 -5.262 -0.963 1.00 0.92 H new ATOM 0 HB2 GLN A 8 7.016 -7.677 -0.449 1.00 1.02 H new ATOM 0 HB3 GLN A 8 8.385 -6.588 -0.554 1.00 1.02 H new ATOM 0 HG2 GLN A 8 8.480 -6.470 1.923 1.00 0.84 H new ATOM 0 HG3 GLN A 8 7.112 -7.561 2.027 1.00 0.84 H new ATOM 0 HE21 GLN A 8 9.555 -7.930 -0.500 1.00 1.57 H new ATOM 0 HE22 GLN A 8 10.276 -9.408 0.145 1.00 1.57 H new ATOM 128 N LEU A 9 5.021 -7.076 1.314 1.00 0.85 N ATOM 129 CA LEU A 9 3.721 -7.572 1.766 1.00 0.98 C ATOM 130 C LEU A 9 2.767 -7.760 0.586 1.00 1.06 C ATOM 131 O LEU A 9 3.194 -8.018 -0.543 1.00 1.30 O ATOM 132 CB LEU A 9 3.118 -6.619 2.809 1.00 1.22 C ATOM 133 CG LEU A 9 3.606 -6.827 4.244 1.00 1.55 C ATOM 134 CD1 LEU A 9 2.971 -5.806 5.175 1.00 1.99 C ATOM 135 CD2 LEU A 9 3.295 -8.241 4.710 1.00 1.79 C ATOM 0 H LEU A 9 5.816 -7.588 1.696 1.00 0.85 H new ATOM 0 HA LEU A 9 3.870 -8.545 2.233 1.00 0.98 H new ATOM 0 HB2 LEU A 9 3.340 -5.594 2.512 1.00 1.22 H new ATOM 0 HB3 LEU A 9 2.034 -6.728 2.792 1.00 1.22 H new ATOM 0 HG LEU A 9 4.687 -6.687 4.266 1.00 1.55 H new ATOM 0 HD11 LEU A 9 3.329 -5.968 6.192 1.00 1.99 H new ATOM 0 HD12 LEU A 9 3.241 -4.801 4.851 1.00 1.99 H new ATOM 0 HD13 LEU A 9 1.887 -5.916 5.150 1.00 1.99 H new ATOM 0 HD21 LEU A 9 3.648 -8.373 5.733 1.00 1.79 H new ATOM 0 HD22 LEU A 9 2.218 -8.408 4.674 1.00 1.79 H new ATOM 0 HD23 LEU A 9 3.795 -8.957 4.058 1.00 1.79 H new ATOM 147 N SER A 10 1.482 -7.679 0.858 1.00 1.32 N ATOM 148 CA SER A 10 0.482 -7.723 -0.177 1.00 1.64 C ATOM 149 C SER A 10 -0.501 -6.585 0.028 1.00 1.14 C ATOM 150 O SER A 10 -0.631 -6.073 1.137 1.00 1.14 O ATOM 151 CB SER A 10 -0.248 -9.062 -0.124 1.00 2.35 C ATOM 152 OG SER A 10 -0.824 -9.279 1.155 1.00 2.44 O ATOM 0 H SER A 10 1.106 -7.581 1.801 1.00 1.32 H new ATOM 0 HA SER A 10 0.956 -7.616 -1.153 1.00 1.64 H new ATOM 0 HB2 SER A 10 -1.027 -9.086 -0.886 1.00 2.35 H new ATOM 0 HB3 SER A 10 0.448 -9.869 -0.355 1.00 2.35 H new ATOM 0 HG SER A 10 -1.287 -10.143 1.163 1.00 2.44 H new ATOM 158 N ARG A 11 -1.165 -6.170 -1.038 1.00 0.86 N ATOM 159 CA ARG A 11 -2.304 -5.274 -0.912 1.00 0.60 C ATOM 160 C ARG A 11 -3.501 -6.099 -0.446 1.00 1.01 C ATOM 161 O ARG A 11 -3.329 -7.232 0.008 1.00 1.95 O ATOM 162 CB ARG A 11 -2.620 -4.583 -2.235 1.00 0.47 C ATOM 163 CG ARG A 11 -2.750 -5.547 -3.381 1.00 0.68 C ATOM 164 CD ARG A 11 -1.433 -5.733 -4.117 1.00 0.82 C ATOM 165 NE ARG A 11 -1.346 -7.039 -4.764 1.00 1.15 N ATOM 166 CZ ARG A 11 -0.727 -7.259 -5.921 1.00 1.22 C ATOM 167 NH1 ARG A 11 -0.210 -6.247 -6.607 1.00 1.36 N ATOM 168 NH2 ARG A 11 -0.652 -8.490 -6.406 1.00 1.59 N ATOM 0 H ARG A 11 -0.937 -6.437 -1.996 1.00 0.86 H new ATOM 0 HA ARG A 11 -2.072 -4.491 -0.190 1.00 0.60 H new ATOM 0 HB2 ARG A 11 -3.548 -4.020 -2.133 1.00 0.47 H new ATOM 0 HB3 ARG A 11 -1.834 -3.863 -2.460 1.00 0.47 H new ATOM 0 HG2 ARG A 11 -3.096 -6.511 -3.007 1.00 0.68 H new ATOM 0 HG3 ARG A 11 -3.507 -5.184 -4.077 1.00 0.68 H new ATOM 0 HD2 ARG A 11 -1.323 -4.949 -4.867 1.00 0.82 H new ATOM 0 HD3 ARG A 11 -0.607 -5.621 -3.415 1.00 0.82 H new ATOM 0 HE ARG A 11 -1.788 -7.833 -4.300 1.00 1.15 H new ATOM 0 HH11 ARG A 11 -0.286 -5.295 -6.248 1.00 1.36 H new ATOM 0 HH12 ARG A 11 0.264 -6.421 -7.493 1.00 1.36 H new ATOM 0 HH21 ARG A 11 -1.068 -9.267 -5.892 1.00 1.59 H new ATOM 0 HH22 ARG A 11 -0.178 -8.661 -7.293 1.00 1.59 H new ATOM 271 N SER A 19 -16.054 2.401 0.102 1.00 1.01 N ATOM 272 CA SER A 19 -14.963 2.951 -0.680 1.00 0.80 C ATOM 273 C SER A 19 -14.390 4.226 -0.064 1.00 0.84 C ATOM 274 O SER A 19 -15.002 4.854 0.800 1.00 1.18 O ATOM 275 CB SER A 19 -15.446 3.213 -2.100 1.00 0.86 C ATOM 276 OG SER A 19 -16.676 3.919 -2.110 1.00 1.02 O ATOM 0 HA SER A 19 -14.154 2.220 -0.691 1.00 0.80 H new ATOM 0 HB2 SER A 19 -14.693 3.785 -2.642 1.00 0.86 H new ATOM 0 HB3 SER A 19 -15.565 2.265 -2.625 1.00 0.86 H new ATOM 0 HG SER A 19 -17.206 3.664 -1.326 1.00 1.02 H new ATOM 282 N PHE A 20 -13.202 4.575 -0.534 1.00 0.78 N ATOM 283 CA PHE A 20 -12.457 5.745 -0.094 1.00 0.93 C ATOM 284 C PHE A 20 -11.277 5.876 -1.041 1.00 0.85 C ATOM 285 O PHE A 20 -11.349 5.403 -2.171 1.00 1.66 O ATOM 286 CB PHE A 20 -11.975 5.565 1.349 1.00 1.06 C ATOM 287 CG PHE A 20 -11.573 6.835 2.049 1.00 1.51 C ATOM 288 CD1 PHE A 20 -12.503 7.838 2.281 1.00 2.13 C ATOM 289 