USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=19 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 Single : A 5 THR OG1 : rot -30:sc= 1.27 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 130:sc= 0 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= -2.76! C(o=-2.8!,f=-3.4!) USER MOD Single : A 19 THR OG1 : rot 180:sc= -1.14 USER MOD Single : A 21 SER OG : rot 86:sc= 0.73 USER MOD Single : A 34 THR OG1 : rot 29:sc= 0.447 USER MOD Single : A 37 LYS NZ :NH3+ 147:sc= 1.21 (180deg=1.12) USER MOD Single : A 42 MET CE :methyl 151:sc= -2.41 (180deg=-5.46!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : B 5 THR OG1 : rot -31:sc= 0.7 USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 12 TYR OH : rot 30:sc= 0 USER MOD Single : B 16 SER OG : rot 180:sc= 0.00678 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 18 GLN :FLIP amide:sc= -0.862 F(o=-3.6!,f=-0.86) USER MOD Single : B 19 THR OG1 : rot -140:sc= -1.49 USER MOD Single : B 21 SER OG : rot 180:sc= 0 USER MOD Single : B 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 42 MET CE :methyl 149:sc= -2.04 (180deg=-5.28!) USER MOD ----------------------------------------------------------------- ATOM 72 N THR A 5 -7.488 1.910 -10.964 1.00 3.14 N ATOM 73 CA THR A 5 -7.383 1.961 -9.524 1.00 3.01 C ATOM 74 C THR A 5 -8.763 1.698 -8.978 1.00 2.85 C ATOM 75 O THR A 5 -9.745 1.783 -9.717 1.00 2.89 O ATOM 76 CB THR A 5 -6.879 3.321 -9.007 1.00 3.29 C ATOM 77 OG1 THR A 5 -7.747 4.378 -9.438 1.00 3.55 O ATOM 78 CG2 THR A 5 -5.460 3.586 -9.476 1.00 3.52 C ATOM 0 HA THR A 5 -6.655 1.219 -9.195 1.00 3.01 H new ATOM 0 HB THR A 5 -6.882 3.288 -7.917 1.00 3.29 H new ATOM 0 HG1 THR A 5 -8.149 4.140 -10.299 1.00 3.55 H new ATOM 0 HG21 THR A 5 -5.126 4.552 -9.098 1.00 3.52 H new ATOM 0 HG22 THR A 5 -4.801 2.803 -9.102 1.00 3.52 H new ATOM 0 HG23 THR A 5 -5.432 3.593 -10.566 1.00 3.52 H new ATOM 86 N LEU A 6 -8.863 1.364 -7.714 1.00 2.72 N ATOM 87 CA LEU A 6 -10.169 1.098 -7.139 1.00 2.62 C ATOM 88 C LEU A 6 -11.087 2.313 -7.260 1.00 2.85 C ATOM 89 O LEU A 6 -12.308 2.180 -7.294 1.00 2.79 O ATOM 90 CB LEU A 6 -10.040 0.642 -5.703 1.00 2.55 C ATOM 91 CG LEU A 6 -10.397 -0.815 -5.475 1.00 2.31 C ATOM 92 CD1 LEU A 6 -10.503 -1.115 -3.991 1.00 2.37 C ATOM 93 CD2 LEU A 6 -11.689 -1.165 -6.197 1.00 2.25 C ATOM 0 H LEU A 6 -8.077 1.270 -7.071 1.00 2.72 H new ATOM 0 HA LEU A 6 -10.628 0.288 -7.706 1.00 2.62 H new ATOM 0 HB2 LEU A 6 -9.015 0.809 -5.372 1.00 2.55 H new ATOM 0 HB3 LEU A 6 -10.682 1.263 -5.078 1.00 2.55 H new ATOM 0 HG LEU A 6 -9.600 -1.435 -5.886 1.00 2.31 H new ATOM 0 HD11 LEU A 6 -10.760 -2.165 -3.849 1.00 2.37 H new ATOM 0 HD12 LEU A 6 -9.548 -0.907 -3.509 1.00 2.37 H new ATOM 0 HD13 LEU A 6 -11.278 -0.489 -3.548 1.00 