USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 491 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: B 16 SER OG : rot 180:sc= 1 USER MOD Set 1.2: B 18 GLN : amide:sc= -0.0411 X(o=1.9,f=1.9) USER MOD Set 1.3: B 19 THR OG1 : rot 24:sc= 0.954 USER MOD Single : A 5 THR OG1 : rot -70:sc= 1.23 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot -141:sc= 1.28 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0794 X(o=-0.079,f=-0.41) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.397 USER MOD Single : A 21 SER OG : rot 65:sc= 0.673 USER MOD Single : A 34 THR OG1 : rot 38:sc= 0.303 USER MOD Single : A 37 LYS NZ :NH3+ 171:sc= 1.21 (180deg=0.832) USER MOD Single : A 42 MET CE :methyl 149:sc= -2.35 (180deg=-5.73!) USER MOD Single : A 46 ASN :FLIP amide:sc= 0 F(o=-0.5,f=0) USER MOD Single : B 5 THR OG1 : rot 39:sc= 1.69 USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 12 TYR OH : rot -143:sc= 1.1 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 180:sc= 0 USER MOD Single : B 37 LYS NZ :NH3+ 165:sc= -0.0311 (180deg=-0.256) USER MOD Single : B 42 MET CE :methyl 145:sc= -2.36 (180deg=-5.75!) USER MOD ----------------------------------------------------------------- ATOM 72 N THR A 5 -7.304 0.954 -11.107 1.00 3.14 N ATOM 73 CA THR A 5 -7.161 1.057 -9.669 1.00 3.01 C ATOM 74 C THR A 5 -8.524 0.817 -9.081 1.00 2.85 C ATOM 75 O THR A 5 -9.522 0.877 -9.799 1.00 2.89 O ATOM 76 CB THR A 5 -6.631 2.430 -9.206 1.00 3.29 C ATOM 77 OG1 THR A 5 -7.492 3.481 -9.660 1.00 3.55 O ATOM 78 CG2 THR A 5 -5.220 2.661 -9.708 1.00 3.52 C ATOM 0 HA THR A 5 -6.426 0.325 -9.334 1.00 3.01 H new ATOM 0 HB THR A 5 -6.616 2.434 -8.116 1.00 3.29 H new ATOM 0 HG1 THR A 5 -7.409 3.575 -10.632 1.00 3.55 H new ATOM 0 HG21 THR A 5 -4.868 3.635 -9.369 1.00 3.52 H new ATOM 0 HG22 THR A 5 -4.563 1.883 -9.319 1.00 3.52 H new ATOM 0 HG23 THR A 5 -5.212 2.632 -10.798 1.00 3.52 H new ATOM 86 N LEU A 6 -8.598 0.531 -7.802 1.00 2.72 N ATOM 87 CA LEU A 6 -9.898 0.286 -7.208 1.00 2.62 C ATOM 88 C LEU A 6 -10.811 1.506 -7.352 1.00 2.85 C ATOM 89 O LEU A 6 -12.034 1.382 -7.354 1.00 2.79 O ATOM 90 CB LEU A 6 -9.757 -0.155 -5.768 1.00 2.55 C ATOM 91 CG LEU A 6 -10.104 -1.615 -5.537 1.00 2.31 C ATOM 92 CD1 LEU A 6 -10.088 -1.940 -4.055 1.00 2.37 C ATOM 93 CD2 LEU A 6 -11.457 -1.941 -6.153 1.00 2.25 C ATOM 0 H LEU A 6 -7.803 0.463 -7.167 1.00 2.72 H new ATOM 0 HA LEU A 6 -10.374 -0.531 -7.751 1.00 2.62 H new ATOM 0 HB2 LEU A 6 -8.732 0.021 -5.443 1.00 2.55 H new ATOM 0 HB3 LEU A 6 -10.400 0.465 -5.143 1.00 2.55 H new ATOM 0 HG LEU A 6 -9.350 -2.233 -6.024 1.00 2.31 H new ATOM 0 HD11 LEU A 6 -10.339 -2.991 -3.910 1.00 2.37 H new ATOM 0 HD12 LEU A 6 -9.095 -1.745 -3.651 1.00 2.37 H new ATOM 0 HD13 LEU A 6 -10.819 -1.318 -3.538 1.00 2.37 H new ATOM 0 HD21 LEU A 6 -11.692 -2.991 -5.979 1.00 2.25 H new ATOM 0 HD22 LEU A 6 -12.225 -1.317 -5.696 1.00 2.25 H new ATOM 0 HD23 LEU A 6 -11.424 -1.749 -7.225 1.00 2.25 H new ATOM 105 N TYR A 7 -10.196 2.673 -7.496 1.00 3.13 N ATOM 106 CA TYR A 7 -10.924 3.934 -7.678 1.00 3.41 C ATOM 107 C TYR A 7 -11.693 3.926 -8.996 1.00 3.42 C ATOM 108 O TYR A 7 -12.831 4.381 -9.086 1.00 3.50 O ATOM 109 CB TYR A 7 -9.953 5.116 -7.710 1.00 3.74 C ATOM 110 CG TYR A 7 -9.410 5.533 -6.370 1.00 3.86 C ATOM 111 CD1 TYR A 7 -10.244 6.042 -5.387 1.00 3.98 C ATOM 112 CD2 TYR A 7 -8.051 5.440 -6.102 1.00 3.89 C ATOM 113 CE1 TYR A 7 -9.735 6.446 -4.166 1.00 4.16 C ATOM 114 CE2 TYR A 7 -7.537 5.842 -4.889 1.00 4.04 C ATOM 115 CZ TYR A 7 -8.382 6.346 -3.923 1.00 4.20 C ATOM 116 OH TYR A 7 -7.871 6.753 -2.714 1.00 4.39 O ATOM 0 H TYR A 7 -9.181 2.778 -7.491 1.00 3.13 H new ATOM 0 HA TYR A 7 -11.614 4.035 -6.840 1.00 3.41 H new ATOM 0 HB2 TYR A 7 -9.116 4.861 -8.360 1.00 3.74 H new ATOM 0 HB3 TYR A 7 -10.459 5.970 -8.161 1.00 3.74 H new ATOM 0 HD1 TYR A 7 -11.304 6.124 -5.577 1.00 3.98 H new ATOM 0 HD2 TYR A 7 -7.386 5.046 -6.857 1.00 3.89 H new ATOM 0 HE1 TYR A 7 -10.395 6.838 -3.406 1.00 4.16 H new ATOM 0 HE2 TYR A 7 -6.477 5.763 -4.695 1.00 4.04 H new ATOM 0 HH TYR A 7 -6.901 6.614 -2.705 1.00 4.39 H new ATOM 126 N ASP A 8 -11.034 3.375 -9.999 1.00 3.37 N ATOM 127 CA ASP A 8 -11.540 3.294 -11.363 1.00 3.45 C ATOM 128 C ASP A 8 -12.757 2.395 -11.416 1.00 3.21 C ATOM 129 O ASP A 8 -13.756 2.724 -12.052 1.00 3.31 O ATOM 130 CB ASP A 8 -10.419 2.785 -12.282 1.00 3.49 C ATOM 131 CG ASP A 8 -9.307 3.800 -12.483 1.00 3.79 C ATOM 132 OD1 ASP A 8 -9.607 4.905 -12.984 1.00 4.13 O ATOM 133 OD2 ASP A 8 -8.138 3.501 -12.152 1.00 3.72 O ATOM 0 H ASP A 8 -10.109 2.960 -9.888 1.00 3.37 H new ATOM 0 HA ASP A 8 -11.850 4.281 -11.707 1.00 3.45 H new ATOM 0 HB2 ASP A 8 -9.998 1.872 -11.860 1.00 3.49 H new ATOM 0 HB3 ASP A 8 -10.843 2.522 -13.251 1.00 3.49 H new ATOM 138 N VAL A 9 -12.678 1.265 -10.726 1.00 2.91 N ATOM 139 CA VAL A 9 -13.781 0.333 -10.685 1.00 2.70 C ATOM 140 C VAL A 9 -14.917 0.948 -9.904 1.00 2.72 C ATOM 141 O VAL A 9 -16.074 0.862 -10.282 1.00 2.70 O ATOM 142 CB VAL A 9 -13.360 -0.986 -10.022 1.00 2.43 C ATOM 143 CG1 VAL A 9 -14.553 -1.889 -9.816 1.00 2.28 C ATOM 144 CG2 VAL A 9 -12.308 -1.688 -10.852 1.00 2.45 C ATOM 0 H VAL A 9 -11.859 0.978 -10.190 1.00 2.91 H new ATOM 0 HA VAL A 9 -14.097 0.119 -11.706 1.00 2.70 H new ATOM 0 HB VAL A 9 -12.934 -0.752 -9.046 1.00 2.43 H new ATOM 0 HG11 VAL A 9 -14.230 -2.817 -9.345 1.00 2.28 H new ATOM 0 HG12 VAL A 9 -15.280 -1.391 -9.175 1.00 2.28 H new ATOM 0 HG13 VAL A 9 -15.011 -2.112 -10.780 1.00 2.28 H new ATOM 0 HG21 VAL A 9 -12.023 -2.621 -10.365 1.00 2.45 H new ATOM 0 HG22 VAL A 9 -12.710 -1.904 -11.842 1.00 2.45 H new ATOM 0 HG23 VAL A 9 -11.432 -1.046 -10.948 1.00 2.45 H new ATOM 154 N ALA A 10 -14.543 1.586 -8.814 1.00 2.80 N ATOM 155 CA ALA A 10 -15.491 2.242 -7.923 1.00 2.91 C ATOM 156 C ALA A 10 -16.330 3.269 -8.662 1.00 3.14 C ATOM 157 O ALA A 10 -17.561 3.256 -8.588 1.00 3.12 O ATOM 158 CB ALA A 10 -14.721 2.894 -6.789 1.00 3.09 C ATOM 0 H ALA A 10 -13.571 1.667 -8.516 1.00 2.80 H new ATOM 0 HA ALA A 10 -16.179 1.497 -7.524 1.00 2.91 H new ATOM 0 HB1 ALA A 10 -15.418 3.389 -6.113 1.00 3.09 H new ATOM 0 HB2 ALA A 10 -14.165 2.133 -6.242 1.00 3.09 H new ATOM 0 HB3 ALA A 10 -14.026 3.629 -7.196 1.00 3.09 H new ATOM 164 N GLU A 11 -15.662 4.113 -9.417 1.00 3.37 N ATOM 165 CA GLU A 11 -16.320 5.154 -10.159 1.00 3.64 C ATOM 166 C GLU A 11 -17.210 4.535 -11.223 1.00 3.52 C ATOM 167 O GLU A 11 -18.381 4.886 -11.360 1.00 3.57 O ATOM 168 CB GLU A 11 -15.274 6.071 -10.779 1.00 3.95 C ATOM 169 CG GLU A 11 -15.854 7.334 -11.360 1.00 4.31 C ATOM 170 CD GLU A 11 -15.811 8.505 -10.395 1.00 4.89 C ATOM 171 OE1 GLU A 11 -14.699 8.925 -10.013 1.00 5.24 O ATOM 172 OE2 GLU A 11 -16.890 9.023 -10.025 1.00 5.23 O ATOM 0 H GLU A 11 -14.649 4.093 -9.531 1.00 3.37 H new ATOM 0 HA GLU A 11 -16.947 5.749 -9.495 1.00 3.64 H new ATOM 0 HB2 GLU A 11 -14.537 6.334 -10.020 1.00 3.95 H new ATOM 0 HB3 GLU A 11 -14.745 5.529 -11.563 1.00 3.95 H new ATOM 0 HG2 GLU A 11 -15.306 7.596 -12.265 1.00 4.31 H new ATOM 0 HG3 GLU A 11 -16.887 7.151 -11.655 