CD2 PHE A 20 -10.266 7.032 2.461 1.00 1.83 C ATOM 290 CE1 PHE A 20 -12.137 9.010 2.913 1.00 2.78 C ATOM 291 CE2 PHE A 20 -9.893 8.202 3.092 1.00 2.48 C ATOM 292 CZ PHE A 20 -10.835 9.170 3.364 1.00 2.89 C ATOM 0 H PHE A 20 -12.716 4.037 -1.252 1.00 0.78 H new ATOM 0 HA PHE A 20 -13.078 6.640 -0.111 1.00 0.93 H new ATOM 0 HB2 PHE A 20 -12.768 5.087 1.924 1.00 1.06 H new ATOM 0 HB3 PHE A 20 -11.125 4.883 1.350 1.00 1.06 H new ATOM 0 HD1 PHE A 20 -13.526 7.700 1.963 1.00 2.13 H new ATOM 0 HD2 PHE A 20 -9.530 6.261 2.287 1.00 1.83 H new ATOM 0 HE1 PHE A 20 -12.861 9.798 3.055 1.00 2.78 H new ATOM 0 HE2 PHE A 20 -8.862 8.359 3.373 1.00 2.48 H new ATOM 0 HZ PHE A 20 -10.561 10.050 3.926 1.00 2.89 H new ATOM 302 N THR A 21 -10.202 6.489 -0.602 1.00 0.73 N ATOM 303 CA THR A 21 -8.993 6.551 -1.412 1.00 0.54 C ATOM 304 C THR A 21 -7.751 6.685 -0.544 1.00 0.43 C ATOM 305 O THR A 21 -7.407 7.772 -0.072 1.00 0.56 O ATOM 306 CB THR A 21 -9.001 7.708 -2.421 1.00 0.65 C ATOM 307 OG1 THR A 21 -10.259 7.776 -3.109 1.00 0.84 O ATOM 308 CG2 THR A 21 -7.889 7.512 -3.437 1.00 0.58 C ATOM 0 H THR A 21 -10.133 6.951 0.305 1.00 0.73 H new ATOM 0 HA THR A 21 -8.971 5.611 -1.964 1.00 0.54 H new ATOM 0 HB THR A 21 -8.846 8.638 -1.874 1.00 0.65 H new ATOM 0 HG1 THR A 21 -10.244 8.521 -3.746 1.00 0.84 H new ATOM 0 HG21 THR A 21 -7.899 8.336 -4.151 1.00 0.58 H new ATOM 0 HG22 THR A 21 -6.928 7.488 -2.924 1.00 0.58 H new ATOM 0 HG23 THR A 21 -8.041 6.571 -3.966 1.00 0.58 H new ATOM 316 N ASN A 22 -7.104 5.563 -0.325 1.00 0.31 N ATOM 317 CA ASN A 22 -5.785 5.527 0.269 1.00 0.25 C ATOM 318 C ASN A 22 -4.856 4.893 -0.744 1.00 0.24 C ATOM 319 O ASN A 22 -5.308 4.413 -1.779 1.00 0.28 O ATOM 320 CB ASN A 22 -5.790 4.732 1.579 1.00 0.34 C ATOM 321 CG ASN A 22 -6.463 5.481 2.718 1.00 0.51 C ATOM 322 OD1 ASN A 22 -7.041 4.876 3.620 1.00 1.01 O ATOM 323 ND2 ASN A 22 -6.392 6.804 2.685 1.00 1.12 N ATOM 0 H ASN A 22 -7.480 4.643 -0.555 1.00 0.31 H new ATOM 0 HA ASN A 22 -5.453 6.535 0.517 1.00 0.25 H new ATOM 0 HB2 ASN A 22 -6.302 3.783 1.421 1.00 0.34 H new ATOM 0 HB3 ASN A 22 -4.763 4.497 1.861 1.00 0.34 H new ATOM 0 HD21 ASN A 22 -6.826 7.357 3.425 1.00 1.12 H new ATOM 0 HD22 ASN A 22 -5.904 7.270 1.920 1.00 1.12 H new ATOM 330 N TYR A 23 -3.575 4.904 -0.475 1.00 0.25 N ATOM 331 CA TYR A 23 -2.615 4.332 -1.391 1.00 0.25 C ATOM 332 C TYR A 23 -2.213 2.943 -0.913 1.00 0.27 C ATOM 333 O TYR A 23 -2.322 2.627 0.274 1.00 0.26 O ATOM 334 CB TYR A 23 -1.368 5.221 -1.498 1.00 0.26 C ATOM 335 CG TYR A 23 -1.617 6.587 -2.096 1.00 0.32 C ATOM 336 CD1 TYR A 23 -2.411 7.518 -1.444 1.00 0.38 C ATOM 337 CD2 TYR A 23 -1.042 6.953 -3.305 1.00 0.41 C ATOM 338 CE1 TYR A 23 -2.628 8.772 -1.978 1.00 0.50 C ATOM 339 CE2 TYR A 23 -1.256 8.206 -3.848 1.00 0.52 C ATOM 340 CZ TYR A 23 -2.050 9.112 -3.180 1.00 0.56 C ATOM 341 OH TYR A 23 -2.257 10.367 -3.707 1.00 0.69 O ATOM 0 H TYR A 23 -3.170 5.303 0.372 1.00 0.25 H new ATOM 0 HA TYR A 23 -3.077 4.261 -2.376 1.00 0.25 H new ATOM 0 HB2 TYR A 23 -0.942 5.347 -0.503 1.00 0.26 H new ATOM 0 HB3 TYR A 23 -0.621 4.705 -2.102 1.00 0.26 H new ATOM 0 HD1 TYR A 23 -2.868 7.257 -0.501 1.00 0.38 H new ATOM 0 HD2 TYR A 23 -0.417 6.247 -3.831 1.00 0.41 H new ATOM 0 HE1 TYR A 23 -3.249 9.484 -1.455 1.00 0.50 H new ATOM 0 HE2 TYR A 23 -0.803 8.473 -4.791 1.00 0.52 H new ATOM 0 HH TYR A 23 -1.779 10.447 -4.559 1.00 0.69 H new ATOM 351 N TYR A 24 -1.764 2.123 -1.842 1.00 0.31 N ATOM 352 CA TYR A 24 -1.267 0.793 -1.538 1.00 0.35 C ATOM 353 C TYR A 24 -0.146 0.476 -2.512 1.00 0.37 C ATOM 354 O TYR A 24 -0.138 0.977 -3.638 1.00 0.38 O ATOM 355 CB TYR A 24 -2.382 -0.251 -1.665 1.00 0.38 C ATOM 356 CG TYR A 24 -2.668 -0.681 -3.090 1.00 0.37 C ATOM 357 CD1 TYR A 24 -3.475 0.077 -3.923 1.00 0.37 C ATOM 358 CD2 TYR A 24 -2.130 -1.856 -3.597 1.00 0.39 C ATOM 359 CE1 TYR A 24 -3.734 -0.325 -5.220 1.00 0.40 C ATOM 360 CE2 TYR A 24 -2.381 -2.263 -4.880 1.00 0.41 C ATOM 361 CZ TYR A 24 -3.184 -1.498 -5.695 1.00 0.42 C ATOM 362 OH TYR A 24 -3.445 -1.907 -6.983 1.00 0.47 O ATOM 0 H TYR A 24 -1.733 2.360 -2.834 1.00 0.31 H new ATOM 0 HA TYR A 24 -0.902 0.764 -0.511 1.00 0.35 H new ATOM 0 HB2 TYR A 24 -2.111 -1.129 -1.079 1.00 0.38 H new ATOM 0 HB3 TYR A 24 -3.295 0.154 -1.229 1.00 0.38 