2.37 H new ATOM 0 HD21 LEU A 6 -11.930 -2.214 -6.023 1.00 2.25 H new ATOM 0 HD22 LEU A 6 -12.498 -0.539 -5.820 1.00 2.25 H new ATOM 0 HD23 LEU A 6 -11.566 -0.994 -7.266 1.00 2.25 H new ATOM 105 N TYR A 7 -10.481 3.489 -7.350 1.00 3.13 N ATOM 106 CA TYR A 7 -11.226 4.744 -7.494 1.00 3.41 C ATOM 107 C TYR A 7 -11.971 4.770 -8.826 1.00 3.42 C ATOM 108 O TYR A 7 -13.100 5.247 -8.925 1.00 3.50 O ATOM 109 CB TYR A 7 -10.286 5.950 -7.439 1.00 3.74 C ATOM 110 CG TYR A 7 -9.711 6.241 -6.078 1.00 3.86 C ATOM 111 CD1 TYR A 7 -10.519 6.659 -5.028 1.00 3.98 C ATOM 112 CD2 TYR A 7 -8.348 6.111 -5.849 1.00 3.89 C ATOM 113 CE1 TYR A 7 -9.979 6.940 -3.787 1.00 4.16 C ATOM 114 CE2 TYR A 7 -7.803 6.391 -4.616 1.00 4.04 C ATOM 115 CZ TYR A 7 -8.621 6.805 -3.588 1.00 4.20 C ATOM 116 OH TYR A 7 -8.078 7.085 -2.358 1.00 4.39 O ATOM 0 H TYR A 7 -9.468 3.606 -7.326 1.00 3.13 H new ATOM 0 HA TYR A 7 -11.935 4.800 -6.668 1.00 3.41 H new ATOM 0 HB2 TYR A 7 -9.465 5.785 -8.137 1.00 3.74 H new ATOM 0 HB3 TYR A 7 -10.827 6.831 -7.785 1.00 3.74 H new ATOM 0 HD1 TYR A 7 -11.582 6.766 -5.183 1.00 3.98 H new ATOM 0 HD2 TYR A 7 -7.704 5.785 -6.652 1.00 3.89 H new ATOM 0 HE1 TYR A 7 -10.617 7.263 -2.978 1.00 4.16 H new ATOM 0 HE2 TYR A 7 -6.740 6.287 -4.456 1.00 4.04 H new ATOM 0 HH TYR A 7 -7.110 6.938 -2.387 1.00 4.39 H new ATOM 126 N ASP A 8 -11.306 4.227 -9.834 1.00 3.37 N ATOM 127 CA ASP A 8 -11.807 4.172 -11.200 1.00 3.45 C ATOM 128 C ASP A 8 -13.026 3.286 -11.262 1.00 3.21 C ATOM 129 O ASP A 8 -14.032 3.632 -11.882 1.00 3.31 O ATOM 130 CB ASP A 8 -10.704 3.644 -12.133 1.00 3.49 C ATOM 131 CG ASP A 8 -9.625 4.667 -12.424 1.00 3.79 C ATOM 132 OD1 ASP A 8 -9.903 5.658 -13.136 1.00 4.13 O ATOM 133 OD2 ASP A 8 -8.487 4.463 -11.947 1.00 3.72 O ATOM 0 H ASP A 8 -10.385 3.804 -9.724 1.00 3.37 H new ATOM 0 HA ASP A 8 -12.091 5.173 -11.526 1.00 3.45 H new ATOM 0 HB2 ASP A 8 -10.247 2.763 -11.682 1.00 3.49 H new ATOM 0 HB3 ASP A 8 -11.155 3.324 -13.073 1.00 3.49 H new ATOM 138 N VAL A 9 -12.937 2.144 -10.599 1.00 2.91 N ATOM 139 CA VAL A 9 -14.026 1.201 -10.567 1.00 2.70 C ATOM 140 C VAL A 9 -15.166 1.788 -9.771 1.00 2.72 C ATOM 141 O VAL A 9 -16.322 1.708 -10.153 1.00 2.70 O ATOM 142 CB VAL A 9 -13.582 -0.126 -9.939 1.00 2.43 C ATOM 143 CG1 VAL A 9 -14.751 -1.070 -9.796 1.00 2.28 C ATOM 144 CG2 VAL A 9 -12.488 -0.770 -10.767 1.00 2.45 C ATOM 0 H VAL A 9 -12.112 1.853 -10.074 1.00 2.91 H new ATOM 0 HA VAL A 9 -14.350 1.002 -11.589 1.00 2.70 H new ATOM 0 HB VAL A 9 -13.187 0.088 -8.946 1.00 2.43 H new ATOM 0 HG11 VAL A 9 -14.412 -2.004 -9.348 1.00 2.28 H new ATOM 0 HG12 VAL A 9 -15.509 -0.616 -9.158 1.00 2.28 H new ATOM 0 HG13 VAL A 9 -15.178 -1.272 -10.778 1.00 2.28 H new ATOM 0 HG21 VAL A 9 -12.187 -1.710 -10.304 1.00 2.45 H