1.00 4.31 H new ATOM 179 N TYR A 12 -16.633 3.608 -11.973 1.00 3.40 N ATOM 180 CA TYR A 12 -17.345 2.911 -13.030 1.00 3.35 C ATOM 181 C TYR A 12 -18.524 2.110 -12.482 1.00 3.08 C ATOM 182 O TYR A 12 -19.528 1.924 -13.169 1.00 3.11 O ATOM 183 CB TYR A 12 -16.393 1.970 -13.755 1.00 3.31 C ATOM 184 CG TYR A 12 -17.009 1.281 -14.943 1.00 3.39 C ATOM 185 CD1 TYR A 12 -17.423 2.021 -16.034 1.00 3.70 C ATOM 186 CD2 TYR A 12 -17.178 -0.095 -14.974 1.00 3.19 C ATOM 187 CE1 TYR A 12 -17.993 1.414 -17.132 1.00 3.82 C ATOM 188 CE2 TYR A 12 -17.748 -0.716 -16.068 1.00 3.34 C ATOM 189 CZ TYR A 12 -18.141 -0.017 -17.118 1.00 3.64 C ATOM 190 OH TYR A 12 -18.726 -0.574 -18.236 1.00 3.82 O ATOM 0 H TYR A 12 -15.661 3.319 -11.865 1.00 3.40 H new ATOM 0 HA TYR A 12 -17.733 3.660 -13.720 1.00 3.35 H new ATOM 0 HB2 TYR A 12 -15.521 2.534 -14.086 1.00 3.31 H new ATOM 0 HB3 TYR A 12 -16.038 1.216 -13.053 1.00 3.31 H new ATOM 0 HD1 TYR A 12 -17.298 3.094 -16.026 1.00 3.70 H new ATOM 0 HD2 TYR A 12 -16.859 -0.690 -14.131 1.00 3.19 H new ATOM 0 HE1 TYR A 12 -18.320 1.997 -17.980 1.00 3.82 H new ATOM 0 HE2 TYR A 12 -17.874 -1.789 -16.065 1.00 3.34 H new ATOM 0 HH TYR A 12 -19.324 -1.302 -17.964 1.00 3.82 H new ATOM 200 N ALA A 13 -18.409 1.642 -11.244 1.00 2.87 N ATOM 201 CA ALA A 13 -19.475 0.855 -10.647 1.00 2.66 C ATOM 202 C ALA A 13 -20.563 1.782 -10.153 1.00 2.78 C ATOM 203 O ALA A 13 -21.732 1.417 -10.066 1.00 2.70 O ATOM 204 CB ALA A 13 -18.946 0.035 -9.494 1.00 2.47 C ATOM 0 H ALA A 13 -17.599 1.793 -10.643 1.00 2.87 H new ATOM 0 HA ALA A 13 -19.879 0.177 -11.399 1.00 2.66 H new ATOM 0 HB1 ALA A 13 -19.758 -0.548 -9.059 1.00 2.47 H new ATOM 0 HB2 ALA A 13 -18.168 -0.639 -9.853 1.00 2.47 H new ATOM 0 HB3 ALA A 13 -18.530 0.699 -8.736 1.00 2.47 H new ATOM 210 N GLY A 14 -20.149 2.993 -9.830 1.00 3.02 N ATOM 211 CA GLY A 14 -21.066 3.999 -9.363 1.00 3.22 C ATOM 212 C GLY A 14 -21.214 3.923 -7.876 1.00 3.21 C ATOM 213 O GLY A 14 -22.284 4.170 -7.319 1.00 3.28 O ATOM 0 H GLY A 14 -19.177 3.298 -9.885 1.00 3.02 H new ATOM 0 HA2 GLY A 14 -20.707 4.988 -9.649 1.00 3.22 H new ATOM 0 HA3 GLY A 14 -22.037 3.863 -9.839 1.00 3.22 H new ATOM 217 N VAL A 15 -20.122 3.545 -7.247 1.00 3.16 N ATOM 218 CA VAL A 15 -20.067 3.384 -5.811 1.00 3.22 C ATOM 219 C VAL A 15 -18.758 3.923 -5.284 1.00 3.39 C ATOM 220 O VAL A 15 -17.741 3.855 -5.965 1.00 3.33 O ATOM 221 CB VAL A 15 -20.216 1.913 -5.422 1.00 2.96 C ATOM 222 CG1 VAL A 15 -21.652 1.476 -5.558 1.00 2.89 C ATOM 223 CG2 VAL A 15 -19.340 1.072 -6.307 1.00 2.72 C ATOM 0 H VAL A 15 -19.242 3.340 -7.721 1.00 3.16 H new ATOM 0 HA VAL A 15 -20.893 3.942 -5.371 1.00 3.22 H new ATOM 0 HB VAL A 15 -19.913 1.788 -4.383 1.00 2.96 H new ATOM 0 HG11 VAL A 15 -21.741 0.427 -5.277 1.00 2.89 H new ATOM 0 HG12 VAL A 15 -22.280 2.081 -4.904 1.00 2.89 H new ATOM 0 HG13 VAL A 15 -21.975 1.604 -6.591 1.00 2.89 H new ATOM 0 HG21 VAL A 15 -19.445 0.023 -6.031 1.00 2.72 H new ATOM 0 HG22 VAL A 15 -19.638 1.205 -7.347 1.00 2.72 H new ATOM 0 HG23 VAL A 15 -18.301 1.377 -6.186 1.00 2.72 H new ATOM 233 N SER A 16 -18.782 4.491 -4.099 1.00 3.63 N ATOM 234 CA SER A 16 -17.572 5.041 -3.522 1.00 3.82 C ATOM 235 C SER A 16 -16.485 3.984 -3.444 1.00 3.58 C ATOM 236 O SER A 16 -16.752 2.785 -3.348 1.00 3.34 O ATOM 237 CB SER A 16 -17.829 5.642 -2.149 1.00 4.13 C ATOM 238 OG SER A 16 -18.755 6.711 -2.235 1.00 4.34 O ATOM 0 H SER A 16 -19.616 4.585 -3.520 1.00 3.63 H new ATOM 0 HA SER A 16 -17.232 5.843 -4.177 1.00 3.82 H new ATOM 0 HB2 SER A 16 -18.213 4.875 -1.477 1.00 4.13 H new ATOM 0 HB3 SER A 16 -16.892 6.000 -1.722 1.00 4.13 H new ATOM 0 HG SER A 16 -18.909 7.083 -1.342 1.00 4.34 H new ATOM 244 N TYR A 17 -15.269 4.457 -3.491 1.00 3.68 N ATOM 245 CA TYR A 17 -14.090 3.615 -3.441 1.00 3.49 C ATOM 246 C TYR A 17 -14.120 2.680 -2.243 1.00 3.42 C ATOM 247 O TYR A 17 -13.972 1.467 -2.379 1.00 3.16 O ATOM 248 CB TYR A 17 -12.886 4.525 -3.333 1.00 3.71 C ATOM 249 CG TYR A 17 -11.609 3.781 -3.139 1.00 3.56 C ATOM 250 CD1 TYR A 17 -11.071 3.057 -4.177 1.00 3.31 C ATOM 251 CD2 TYR A 17 -10.944 3.809 -1.927 1.00 3.69 C ATOM 252 CE1 TYR A 17 -9.899 2.379 -4.029 1.00 3.18 C ATOM 253 CE2 TYR A 17 -9.760 3.124 -1.759 1.00 3.55 C ATOM 254 CZ TYR A 17 -9.237 2.409 -2.819 1.00 3.28 C ATOM 255 OH TYR A 17 -8.054 1.729 -2.668 1.00 3.16 O ATOM 0 H TYR A 17 -15.059 5.452 -3.566 1.00 3.68 H new ATOM 0 HA TYR A 17 -14.049 2.998 -4.339 1.00 3.49 H new ATOM 0 HB2 TYR A 17 -12.813 5.131 -4.236 1.00 3.71 H new ATOM 0 HB3 TYR A 17 -13.030 5.212 -2.499 1.00 3.71 H new ATOM 0 HD1 TYR A 17 -11.586 3.025 -5.126 1.00 3.31 H new ATOM 0 HD2 TYR A 17 -11.357 4.373 -1.104 1.00 3.69 H new ATOM 0 HE1 TYR A 17 -9.489 1.819 -4.857 1.00 3.18 H new ATOM 0 HE2 TYR A 17 -9.247 3.146 -0.809 1.00 3.55 H new ATOM 0 HH TYR A 17 -7.719 1.855 -1.756 1.00 3.16 H new ATOM 265 N GLN A 18 -14.356 3.263 -1.084 1.00 3.70 N ATOM 266 CA GLN A 18 -14.403 2.527 0.172 1.00 3.76 C ATOM 267 C GLN A 18 -15.493 1.449 0.162 1.00 3.60 C ATOM 268 O GLN A 18 -15.427 0.482 0.921 1.00 3.59 O ATOM 269 CB GLN A 18 -14.616 3.516 1.314 1.00 4.16 C ATOM 270 CG GLN A 18 -13.468 3.566 2.304 1.00 4.57 C ATOM 271 CD GLN A 18 -12.152 3.956 1.656 1.00 5.01 C ATOM 272 OE1 GLN A 18 -11.383 3.101 1.224 1.00 5.50 O ATOM 273 NE2 GLN A 18 -11.885 5.252 1.581 1.00 5.22 N ATOM 0 H GLN A 18 -14.522 4.264 -0.983 1.00 3.70 H new ATOM 0 HA GLN A 18 -13.456 2.006 0.311 1.00 3.76 H new ATOM 0 HB2 GLN A 18 -14.767 4.512 0.896 1.00 4.16 H new ATOM 0 HB3 GLN A 18 -15.530 3.251 1.845 1.00 4.16 H new ATOM 0 HG2 GLN A 18 -13.705 4.279 3.093 1.00 4.57 H new ATOM 0 HG3 GLN A 18 -13.360 2.590 2.778 1.00 4.57 H new ATOM 0 HE21 GLN A 18 -12.549 5.932 1.951 1.00 5.22 H new ATOM 0 HE22 GLN A 18 -11.015 5.570 1.153 1.00 5.22 H new ATOM 282 N THR A 19 -16.494 1.628 -0.695 1.00 3.52 N ATOM 283 CA THR A 19 -17.583 0.681 -0.821 1.00 3.39 C ATOM 284 C THR A 19 -17.104 -0.610 -1.475 1.00 3.07 C ATOM 285 O THR A 19 -17.112 -1.674 -0.853 1.00 3.08 O ATOM 286 CB THR A 19 -18.720 1.292 -1.670 1.00 3.36 C ATOM 287 OG1 THR A 19 -18.954 2.644 -1.253 1.00 3.65 O ATOM 288 CG2 THR A 19 -20.000 0.490 -1.548 1.00 3.31 C ATOM 0 H THR A 19 -16.568 2.433 -1.317 1.00 3.52 H new ATOM 0 HA THR A 19 -17.953 0.454 0.179 1.00 3.39 H new ATOM 0 HB THR A 19 -18.411 1.271 -2.715 1.00 3.36 H new ATOM 0 HG1 THR A 19 -19.674 3.033 -1.792 1.00 3.65 H new ATOM 0 HG21 THR A 19 -20.777 0.950 -2.159 1.00 3.31 H new ATOM 0 HG22 THR A 19 -19.825 -0.530 -1.891 1.00 3.31 H new ATOM 0 HG23 THR A 19 -20.320 0.472 -0.506 1.00 3.31 H new ATOM 296 N VAL A 20 -16.640 -0.496 -2.715 1.00 2.85 N ATOM 297 CA VAL A 20 -16.177 -1.648 -3.478 1.00 2.58 C ATOM 298 C VAL A 20 -14.882 -2.234 -2.925 1.00 2.57 C ATOM 299 O VAL A 20 -14.639 -3.430 -3.058 1.00 2.46 O ATOM 300 CB VAL A 20 -16.072 -1.337 -4.993 1.00 2.42 C ATOM 301 CG1 VAL A 20 -16.474 0.090 -5.291 1.00 2.61 C ATOM 302 CG2 VAL A 20 -14.698 -1.597 -5.573 1.00 2.31 C ATOM 0 H VAL A 20 -16.575 0.390 -3.216 1.00 2.85 H new ATOM 0 HA VAL A 20 -16.938 -2.419 -3.362 1.00 