H new ATOM 0 HD1 TYR A 24 -3.908 0.995 -3.554 1.00 0.37 H new ATOM 0 HD2 TYR A 24 -1.499 -2.463 -2.965 1.00 0.39 H new ATOM 0 HE1 TYR A 24 -4.364 0.276 -5.859 1.00 0.40 H new ATOM 0 HE2 TYR A 24 -1.950 -3.181 -5.251 1.00 0.41 H new ATOM 0 HH TYR A 24 -2.980 -2.752 -7.158 1.00 0.47 H new ATOM 372 N TYR A 25 0.796 -0.340 -2.096 1.00 0.39 N ATOM 373 CA TYR A 25 1.939 -0.627 -2.917 1.00 0.39 C ATOM 374 C TYR A 25 1.687 -1.787 -3.871 1.00 0.39 C ATOM 375 O TYR A 25 1.085 -2.801 -3.509 1.00 0.50 O ATOM 376 CB TYR A 25 3.150 -0.901 -2.037 1.00 0.44 C ATOM 377 CG TYR A 25 2.839 -1.652 -0.754 1.00 1.03 C ATOM 378 CD1 TYR A 25 2.206 -2.885 -0.798 1.00 1.31 C ATOM 379 CD2 TYR A 25 3.191 -1.145 0.491 1.00 1.53 C ATOM 380 CE1 TYR A 25 1.933 -3.589 0.356 1.00 1.98 C ATOM 381 CE2 TYR A 25 2.918 -1.845 1.650 1.00 2.23 C ATOM 382 CZ TYR A 25 2.251 -2.988 1.612 1.00 2.45 C ATOM 383 OH TYR A 25 2.023 -3.772 2.723 1.00 3.15 O ATOM 0 H TYR A 25 0.789 -0.814 -1.193 1.00 0.39 H new ATOM 0 HA TYR A 25 2.135 0.249 -3.535 1.00 0.39 H new ATOM 0 HB2 TYR A 25 3.878 -1.474 -2.611 1.00 0.44 H new ATOM 0 HB3 TYR A 25 3.621 0.049 -1.782 1.00 0.44 H new ATOM 0 HD1 TYR A 25 1.922 -3.301 -1.753 1.00 1.31 H new ATOM 0 HD2 TYR A 25 3.686 -0.187 0.553 1.00 1.53 H new ATOM 0 HE1 TYR A 25 1.489 -4.572 0.311 1.00 1.98 H new ATOM 0 HE2 TYR A 25 3.253 -1.455 2.600 1.00 2.23 H new ATOM 0 HH TYR A 25 2.271 -3.275 3.530 1.00 3.15 H new ATOM 393 N ASP A 26 2.144 -1.620 -5.099 1.00 0.36 N ATOM 394 CA ASP A 26 2.026 -2.654 -6.110 1.00 0.38 C ATOM 395 C ASP A 26 3.397 -3.265 -6.380 1.00 0.35 C ATOM 396 O ASP A 26 4.330 -2.564 -6.784 1.00 0.37 O ATOM 397 CB ASP A 26 1.447 -2.067 -7.394 1.00 0.48 C ATOM 398 CG ASP A 26 1.063 -3.132 -8.392 1.00 0.56 C ATOM 399 OD1 ASP A 26 1.965 -3.680 -9.054 1.00 0.59 O ATOM 400 OD2 ASP A 26 -0.143 -3.418 -8.527 1.00 0.83 O ATOM 0 H ASP A 26 2.605 -0.769 -5.422 1.00 0.36 H new ATOM 0 HA ASP A 26 1.354 -3.433 -5.750 1.00 0.38 H new ATOM 0 HB2 ASP A 26 0.570 -1.466 -7.152 1.00 0.48 H new ATOM 0 HB3 ASP A 26 2.178 -1.396 -7.846 1.00 0.48 H new ATOM 405 N LYS A 27 3.510 -4.569 -6.152 1.00 0.47 N ATOM 406 CA LYS A 27 4.776 -5.281 -6.242 1.00 0.60 C ATOM 407 C LYS A 27 5.235 -5.534 -7.682 1.00 0.61 C ATOM 408 O LYS A 27 6.245 -6.204 -7.892 1.00 0.76 O ATOM 409 CB LYS A 27 4.656 -6.608 -5.506 1.00 0.82 C ATOM 410 CG LYS A 27 4.532 -6.498 -3.997 1.00 0.81 C ATOM 411 CD LYS A 27 5.837 -6.065 -3.345 1.00 0.99 C ATOM 412 CE LYS A 27 5.908 -4.559 -3.170 1.00 1.01 C ATOM 413 NZ LYS A 27 7.306 -4.089 -2.957 1.00 1.10 N ATOM 0 H LYS A 27 2.721 -5.163 -5.898 1.00 0.47 H new ATOM 0 HA LYS A 27 5.532 -4.644 -5.783 1.00 0.60 H new ATOM 0 HB2 LYS A 27 3.785 -7.141 -5.889 1.00 0.82 H new ATOM 0 HB3 LYS A 27 5.530 -7.216 -5.740 1.00 0.82 H new ATOM 0 HG2 LYS A 27 3.749 -5.782 -3.749 1.00 0.81 H new ATOM 0 HG3 LYS A 27 4.225 -7.460 -3.588 1.00 0.81 H new ATOM 0 HD2 LYS A 27 5.936 -6.549 -2.373 1.00 0.99 H new ATOM 0 HD3 LYS A 27 6.676 -6.400 -3.954 1.00 0.99 H new ATOM 0 HE2 LYS A 27 5.491 -4.071 -4.051 1.00 1.01 H new ATOM 0 HE3 LYS A 27 5.292 -4.263 -2.321 1.00 1.01 H new ATOM 0 HZ1 LYS A 27 7.375 -3.610 -2.036 1.00 1.10 H new ATOM 0 HZ2 LYS A 27 7.952 -4.904 -2.973 1.00 1.10 H new ATOM 0 HZ3 LYS A 27 7.568 -3.424 -3.713 1.00 1.10 H new ATOM 427 N ALA A 28 4.522 -5.008 -8.672 1.00 0.58 N ATOM 428 CA ALA A 28 4.949 -5.173 -10.057 1.00 0.72 C ATOM 429 C ALA A 28 5.952 -4.088 -10.417 1.00 0.87 C ATOM 430 O ALA A 28 6.677 -4.182 -11.408 1.00 1.06 O ATOM 431 CB ALA A 28 3.760 -5.139 -11.005 1.00 0.79 C ATOM 0 H ALA A 28 3.662 -4.474 -8.546 1.00 0.58 H new ATOM 0 HA ALA A 28 5.425 -6.148 -10.160 1.00 0.72 H new ATOM 0 HB1 ALA A 28 4.108 -5.264 -12.030 1.00 0.79 H new ATOM 0 HB2 ALA A 28 3.072 -5.946 -10.754 1.00 0.79 H new ATOM 0 HB3 ALA A 28 3.247 -4.182 -10.911 1.00 0.79 H new ATOM 437 N THR A 29 5.984 -3.057 -9.592 1.00 0.85 N ATOM 438 CA THR A 29 6.882 -1.937 -9.795 1.00 1.03 C ATOM 439 C THR A 29 7.410 -1.426 -8.451 1.00 0.92 C ATOM 440 O THR A 29 8.189 -0.474 -8.384 1.00 1.06 O ATOM 441 CB THR A 29 6.151 -0.811 -10.563 1.00 1.12 C ATOM 442 OG1 THR A 29 7.004 0.327 -10.760 1.00 1.33 O ATOM 443 CG2 THR A 29 4.883 -0.395 -9.825 1.00 0.89 C ATOM 0 H THR A 29 5.391 -2.973 -8.766 