new ATOM 0 HG22 VAL A 9 -12.859 -0.963 -11.773 1.00 2.45 H new ATOM 0 HG23 VAL A 9 -11.630 -0.100 -10.819 1.00 2.45 H new ATOM 154 N ALA A 10 -14.799 2.401 -8.664 1.00 2.80 N ATOM 155 CA ALA A 10 -15.755 3.022 -7.758 1.00 2.91 C ATOM 156 C ALA A 10 -16.606 4.060 -8.475 1.00 3.14 C ATOM 157 O ALA A 10 -17.838 4.031 -8.402 1.00 3.12 O ATOM 158 CB ALA A 10 -14.998 3.645 -6.598 1.00 3.09 C ATOM 0 H ALA A 10 -13.828 2.485 -8.363 1.00 2.80 H new ATOM 0 HA ALA A 10 -16.437 2.260 -7.381 1.00 2.91 H new ATOM 0 HB1 ALA A 10 -15.704 4.113 -5.912 1.00 3.09 H new ATOM 0 HB2 ALA A 10 -14.439 2.872 -6.071 1.00 3.09 H new ATOM 0 HB3 ALA A 10 -14.307 4.398 -6.977 1.00 3.09 H new ATOM 164 N GLU A 11 -15.951 4.932 -9.219 1.00 3.37 N ATOM 165 CA GLU A 11 -16.650 5.988 -9.940 1.00 3.64 C ATOM 166 C GLU A 11 -17.497 5.384 -11.044 1.00 3.52 C ATOM 167 O GLU A 11 -18.676 5.709 -11.190 1.00 3.57 O ATOM 168 CB GLU A 11 -15.667 7.014 -10.508 1.00 3.95 C ATOM 169 CG GLU A 11 -15.578 8.292 -9.683 1.00 4.31 C ATOM 170 CD GLU A 11 -16.777 9.205 -9.875 1.00 4.89 C ATOM 171 OE1 GLU A 11 -17.774 9.061 -9.132 1.00 5.23 O ATOM 172 OE2 GLU A 11 -16.729 10.076 -10.768 1.00 5.24 O ATOM 0 H GLU A 11 -14.938 4.933 -9.342 1.00 3.37 H new ATOM 0 HA GLU A 11 -17.302 6.511 -9.241 1.00 3.64 H new ATOM 0 HB2 GLU A 11 -14.677 6.561 -10.570 1.00 3.95 H new ATOM 0 HB3 GLU A 11 -15.966 7.268 -11.525 1.00 3.95 H new ATOM 0 HG2 GLU A 11 -15.491 8.032 -8.628 1.00 4.31 H new ATOM 0 HG3 GLU A 11 -14.670 8.831 -9.954 1.00 4.31 H new ATOM 179 N TYR A 12 -16.875 4.507 -11.819 1.00 3.40 N ATOM 180 CA TYR A 12 -17.536 3.827 -12.920 1.00 3.35 C ATOM 181 C TYR A 12 -18.725 2.995 -12.433 1.00 3.08 C ATOM 182 O TYR A 12 -19.704 2.815 -13.160 1.00 3.11 O ATOM 183 CB TYR A 12 -16.529 2.928 -13.630 1.00 3.31 C ATOM 184 CG TYR A 12 -17.050 2.279 -14.885 1.00 3.39 C ATOM 185 CD1 TYR A 12 -17.410 3.053 -15.971 1.00 3.70 C ATOM 186 CD2 TYR A 12 -17.192 0.902 -14.982 1.00 3.19 C ATOM 187 CE1 TYR A 12 -17.898 2.487 -17.123 1.00 3.82 C ATOM 188 CE2 TYR A 12 -17.683 0.319 -16.134 1.00 3.34 C ATOM 189 CZ TYR A 12 -17.986 1.052 -17.192 1.00 3.64 C ATOM 190 OH TYR A 12 -18.530 0.533 -18.350 1.00 3.82 O ATOM 0 H TYR A 12 -15.896 4.247 -11.700 1.00 3.40 H new ATOM 0 HA TYR A 12 -17.919 4.579 -13.610 1.00 3.35 H new ATOM 0 HB2 TYR A 12 -15.647 3.518 -13.880 1.00 3.31 H new ATOM 0 HB3 TYR A 12 -16.206 2.149 -12.940 1.00 3.31 H new ATOM 0 HD1 TYR A 12 -17.305 4.126 -15.913 1.00 3.70 H new ATOM 0 HD2 TYR A 12 -16.915 0.278 -14.145 1.00 3.19 H new ATOM 0 HE1 TYR A 12 -18.208 3.102 -17.955 1.00 3.82 H new ATOM 0 HE2 TYR A 12 -17.821 -0.751 -16.171 1.00 3.34 H new ATOM 0 HH TYR A 12 -17.940 -0.165 -18.704 1.00 3.82 H new ATOM 200 N ALA A 13 -18.649 2.505 -11.197 1.00 2.87 