2.58 H new ATOM 0 HB VAL A 20 -16.766 -2.027 -5.473 1.00 2.42 H new ATOM 0 HG11 VAL A 20 -16.389 0.276 -6.362 1.00 2.61 H new ATOM 0 HG12 VAL A 20 -17.505 0.251 -4.975 1.00 2.61 H new ATOM 0 HG13 VAL A 20 -15.818 0.773 -4.751 1.00 2.61 H new ATOM 0 HG21 VAL A 20 -14.701 -1.357 -6.636 1.00 2.31 H new ATOM 0 HG22 VAL A 20 -13.964 -0.974 -5.062 1.00 2.31 H new ATOM 0 HG23 VAL A 20 -14.439 -2.647 -5.439 1.00 2.31 H new ATOM 312 N SER A 21 -14.049 -1.402 -2.320 1.00 2.73 N ATOM 313 CA SER A 21 -12.804 -1.889 -1.732 1.00 2.74 C ATOM 314 C SER A 21 -13.111 -2.961 -0.686 1.00 2.85 C ATOM 315 O SER A 21 -12.455 -4.002 -0.626 1.00 2.78 O ATOM 316 CB SER A 21 -12.003 -0.746 -1.102 1.00 2.97 C ATOM 317 OG SER A 21 -11.678 0.238 -2.067 1.00 3.19 O ATOM 0 H SER A 21 -14.206 -0.399 -2.222 1.00 2.73 H new ATOM 0 HA SER A 21 -12.196 -2.323 -2.526 1.00 2.74 H new ATOM 0 HB2 SER A 21 -12.581 -0.293 -0.296 1.00 2.97 H new ATOM 0 HB3 SER A 21 -11.089 -1.140 -0.657 1.00 2.97 H new ATOM 0 HG SER A 21 -12.499 0.665 -2.388 1.00 3.19 H new ATOM 323 N ARG A 22 -14.139 -2.704 0.116 1.00 3.06 N ATOM 324 CA ARG A 22 -14.569 -3.635 1.138 1.00 3.25 C ATOM 325 C ARG A 22 -15.194 -4.845 0.471 1.00 3.12 C ATOM 326 O ARG A 22 -15.101 -5.962 0.967 1.00 3.25 O ATOM 327 CB ARG A 22 -15.561 -2.936 2.079 1.00 3.54 C ATOM 328 CG ARG A 22 -16.692 -3.823 2.571 1.00 3.73 C ATOM 329 CD ARG A 22 -17.923 -3.007 2.937 1.00 3.83 C ATOM 330 NE ARG A 22 -17.595 -1.863 3.788 1.00 3.92 N ATOM 331 CZ ARG A 22 -18.437 -0.865 4.058 1.00 4.17 C ATOM 332 NH1 ARG A 22 -19.680 -0.888 3.581 1.00 4.31 N ATOM 333 NH2 ARG A 22 -18.037 0.152 4.814 1.00 4.44 N ATOM 0 H ARG A 22 -14.691 -1.848 0.072 1.00 3.06 H new ATOM 0 HA ARG A 22 -13.719 -3.970 1.733 1.00 3.25 H new ATOM 0 HB2 ARG A 22 -15.016 -2.552 2.941 1.00 3.54 H new ATOM 0 HB3 ARG A 22 -15.988 -2.076 1.563 1.00 3.54 H new ATOM 0 HG2 ARG A 22 -16.951 -4.547 1.798 1.00 3.73 H new ATOM 0 HG3 ARG A 22 -16.359 -4.390 3.440 1.00 3.73 H new ATOM 0 HD2 ARG A 22 -18.406 -2.653 2.026 1.00 3.83 H new ATOM 0 HD3 ARG A 22 -18.641 -3.646 3.451 1.00 3.83 H new ATOM 0 HE ARG A 22 -16.663 -1.827 4.201 1.00 3.92 H new ATOM 0 HH11 ARG A 22 -19.991 -1.671 3.007 1.00 4.31 H new ATOM 0 HH12 ARG A 22 -20.321 -0.122 3.790 1.00 4.31 H new ATOM 0 HH21 ARG A 22 -17.088 0.168 5.186 1.00 4.44 H new ATOM 0 HH22 ARG A 22 -18.679 0.917 5.022 1.00 4.44 H new ATOM 347 N VAL A 23 -15.795 -4.598 -0.682 1.00 2.91 N ATOM 348 CA VAL A 23 -16.448 -5.630 -1.457 1.00 2.82 C ATOM 349 C VAL A 23 -15.415 -6.635 -1.948 1.00 2.72 C ATOM 350 O VAL A 23 -15.592 -7.842 -1.806 1.00 2.86 O ATOM 351 CB VAL A 23 -17.196 -5.020 -2.656 1.00 2.62 C ATOM 352 CG1 VAL A 23 -17.734 -6.099 -3.560 1.00 2.56 C ATOM 353 CG2 VAL A 23 -18.316 -4.103 -2.192 1.00 2.76 C ATOM 0 H VAL A 23 -15.841 -3.671 -1.105 1.00 2.91 H new ATOM 0 HA VAL A 23 -17.173 -6.136 -0.820 1.00 2.82 H new ATOM 0 HB VAL A 23 -16.483 -4.423 -3.224 1.00 2.62 H new ATOM 0 HG11 VAL A 23 -18.258 -5.642 -4.400 1.00 2.56 H new ATOM 0 HG12 VAL A 23 -16.909 -6.705 -3.934 1.00 2.56 H new ATOM 0 HG13 VAL A 23 -18.425 -6.731 -3.001 1.00 2.56 H new ATOM 0 HG21 VAL A 23 -18.828 -3.686 -3.059 1.00 2.76 H new ATOM 0 HG22 VAL A 23 -19.026 -4.671 -1.591 1.00 2.76 H new ATOM 0 HG23 VAL A 23 -17.899 -3.294 -1.593 1.00 2.76 H new ATOM 363 N VAL A 24 -14.326 -6.113 -2.506 1.00 2.54 N ATOM 364 CA VAL A 24 -13.239 -6.947 -3.002 1.00 2.46 C ATOM 365 C VAL A 24 -12.595 -7.719 -1.842 1.00 2.68 C ATOM 366 O VAL A 24 -11.973 -8.762 -2.041 1.00 2.72 O ATOM 367 CB VAL A 24 -12.172 -6.090 -3.747 1.00 2.28 C ATOM 368 CG1 VAL A 24 -10.859 -6.840 -3.906 1.00 2.42 C ATOM 369 CG2 VAL A 24 -12.692 -5.652 -5.113 1.00 2.15 C ATOM 0 H VAL A 24 -14.174 -5.111 -2.626 1.00 2.54 H new ATOM 0 HA VAL A 24 -13.652 -7.661 -3.714 1.00 2.46 H new ATOM 0 HB VAL A 24 -11.983 -5.206 -3.137 1.00 2.28 H new ATOM 0 HG11 VAL A 24 -10.141 -6.209 -4.430 1.00 2.42 H new ATOM 0 HG12 VAL A 24 -10.466 -7.098 -2.923 1.00 2.42 H new ATOM 0 HG13 VAL A 24 -11.028 -7.751 -4.480 1.00 2.42 H new ATOM 0 HG21 VAL A 24 -11.932 -5.055 -5.617 1.00 2.15 H new ATOM 0 HG22 VAL A 24 -12.920 -6.532 -5.715 1.00 2.15 H new ATOM 0 HG23 VAL A 24 -13.596 -5.056 -4.984 1.00 2.15 H new ATOM 508 N THR A 34 -25.150 -3.430 -5.693 1.00 2.54 N ATOM 509 CA THR A 34 -23.859 -2.846 -5.424 1.00 2.50 C ATOM 510 C THR A 34 -22.735 -3.796 -5.794 1.00 2.40 C ATOM 511 O THR A 34 -21.834 -3.428 -6.543 1.00 2.28 O ATOM 512 CB THR A 34 -23.716 -2.479 -3.950 1.00 2.73 C ATOM 513 OG1 THR A 34 -24.912 -1.829 -3.498 1.00 2.86 O ATOM 514 CG2 THR A 34 -22.511 -1.578 -3.769 1.00 2.75 C ATOM 0 HA THR A 34 -23.790 -1.946 -6.034 1.00 2.50 H new ATOM 0 HB THR A 34 -23.568 -3.381 -3.356 1.00 2.73 H new ATOM 0 HG1 THR A 34 -25.691 -2.250 -3.917 1.00 2.86 H new ATOM 0 HG21 THR A 34 -22.408 -1.315 -2.716 1.00 2.75 H new ATOM 0 HG22 THR A 34 -21.614 -2.099 -4.102 1.00 2.75 H new ATOM 0 HG23 THR A 34 -22.643 -0.671 -4.358 1.00 2.75 H new ATOM 522 N ARG A 35 -22.808 -5.023 -5.302 1.00 2.51 N ATOM 523 CA ARG A 35 -21.768 -6.001 -5.571 1.00 2.50 C ATOM 524 C ARG A 35 -21.729 -6.326 -7.053 1.00 2.38 C ATOM 525 O ARG A 35 -20.661 -6.494 -7.632 1.00 2.33 O ATOM 526 CB ARG A 35 -22.002 -7.278 -4.767 1.00 2.77 C ATOM 527 CG ARG A 35 -22.020 -7.057 -3.266 1.00 2.94 C ATOM 528 CD ARG A 35 -22.244 -8.358 -2.516 1.00 3.35 C ATOM 529 NE ARG A 35 -23.373 -9.117 -3.055 1.00 3.39 N ATOM 530 CZ ARG A 35 -24.427 -9.501 -2.339 1.00 3.73 C ATOM 531 NH1 ARG A 35 -24.526 -9.170 -1.055 1.00 4.16 N ATOM 532 NH2 ARG A 35 -25.389 -10.212 -2.911 1.00 3.92 N ATOM 0 H ARG A 35 -23.572 -5.363 -4.718 1.00 2.51 H new ATOM 0 HA ARG A 35 -20.811 -5.573 -5.271 1.00 2.50 H new ATOM 0 HB2 ARG A 35 -22.950 -7.721 -5.072 1.00 2.77 H new ATOM 0 HB3 ARG A 35 -21.221 -7.999 -5.010 1.00 2.77 H new ATOM 0 HG2 ARG A 35 -21.076 -6.612 -2.951 1.00 2.94 H new ATOM 0 HG3 ARG A 35 -22.808 -6.348 -3.011 1.00 2.94 H new ATOM 0 HD2 ARG A 35 -21.341 -8.966 -2.568 1.00 3.35 H new ATOM 0 HD3 ARG A 35 -22.423 -8.142 -1.463 1.00 3.35 H new ATOM 0 HE ARG A 35 -23.351 -9.368 -4.043 1.00 3.39 H new ATOM 0 HH11 ARG A 35 -23.791 -8.618 -0.612 1.00 4.16 H new ATOM 0 HH12 ARG A 35 -25.337 -9.468 -0.513 1.00 4.16 H new ATOM 0 HH21 ARG A 35 -25.320 -10.463 -3.897 1.00 3.92 H new ATOM 0 HH22 ARG A 35 -26.198 -10.508 -2.365 1.00 3.92 H new ATOM 546 N GLU A 36 -22.905 -6.378 -7.659 1.00 2.39 N ATOM 547 CA GLU A 36 -23.024 -6.680 -9.078 1.00 2.38 C ATOM 548 C GLU A 36 -22.422 -5.550 -9.897 1.00 2.27 C ATOM 549 O GLU A 36 -21.892 -5.768 -10.980 1.00 2.33 O ATOM 550 CB GLU A 36 -24.493 -6.893 -9.474 1.00 2.47 C ATOM 551 CG GLU A 36 -25.303 -7.686 -8.456 1.00 2.59 C ATOM 552 CD GLU A 36 -25.577 -9.120 -8.881 1.00 3.03 C ATOM 553 OE1 GLU A 36 -26.150 -9.320 -9.975 1.00 3.21 O ATOM 554 OE2 GLU A 36 -25.194 -10.052 -8.136 1.00 3.55 O ATOM 0 H GLU A 36 -23.795 -6.214 -7.188 1.00 2.39 H new ATOM 0 HA GLU A 36 -22.480 -7.603 -9.280 1.00 2.38 H new ATOM 0 HB2 GLU A 36 -24.964 -5.921 -9.619 1.00 2.47 H new ATOM 0 HB3 GLU A 36 -24.528 -7.410 -10.433 1.00 2.47 H new ATOM 0 HG2 GLU A 36 -24.769 -7.693 -7.506 1.00 2.59 H new ATOM 0 HG3 GLU A 36 -26.252 -7.179 -8.285 1.00 2.59 H new ATOM 561 N LYS A 37 -22.497 -4.337 -9.355 1.00 2.21 N ATOM 562 CA LYS A 37 -21.960 -3.165 -10.026 1.00 2.23 C ATOM 563 C LYS A 37 -20.447 -3.126 -9.896 1.00 2.19 C ATOM 564 O LYS A 37 -19.750 -2.881 -10.874 1.00 2.26 O ATOM 565 CB LYS A 37 -22.578 -1.884 -9.464 1.00 2.31 C ATOM 566 CG LYS A 37 -23.611 -1.259 -10.391 1.00 2.44 C ATOM 567 CD LYS A 37 -24.815 -0.739 -9.623 1.00 2.48 C ATOM 568 CE LYS A 37 -24.460 0.450 -8.745 1.00 2.57 C ATOM 569 NZ LYS A 37 -24.300 1.704 -9.536 1.00 2.84 N ATOM 0 H LYS A 37 -22.926 -4.144 -8.450 1.00 2.21 H new ATOM 0 HA LYS A 37 -22.217 -3.231 -11.083 1.00 2.23 H new ATOM 0 HB2 LYS A 37 -23.047 -2.105 -8.505 1.00 2.31 H new ATOM 0 HB3 LYS A 37 -21.786 -1.160 -9.273 1.00 2.31 H new ATOM 0 HG2 LYS A 37 -23.153 -0.441 -10.947 1.00 2.44 H new ATOM 0 HG3 LYS A 37 -23.938 -1.998 -11.123 1.00 2.44 H new ATOM 0 HD2 LYS A 37 -25.596 -0.450 -10.326 1.00 2.48 H new ATOM 0 HD3 LYS A 37 -25.223 -1.538 -9.004 1.00 2.48 H new ATOM 0 HE2 LYS A 37 -25.239 0.592 -7.995 1.00 2.57 H new ATOM 0 HE3 LYS A 37 -23.535 0.240 -8.208 1.00 2.57 H new ATOM 0 HZ1 LYS A 37 -24.210 2.513 -8.889 1.00 2.84 H new ATOM 0 HZ2 LYS A 37 -23.446 1.636 -10.126 1.00 2.84 H new ATOM 0 HZ3 LYS A 37 -25.132 1.839 -10.145 1.00 2.84 H new ATOM 583 N VAL A 38 -19.935 -3.370 -8.689 1.00 2.13 N ATOM 584 CA VAL A 38 -18.488 -3.375 -8.481 1.00 2.10 C ATOM 585 C VAL A 38 -17.867 -4.518 -9.288 1.00 2.10 C ATOM 586 O VAL A 38 -16.872 -4.327 -9.988 1.00 2.14 O ATOM 587 CB VAL A 38 -18.106 -3.493 -6.990 1.00 2.11 C ATOM 588 CG1 VAL A 38 -19.014 -2.627 -6.131 1.00 2.26 C ATOM 589 CG2 VAL A 38 -18.126 -4.927 -6.514 1.00 2.12 C ATOM 0 H VAL A 38 -20.489 -3.563 -7.855 1.00 2.13 H new ATOM 0 HA VAL A 38 -18.095 -2.419 -8.827 1.00 2.10 H new ATOM 0 HB VAL A 38 -17.083 -3.132 -6.887 1.00 2.11 H new ATOM 0 HG11 VAL A 38 -18.727 -2.726 -5.084 1.00 2.26 H new ATOM 0 HG12 VAL A 38 -18.919 -1.585 -6.437 1.00 2.26 H new ATOM 0 HG13 VAL A 38 -20.048 -2.949 -6.255 1.00 2.26 H new ATOM 0 HG21 VAL A 38 -17.851 -4.964 -5.460 1.00 2.12 H new ATOM 0 HG22 VAL A 38 -19.127 -5.339 -6.643 1.00 2.12 H new ATOM 0 HG23 VAL A 38 -17.414 -5.513 -7.095 1.00 2.12 H new ATOM 599 N GLU A 39 -18.486 -5.699 -9.188 1.00 2.16 N ATOM 600 CA GLU A 39 -18.047 -6.883 -9.918 1.00 2.30 C ATOM 601 C GLU A 39 -18.073 -6.596 -11.405 1.00 2.42 C ATOM 602 O GLU A 39 -17.152 -6.963 -12.130 1.00 2.56 O ATOM 603 CB GLU A 39 -18.933 -8.095 -9.601 1.00 2.46 C ATOM 604 CG GLU A 39 -18.298 -9.084 -8.632 1.00 2.53 C ATOM 605 CD GLU A 39 -19.043 -10.412 -8.562 1.00 2.89 C ATOM 606 OE1 GLU A 39 -19.028 -11.168 -9.563 1.00 3.12 O ATOM 607 OE2 GLU A 39 -19.666 -10.702 -7.514 1.00 3.27 O ATOM 0 H GLU A 39 -19.304 -5.856 -8.599 1.00 2.16 H new ATOM 0 HA GLU A 39 -17.030 -7.123 -9.606 1.00 2.30 H new ATOM 0 HB2 GLU A 39 -19.876 -7.744 -9.182 1.00 2.46 H new ATOM 0 HB3 GLU A 39 -19.170 -8.613 -10.530 1.00 2.46 H new ATOM 0 HG2 GLU A 39 -17.267 -9.268 -8.933 1.00 2.53 H new ATOM 0 HG3 GLU A 39 -18.265 -8.639 -7.637 1.00 2.53 H new ATOM 614 N ALA A 40 -19.133 -5.931 -11.855 1.00 2.42 N ATOM 615 CA ALA A 40 -19.245 -5.570 -13.253 1.00 2.60 C ATOM 616 C ALA A 40 -18.122 -4.625 -13.618 1.00 2.65 C ATOM 617 O ALA A 40 -17.330 -4.917 -14.499 1.00 2.86 O ATOM 618 CB ALA A 40 -20.580 -4.912 -13.562 1.00 2.61 C ATOM 0 H ALA A 40 -19.917 -5.636 -11.273 1.00 2.42 H new ATOM 0 HA ALA A 40 -19.179 -6.485 -13.842 1.00 2.60 H new ATOM 0 HB1 ALA A 40 -20.623 -4.657 -14.621 1.00 2.61 H new ATOM 0 HB2 ALA A 40 -21.390 -5.601 -13.321 1.00 2.61 H new ATOM 0 HB3 ALA A 40 -20.686 -4.006 -12.966 1.00 2.61 H new ATOM 624 N ALA A 41 -18.020 -3.524 -12.881 1.00 2.52 N ATOM 625 CA ALA A 41 -17.008 -2.518 -13.144 1.00 2.63 C ATOM 626 C ALA A 41 -15.600 -3.091 -13.267 1.00 2.66 C ATOM 627 O ALA A 41 -14.912 -2.833 -14.251 1.00 2.89 O ATOM 628 CB ALA A 41 -17.044 -1.489 -12.049 1.00 2.54 C ATOM 0 H ALA A 41 -18.631 -3.309 -12.093 1.00 2.52 H new ATOM 0 HA ALA A 41 -17.243 -2.070 -14.110 1.00 2.63 H new ATOM 0 HB1 ALA A 41 -16.286 -0.729 -12.239 1.00 2.54 H new ATOM 0 HB2 ALA A 41 -18.028 -1.021 -12.021 1.00 2.54 H new ATOM 0 HB3 ALA A 41 -16.844 -1.970 -11.091 1.00 2.54 H new ATOM 634 N MET A 42 -15.176 -3.881 -12.293 1.00 2.47 N ATOM 635 CA MET A 42 -13.844 -4.473 -12.335 1.00 2.49 C ATOM 636 C MET A 42 -13.736 -5.429 -13.516 1.00 2.73 C ATOM 637 O MET A 42 -12.669 -5.587 -14.093 1.00 2.88 O ATOM 638 CB MET A 42 -13.481 -5.173 -11.024 1.00 2.29 C ATOM 639 CG MET A 42 -14.449 -6.251 -10.605 1.00 2.26 C ATOM 640 SD MET A 42 -14.186 -6.775 -8.906 1.00 2.15 S ATOM 641 CE MET A 42 -14.464 -5.210 -8.090 1.00 2.02 C ATOM 0 H MET A 42 -15.727 -4.127 -11.471 1.00 2.47 H new ATOM 0 HA MET A 42 -13.124 -3.665 -12.466 1.00 2.49 H new ATOM 0 HB2 MET A 42 -12.488 -5.612 -11.123 1.00 2.29 H new ATOM 0 HB3 MET A 42 -13.422 -4.427 -10.232 1.00 2.29 H new ATOM 0 HG2 MET A 42 -15.469 -5.884 -10.717 1.00 2.26 H new ATOM 0 HG3 MET A 42 -14.344 -7.109 -11.269 1.00 2.26 H new ATOM 0 HE1 MET A 42 -14.884 -5.386 -7.099 1.00 2.02 H new ATOM 0 HE2 MET A 42 -13.518 -4.677 -7.994 1.00 2.02 H new ATOM 0 HE3 MET A 42 -15.160 -4.612 -8.678 1.00 2.02 H new ATOM 651 N ALA A 43 -14.847 -6.067 -13.867 1.00 2.80 N ATOM 652 CA ALA A 43 -14.858 -7.025 -14.966 1.00 3.09 C ATOM 653 C ALA A 43 -14.749 -6.320 -16.312 1.00 3.36 C ATOM 654 O ALA A 43 -13.948 -6.700 -17.164 1.00 3.60 O ATOM 655 CB ALA A 43 -16.111 -7.888 -14.922 1.00 3.15 C ATOM 0 H ALA A 43 -15.749 -5.939 -13.408 1.00 2.80 H new ATOM 0 HA ALA A 43 -13.988 -7.671 -14.848 1.00 3.09 H new ATOM 0 HB1 ALA A 43 -16.096 -8.594 -15.752 1.00 3.15 H new ATOM 0 HB2 ALA A 43 -16.143 -8.436 -13.980 1.00 3.15 H new ATOM 0 HB3 ALA A 43 -16.993 -7.253 -15.002 1.00 3.15 H new ATOM 661 N GLU A 44 -15.557 -5.279 -16.484 1.00 3.34 N ATOM 662 CA GLU A 44 -15.585 -4.518 -17.726 1.00 3.63 C ATOM 663 C GLU A 44 -14.278 -3.772 -17.936 1.00 3.73 C ATOM 664 O GLU A 44 -13.723 -3.769 -19.034 1.00 4.02 O ATOM 665 CB GLU A 44 -16.740 -3.521 -17.711 1.00 3.61 C ATOM 666 CG GLU A 44 -18.010 -4.062 -17.087 1.00 3.44 C ATOM 667 CD GLU A 44 -19.243 -3.899 -17.960 1.00 3.74 C ATOM 668 OE1 GLU A 44 -19.446 -4.732 -18.871 1.00 4.09 O ATOM 669 OE2 GLU A 44 -20.003 -2.928 -17.757 1.00 3.86 O ATOM 0 H GLU A 44 -16.205 -4.942 -15.772 1.00 3.34 H new ATOM 0 HA GLU A 44 -15.724 -5.222 -18.546 1.00 3.63 H new ATOM 0 HB2 GLU A 44 -16.430 -2.629 -17.166 1.00 3.61 H new ATOM 0 HB3 GLU A 44 -16.953 -3.211 -18.734 1.00 3.61 H new ATOM 0 HG2 GLU A 44 -17.872 -5.120 -16.865 1.00 3.44 H new ATOM 0 HG3 GLU A 44 -18.180 -3.556 -16.137 1.00 3.44 H new ATOM 676 N LEU A 45 -13.787 -3.142 -16.877 1.00 3.50 N ATOM 677 CA LEU A 45 -12.533 -2.403 -16.966 1.00 3.59 C ATOM 678 C LEU A 45 -11.350 -3.343 -16.850 1.00 3.56 C ATOM 679 O LEU A 45 -10.204 -2.903 -16.925 1.00 3.63 O ATOM 680 CB LEU A 45 -12.411 -1.361 -15.847 1.00 3.41 C ATOM 681 CG LEU A 45 -13.663 -0.550 -15.537 1.00 3.38 C ATOM 682 CD1 LEU A 45 -13.322 0.589 -14.585 1.00 3.36 C ATOM 683 CD2 LEU A 45 -14.305 -0.040 -16.817 1.00 3.71 C ATOM 0 H LEU A 45 -14.230 -3.127 -15.958 1.00 3.50 H new ATOM 0 HA LEU A 45 -12.533 -1.903 -17.935 1.00 3.59 H new ATOM 0 HB2 LEU A 45 -12.101 -1.873 -14.936 1.00 3.41 H new ATOM 0 HB3 LEU A 45 -11.612 -0.668 -16.111 1.00 3.41 H new ATOM 0 HG LEU A 45 -14.392 -1.194 -15.045 1.00 3.38 H new ATOM 0 HD11 LEU A 45 -14.222 1.164 -14.368 1.00 3.36 H new ATOM 0 HD12 LEU A 45 -12.921 0.180 -13.658 1.00 3.36 H new ATOM 0 HD13 LEU A 45 -12.579 1.239 -15.047 1.00 3.36 H new ATOM 0 HD21 LEU A 45 -15.197 0.536 -16.572 1.00 3.71 H new ATOM 0 HD22 LEU A 45 -13.598 0.595 -17.351 1.00 3.71 H new ATOM 0 HD23 LEU A 45 -14.581 -0.885 -17.447 1.00 3.71 H new ATOM 695 N ASN A 46 -11.641 -4.634 -16.660 1.00 3.49 N ATOM 696 CA ASN A 46 -10.610 -5.673 -16.497 1.00 3.50 C ATOM 697 C ASN A 46 -9.957 -5.542 -15.117 1.00 3.19 C ATOM 698 O ASN A 46 -9.694 -6.543 -14.443 1.00 3.08 O ATOM 699 CB ASN A 46 -9.559 -5.594 -17.619 1.00 3.80 C ATOM 700 CG ASN A 46 -8.420 -6.594 -17.468 1.00 3.84 C ATOM 701 OD1 ASN A 46 -8.708 -7.773 -16.937 1.00 4.18 O flip ATOM 702 ND2 ASN A 46 -7.285 -6.311 -17.845 1.00 3.81 N flip ATOM 0 H ASN A 46 -12.595 -4.991 -16.614 1.00 3.49 H new ATOM 0 HA ASN A 46 -11.085 -6.652 -16.568 1.00 3.50 H new ATOM 0 HB2 ASN A 46 -10.051 -5.761 -18.577 1.00 3.80 H new ATOM 0 HB3 ASN A 46 -9.144 -4.586 -17.645 1.00 3.80 H new ATOM 0 HD21 ASN A 46 -7.096 -5.394 -18.250 1.00 3.81 H new ATOM 0 HD22 ASN A 46 -6.532 -6.993 -17.753 1.00 3.81 H new ATOM 1030 N THR B 5 5.953 -9.755 5.360 1.00 2.76 N ATOM 1031 CA THR B 5 5.964 -8.491 4.669 1.00 2.63 C ATOM 1032 C THR B 5 7.416 -8.194 4.384 1.00 2.52 C ATOM 1033 O THR B 5 8.283 -8.753 5.052 1.00 2.57 O ATOM 1034 CB THR B 5 5.365 -7.374 5.539 1.00 2.87 C ATOM 1035 OG1 THR B 5 4.607 -7.942 6.612 1.00 3.17 O ATOM 1036 CG2 THR B 5 4.467 -6.476 4.717 1.00 2.93 C ATOM 0 HA THR B 5 5.365 -8.540 3.760 1.00 2.63 H new ATOM 0 HB THR B 5 6.186 -6.781 5.942 1.00 2.87 H new ATOM 0 HG1 THR B 5 5.064 -8.741 6.949 1.00 3.17 H new ATOM 0 HG21 THR B 5 4.054 -5.693 5.353 1.00 2.93 H new ATOM 0 HG22 THR B 5 5.045 -6.022 3.912 1.00 2.93 H new ATOM 0 HG23 THR B 5 3.654 -7.065 4.293 1.00 2.93 H new ATOM 1044 N LEU B 6 7.722 -7.361 3.408 1.00 2.40 N ATOM 1045 CA LEU B 6 9.124 -7.077 3.140 1.00 2.35 C ATOM 1046 C LEU B 6 9.779 -6.450 4.370 1.00 2.56 C ATOM 1047 O LEU B 6 10.999 -6.443 4.517 1.00 2.56 O ATOM 1048 CB LEU B 6 9.284 -6.228 1.900 1.00 2.33 C ATOM 1049 CG LEU B 6 10.062 -6.901 0.788 1.00 2.21 C ATOM 1050 CD1 LEU B 6 10.279 -5.956 -0.381 1.00 2.35 C ATOM 1051 CD2 LEU B 6 11.387 -7.408 1.318 1.00 2.15 C ATOM 0 H LEU B 6 7.051 -6.884 2.807 1.00 2.40 H new ATOM 0 HA LEU B 6 9.641 -8.015 2.937 1.00 2.35 H new ATOM 0 HB2 LEU B 6 8.296 -5.959 1.527 1.00 2.33 H new ATOM 0 HB3 LEU B 6 9.787 -5.299 2.170 1.00 2.33 H new ATOM 0 HG LEU B 6 9.479 -7.747 0.425 1.00 2.21 H new ATOM 0 HD11 LEU B 6 10.840 -6.468 -1.163 1.00 2.35 H new ATOM 0 HD12 LEU B 6 9.314 -5.638 -0.776 1.00 2.35 H new ATOM 0 HD13 LEU B 6 10.839 -5.083 -0.044 1.00 2.35 H new ATOM 0 HD21 LEU B 6 11.940 -7.891 0.512 1.00 2.15 H new ATOM 0 HD22 LEU B 6 11.968 -6.571 1.707 1.00 2.15 H new ATOM 0 HD23 LEU B 6 11.208 -8.128 2.117 1.00 2.15 H new ATOM 1063 N TYR B 7 8.933 -5.927 5.240 1.00 2.79 N ATOM 1064 CA TYR B 7 9.354 -5.334 6.500 1.00 3.08 C ATOM 1065 C TYR B 7 9.955 -6.405 7.419 1.00 3.12 C ATOM 1066 O TYR B 7 10.939 -6.175 8.118 1.00 3.25 O ATOM 1067 CB TYR B 7 8.148 -4.704 7.190 1.00 3.33 C ATOM 1068 CG TYR B 7 8.019 -3.208 7.022 1.00 3.53 C ATOM 1069 CD1 TYR B 7 9.152 -2.451 6.768 1.00 3.59 C ATOM 1070 CD2 TYR B 7 6.787 -2.549 7.086 1.00 3.70 C ATOM 1071 CE1 TYR B 7 9.073 -1.091 6.580 1.00 3.84 C ATOM 1072 CE2 TYR B 7 6.707 -1.188 6.900 1.00 3.93 C ATOM 1073 CZ TYR B 7 7.714 -0.461 6.778 1.00 4.03 C ATOM 1074 OH TYR B 7 7.767 0.892 6.455 1.00 4.28 O ATOM 0 H TYR B 7 7.924 -5.901 5.091 1.00 2.79 H new ATOM 0 HA TYR B 7 10.109 -4.574 6.297 1.00 3.08 H new ATOM 0 HB2 TYR B 7 7.243 -5.176 6.807 1.00 3.33 H new ATOM 0 HB3 TYR B 7 8.199 -4.931 8.255 1.00 3.33 H new ATOM 0 HD1 TYR B 7 10.115 -2.938 6.717 1.00 3.59 H new ATOM 0 HD2 TYR B 7 5.888 -3.115 7.284 1.00 3.70 H new ATOM 0 HE1 TYR B 7 9.937 -0.504 6.305 1.00 3.84 H new ATOM 0 HE2 TYR B 7 5.730 -0.729 6.858 1.00 3.93 H new ATOM 0 HH TYR B 7 6.883 1.294 6.584 1.00 4.28 H new ATOM 1084 N ASP B 8 9.336 -7.581 7.385 1.00 3.03 N ATOM 1085 CA ASP B 8 9.723 -8.732 8.198 1.00 3.14 C ATOM 1086 C ASP B 8 11.083 -9.229 7.773 1.00 2.96 C ATOM 1087 O ASP B 8 11.932 -9.545 8.605 1.00 3.10 O ATOM 1088 CB ASP B 8 8.675 -9.844 8.057 1.00 3.13 C ATOM 1089 CG ASP B 8 7.373 -9.520 8.757 1.00 3.41 C ATOM 1090 OD1 ASP B 8 7.341 -9.594 10.003 1.00 3.77 O ATOM 1091 OD2 ASP B 8 6.382 -9.187 8.071 1.00 3.29 O ATOM 0 H ASP B 8 8.536 -7.766 6.780 1.00 3.03 H new ATOM 0 HA ASP B 8 9.775 -8.432 9.245 1.00 3.14 H new ATOM 0 HB2 ASP B 8 8.479 -10.019 6.999 1.00 3.13 H new ATOM 0 HB3 ASP B 8 9.079 -10.771 8.464 1.00 3.13 H new ATOM 1096 N VAL B 9 11.288 -9.270 6.464 1.00 2.68 N ATOM 1097 CA VAL B 9 12.541 -9.718 5.900 1.00 2.52 C ATOM 1098 C VAL B 9 13.621 -8.730 6.255 1.00 2.58 C ATOM 1099 O VAL B 9 14.736 -9.089 6.609 1.00 2.60 O ATOM 1100 CB VAL B 9 12.451 -9.833 4.372 1.00 2.28 C ATOM 1101 CG1 VAL B 9 13.803 -10.168 3.787 1.00 2.17 C ATOM 1102 CG2 VAL B 9 11.422 -10.870 3.968 1.00 2.28 C ATOM 0 H VAL B 9 10.591 -8.994 5.772 1.00 2.68 H new ATOM 0 HA VAL B 9 12.771 -10.702 6.308 1.00 2.52 H new ATOM 0 HB VAL B 9 12.132 -8.869 3.976 1.00 2.28 H new ATOM 0 HG11 VAL B 9 13.721 -10.246 2.703 1.00 2.17 H new ATOM 0 HG12 VAL B 9 14.514 -9.382 4.042 1.00 2.17 H new ATOM 0 HG13 VAL B 9 14.150 -11.118 4.194 1.00 2.17 H new ATOM 0 HG21 VAL B 9 11.377 -10.933 2.881 1.00 2.28 H new ATOM 0 HG22 VAL B 9 11.704 -11.841 4.376 1.00 2.28 H new ATOM 0 HG23 VAL B 9 10.445 -10.583 4.356 1.00 2.28 H new ATOM 1112 N ALA B 10 13.249 -7.477 6.164 1.00 2.67 N ATOM 1113 CA ALA B 10 14.146 -6.382 6.456 1.00 2.84 C ATOM 1114 C ALA B 10 14.628 -6.427 7.903 1.00 3.09 C ATOM 1115 O ALA B 10 15.822 -6.324 8.174 1.00 3.13 O ATOM 1116 CB ALA B 10 13.427 -5.087 6.155 1.00 2.99 C ATOM 0 H ALA B 10 12.313 -7.185 5.884 1.00 2.67 H new ATOM 0 HA ALA B 10 15.036 -6.461 5.832 1.00 2.84 H new ATOM 0 HB1 ALA B 10 14.087 -4.246 6.369 1.00 2.99 H new ATOM 0 HB2 ALA B 10 13.141 -5.066 5.103 1.00 2.99 H new ATOM 0 HB3 ALA B 10 12.534 -5.014 6.775 1.00 2.99 H new ATOM 1122 N GLU B 11 13.696 -6.629 8.819 1.00 3.27 N ATOM 1123 CA GLU B 11 14.000 -6.687 10.239 1.00 3.56 C ATOM 1124 C GLU B 11 14.853 -7.914 10.515 1.00 3.49 C ATOM 1125 O GLU B 11 15.873 -7.846 11.205 1.00 3.61 O ATOM 1126 CB GLU B 11 12.693 -6.683 11.042 1.00 3.79 C ATOM 1127 CG GLU B 11 12.756 -7.368 12.401 1.00 4.20 C ATOM 1128 CD GLU B 11 13.725 -6.715 13.376 1.00 4.71 C ATOM 1129 OE1 GLU B 11 14.091 -5.537 13.157 1.00 5.21 O ATOM 1130 OE2 GLU B 11 14.118 -7.367 14.367 1.00 4.85 O ATOM 0 H GLU B 11 12.708 -6.757 8.600 1.00 3.27 H new ATOM 0 HA GLU B 11 14.572 -5.812 10.550 1.00 3.56 H new ATOM 0 HB2 GLU B 11 12.381 -5.649 11.190 1.00 3.79 H new ATOM 0 HB3 GLU B 11 11.919 -7.167 10.446 1.00 3.79 H new ATOM 0 HG2 GLU B 11 11.759 -7.371 12.842 1.00 4.20 H new ATOM 0 HG3 GLU B 11 13.045 -8.409 12.259 1.00 4.20 H new ATOM 1137 N TYR B 12 14.413 -9.036 9.976 1.00 3.31 N ATOM 1138 CA TYR B 12 15.116 -10.297 10.118 1.00 3.27 C ATOM 1139 C TYR B 12 16.524 -10.211 9.521 1.00 3.07 C ATOM 1140 O TYR B 12 17.435 -10.901 9.974 1.00 3.12 O ATOM 1141 CB TYR B 12 14.316 -11.390 9.423 1.00 3.15 C ATOM 1142 CG TYR B 12 14.865 -12.778 9.603 1.00 3.21 C ATOM 1143 CD1 TYR B 12 14.929 -13.378 10.853 1.00 3.52 C ATOM 1144 CD2 TYR B 12 15.304 -13.494 8.510 1.00 3.01 C ATOM 1145 CE1 TYR B 12 15.423 -14.660 10.998 1.00 3.62 C ATOM 1146 CE2 TYR B 12 15.798 -14.768 8.638 1.00 3.12 C ATOM 1147 CZ TYR B 12 15.856 -15.354 9.886 1.00 3.42 C ATOM 1148 OH TYR B 12 16.341 -16.636 10.025 1.00 3.57 O ATOM 0 H TYR B 12 13.556 -9.098 9.426 1.00 3.31 H new ATOM 0 HA TYR B 12 15.218 -10.530 11.178 1.00 3.27 H new ATOM 0 HB2 TYR B 12 13.293 -11.367 9.797 1.00 3.15 H new ATOM 0 HB3 TYR B 12 14.271 -11.167 8.357 1.00 3.15 H new ATOM 0 HD1 TYR B 12 14.588 -12.836 11.723 1.00 3.52 H new ATOM 0 HD2 TYR B 12 15.258 -13.042 7.530 1.00 3.01 H new ATOM 0 HE1 TYR B 12 15.470 -15.117 11.976 1.00 3.62 H new ATOM 0 HE2 TYR B 12 16.139 -15.309 7.767 1.00 3.12 H new ATOM 0 HH TYR B 12 17.086 -16.773 9.403 1.00 3.57 H new ATOM 1158 N ALA B 13 16.705 -9.351 8.512 1.00 2.88 N ATOM 1159 CA ALA B 13 18.010 -9.198 7.877 1.00 2.72 C ATOM 1160 C ALA B 13 18.834 -8.174 8.661 1.00 2.94 C ATOM 1161 O ALA B 13 20.068 -8.189 8.645 1.00 2.90 O ATOM 1162 CB ALA B 13 17.853 -8.754 6.434 1.00 2.52 C ATOM 0 H ALA B 13 15.971 -8.759 8.124 1.00 2.88 H new ATOM 0 HA ALA B 13 18.525 -10.159 7.881 1.00 2.72 H new ATOM 0 HB1 ALA B 13 18.837 -8.645 5.978 1.00 2.52 H new ATOM 0 HB2 ALA B 13 17.278 -9.500 5.884 1.00 2.52 H new ATOM 0 HB3 ALA B 13 17.331 -7.798 6.402 1.00 2.52 H new ATOM 1168 N GLY B 14 18.109 -7.274 9.331 1.00 3.18 N ATOM 1169 CA GLY B 14 18.714 -6.243 10.159 1.00 3.46 C ATOM 1170 C GLY B 14 19.027 -5.008 9.359 1.00 3.50 C ATOM 1171 O GLY B 14 19.984 -4.285 9.644 1.00 3.66 O ATOM 0 H GLY B 14 17.090 -7.245 9.311 1.00 3.18 H new ATOM 0 HA2 GLY B 14 18.039 -5.988 10.976 1.00 3.46 H new ATOM 0 HA3 GLY B 14 19.629 -6.627 10.610 1.00 3.46 H new ATOM 1175 N VAL B 15 18.198 -4.773 8.370 1.00 3.38 N ATOM 1176 CA VAL B 15 18.372 -3.669 7.448 1.00 3.45 C ATOM 1177 C VAL B 15 17.033 -3.014 7.100 1.00 3.53 C ATOM 1178 O VAL B 15 15.995 -3.665 7.190 1.00 3.41 O ATOM 1179 CB VAL B 15 19.074 -4.159 6.173 1.00 3.19 C ATOM 1180 CG1 VAL B 15 20.530 -4.471 6.427 1.00 3.17 C ATOM 1181 CG2 VAL B 15 18.399 -5.400 5.669 1.00 2.87 C ATOM 0 H VAL B 15 17.376 -5.346 8.178 1.00 3.38 H new ATOM 0 HA VAL B 15 18.992 -2.916 7.934 1.00 3.45 H new ATOM 0 HB VAL B 15 19.011 -3.361 5.433 1.00 3.19 H new ATOM 0 HG11 VAL B 15 20.995 -4.815 5.503 1.00 3.17 H new ATOM 0 HG12 VAL B 15 21.039 -3.573 6.777 1.00 3.17 H new ATOM 0 HG13 VAL B 15 20.608 -5.251 7.185 1.00 3.17 H new ATOM 0 HG21 VAL B 15 18.900 -5.745 4.764 1.00 2.87 H new ATOM 0 HG22 VAL B 15 18.451 -6.178 6.431 1.00 2.87 H new ATOM 0 HG23 VAL B 15 17.355 -5.181 5.445 1.00 2.87 H new ATOM 1191 N SER B 16 17.050 -1.714 6.785 1.00 3.79 N ATOM 1192 CA SER B 16 15.818 -0.989 6.414 1.00 3.90 C ATOM 1193 C SER B 16 15.071 -1.719 5.292 1.00 3.60 C ATOM 1194 O SER B 16 15.618 -2.579 4.610 1.00 3.35 O ATOM 1195 CB SER B 16 16.102 0.477 6.060 1.00 4.20 C ATOM 1196 OG SER B 16 16.334 0.661 4.682 1.00 4.38 O ATOM 0 H SER B 16 17.894 -1.141 6.778 1.00 3.79 H new ATOM 0 HA SER B 16 15.165 -0.974 7.287 1.00 3.90 H new ATOM 0 HB2 SER B 16 15.257 1.093 6.369 1.00 4.20 H new ATOM 0 HB3 SER B 16 16.970 0.822 6.621 1.00 4.20 H new ATOM 0 HG SER B 16 16.509 1.609 4.503 1.00 4.38 H new ATOM 1202 N TYR B 17 13.816 -1.360 5.157 1.00 3.62 N ATOM 1203 CA TYR B 17 12.915 -1.973 4.213 1.00 3.38 C ATOM 1204 C TYR B 17 13.457 -1.906 2.793 1.00 3.32 C ATOM 1205 O TYR B 17 13.527 -2.937 2.130 1.00 3.10 O ATOM 1206 CB TYR B 17 11.626 -1.241 4.292 1.00 3.51 C ATOM 1207 CG TYR B 17 10.612 -1.736 3.352 1.00 3.30 C ATOM 1208 CD1 TYR B 17 10.068 -2.974 3.548 1.00 3.03 C ATOM 1209 CD2 TYR B 17 10.184 -0.970 2.288 1.00 3.42 C ATOM 1210 CE1 TYR B 17 9.093 -3.433 2.738 1.00 2.87 C ATOM 1211 CE2 TYR B 17 9.208 -1.431 1.447 1.00 3.26 C ATOM 1212 CZ TYR B 17 8.667 -2.682 1.679 1.00 2.94 C ATOM 1213 OH TYR B 17 7.669 -3.155 0.880 1.00 2.85 O ATOM 0 H TYR B 17 13.386 -0.620 5.711 1.00 3.62 H new ATOM 0 HA TYR B 17 12.791 -3.027 4.460 1.00 3.38 H new ATOM 0 HB2 TYR B 17 11.236 -1.316 5.307 1.00 3.51 H new ATOM 0 HB3 TYR B 17 11.805 -0.184 4.097 1.00 3.51 H new ATOM 0 HD1 TYR B 17 10.423 -3.591 4.360 1.00 3.03 H new ATOM 0 HD2 TYR B 17 10.623 0.002 2.117 1.00 3.42 H new ATOM 0 HE1 TYR B 17 8.647 -4.398 2.927 1.00 2.87 H new ATOM 0 HE2 TYR B 17 8.867 -0.829 0.618 1.00 3.26 H new ATOM 0 HH TYR B 17 7.480 -2.504 0.173 1.00 2.85 H new ATOM 1223 N GLN B 18 13.658 -0.704 2.317 1.00 3.58 N ATOM 1224 CA GLN B 18 14.323 -0.434 1.021 1.00 3.64 C ATOM 1225 C GLN B 18 15.803 -0.757 1.095 1.00 3.63 C ATOM 1226 O GLN B 18 16.513 -0.567 0.098 1.00 3.77 O ATOM 1227 CB GLN B 18 13.975 0.957 0.382 1.00 3.96 C ATOM 1228 CG GLN B 18 13.345 1.935 1.360 1.00 4.35 C ATOM 1229 CD GLN B 18 14.249 3.005 1.805 1.00 4.69 C ATOM 1230 OE1 GLN B 18 15.362 2.750 2.299 1.00 5.01 O ATOM 1231 NE2 GLN B 18 13.833 4.224 1.581 1.00 5.04 N ATOM 0 H GLN B 18 13.369 0.142 2.808 1.00 3.58 H new ATOM 0 HA GLN B 18 13.894 -1.124 0.295 1.00 3.64 H new ATOM 0 HB2 GLN B 18 14.885 1.398 -0.025 1.00 3.96 H new ATOM 0 HB3 GLN B 18 13.294 0.803 -0.455 1.00 3.96 H new ATOM 0 HG2 GLN B 18 12.469 2.385 0.893 1.00 4.35 H new ATOM 0 HG3 GLN B 18 12.994 1.384 2.233 1.00 4.35 H new ATOM 0 HE21 GLN B 18 12.911 4.382 1.174 1.00 5.04 H new ATOM 0 HE22 GLN B 18 14.430 5.017 1.813 1.00 5.04 H new ATOM 1240 N THR B 19 16.343 -1.159 2.249 1.00 3.52 N ATOM 1241 CA THR B 19 17.673 -1.651 2.150 1.00 3.47 C ATOM 1242 C THR B 19 17.496 -2.878 1.227 1.00 3.18 C ATOM 1243 O THR B 19 18.053 -2.945 0.163 1.00 3.24 O ATOM 1244 CB THR B 19 18.251 -2.097 3.481 1.00 3.43 C ATOM 1245 OG1 THR B 19 18.319 -1.000 4.411 1.00 3.78 O ATOM 1246 CG2 THR B 19 19.611 -2.723 3.312 1.00 3.34 C ATOM 0 H THR B 19 15.910 -1.150 3.172 1.00 3.52 H new ATOM 0 HA THR B 19 18.362 -0.887 1.790 1.00 3.47 H new ATOM 0 HB THR B 19 17.579 -2.853 3.886 1.00 3.43 H new ATOM 0 HG1 THR B 19 17.660 -0.319 4.162 1.00 3.78 H new ATOM 0 HG21 THR B 19 19.994 -3.030 4.285 1.00 3.34 H new ATOM 0 HG22 THR B 19 19.532 -3.594 2.662 1.00 3.34 H new ATOM 0 HG23 THR B 19 20.292 -1.998 2.867 1.00 3.34 H new ATOM 1254 N VAL B 20 16.671 -3.835 1.708 1.00 2.93 N ATOM 1255 CA VAL B 20 16.322 -5.054 0.956 1.00 2.66 C ATOM 1256 C VAL B 20 15.283 -4.841 -0.163 1.00 2.69 C ATOM 1257 O VAL B 20 15.313 -5.534 -1.166 1.00 2.62 O ATOM 1258 CB VAL B 20 15.878 -6.204 