1.00 0.85 H new ATOM 0 HA THR A 29 7.734 -2.267 -10.389 1.00 1.03 H new ATOM 0 HB THR A 29 5.878 -1.203 -11.543 1.00 1.12 H new ATOM 0 HG1 THR A 29 7.685 0.351 -10.056 1.00 1.33 H new ATOM 0 HG21 THR A 29 4.382 0.398 -10.380 1.00 0.89 H new ATOM 0 HG22 THR A 29 4.216 -1.252 -9.736 1.00 0.89 H new ATOM 0 HG23 THR A 29 5.143 -0.033 -8.830 1.00 0.89 H new ATOM 451 N SER A 30 6.977 -2.102 -7.384 1.00 0.76 N ATOM 452 CA SER A 30 7.326 -1.747 -6.010 1.00 0.84 C ATOM 453 C SER A 30 7.013 -0.277 -5.734 1.00 0.70 C ATOM 454 O SER A 30 7.741 0.409 -5.021 1.00 0.89 O ATOM 455 CB SER A 30 8.802 -2.053 -5.726 1.00 1.21 C ATOM 456 OG SER A 30 9.037 -2.189 -4.333 1.00 1.99 O ATOM 0 H SER A 30 6.369 -2.918 -7.452 1.00 0.76 H new ATOM 0 HA SER A 30 6.720 -2.355 -5.338 1.00 0.84 H new ATOM 0 HB2 SER A 30 9.091 -2.971 -6.238 1.00 1.21 H new ATOM 0 HB3 SER A 30 9.426 -1.254 -6.127 1.00 1.21 H new ATOM 0 HG SER A 30 8.678 -1.407 -3.863 1.00 1.99 H new ATOM 462 N SER A 31 5.915 0.195 -6.306 1.00 0.45 N ATOM 463 CA SER A 31 5.504 1.581 -6.152 1.00 0.40 C ATOM 464 C SER A 31 4.041 1.628 -5.739 1.00 0.33 C ATOM 465 O SER A 31 3.295 0.678 -5.983 1.00 0.31 O ATOM 466 CB SER A 31 5.720 2.346 -7.458 1.00 0.47 C ATOM 467 OG SER A 31 7.056 2.202 -7.926 1.00 1.05 O ATOM 0 H SER A 31 5.290 -0.366 -6.884 1.00 0.45 H new ATOM 0 HA SER A 31 6.108 2.055 -5.379 1.00 0.40 H new ATOM 0 HB2 SER A 31 5.026 1.981 -8.215 1.00 0.47 H new ATOM 0 HB3 SER A 31 5.498 3.402 -7.305 1.00 0.47 H new ATOM 0 HG SER A 31 7.217 1.267 -8.173 1.00 1.05 H new ATOM 473 N CYS A 32 3.630 2.714 -5.109 1.00 0.37 N ATOM 474 CA CYS A 32 2.287 2.797 -4.567 1.00 0.35 C ATOM 475 C CYS A 32 1.292 3.416 -5.541 1.00 0.32 C ATOM 476 O CYS A 32 1.564 4.438 -6.171 1.00 0.36 O ATOM 477 CB CYS A 32 2.278 3.581 -3.259 1.00 0.48 C ATOM 478 SG CYS A 32 2.342 2.516 -1.785 1.00 1.22 S ATOM 0 H CYS A 32 4.203 3.545 -4.961 1.00 0.37 H new ATOM 0 HA CYS A 32 1.970 1.771 -4.383 1.00 0.35 H new ATOM 0 HB2 CYS A 32 3.129 4.262 -3.245 1.00 0.48 H new ATOM 0 HB3 CYS A 32 1.378 4.195 -3.217 1.00 0.48 H new ATOM 483 N LYS A 33 0.142 2.772 -5.652 1.00 0.33 N ATOM 484 CA LYS A 33 -1.004 3.319 -6.359 1.00 0.38 C ATOM 485 C LYS A 33 -2.103 3.539 -5.325 1.00 0.30 C ATOM 486 O LYS A 33 -1.822 3.532 -4.134 1.00 0.37 O ATOM 487 CB LYS A 33 -1.455 2.359 -7.475 1.00 0.56 C ATOM 488 CG LYS A 33 -2.587 2.864 -8.381 1.00 0.77 C ATOM 489 CD LYS A 33 -2.226 4.122 -9.168 1.00 0.76 C ATOM 490 CE LYS A 33 -2.233 5.368 -8.302 1.00 1.31 C ATOM 491 NZ LYS A 33 -2.172 6.614 -9.108 1.00 2.22 N ATOM 0 H LYS A 33 -0.024 1.849 -5.251 1.00 0.33 H new ATOM 0 HA LYS A 33 -0.756 4.263 -6.844 1.00 0.38 H new ATOM 0 HB2 LYS A 33 -0.592 2.129 -8.100 1.00 0.56 H new ATOM 0 HB3 LYS A 33 -1.774 1.424 -7.015 1.00 0.56 H new ATOM 0 HG2 LYS A 33 -2.861 2.074 -9.080 1.00 0.77 H new ATOM 0 HG3 LYS A 33 -3.466 3.068 -7.770 1.00 0.77 H new ATOM 0 HD2 LYS A 33 -1.239 3.998 -9.613 1.00 0.76 H new ATOM 0 HD3 LYS A 33 -2.932 4.249 -9.989 1.00 0.76 H new ATOM 0 HE2 LYS A 33 -3.135 5.377 -7.690 1.00 1.31 H new ATOM 0 HE3 LYS A 33 -1.384 5.338 -7.619 1.00 1.31 H new ATOM 0 HZ1 LYS A 33 -2.179 7.438 -8.474 1.00 2.22 H new ATOM 0 HZ2 LYS A 33 -1.299 6.619 -9.673 1.00 2.22 H new ATOM 0 HZ3 LYS A 33 -2.995 6.658 -9.742 1.00 2.22 H new ATOM 505 N THR A 34 -3.334 3.724 -5.752 1.00 0.43 N ATOM 506 CA THR A 34 -4.406 3.997 -4.817 1.00 0.36 C ATOM 507 C THR A 34 -5.485 2.929 -4.841 1.00 0.38 C ATOM 508 O THR A 34 -5.539 2.097 -5.752 1.00 0.44 O ATOM 509 CB THR A 34 -5.054 5.358 -5.062 1.00 0.36 C ATOM 510 OG1 THR A 34 -5.176 5.609 -6.470 1.00 0.42 O ATOM 511 CG2 THR A 34 -4.257 6.455 -4.393 1.00 0.36 C ATOM 0 H THR A 34 -3.617 3.691 -6.732 1.00 0.43 H new ATOM 0 HA THR A 34 -3.934 3.998 -3.835 1.00 0.36 H new ATOM 0 HB THR A 34 -6.053 5.347 -4.626 1.00 0.36 H new ATOM 0 HG1 THR A 34 -5.594 6.484 -6.611 1.00 0.42 H new ATOM 0 HG21 THR A 34 -4.735 7.417 -4.579 1.00 0.36 H new ATOM 0 HG22 THR A 34 -4.216 6.272 -3.319 1.00 0.36 H new ATOM 0 HG23 THR A 34 -3.245 6.468 -4.798 1.00 0.36 H new ATOM 519 N PHE A 35 -6.350 2.981 -3.835 1.00 0.37 N ATOM 520 CA PHE A 35 -7.406 2.008 -3.660 1.00 0.41 C ATOM 521 C PHE A 35 -8.359 2.507 -2.601 1.00 0.36 C ATOM 522 O PHE A 35 -8.014 3.333 -1.754 1.00 0.32 