N ATOM 201 CA ALA A 13 -19.722 1.687 -10.645 1.00 2.66 C ATOM 202 C ALA A 13 -20.812 2.584 -10.094 1.00 2.78 C ATOM 203 O ALA A 13 -21.987 2.213 -10.028 1.00 2.70 O ATOM 204 CB ALA A 13 -19.190 0.803 -9.539 1.00 2.47 C ATOM 0 H ALA A 13 -17.863 2.659 -10.566 1.00 2.87 H new ATOM 0 HA ALA A 13 -20.129 1.058 -11.437 1.00 2.66 H new ATOM 0 HB1 ALA A 13 -20.001 0.197 -9.135 1.00 2.47 H new ATOM 0 HB2 ALA A 13 -18.413 0.150 -9.937 1.00 2.47 H new ATOM 0 HB3 ALA A 13 -18.772 1.424 -8.747 1.00 2.47 H new ATOM 210 N GLY A 14 -20.398 3.770 -9.690 1.00 3.02 N ATOM 211 CA GLY A 14 -21.315 4.743 -9.159 1.00 3.22 C ATOM 212 C GLY A 14 -21.475 4.567 -7.681 1.00 3.21 C ATOM 213 O GLY A 14 -22.564 4.727 -7.127 1.00 3.28 O ATOM 0 H GLY A 14 -19.426 4.078 -9.722 1.00 3.02 H new ATOM 0 HA2 GLY A 14 -20.951 5.748 -9.373 1.00 3.22 H new ATOM 0 HA3 GLY A 14 -22.283 4.643 -9.649 1.00 3.22 H new ATOM 217 N VAL A 15 -20.380 4.186 -7.061 1.00 3.16 N ATOM 218 CA VAL A 15 -20.333 3.941 -5.635 1.00 3.22 C ATOM 219 C VAL A 15 -19.044 4.487 -5.054 1.00 3.39 C ATOM 220 O VAL A 15 -18.018 4.498 -5.726 1.00 3.33 O ATOM 221 CB VAL A 15 -20.427 2.444 -5.336 1.00 2.96 C ATOM 222 CG1 VAL A 15 -21.835 1.945 -5.547 1.00 2.89 C ATOM 223 CG2 VAL A 15 -19.476 1.701 -6.230 1.00 2.72 C ATOM 0 H VAL A 15 -19.490 4.036 -7.535 1.00 3.16 H new ATOM 0 HA VAL A 15 -21.184 4.446 -5.178 1.00 3.22 H new ATOM 0 HB VAL A 15 -20.160 2.272 -4.293 1.00 2.96 H new ATOM 0 HG11 VAL A 15 -21.879 0.878 -5.329 1.00 2.89 H new ATOM 0 HG12 VAL A 15 -22.514 2.480 -4.883 1.00 2.89 H new ATOM 0 HG13 VAL A 15 -22.130 2.116 -6.582 1.00 2.89 H new ATOM 0 HG21 VAL A 15 -19.539 0.633 -6.021 1.00 2.72 H new ATOM 0 HG22 VAL A 15 -19.739 1.883 -7.272 1.00 2.72 H new ATOM 0 HG23 VAL A 15 -18.459 2.047 -6.047 1.00 2.72 H new ATOM 233 N SER A 16 -19.107 4.976 -3.837 1.00 3.63 N ATOM 234 CA SER A 16 -17.927 5.513 -3.187 1.00 3.82 C ATOM 235 C SER A 16 -16.812 4.478 -3.173 1.00 3.58 C ATOM 236 O SER A 16 -17.053 3.269 -3.156 1.00 3.34 O ATOM 237 CB SER A 16 -18.243 5.975 -1.771 1.00 4.13 C ATOM 238 OG SER A 16 -19.300 6.918 -1.768 1.00 4.34 O ATOM 0 H SER A 16 -19.958 5.014 -3.276 1.00 3.63 H new ATOM 0 HA SER A 16 -17.592 6.380 -3.757 1.00 3.82 H new ATOM 0 HB2 SER A 16 -18.515 5.117 -1.157 1.00 4.13 H new ATOM 0 HB3 SER A 16 -17.354 6.419 -1.323 1.00 4.13 H new ATOM 0 HG SER A 16 -19.486 7.198 -0.847 1.00 4.34 H new ATOM 244 N TYR A 17 -15.602 4.976 -3.182 1.00 3.68 N ATOM 245 CA TYR A 17 -14.406 4.150 -3.186 1.00 3.49 C ATOM 246 C TYR A 17 -14.413 3.124 -2.066 1.00 3.42 C ATOM 247 O TYR A 17 -14.248 1.928 -2.304 1.00 3.16 O ATOM 248 CB TYR A 17 -13.209 5.061 -3.009 1.00 3.71 C ATOM 249 CG TYR A 17 -11.931 4.308 -2.856 1.00 3.56 C ATOM 250 CD1 TYR A 17 -11.311 3.704 -3.942 1.00 3.31 C ATOM 251 CD2 TYR A 17 -11.344 4.204 -1.616 1.00 3.69 C ATOM 252 CE1 TYR A 17 -10.132 3.013 -3.778 1.00 3.18 C ATOM 253 CE2 TYR A 17 -10.178 3.525 -1.442 1.00 3.55 C ATOM 254 CZ TYR A 17 -9.565 2.905 -2.620 1.00 3.28 C ATOM 255 OH TYR A 17 -8.390 2.236 -2.350 1.00 3.16 O ATOM 0 H TYR A 17 -15.410 5.978 -3.187 1.00 3.68 H new ATOM 0 HA TYR A 17 -14.365 3.606 -4.130 1.00 3.49 H new ATOM 0 HB2 TYR A 17 -13.133 5.726 -3.869 1.00 3.71 H new ATOM 0 HB3 TYR A 17 -13.363 5.690 -2.132 1.00 3.71 H new ATOM 0 HD1 TYR A 17 -11.757 3.777 -4.923 1.00 3.31 H new ATOM 0 HD2 TYR A 17 -11.818 4.670 -0.765 1.00 3.69 H new ATOM 0 HE1 TYR A 17 -9.669 2.550 -4.637 1.00 3.18 H new ATOM 0 HE2 TYR A 17 -9.719 3.445 -0.468 1.00 3.55 H new ATOM 0 HH TYR A 17 -8.184 2.310 -1.395 1.00 3.16 H new ATOM 265 N GLN A 18 -14.642 3.602 -0.856 1.00 3.70 N ATOM 266 CA GLN A 18 -14.647 2.746 0.325 1.00 3.76 C ATOM 267 C GLN A 18 -15.764 1.705 0.258 1.00 3.60 C ATOM 268 O GLN A 18 -15.687 0.658 0.908 1.00 3.59 O ATOM 269 CB GLN A 18 -14.739 3.572 1.612 1.00 4.16 C ATOM 270 CG GLN A 18 -14.616 5.081 1.424 1.00 4.57 C ATOM 271 CD GLN A 18 -15.886 5.732 0.909 1.00 5.01 C ATOM 272 OE1 GLN A 18 -16.978 5.188 1.047 1.00 5.50 O ATOM 273 NE2 GLN A 18 -15.749 6.913 0.324 1.00 5.22 N ATOM 0 H GLN A 18 -14.829 4.586 -0.661 1.00 3.70 H new ATOM 0 HA GLN A 18 -13.698 2.210 0.341 1.00 3.76 H new ATOM 0 HB2 GLN A 18 -15.693 3.358 2.095 1.00 4.16 H new ATOM 0 HB3 GLN A 18 -13.955 3.242 2.294 1.00 4.16 H new ATOM 0 HG2 GLN A 18 -14.344 5.537 2.376 1.00 4.57 H new ATOM 0 HG3 GLN A 18 -13.803 5.287 0.728 1.00 4.57 H new ATOM 0 HE21 GLN A 18 -14.823 7.331 0.229 1.00 5.22 H new ATOM 0 HE22 GLN A 18 -16.569 7.404 -0.031 1.00 5.22 H new ATOM 282 N THR A 19 -16.790 1.986 -0.535 1.00 3.52 N ATOM 283 CA THR A 19 -17.894 1.062 -0.717 1.00 3.39 C ATOM 284 C THR A 19 -17.407 -0.199 -1.423 1.00 3.07 C ATOM 285 O THR A 19 -17.446 -1.292 -0.856 1.00 3.08 O ATOM 286 CB THR A 19 -19.016 1.708 -1.554 1.00 3.36 C ATOM 287 OG1 THR A 19 -19.252 3.037 -1.079 1.00 3.65 O ATOM 288 CG2 THR A 19 -20.298 0.900 -1.482 1.00 3.31 C ATOM 0 H THR A 19 -16.877 2.854 -1.064 1.00 3.52 H new ATOM 0 HA THR A 19 -18.288 0.806 0.267 1.00 3.39 H new ATOM 0 HB THR A 19 -18.697 1.734 -2.596 1.00 3.36 H new ATOM 0 HG1 THR A 19 -19.964 3.452 -1.609 1.00 3.65 H new ATOM 0 HG21 THR A 19 -21.067 1.384 -2.083 1.00 3.31 H new ATOM 0 HG22 THR A 19 -20.117 -0.104 -1.865 1.00 3.31 H new ATOM 0 HG23 THR A 19 -20.632 0.839 -0.446 1.00 3.31 H new ATOM 296 N VAL A 20 -16.907 -0.033 -2.642 1.00 2.85 N ATOM 297 CA VAL A 20 -16.430 -1.155 -3.434 1.00 2.58 C ATOM 298 C VAL A 20 -15.165 -1.772 -2.841 1.00 2.57 C ATOM 299 O VAL A 20 -14.920 -2.967 -3.003 1.00 2.46 O ATOM 300 CB VAL A 