1.881 1.00 2.44 C ATOM 1259 CG1 VAL B 20 15.976 -5.745 3.301 1.00 2.57 C ATOM 1260 CG2 VAL B 20 14.471 -6.694 1.612 1.00 2.33 C ATOM 0 H VAL B 20 16.231 -3.781 2.627 1.00 2.93 H new ATOM 0 HA VAL B 20 17.253 -5.335 0.463 1.00 2.66 H new ATOM 0 HB VAL B 20 16.542 -7.045 1.683 1.00 2.44 H new ATOM 0 HG11 VAL B 20 15.664 -6.550 3.966 1.00 2.57 H new ATOM 0 HG12 VAL B 20 17.007 -5.469 3.524 1.00 2.57 H new ATOM 0 HG13 VAL B 20 15.329 -4.881 3.450 1.00 2.57 H new ATOM 0 HG21 VAL B 20 14.229 -7.503 2.301 1.00 2.33 H new ATOM 0 HG22 VAL B 20 13.767 -5.874 1.754 1.00 2.33 H new ATOM 0 HG23 VAL B 20 14.402 -7.058 0.587 1.00 2.33 H new ATOM 1270 N SER B 21 14.304 -3.977 0.062 1.00 2.83 N ATOM 1271 CA SER B 21 13.266 -3.689 -0.941 1.00 2.87 C ATOM 1272 C SER B 21 13.915 -3.189 -2.226 1.00 3.09 C ATOM 1273 O SER B 21 13.472 -3.523 -3.327 1.00 3.10 O ATOM 1274 CB SER B 21 12.230 -2.680 -0.415 1.00 3.04 C ATOM 1275 OG SER B 21 11.253 -2.367 -1.395 1.00 3.23 O ATOM 0 H SER B 21 14.199 -3.456 0.933 1.00 2.83 H new ATOM 0 HA SER B 21 12.729 -4.614 -1.152 1.00 2.87 H new ATOM 0 HB2 SER B 21 11.740 -3.090 0.468 1.00 3.04 H new ATOM 0 HB3 SER B 21 12.738 -1.767 -0.104 1.00 3.04 H new ATOM 0 HG SER B 21 10.612 -1.725 -1.024 1.00 3.23 H new ATOM 1281 N ARG B 22 14.974 -2.401 -2.079 1.00 3.32 N ATOM 1282 CA ARG B 22 15.714 -1.907 -3.218 1.00 3.59 C ATOM 1283 C ARG B 22 16.355 -3.108 -3.893 1.00 3.45 C ATOM 1284 O ARG B 22 16.501 -3.159 -5.105 1.00 3.63 O ATOM 1285 CB ARG B 22 16.774 -0.917 -2.739 1.00 3.86 C ATOM 1286 CG ARG B 22 18.112 -1.056 -3.433 1.00 4.07 C ATOM 1287 CD ARG B 22 19.228 -0.441 -2.612 1.00 4.20 C ATOM 1288 NE ARG B 22 18.890 0.909 -2.155 1.00 4.64 N ATOM 1289 CZ ARG B 22 19.786 1.869 -1.933 1.00 4.85 C ATOM 1290 NH1 ARG B 22 21.074 1.641 -2.149 1.00 4.70 N ATOM 1291 NH2 ARG B 22 19.395 3.062 -1.500 1.00 5.40 N ATOM 0 H ARG B 22 15.335 -2.094 -1.176 1.00 3.32 H new ATOM 0 HA ARG B 22 15.066 -1.387 -3.924 1.00 3.59 H new ATOM 0 HB2 ARG B 22 16.403 0.097 -2.890 1.00 3.86 H new ATOM 0 HB3 ARG B 22 16.918 -1.047 -1.666 1.00 3.86 H new ATOM 0 HG2 ARG B 22 18.325 -2.111 -3.607 1.00 4.07 H new ATOM 0 HG3 ARG B 22 18.069 -0.574 -4.410 1.00 4.07 H new ATOM 0 HD2 ARG B 22 19.436 -1.075 -1.750 1.00 4.20 H new ATOM 0 HD3 ARG B 22 20.140 -0.405 -3.208 1.00 4.20 H new ATOM 0 HE ARG B 22 17.906 1.128 -1.997 1.00 4.64 H new ATOM 0 HH11 ARG B 22 21.381 0.729 -2.486 1.00 4.70 H new ATOM 0 HH12 ARG B 22 21.758 2.378 -1.978 1.00 4.70 H new ATOM 0 HH21 ARG B 22 18.405 3.246 -1.336 1.00 5.40 H new ATOM 0 HH22 ARG B 22 20.085 3.794 -1.331 1.00 5.40 H new ATOM 1305 N VAL B 23 16.696 -4.090 -3.054 1.00 3.17 N ATOM 1306 CA VAL B 23 17.307 -5.339 -3.473 1.00 3.05 C ATOM 1307 C VAL B 23 16.314 -6.136 -4.314 1.00 3.00 C ATOM 1308 O VAL B 23 16.606 -6.551 -5.435 1.00 3.18 O ATOM 1309 CB VAL B 23 17.693 -6.180 -2.231 1.00 2.77 C ATOM 1310 CG1 VAL B 23 18.122 -7.581 -2.603 1.00 2.66 C ATOM 1311 CG2 VAL B 23 18.760 -5.485 -1.397 1.00 2.87 C ATOM 0 H VAL B 23 16.549 -4.031 -2.046 1.00 3.17 H new ATOM 0 HA VAL B 23 18.199 -5.116 -4.058 1.00 3.05 H new ATOM 0 HB VAL B 23 16.795 -6.269 -1.620 1.00 2.77 H new ATOM 0 HG11 VAL B 23 18.383 -8.133 -1.700 1.00 2.66 H new ATOM 0 HG12 VAL B 23 17.304 -8.088 -3.115 1.00 2.66 H new ATOM 0 HG13 VAL B 23 18.989 -7.533 -3.262 1.00 2.66 H new ATOM 0 HG21 VAL B 23 19.007 -6.103 -0.534 1.00 2.87 H new ATOM 0 HG22 VAL B 23 19.654 -5.334 -2.002 1.00 2.87 H new ATOM 0 HG23 VAL B 23 18.385 -4.520 -1.057 1.00 2.87 H new ATOM 1321 N VAL B 24 15.124 -6.301 -3.750 1.00 2.81 N ATOM 1322 CA VAL B 24 14.036 -7.030 -4.384 1.00 2.77 C ATOM 1323 C VAL B 24 13.536 -6.321 -5.643 1.00 3.04 C ATOM 1324 O VAL B 24 12.967 -6.951 -6.536 1.00 3.12 O ATOM 1325 CB VAL B 24 12.872 -7.257 -3.374 1.00 2.53 C ATOM 1326 CG1 VAL B 24 11.535 -7.431 -4.076 1.00 2.54 C ATOM 1327 CG2 VAL B 24 13.170 -8.469 -2.497 1.00 2.32 C ATOM 0 H VAL B 24 14.886 -5.928 -2.831 1.00 2.81 H new ATOM 0 HA VAL B 24 14.423 -8.001 -4.693 1.00 2.77 H new ATOM 0 HB VAL B 24 12.798 -6.367 -2.750 1.00 2.53 H new ATOM 0 HG11 VAL B 24 10.752 -7.587 -3.334 1.00 2.54 H new ATOM 0 HG12 VAL B 24 11.311 -6.537 -4.658 1.00 2.54 H new ATOM 0 HG13 VAL B 24 11.582 -8.294 -4.740 1.00 2.54 H new ATOM 0 HG21 VAL B 24 12.351 -8.620 -1.794 1.00 2.32 H new ATOM 0 HG22 VAL B 24 13.278 -9.354 -3.124 1.00 2.32 H new ATOM 0 HG23 VAL B 24 14.095 -8.300 -1.945 1.00 2.32 H new ATOM 1480 N ARG B 35 22.910 -8.227 0.159 1.00 2.50 N ATOM 1481 CA ARG B 35 22.052 -9.019 -0.706 1.00 2.44 C ATOM 1482 C ARG B 35 21.848 -10.408 -0.117 1.00 2.25 C ATOM 1483 O ARG B 35 20.752 -10.959 -0.149 1.00 2.20 O ATOM 1484 CB ARG B 35 22.661 -9.130 -2.110 1.00 2.67 C ATOM 1485 CG ARG B 35 22.444 -7.899 -2.974 1.00 2.98 C ATOM 1486 CD ARG B 35 23.103 -8.050 -4.339 1.00 3.19 C ATOM 1487 NE ARG B 35 24.532 -7.717 -4.306 1.00 3.34 N ATOM 1488 CZ ARG B 35 25.315 -7.678 -5.390 1.00 3.60 C ATOM 1489 NH1 ARG B 35 24.814 -7.956 -6.588 1.00 3.81 N ATOM 1490 NH2 ARG B 35 26.598 -7.353 -5.277 1.00 3.91 N ATOM 0 HA ARG B 35 21.085 -8.521 -0.782 1.00 2.44 H new ATOM 0 HB2 ARG B 35 23.732 -9.313 -2.018 1.00 2.67 H new ATOM 0 HB3 ARG B 35 22.232 -9.996 -2.614 1.00 2.67 H new ATOM 0 HG2 ARG B 35 21.375 -7.727 -3.102 1.00 2.98 H new ATOM 0 HG3 ARG B 35 22.849 -7.023 -2.468 1.00 2.98 H new ATOM 0 HD2 ARG B 35 22.979 -9.075 -4.689 1.00 3.19 H new ATOM 0 HD3 ARG B 35 22.598 -7.404 -5.058 1.00 3.19 H new ATOM 0 HE ARG B 35 24.953 -7.502 -3.402 1.00 3.34 H new ATOM 0 HH11 ARG B 35 23.828 -8.200 -6.684 1.00 3.81 H new ATOM 0 HH12 ARG B 35 25.415 -7.925 -7.412 1.00 3.81 H new ATOM 0 HH21 ARG B 35 26.989 -7.132 -4.361 1.00 3.91 H new ATOM 0 HH22 ARG B 35 27.192 -7.324 -6.106 1.00 3.91 H new ATOM 1504 N GLU B 36 22.919 -10.944 0.444 1.00 2.21 N ATOM 1505 CA GLU B 36 22.904 -12.267 1.042 1.00 2.13 C ATOM 1506 C GLU B 36 22.049 -12.298 2.302 1.00 2.03 C ATOM 1507 O GLU B 36 21.349 -13.268 2.557 1.00 2.06 O ATOM 1508 CB GLU B 36 24.332 -12.710 1.361 1.00 2.14 C ATOM 1509 CG GLU B 36 25.321 -12.409 0.245 1.00 2.40 C ATOM 1510 CD GLU B 36 26.665 -13.072 0.463 1.00 2.61 C ATOM 1511 OE1 GLU B 36 26.747 -14.314 0.366 1.00 2.82 O ATOM 1512 OE2 GLU B 36 27.653 -12.349 0.721 1.00 2.94 O ATOM 0 H GLU B 36 23.823 -10.474 0.497 1.00 2.21 H new ATOM 0 HA GLU B 36 22.463 -12.959 0.324 1.00 2.13 H new ATOM 0 HB2 GLU B 36 24.663 -12.214 2.273 1.00 2.14 H new ATOM 0 HB3 GLU B 36 24.336 -13.781 1.561 1.00 2.14 H new ATOM 0 HG2 GLU B 36 24.904 -12.744 -0.705 1.00 2.40 H new ATOM 0 HG3 GLU B 36 25.460 -11.331 0.169 1.00 2.40 H new ATOM 1519 N LYS B 37 22.094 -11.218 3.070 1.00 2.03 N ATOM 1520 CA LYS B 37 21.344 -11.128 4.316 1.00 2.06 C ATOM 1521 C LYS B 37 19.860 -10.954 4.051 1.00 2.07 C ATOM 1522 O LYS B 37 19.033 -11.603 4.685 1.00 2.14 O ATOM 1523 CB LYS B 37 21.869 -9.973 5.171 1.00 2.19 C ATOM 1524 CG LYS B 37 23.199 -10.279 5.844 1.00 2.53 C ATOM 1525 CD LYS B 37 24.076 -9.044 5.945 1.00 2.52 C ATOM 1526 CE LYS B 37 23.508 -8.014 6.906 1.00 2.77 C ATOM 1527 NZ LYS B 37 23.428 -8.536 8.301 1.00 