O ATOM 523 CB PHE A 35 -6.832 0.628 -3.294 1.00 0.47 C ATOM 524 CG PHE A 35 -6.440 0.433 -1.849 1.00 0.45 C ATOM 525 CD1 PHE A 35 -5.757 1.409 -1.134 1.00 0.36 C ATOM 526 CD2 PHE A 35 -6.759 -0.753 -1.207 1.00 0.60 C ATOM 527 CE1 PHE A 35 -5.407 1.197 0.186 1.00 0.41 C ATOM 528 CE2 PHE A 35 -6.408 -0.967 0.110 1.00 0.67 C ATOM 529 CZ PHE A 35 -5.731 0.010 0.807 1.00 0.57 C ATOM 0 H PHE A 35 -6.333 3.706 -3.117 1.00 0.37 H new ATOM 0 HA PHE A 35 -7.947 1.886 -4.598 1.00 0.41 H new ATOM 0 HB2 PHE A 35 -7.570 -0.131 -3.554 1.00 0.47 H new ATOM 0 HB3 PHE A 35 -5.955 0.446 -3.915 1.00 0.47 H new ATOM 0 HD1 PHE A 35 -5.497 2.341 -1.614 1.00 0.36 H new ATOM 0 HD2 PHE A 35 -7.291 -1.522 -1.747 1.00 0.60 H new ATOM 0 HE1 PHE A 35 -4.878 1.964 0.733 1.00 0.41 H new ATOM 0 HE2 PHE A 35 -6.663 -1.898 0.594 1.00 0.67 H new ATOM 0 HZ PHE A 35 -5.455 -0.154 1.838 1.00 0.57 H new ATOM 539 N ARG A 36 -9.566 2.012 -2.687 1.00 0.43 N ATOM 540 CA ARG A 36 -10.655 2.467 -1.867 1.00 0.41 C ATOM 541 C ARG A 36 -10.415 2.187 -0.389 1.00 0.38 C ATOM 542 O ARG A 36 -11.041 2.802 0.466 1.00 0.40 O ATOM 543 CB ARG A 36 -11.901 1.752 -2.338 1.00 0.50 C ATOM 544 CG ARG A 36 -12.251 2.029 -3.792 1.00 0.60 C ATOM 545 CD ARG A 36 -12.562 3.492 -4.023 1.00 0.67 C ATOM 546 NE ARG A 36 -12.946 3.761 -5.403 1.00 0.83 N ATOM 547 CZ ARG A 36 -12.754 4.928 -6.008 1.00 1.12 C ATOM 548 NH1 ARG A 36 -12.178 5.931 -5.352 1.00 1.37 N ATOM 549 NH2 ARG A 36 -13.128 5.092 -7.266 1.00 1.28 N ATOM 0 H ARG A 36 -9.823 1.270 -3.339 1.00 0.43 H new ATOM 0 HA ARG A 36 -10.756 3.548 -1.965 1.00 0.41 H new ATOM 0 HB2 ARG A 36 -11.766 0.679 -2.204 1.00 0.50 H new ATOM 0 HB3 ARG A 36 -12.740 2.049 -1.708 1.00 0.50 H new ATOM 0 HG2 ARG A 36 -11.420 1.728 -4.430 1.00 0.60 H new ATOM 0 HG3 ARG A 36 -13.110 1.424 -4.081 1.00 0.60 H new ATOM 0 HD2 ARG A 36 -13.368 3.800 -3.357 1.00 0.67 H new ATOM 0 HD3 ARG A 36 -11.689 4.092 -3.767 1.00 0.67 H new ATOM 0 HE ARG A 36 -13.387 3.011 -5.934 1.00 0.83 H new ATOM 0 HH11 ARG A 36 -11.883 5.805 -4.384 1.00 1.37 H new ATOM 0 HH12 ARG A 36 -12.031 6.827 -5.817 1.00 1.37 H new ATOM 0 HH21 ARG A 36 -13.564 4.322 -7.773 1.00 1.28 H new ATOM 0 HH22 ARG A 36 -12.980 5.989 -7.729 1.00 1.28 H new ATOM 563 N TYR A 37 -9.526 1.233 -0.118 1.00 0.41 N ATOM 564 CA TYR A 37 -9.177 0.794 1.243 1.00 0.50 C ATOM 565 C TYR A 37 -10.341 0.063 1.931 1.00 0.70 C ATOM 566 O TYR A 37 -10.135 -0.859 2.718 1.00 0.88 O ATOM 567 CB TYR A 37 -8.677 1.967 2.102 1.00 0.49 C ATOM 568 CG TYR A 37 -8.328 1.597 3.529 1.00 0.66 C ATOM 569 CD1 TYR A 37 -7.376 0.622 3.804 1.00 0.62 C ATOM 570 CD2 TYR A 37 -8.963 2.213 4.601 1.00 1.01 C ATOM 571 CE1 TYR A 37 -7.072 0.269 5.107 1.00 0.81 C ATOM 572 CE2 TYR A 37 -8.659 1.871 5.903 1.00 1.21 C ATOM 573 CZ TYR A 37 -7.656 0.937 6.147 1.00 1.10 C ATOM 574 OH TYR A 37 -7.433 0.540 7.451 1.00 1.31 O ATOM 0 H TYR A 37 -9.017 0.732 -0.846 1.00 0.41 H new ATOM 0 HA TYR A 37 -8.360 0.079 1.143 1.00 0.50 H new ATOM 0 HB2 TYR A 37 -7.797 2.400 1.627 1.00 0.49 H new ATOM 0 HB3 TYR A 37 -9.444 2.742 2.118 1.00 0.49 H new ATOM 0 HD1 TYR A 37 -6.866 0.132 2.988 1.00 0.62 H new ATOM 0 HD2 TYR A 37 -9.707 2.972 4.412 1.00 1.01 H new ATOM 0 HE1 TYR A 37 -6.375 -0.533 5.302 1.00 0.81 H new ATOM 0 HE2 TYR A 37 -9.194 2.324 6.725 1.00 1.21 H new ATOM 0 HH TYR A 37 -7.926 1.128 8.061 1.00 1.31 H new ATOM 661 N ASN A 45 -1.489 -2.910 4.834 1.00 0.77 N ATOM 662 CA ASN A 45 -0.883 -1.828 5.628 1.00 0.80 C ATOM 663 C ASN A 45 -1.600 -0.488 5.418 1.00 0.86 C ATOM 664 O ASN A 45 -1.897 0.208 6.390 1.00 1.81 O ATOM 665 CB ASN A 45 0.613 -1.685 5.314 1.00 1.26 C ATOM 666 CG ASN A 45 1.307 -0.652 6.189 1.00 1.73 C ATOM 667 OD1 ASN A 45 0.921 -0.423 7.339 1.00 2.35 O ATOM 668 ND2 ASN A 45 2.341 -0.023 5.654 1.00 2.14 N ATOM 0 HA ASN A 45 -0.997 -2.104 6.676 1.00 0.80 H new ATOM 0 HB2 ASN A 45 1.100 -2.651 5.446 1.00 1.26 H new ATOM 0 HB3 ASN A 45 0.734 -1.407 4.267 1.00 1.26 H new ATOM 0 HD21 ASN A 45 2.848 0.677 6.195 1.00 2.14 H new ATOM 0 HD22 ASN A 45 2.631 -0.239 4.700 1.00 2.14 H new ATOM 675 N ARG A 46 -1.878 -0.151 4.155 1.00 0.61 N ATOM 676 CA ARG A 46 -2.504 1.120 3.780 1.00 0.45 C ATOM 677 C ARG A 46 -1.515 2.275 3.908 1.00 0.38 C ATOM 678 O ARG A 46 -0.811 2.415 