20 -16.250 -0.767 -4.925 1.00 2.42 C ATOM 301 CG1 VAL A 20 -16.644 0.674 -5.168 1.00 2.61 C ATOM 302 CG2 VAL A 20 -14.852 -0.993 -5.450 1.00 2.31 C ATOM 0 H VAL A 20 -16.822 0.873 -3.103 1.00 2.85 H new ATOM 0 HA VAL A 20 -17.199 -1.926 -3.399 1.00 2.58 H new ATOM 0 HB VAL A 20 -16.914 -1.435 -5.473 1.00 2.42 H new ATOM 0 HG11 VAL A 20 -16.507 0.916 -6.222 1.00 2.61 H new ATOM 0 HG12 VAL A 20 -17.690 0.816 -4.896 1.00 2.61 H new ATOM 0 HG13 VAL A 20 -16.019 1.329 -4.561 1.00 2.61 H new ATOM 0 HG21 VAL A 20 -14.805 -0.699 -6.498 1.00 2.31 H new ATOM 0 HG22 VAL A 20 -14.146 -0.396 -4.873 1.00 2.31 H new ATOM 0 HG23 VAL A 20 -14.595 -2.048 -5.358 1.00 2.31 H new ATOM 312 N SER A 21 -14.369 -0.966 -2.157 1.00 2.73 N ATOM 313 CA SER A 21 -13.156 -1.469 -1.517 1.00 2.74 C ATOM 314 C SER A 21 -13.505 -2.584 -0.531 1.00 2.85 C ATOM 315 O SER A 21 -12.860 -3.635 -0.504 1.00 2.78 O ATOM 316 CB SER A 21 -12.413 -0.346 -0.788 1.00 2.97 C ATOM 317 OG SER A 21 -12.030 0.683 -1.680 1.00 3.19 O ATOM 0 H SER A 21 -14.536 0.032 -2.029 1.00 2.73 H new ATOM 0 HA SER A 21 -12.503 -1.866 -2.295 1.00 2.74 H new ATOM 0 HB2 SER A 21 -13.051 0.067 -0.006 1.00 2.97 H new ATOM 0 HB3 SER A 21 -11.529 -0.752 -0.297 1.00 2.97 H new ATOM 0 HG SER A 21 -12.767 1.321 -1.780 1.00 3.19 H new ATOM 323 N ARG A 22 -14.551 -2.354 0.262 1.00 3.06 N ATOM 324 CA ARG A 22 -15.002 -3.326 1.240 1.00 3.25 C ATOM 325 C ARG A 22 -15.643 -4.505 0.518 1.00 3.12 C ATOM 326 O ARG A 22 -15.635 -5.635 1.001 1.00 3.25 O ATOM 327 CB ARG A 22 -15.982 -2.660 2.228 1.00 3.54 C ATOM 328 CG ARG A 22 -17.342 -3.338 2.335 1.00 3.73 C ATOM 329 CD ARG A 22 -18.469 -2.423 1.875 1.00 3.83 C ATOM 330 NE ARG A 22 -18.744 -1.343 2.827 1.00 3.92 N ATOM 331 CZ ARG A 22 -19.968 -1.010 3.246 1.00 4.17 C ATOM 332 NH1 ARG A 22 -21.029 -1.683 2.817 1.00 4.31 N ATOM 333 NH2 ARG A 22 -20.132 -0.002 4.094 1.00 4.44 N ATOM 0 H ARG A 22 -15.101 -1.495 0.241 1.00 3.06 H new ATOM 0 HA ARG A 22 -14.155 -3.699 1.817 1.00 3.25 H new ATOM 0 HB2 ARG A 22 -15.523 -2.641 3.216 1.00 3.54 H new ATOM 0 HB3 ARG A 22 -16.131 -1.623 1.926 1.00 3.54 H new ATOM 0 HG2 ARG A 22 -17.343 -4.247 1.733 1.00 3.73 H new ATOM 0 HG3 ARG A 22 -17.517 -3.639 3.368 1.00 3.73 H new ATOM 0 HD2 ARG A 22 -18.210 -1.992 0.908 1.00 3.83 H new ATOM 0 HD3 ARG A 22 -19.374 -3.013 1.729 1.00 3.83 H new ATOM 0 HE ARG A 22 -17.952 -0.813 3.192 1.00 3.92 H new ATOM 0 HH11 ARG A 22 -20.912 -2.458 2.165 1.00 4.31 H new ATOM 0 HH12 ARG A 22 -21.961 -1.425 3.140 1.00 4.31 H new ATOM 0 HH21 ARG A 22 -19.322 0.521 4.428 1.00 4.44 H new ATOM 0 HH22 ARG A 22 -21.068 0.250 4.412 1.00 4.44 H new ATOM 347 N VAL A 23 -16.180 -4.210 -0.658 1.00 2.91 N ATOM 348 CA VAL A 23 -16.845 -5.189 -1.492 1.00 2.82 C ATOM 349 C VAL A 