3.10 N ATOM 0 H LYS B 37 22.645 -10.388 2.851 1.00 2.03 H new ATOM 0 HA LYS B 37 21.483 -12.062 4.860 1.00 2.06 H new ATOM 0 HB2 LYS B 37 21.982 -9.088 4.544 1.00 2.19 H new ATOM 0 HB3 LYS B 37 21.130 -9.731 5.935 1.00 2.19 H new ATOM 0 HG2 LYS B 37 23.018 -10.679 6.842 1.00 2.53 H new ATOM 0 HG3 LYS B 37 23.722 -11.052 5.281 1.00 2.53 H new ATOM 0 HD2 LYS B 37 25.073 -9.335 6.275 1.00 2.52 H new ATOM 0 HD3 LYS B 37 24.185 -8.596 4.957 1.00 2.52 H new ATOM 0 HE2 LYS B 37 24.131 -7.120 6.889 1.00 2.77 H new ATOM 0 HE3 LYS B 37 22.514 -7.716 6.573 1.00 2.77 H new ATOM 0 HZ1 LYS B 37 23.282 -7.745 8.960 1.00 3.10 H new ATOM 0 HZ2 LYS B 37 22.632 -9.201 8.378 1.00 3.10 H new ATOM 0 HZ3 LYS B 37 24.314 -9.026 8.540 1.00 3.10 H new ATOM 1541 N VAL B 38 19.524 -10.083 3.109 1.00 2.07 N ATOM 1542 CA VAL B 38 18.127 -9.843 2.773 1.00 2.08 C ATOM 1543 C VAL B 38 17.527 -11.094 2.125 1.00 2.04 C ATOM 1544 O VAL B 38 16.433 -11.520 2.490 1.00 2.07 O ATOM 1545 CB VAL B 38 17.974 -8.612 1.867 1.00 2.17 C ATOM 1546 CG1 VAL B 38 18.834 -7.468 2.385 1.00 2.33 C ATOM 1547 CG2 VAL B 38 18.318 -8.930 0.436 1.00 2.21 C ATOM 0 H VAL B 38 20.193 -9.535 2.568 1.00 2.07 H new ATOM 0 HA VAL B 38 17.578 -9.631 3.691 1.00 2.08 H new ATOM 0 HB VAL B 38 16.928 -8.306 1.891 1.00 2.17 H new ATOM 0 HG11 VAL B 38 18.717 -6.601 1.734 1.00 2.33 H new ATOM 0 HG12 VAL B 38 18.522 -7.207 3.396 1.00 2.33 H new ATOM 0 HG13 VAL B 38 19.880 -7.775 2.396 1.00 2.33 H new ATOM 0 HG21 VAL B 38 18.198 -8.035 -0.175 1.00 2.21 H new ATOM 0 HG22 VAL B 38 19.351 -9.273 0.378 1.00 2.21 H new ATOM 0 HG23 VAL B 38 17.654 -9.712 0.067 1.00 2.21 H new ATOM 1557 N GLU B 39 18.256 -11.679 1.172 1.00 2.06 N ATOM 1558 CA GLU B 39 17.813 -12.900 0.512 1.00 2.17 C ATOM 1559 C GLU B 39 17.716 -14.015 1.535 1.00 2.25 C ATOM 1560 O GLU B 39 16.810 -14.839 1.469 1.00 2.39 O ATOM 1561 CB GLU B 39 18.736 -13.303 -0.644 1.00 2.31 C ATOM 1562 CG GLU B 39 18.279 -12.760 -1.993 1.00 2.51 C ATOM 1563 CD GLU B 39 18.350 -13.789 -3.109 1.00 2.75 C ATOM 1564 OE1 GLU B 39 17.516 -14.720 -3.124 1.00 2.96 O ATOM 1565 OE2 GLU B 39 19.255 -13.682 -3.969 1.00 3.00 O ATOM 0 H GLU B 39 19.154 -11.324 0.843 1.00 2.06 H new ATOM 0 HA GLU B 39 16.831 -12.713 0.076 1.00 2.17 H new ATOM 0 HB2 GLU B 39 19.744 -12.944 -0.438 1.00 2.31 H new ATOM 0 HB3 GLU B 39 18.789 -14.390 -0.696 1.00 2.31 H new ATOM 0 HG2 GLU B 39 17.254 -12.401 -1.904 1.00 2.51 H new ATOM 0 HG3 GLU B 39 18.896 -11.902 -2.259 1.00 2.51 H new ATOM 1572 N ALA B 40 18.653 -14.041 2.483 1.00 2.22 N ATOM 1573 CA ALA B 40 18.607 -15.032 3.543 1.00 2.38 C ATOM 1574 C ALA B 40 17.329 -14.837 4.316 1.00 2.45 C ATOM 1575 O ALA B 40 16.517 -15.744 4.419 1.00 2.65 O ATOM 1576 CB ALA B 40 19.785 -14.911 4.492 1.00 2.37 C ATOM 0 H ALA B 40 19.440 -13.394 2.534 1.00 2.22 H new ATOM 0 HA ALA B 40 18.652 -16.022 3.090 1.00 2.38 H new ATOM 0 HB1 ALA B 40 19.707 -15.673 5.268 1.00 2.37 H new ATOM 0 HB2 ALA B 40 20.714 -15.050 3.939 1.00 2.37 H new ATOM 0 HB3 ALA B 40 19.781 -13.923 4.952 1.00 2.37 H new ATOM 1582 N ALA B 41 17.139 -13.620 4.814 1.00 2.34 N ATOM 1583 CA ALA B 41 15.962 -13.282 5.580 1.00 2.45 C ATOM 1584 C ALA B 41 14.669 -13.686 4.882 1.00 2.47 C ATOM 1585 O ALA B 41 13.838 -14.374 5.470 1.00 2.68 O ATOM 1586 CB ALA B 41 15.960 -11.802 5.848 1.00 2.39 C ATOM 0 H ALA B 41 17.797 -12.850 4.695 1.00 2.34 H new ATOM 0 HA ALA B 41 16.002 -13.841 6.515 1.00 2.45 H new ATOM 0 HB1 ALA B 41 15.074 -11.538 6.426 1.00 2.39 H new ATOM 0 HB2 ALA B 41 16.854 -11.533 6.411 1.00 2.39 H new ATOM 0 HB3 ALA B 41 15.950 -11.261 4.902 1.00 2.39 H new ATOM 1592 N MET B 42 14.509 -13.293 3.625 1.00 2.31 N ATOM 1593 CA MET B 42 13.302 -13.634 2.886 1.00 2.35 C ATOM 1594 C MET B 42 13.213 -15.143 2.685 1.00 2.59 C ATOM 1595 O MET B 42 12.129 -15.703 2.676 1.00 2.74 O ATOM 1596 CB MET B 42 13.207 -12.899 1.544 1.00 2.21 C ATOM 1597 CG MET B 42 14.396 -13.094 0.637 1.00 2.23 C ATOM 1598 SD MET B 42 14.380 -11.963 -0.758 1.00 2.21 S ATOM 1599 CE MET B 42 14.424 -10.418 0.137 1.00 2.06 C ATOM 0 H MET B 42 15.191 -12.744 3.101 1.00 2.31 H new ATOM 0 HA MET B 42 12.453 -13.304 3.484 1.00 2.35 H new ATOM 0 HB2 MET B 42 12.310 -13.235 1.023 1.00 2.21 H new ATOM 0 HB3 MET B 42 13.084 -11.833 1.736 1.00 2.21 H new ATOM 0 HG2 MET B 42 15.313 -12.951 1.208 1.00 2.23 H new ATOM 0 HG3 MET B 42 14.406 -14.120 0.270 1.00 2.23 H new ATOM 0 HE1 MET B 42 15.011 -9.690 -0.423 1.00 2.06 H new ATOM 0 HE2 MET B 42 13.409 -10.043 0.266 1.00 2.06 H new ATOM 0 HE3 MET B 42 14.879 -10.577 1.115 1.00 2.06 H new ATOM 1609 N ALA B 43 14.364 -15.795 2.549 1.00 2.65 N ATOM 1610 CA ALA B 43 14.400 -17.236 2.314 1.00 2.94 C ATOM 1611 C ALA B 43 13.996 -18.006 3.561 1.00 3.17 C ATOM 1612 O ALA B 43 13.231 -18.968 3.493 1.00 3.43 O ATOM 1613 CB ALA B 43 15.781 -17.677 1.847 1.00 2.97 C ATOM 0 H ALA B 43 15.281 -15.351 2.597 1.00 2.65 H new ATOM 0 HA ALA B 43 13.680 -17.459 1.526 1.00 2.94 H new ATOM 0 HB1 ALA B 43 15.782 -18.754 1.679 1.00 2.97 H new ATOM 0 HB2 ALA B 43 16.032 -17.165 0.918 1.00 2.97 H new ATOM 0 HB3 ALA B 43 16.519 -17.428 2.609 1.00 2.97 H new ATOM 1619 N GLU B 44 14.515 -17.569 4.701 1.00 3.13 N ATOM 1620 CA GLU B 44 14.223 -18.213 5.972 1.00 3.41 C ATOM 1621 C GLU B 44 12.770 -18.005 6.342 1.00 3.51 C ATOM 1622 O GLU B 44 12.087 -18.927 6.786 1.00 3.81 O ATOM 1623 CB GLU B 44 15.110 -17.635 7.062 1.00 3.38 C ATOM 1624 CG GLU B 44 16.556 -17.493 6.649 1.00 3.23 C ATOM 1625 CD GLU B 44 17.504 -18.305 7.510 1.00 3.42 C ATOM 1626 OE1 GLU B 44 17.548 -19.544 7.351 1.00 3.57 O ATOM 1627 OE2 GLU B 44 18.210 -17.699 8.350 1.00 3.67 O ATOM 0 H GLU B 44 15.143 -16.768 4.770 1.00 3.13 H new ATOM 0 HA GLU B 44 14.418 -19.281 5.874 1.00 3.41 H new ATOM 0 HB2 GLU B 44 14.725 -16.657 7.352 1.00 3.38 H new ATOM 0 HB3 GLU B 44 15.053 -18.274 7.943 1.00 3.38 H new ATOM 0 HG2 GLU B 44 16.663 -17.803 5.610 1.00 3.23 H new ATOM 0 HG3 GLU B 44 16.840 -16.442 6.698 1.00 3.23 H new ATOM 1634 N LEU B 45 12.302 -16.781 6.154 1.00 3.28 N ATOM 1635 CA LEU B 45 10.915 -16.451 6.456 1.00 3.36 C ATOM 1636 C LEU B 45 10.004 -16.900 5.317 1.00 3.35 C ATOM 1637 O LEU B 45 8.788 -16.712 5.382 1.00 3.40 O ATOM 1638 CB LEU B 45 10.744 -14.941 6.672 1.00 3.17 C ATOM 1639 CG LEU B 45 11.803 -14.259 7.543 1.00 3.15 C ATOM 1640 CD1 LEU B 45 11.335 -12.870 7.958 1.00 3.11 C ATOM 1641 CD2 LEU B 45 12.141 -15.112 8.757 1.00 3.47 C ATOM 0 H LEU B 45 12.857 -16.003 5.796 1.00 3.28 H new ATOM 0 HA LEU B 45 10.641 -16.973 7.373 1.00 3.36 H new ATOM 0 HB2 LEU B 45 10.737 -14.454 5.697 1.00 3.17 H new ATOM 0 HB3 LEU B 45 9.767 -14.768 7.122 1.00 3.17 H new ATOM 0 HG LEU B 45 12.714 -14.149 6.955 1.00 3.15 H new ATOM 0 HD11 LEU B 45 12.099 -12.398 8.577 1.00 3.11 H new ATOM 0 HD12 LEU B 45 11.163 -12.263 7.069 1.00 3.11 H new ATOM 0 HD13 LEU B 45 10.408 -12.953 8.526 1.00 3.11 H new ATOM 0 HD21 LEU B 45 12.895 -14.605 9.359 1.00 3.47 H new ATOM 0 HD22 LEU B 45 11.243 -15.266 9.355 1.00 3.47 H new ATOM 0 HD23 LEU B 45 12.527 -16.077 8.428 1.00 3.47 H new