4.912 1.00 0.47 O ATOM 679 CB ARG A 46 -3.762 1.407 4.610 1.00 0.45 C ATOM 680 CG ARG A 46 -4.271 2.831 4.479 1.00 0.45 C ATOM 681 CD ARG A 46 -4.998 3.269 5.737 1.00 0.67 C ATOM 682 NE ARG A 46 -4.066 3.575 6.823 1.00 1.26 N ATOM 683 CZ ARG A 46 -4.247 3.227 8.098 1.00 1.65 C ATOM 684 NH1 ARG A 46 -5.267 2.451 8.454 1.00 1.74 N ATOM 685 NH2 ARG A 46 -3.386 3.629 9.023 1.00 2.59 N ATOM 0 H ARG A 46 -1.674 -0.756 3.360 1.00 0.61 H new ATOM 0 HA ARG A 46 -2.806 1.029 2.737 1.00 0.45 H new ATOM 0 HB2 ARG A 46 -4.551 0.720 4.306 1.00 0.45 H new ATOM 0 HB3 ARG A 46 -3.548 1.203 5.659 1.00 0.45 H new ATOM 0 HG2 ARG A 46 -3.435 3.503 4.286 1.00 0.45 H new ATOM 0 HG3 ARG A 46 -4.942 2.903 3.623 1.00 0.45 H new ATOM 0 HD2 ARG A 46 -5.604 4.148 5.519 1.00 0.67 H new ATOM 0 HD3 ARG A 46 -5.681 2.482 6.055 1.00 0.67 H new ATOM 0 HE ARG A 46 -3.218 4.091 6.588 1.00 1.26 H new ATOM 0 HH11 ARG A 46 -5.922 2.115 7.748 1.00 1.74 H new ATOM 0 HH12 ARG A 46 -5.394 2.192 9.432 1.00 1.74 H new ATOM 0 HH21 ARG A 46 -2.586 4.204 8.759 1.00 2.59 H new ATOM 0 HH22 ARG A 46 -3.524 3.363 9.998 1.00 2.59 H new ATOM 699 N PHE A 47 -1.472 3.101 2.881 1.00 0.30 N ATOM 700 CA PHE A 47 -0.584 4.246 2.852 1.00 0.26 C ATOM 701 C PHE A 47 -1.359 5.506 2.494 1.00 0.26 C ATOM 702 O PHE A 47 -2.024 5.572 1.473 1.00 0.40 O ATOM 703 CB PHE A 47 0.548 3.982 1.856 1.00 0.28 C ATOM 704 CG PHE A 47 1.733 3.303 2.476 1.00 0.39 C ATOM 705 CD1 PHE A 47 2.538 3.982 3.374 1.00 0.45 C ATOM 706 CD2 PHE A 47 2.046 1.994 2.158 1.00 0.52 C ATOM 707 CE1 PHE A 47 3.634 3.370 3.945 1.00 0.59 C ATOM 708 CE2 PHE A 47 3.143 1.376 2.727 1.00 0.65 C ATOM 709 CZ PHE A 47 3.938 2.063 3.621 1.00 0.68 C ATOM 0 H PHE A 47 -2.049 2.998 2.046 1.00 0.30 H new ATOM 0 HA PHE A 47 -0.148 4.399 3.839 1.00 0.26 H new ATOM 0 HB2 PHE A 47 0.170 3.366 1.041 1.00 0.28 H new ATOM 0 HB3 PHE A 47 0.867 4.928 1.419 1.00 0.28 H new ATOM 0 HD1 PHE A 47 2.305 5.005 3.631 1.00 0.45 H new ATOM 0 HD2 PHE A 47 1.428 1.450 1.459 1.00 0.52 H new ATOM 0 HE1 PHE A 47 4.253 3.912 4.644 1.00 0.59 H new ATOM 0 HE2 PHE A 47 3.378 0.353 2.471 1.00 0.65 H new ATOM 0 HZ PHE A 47 4.795 1.580 4.066 1.00 0.68 H new ATOM 719 N LYS A 48 -1.298 6.486 3.383 1.00 0.30 N ATOM 720 CA LYS A 48 -2.005 7.749 3.217 1.00 0.34 C ATOM 721 C LYS A 48 -1.577 8.474 1.956 1.00 0.35 C ATOM 722 O LYS A 48 -2.412 8.990 1.216 1.00 0.41 O ATOM 723 CB LYS A 48 -1.738 8.641 4.428 1.00 0.47 C ATOM 724 CG LYS A 48 -2.036 7.966 5.757 1.00 0.85 C ATOM 725 CD LYS A 48 -3.416 7.342 5.754 1.00 0.84 C ATOM 726 CE LYS A 48 -4.237 7.822 6.940 1.00 1.33 C ATOM 727 NZ LYS A 48 -5.688 7.544 6.781 1.00 2.50 N ATOM 0 H LYS A 48 -0.754 6.428 4.244 1.00 0.30 H new ATOM 0 HA LYS A 48 -3.069 7.529 3.132 1.00 0.34 H new ATOM 0 HB2 LYS A 48 -0.694 8.955 4.415 1.00 0.47 H new ATOM 0 HB3 LYS A 48 -2.343 9.544 4.345 1.00 0.47 H new ATOM 0 HG2 LYS A 48 -1.287 7.199 5.955 1.00 0.85 H new ATOM 0 HG3 LYS A 48 -1.965 8.696 6.563 1.00 0.85 H new ATOM 0 HD2 LYS A 48 -3.930 7.594 4.826 1.00 0.84 H new ATOM 0 HD3 LYS A 48 -3.327 6.256 5.785 1.00 0.84 H new ATOM 0 HE2 LYS A 48 -3.875 7.338 7.847 1.00 1.33 H new ATOM 0 HE3 LYS A 48 -4.088 8.894 7.070 1.00 1.33 H new ATOM 0 HZ1 LYS A 48 -6.201 7.891 7.616 1.00 2.50 H new ATOM 0 HZ2 LYS A 48 -6.043 8.027 5.931 1.00 2.50 H new ATOM 0 HZ3 LYS A 48 -5.837 6.519 6.684 1.00 2.50 H new ATOM 741 N THR A 49 -0.277 8.547 1.745 1.00 0.36 N ATOM 742 CA THR A 49 0.278 9.150 0.547 1.00 0.42 C ATOM 743 C THR A 49 1.329 8.231 -0.071 1.00 0.37 C ATOM 744 O THR A 49 1.970 7.445 0.633 1.00 0.36 O ATOM 745 CB THR A 49 0.909 10.518 0.864 1.00 0.53 C ATOM 746 OG1 THR A 49 1.789 10.400 1.991 1.00 0.52 O ATOM 747 CG2 THR A 49 -0.157 11.567 1.152 1.00 0.67 C ATOM 0 H THR A 49 0.423 8.191 2.396 1.00 0.36 H new ATOM 0 HA THR A 49 -0.535 9.296 -0.164 1.00 0.42 H new ATOM 0 HB THR A 49 1.474 10.839 -0.011 1.00 0.53 H new ATOM 0 HG1 THR A 49 2.189 11.273 2.187 1.00 0.52 H new ATOM 0 HG21 THR A 49 0.322 12.521 1.372 1.00 0.67 H new ATOM 0 HG22 THR A 49 -0.803 11.677 0.281 1.00 0.67 H new ATOM 0 HG23 THR A 49 -0.753 11.254 2.009 1.00 0.67 H new ATOM 755 N LEU A 50 1.507 8.323 -1.389 1.00 0.36 N ATOM 756 CA LEU A 50 2.485 7.493 -2.074 1.00 0.32 C ATOM 757 C LEU A 50 3.878 7.988 -1.748 