23 -15.852 -6.215 -2.016 1.00 2.72 C ATOM 350 O VAL A 23 -16.045 -7.420 -1.875 1.00 2.86 O ATOM 351 CB VAL A 23 -17.547 -4.498 -2.680 1.00 2.62 C ATOM 352 CG1 VAL A 23 -18.036 -5.509 -3.690 1.00 2.56 C ATOM 353 CG2 VAL A 23 -18.697 -3.624 -2.205 1.00 2.76 C ATOM 0 H VAL A 23 -16.163 -3.273 -1.060 1.00 2.91 H new ATOM 0 HA VAL A 23 -17.590 -5.699 -0.882 1.00 2.82 H new ATOM 0 HB VAL A 23 -16.810 -3.859 -3.167 1.00 2.62 H new ATOM 0 HG11 VAL A 23 -18.526 -4.992 -4.515 1.00 2.56 H new ATOM 0 HG12 VAL A 23 -17.190 -6.081 -4.072 1.00 2.56 H new ATOM 0 HG13 VAL A 23 -18.746 -6.185 -3.213 1.00 2.56 H new ATOM 0 HG21 VAL A 23 -19.173 -3.150 -3.064 1.00 2.76 H new ATOM 0 HG22 VAL A 23 -19.428 -4.238 -1.679 1.00 2.76 H new ATOM 0 HG23 VAL A 23 -18.316 -2.856 -1.532 1.00 2.76 H new ATOM 363 N VAL A 24 -14.769 -5.709 -2.592 1.00 2.54 N ATOM 364 CA VAL A 24 -13.720 -6.542 -3.159 1.00 2.46 C ATOM 365 C VAL A 24 -13.028 -7.386 -2.085 1.00 2.68 C ATOM 366 O VAL A 24 -12.390 -8.396 -2.389 1.00 2.72 O ATOM 367 CB VAL A 24 -12.696 -5.662 -3.935 1.00 2.28 C ATOM 368 CG1 VAL A 24 -11.287 -5.770 -3.367 1.00 2.42 C ATOM 369 CG2 VAL A 24 -12.703 -6.013 -5.419 1.00 2.15 C ATOM 0 H VAL A 24 -14.594 -4.708 -2.679 1.00 2.54 H new ATOM 0 HA VAL A 24 -14.180 -7.237 -3.861 1.00 2.46 H new ATOM 0 HB VAL A 24 -13.011 -4.626 -3.813 1.00 2.28 H new ATOM 0 HG11 VAL A 24 -10.613 -5.137 -3.944 1.00 2.42 H new ATOM 0 HG12 VAL A 24 -11.288 -5.445 -2.327 1.00 2.42 H new ATOM 0 HG13 VAL A 24 -10.950 -6.805 -3.423 1.00 2.42 H new ATOM 0 HG21 VAL A 24 -11.981 -5.388 -5.944 1.00 2.15 H new ATOM 0 HG22 VAL A 24 -12.435 -7.062 -5.546 1.00 2.15 H new ATOM 0 HG23 VAL A 24 -13.698 -5.841 -5.829 1.00 2.15 H new ATOM 508 N THR A 34 -25.063 -3.079 -5.435 1.00 2.54 N ATOM 509 CA THR A 34 -23.763 -2.496 -5.224 1.00 2.50 C ATOM 510 C THR A 34 -22.649 -3.397 -5.712 1.00 2.40 C ATOM 511 O THR A 34 -21.807 -2.973 -6.497 1.00 2.28 O ATOM 512 CB THR A 34 -23.519 -2.208 -3.752 1.00 2.73 C ATOM 513 OG1 THR A 34 -24.739 -1.785 -3.133 1.00 2.86 O ATOM 514 CG2 THR A 34 -22.446 -1.149 -3.623 1.00 2.75 C ATOM 0 HA THR A 34 -23.756 -1.568 -5.796 1.00 2.50 H new ATOM 0 HB THR A 34 -23.179 -3.112 -3.246 1.00 2.73 H new ATOM 0 HG1 THR A 34 -25.500 -2.190 -3.599 1.00 2.86 H new ATOM 0 HG21 THR A 34 -22.267 -0.939 -2.569 1.00 2.75 H new ATOM 0 HG22 THR A 34 -21.525 -1.507 -4.083 1.00 2.75 H new ATOM 0 HG23 THR A 34 -22.772 -0.238 -4.124 1.00 2.75 H new ATOM 522 N ARG A 35 -22.664 -4.645 -5.266 1.00 2.51 N ATOM 523 CA ARG A 35 -21.619 -5.585 -5.631 1.00 2.50 C ATOM 524 C ARG A 35 -21.581 -5.774 -7.136 1.00 2.38 C ATOM 525 O ARG A 35 -20.520 -5.793 -7.741 1.00 2.33 O ATOM 526 CB ARG A 35 -21.836 -6.936 -4.948 1.00 2.77 C ATOM 527 CG ARG A 35 -21.616 -6.909 -3.446 