1.00 0.27 C ATOM 758 O LEU A 50 4.818 7.215 -1.713 1.00 0.24 O ATOM 759 CB LEU A 50 2.167 7.429 -3.599 1.00 0.37 C ATOM 760 CG LEU A 50 3.314 7.489 -4.641 1.00 0.47 C ATOM 761 CD1 LEU A 50 4.001 8.846 -4.642 1.00 0.55 C ATOM 762 CD2 LEU A 50 4.324 6.360 -4.449 1.00 0.49 C ATOM 0 H LEU A 50 0.989 8.960 -1.995 1.00 0.36 H new ATOM 0 HA LEU A 50 2.432 6.462 -1.723 1.00 0.32 H new ATOM 0 HB2 LEU A 50 1.619 6.504 -3.776 1.00 0.37 H new ATOM 0 HB3 LEU A 50 1.486 8.250 -3.821 1.00 0.37 H new ATOM 0 HG LEU A 50 2.855 7.349 -5.620 1.00 0.47 H new ATOM 0 HD11 LEU A 50 4.799 8.849 -5.385 1.00 0.55 H new ATOM 0 HD12 LEU A 50 3.275 9.621 -4.886 1.00 0.55 H new ATOM 0 HD13 LEU A 50 4.423 9.041 -3.656 1.00 0.55 H new ATOM 0 HD21 LEU A 50 5.109 6.442 -5.201 1.00 0.49 H new ATOM 0 HD22 LEU A 50 4.765 6.431 -3.455 1.00 0.49 H new ATOM 0 HD23 LEU A 50 3.820 5.399 -4.554 1.00 0.49 H new ATOM 774 N GLU A 51 3.994 9.268 -1.459 1.00 0.29 N ATOM 775 CA GLU A 51 5.282 9.843 -1.099 1.00 0.27 C ATOM 776 C GLU A 51 5.794 9.247 0.210 1.00 0.24 C ATOM 777 O GLU A 51 6.991 9.038 0.381 1.00 0.25 O ATOM 778 CB GLU A 51 5.194 11.364 -1.000 1.00 0.33 C ATOM 779 CG GLU A 51 4.046 11.851 -0.139 1.00 0.44 C ATOM 780 CD GLU A 51 4.030 13.356 0.021 1.00 0.61 C ATOM 781 OE1 GLU A 51 4.880 13.887 0.760 1.00 0.76 O ATOM 782 OE2 GLU A 51 3.164 14.016 -0.581 1.00 0.87 O ATOM 0 H GLU A 51 3.218 9.930 -1.465 1.00 0.29 H new ATOM 0 HA GLU A 51 5.992 9.596 -1.888 1.00 0.27 H new ATOM 0 HB2 GLU A 51 6.130 11.748 -0.594 1.00 0.33 H new ATOM 0 HB3 GLU A 51 5.087 11.779 -2.002 1.00 0.33 H new ATOM 0 HG2 GLU A 51 3.104 11.527 -0.581 1.00 0.44 H new ATOM 0 HG3 GLU A 51 4.113 11.386 0.845 1.00 0.44 H new ATOM 789 N ASP A 52 4.874 8.955 1.120 1.00 0.27 N ATOM 790 CA ASP A 52 5.212 8.282 2.374 1.00 0.29 C ATOM 791 C ASP A 52 5.611 6.849 2.077 1.00 0.27 C ATOM 792 O ASP A 52 6.648 6.351 2.530 1.00 0.29 O ATOM 793 CB ASP A 52 4.007 8.280 3.322 1.00 0.34 C ATOM 794 CG ASP A 52 4.371 7.815 4.719 1.00 0.44 C ATOM 795 OD1 ASP A 52 5.190 8.491 5.379 1.00 0.51 O ATOM 796 OD2 ASP A 52 3.828 6.785 5.175 1.00 0.63 O ATOM 0 H ASP A 52 3.883 9.173 1.015 1.00 0.27 H new ATOM 0 HA ASP A 52 6.036 8.813 2.849 1.00 0.29 H new ATOM 0 HB2 ASP A 52 3.588 9.285 3.374 1.00 0.34 H new ATOM 0 HB3 ASP A 52 3.231 7.631 2.917 1.00 0.34 H new ATOM 801 N CYS A 53 4.755 6.200 1.308 1.00 0.25 N ATOM 802 CA CYS A 53 4.987 4.847 0.841 1.00 0.25 C ATOM 803 C CYS A 53 6.342 4.714 0.147 1.00 0.25 C ATOM 804 O CYS A 53 7.182 3.903 0.542 1.00 0.31 O ATOM 805 CB CYS A 53 3.881 4.460 -0.127 1.00 0.24 C ATOM 806 SG CYS A 53 4.156 2.883 -0.980 1.00 0.29 S ATOM 0 H CYS A 53 3.873 6.601 0.988 1.00 0.25 H new ATOM 0 HA CYS A 53 4.988 4.182 1.705 1.00 0.25 H new ATOM 0 HB2 CYS A 53 2.939 4.405 0.419 1.00 0.24 H new ATOM 0 HB3 CYS A 53 3.773 5.249 -0.872 1.00 0.24 H new ATOM 811 N GLU A 54 6.551 5.532 -0.881 1.00 0.22 N ATOM 812 CA GLU A 54 7.758 5.468 -1.685 1.00 0.26 C ATOM 813 C GLU A 54 8.965 5.834 -0.859 1.00 0.28 C ATOM 814 O GLU A 54 10.068 5.378 -1.135 1.00 0.32 O ATOM 815 CB GLU A 54 7.684 6.418 -2.884 1.00 0.27 C ATOM 816 CG GLU A 54 7.812 7.888 -2.509 1.00 0.25 C ATOM 817 CD GLU A 54 7.919 8.800 -3.708 1.00 0.32 C ATOM 818 OE1 GLU A 54 8.810 8.581 -4.553 1.00 0.52 O ATOM 819 OE2 GLU A 54 7.088 9.723 -3.834 1.00 0.44 O ATOM 0 H GLU A 54 5.891 6.252 -1.175 1.00 0.22 H new ATOM 0 HA GLU A 54 7.847 4.443 -2.045 1.00 0.26 H new ATOM 0 HB2 GLU A 54 8.475 6.162 -3.589 1.00 0.27 H new ATOM 0 HB3 GLU A 54 6.736 6.265 -3.400 1.00 0.27 H new ATOM 0 HG2 GLU A 54 6.947 8.181 -1.914 1.00 0.25 H new ATOM 0 HG3 GLU A 54 8.692 8.021 -1.880 1.00 0.25 H new ATOM 826 N ALA A 55 8.756 6.675 0.137 1.00 0.29 N ATOM 827 CA ALA A 55 9.834 7.069 1.000 1.00 0.33 C ATOM 828 C ALA A 55 10.481 5.826 1.580 1.00 0.36 C ATOM 829 O ALA A 55 11.593 5.468 1.209 1.00 0.42 O ATOM 830 CB ALA A 55 9.338 8.005 2.093 1.00 0.35 C ATOM 0 H ALA A 55 7.852 7.092 0.361 1.00 0.29 H new ATOM 0 HA ALA A 55 10.580 7.619 0.426 1.00 0.33 H new ATOM 0 HB1 ALA A 55 10.172 8.290 2.734 1.00 0.35 H new ATOM 0 HB2 ALA A 55 8.907 8.898 1.640 1.00 0.35 H new ATOM 0 HB3 ALA A 55 8.579 7.498 2.689 1.00 0.35 H new ATOM 836 N THR A 56 9.739 5.122 2.410 1.00 0.34 N ATOM 837 CA THR A 56 10.254 3.920 3.049 1.00 0.37 C ATOM 838 C THR A 56 10.527 2.807 2.030 1.00 0.34 C ATOM 839 O THR A 56 11.627 2.238 1.988 1.00 0.41 O ATOM 840 CB THR A 56 9.295 3.414 4.160 1.00 0.38 C ATOM 841 OG1 THR A 56 9.747 2.156 4.673 1.00 0.41 O ATOM 842 CG2 THR A 56 7.864 3.277 3.653 1.00 0.36 C ATOM 0 H THR A 56 8.779 5.358 2.660 1.00 0.34 H new ATOM 0 HA THR A 56 11.203 4.190 3.513 1.00 0.37 H new ATOM 0 HB THR A 56 9.301 4.157 4.958 1.00 0.38 H new ATOM 0 HG1 THR A 56 9.627 2.137 5.645 1.00 0.41 H new ATOM 0 HG21 THR A 56 7.224 2.921 4.460 1.00 0.36 H new ATOM 0 HG22 THR A 56 7.506 4.247 3.308 1.00 0.36 H new ATOM 0 HG23 THR A 56 7.837 2.565 2.828 1.00 0.36 H new ATOM 850 N CYS A 57 9.555 2.541 1.176 1.00 0.30 N ATOM 851 CA CYS A 57 9.597 1.369 0.313 1.00 0.33 C ATOM 852 C CYS A 57 10.534 1.578 -0.870 1.00 0.43 C ATOM 853 O CYS A 57 11.438 0.778 -1.101 1.00 0.61 O ATOM 854 CB CYS A 57 8.184 1.027 -0.171 1.00 0.34 C ATOM 855 SG CYS A 57 8.069 -0.455 -1.229 1.00 0.56 S ATOM 0 H CYS A 57 8.724 3.121 1.060 1.00 0.30 H new ATOM 0 HA CYS A 57 9.988 0.533 0.894 1.00 0.33 H new ATOM 0 HB2 CYS A 57 7.543 0.885 0.699 1.00 0.34 H new ATOM 0 HB3 CYS A 57 7.789 1.880 -0.722 1.00 0.34 H new ATOM 860 N VAL A 58 10.345 2.669 -1.597 1.00 0.37 N ATOM 861 CA VAL A 58 11.096 2.900 -2.818 1.00 0.46 C ATOM 862 C VAL A 58 12.580 3.160 -2.540 1.00 0.54 C ATOM 863 O VAL A 58 13.430 2.753 -3.334 1.00 0.62 O ATOM 864 CB VAL A 58 10.474 4.043 -3.664 1.00 0.46 C ATOM 865 CG1 VAL A 58 11.459 4.571 -4.694 1.00 0.58 C ATOM 866 CG2 VAL A 58 9.210 3.548 -4.352 1.00 0.47 C ATOM 0 H VAL A 58 9.680 3.405 -1.362 1.00 0.37 H new ATOM 0 HA VAL A 58 11.034 1.983 -3.404 1.00 0.46 H new ATOM 0 HB VAL A 58 10.223 4.864 -2.992 1.00 0.46 H new ATOM 0 HG11 VAL A 58 10.991 5.370 -5.269 1.00 0.58 H new ATOM 0 HG12 VAL A 58 12.343 4.958 -4.187 1.00 0.58 H new ATOM 0 HG13 VAL A 58 11.751 3.764 -5.366 1.00 0.58 H new ATOM 0 HG21 VAL A 58 8.778 4.355 -4.944 1.00 0.47 H new ATOM 0 HG22 VAL A 58 9.455 2.710 -5.005 1.00 0.47 H new ATOM 0 HG23 VAL A 58 8.490 3.224 -3.601 1.00 0.47 H new ATOM 876 N THR A 59 12.914 3.807 -1.418 1.00 0.56 N ATOM 877 CA THR A 59 14.325 4.032 -1.116 1.00 0.70 C ATOM 878 C THR A 59 15.029 2.733 -0.746 1.00 0.78 C ATOM 879 O THR A 59 16.104 2.425 -1.260 1.00 0.95 O ATOM 880 CB THR A 59 14.546 5.044 0.012 1.00 0.91 C ATOM 881 OG1 THR A 59 13.927 4.591 1.223 1.00 1.11 O ATOM 882 CG2 THR A 59 14.010 6.413 -0.374 1.00 0.99 C ATOM 0 H THR A 59 12.254 4.170 -0.730 1.00 0.56 H new ATOM 0 HA THR A 59 14.751 4.442 -2.032 1.00 0.70 H new ATOM 0 HB THR A 59 15.619 5.132 0.180 1.00 0.91 H new ATOM 0 HG1 THR A 59 13.157 5.161 1.430 1.00 1.11 H new ATOM 0 HG21 THR A 59 14.179 7.114 0.444 1.00 0.99 H new ATOM 0 HG22 THR A 59 14.525 6.767 -1.267 1.00 0.99 H new ATOM 0 HG23 THR A 59 12.941 6.342 -0.576 1.00 0.99 H new ATOM 890 N ALA A 60 14.415 1.985 0.153 1.00 0.74 N ATOM 891 CA ALA A 60 14.996 0.743 0.652 1.00 0.91 C ATOM 892 C ALA A 60 14.994 -0.364 -0.405 1.00 0.96 C ATOM 893 O ALA A 60 15.819 -1.281 -0.344 1.00 1.14 O ATOM 894 CB ALA A 60 14.267 0.293 1.905 1.00 1.09 C ATOM 0 H ALA A 60 13.507 2.215 0.557 1.00 0.74 H new ATOM 0 HA ALA A 60 16.039 0.943 0.897 1.00 0.91 H new ATOM 0 HB1 ALA A 60 14.708 -0.635 2.269 1.00 1.09 H new ATOM 0 HB2 ALA A 60 14.354 1.062 2.672 1.00 1.09 H new ATOM 0 HB3 ALA A 60 13.215 0.128 1.674 1.00 1.09 H new ATOM 900 N GLU A 61 14.079 -0.255 -1.369 1.00 0.97 N ATOM 901 CA GLU A 61 13.958 -1.204 -2.476 1.00 1.21 C ATOM 902 C GLU A 61 13.588 -2.609 -1.992 1.00 1.48 C ATOM 903 O GLU A 61 12.379 -2.892 -1.853 1.00 2.04 O ATOM 904 CB GLU A 61 15.257 -1.243 -3.274 1.00 1.34 C ATOM 905 CG GLU A 61 15.650 0.097 -3.869 1.00 1.55 C ATOM 906 CD GLU A 61 16.920 0.013 -4.690 1.00 2.21 C ATOM 907 OE1 GLU A 61 18.020 0.011 -4.095 1.00 2.69 O ATOM 908 OE2 GLU A 61 16.823 -0.047 -5.936 1.00 2.51 O ATOM 909 OXT GLU A 61 14.503 -3.435 -1.778 1.00 1.82 O ATOM 0 H GLU A 61 13.395 0.501 -1.404 1.00 0.97 H new ATOM 0 HA GLU A 61 13.148 -0.860 -3.119 1.00 1.21 H new ATOM 0 HB2 GLU A 61 16.061 -1.592 -2.626 1.00 1.34 H new ATOM 0 HB3 GLU A 61 15.157 -1.972 -4.078 1.00 1.34 H new ATOM 0 HG2 GLU A 61 14.838 0.465 -4.497 1.00 1.55 H new ATOM 0 HG3 GLU A 61 15.786 0.822 -3.067 1.00 1.55 H new