1.00 2.94 C ATOM 528 CD ARG A 35 -21.533 -8.314 -2.866 1.00 3.35 C ATOM 529 NE ARG A 35 -22.715 -9.116 -3.182 1.00 3.39 N ATOM 530 CZ ARG A 35 -23.502 -9.685 -2.264 1.00 3.73 C ATOM 531 NH1 ARG A 35 -23.227 -9.553 -0.968 1.00 4.16 N ATOM 532 NH2 ARG A 35 -24.559 -10.392 -2.643 1.00 3.92 N ATOM 0 H ARG A 35 -23.385 -5.027 -4.654 1.00 2.51 H new ATOM 0 HA ARG A 35 -20.666 -5.174 -5.296 1.00 2.50 H new ATOM 0 HB2 ARG A 35 -22.852 -7.275 -5.150 1.00 2.77 H new ATOM 0 HB3 ARG A 35 -21.161 -7.668 -5.391 1.00 2.77 H new ATOM 0 HG2 ARG A 35 -20.697 -6.368 -3.222 1.00 2.94 H new ATOM 0 HG3 ARG A 35 -22.431 -6.365 -2.968 1.00 2.94 H new ATOM 0 HD2 ARG A 35 -20.644 -8.813 -3.253 1.00 3.35 H new ATOM 0 HD3 ARG A 35 -21.418 -8.252 -1.784 1.00 3.35 H new ATOM 0 HE ARG A 35 -22.953 -9.249 -4.165 1.00 3.39 H new ATOM 0 HH11 ARG A 35 -22.412 -9.015 -0.672 1.00 4.16 H new ATOM 0 HH12 ARG A 35 -23.831 -9.989 -0.271 1.00 4.16 H new ATOM 0 HH21 ARG A 35 -24.771 -10.501 -3.635 1.00 3.92 H new ATOM 0 HH22 ARG A 35 -25.160 -10.826 -1.943 1.00 3.92 H new ATOM 546 N GLU A 36 -22.757 -5.866 -7.729 1.00 2.39 N ATOM 547 CA GLU A 36 -22.883 -6.065 -9.163 1.00 2.38 C ATOM 548 C GLU A 36 -22.394 -4.833 -9.914 1.00 2.27 C ATOM 549 O GLU A 36 -21.859 -4.936 -11.016 1.00 2.33 O ATOM 550 CB GLU A 36 -24.333 -6.381 -9.528 1.00 2.47 C ATOM 551 CG GLU A 36 -24.996 -7.373 -8.580 1.00 2.59 C ATOM 552 CD GLU A 36 -24.394 -8.767 -8.648 1.00 3.03 C ATOM 553 OE1 GLU A 36 -23.973 -9.191 -9.741 1.00 3.21 O ATOM 554 OE2 GLU A 36 -24.350 -9.451 -7.598 1.00 3.55 O ATOM 0 H GLU A 36 -23.647 -5.805 -7.235 1.00 2.39 H new ATOM 0 HA GLU A 36 -22.263 -6.912 -9.455 1.00 2.38 H new ATOM 0 HB2 GLU A 36 -24.908 -5.455 -9.533 1.00 2.47 H new ATOM 0 HB3 GLU A 36 -24.365 -6.782 -10.541 1.00 2.47 H new ATOM 0 HG2 GLU A 36 -24.914 -6.999 -7.559 1.00 2.59 H new ATOM 0 HG3 GLU A 36 -26.059 -7.432 -8.813 1.00 2.59 H new ATOM 561 N LYS A 37 -22.571 -3.667 -9.304 1.00 2.21 N ATOM 562 CA LYS A 37 -22.133 -2.417 -9.907 1.00 2.23 C ATOM 563 C LYS A 37 -20.614 -2.327 -9.867 1.00 2.19 C ATOM 564 O LYS A 37 -19.979 -2.020 -10.876 1.00 2.26 O ATOM 565 CB LYS A 37 -22.758 -1.217 -9.189 1.00 2.31 C ATOM 566 CG LYS A 37 -23.790 -0.478 -10.029 1.00 2.44 C ATOM 567 CD LYS A 37 -24.969 -0.006 -9.188 1.00 2.48 C ATOM 568 CE LYS A 37 -24.547 1.006 -8.133 1.00 2.57 C ATOM 569 NZ LYS A 37 -24.364 2.371 -8.702 1.00 2.84 N ATOM 0 H LYS A 37 -23.015 -3.563 -8.392 1.00 2.21 H new ATOM 0 HA LYS A 37 -22.463 -2.398 -10.946 1.00 2.23 H new ATOM 0 HB2 LYS A 37 -23.229 -1.560 -8.268 1.00 2.31 H new ATOM 0 HB3 LYS A 37 -21.968 -0.522 -8.904 1.00 2.31 H new ATOM 0 HG2 LYS A 37 -23.320 0.380 -10.511 1.00 2.44 H new ATOM 0 HG3 LYS A 37 -24.149 -1.133 -10.823 1.00 2.44 H new ATOM 0 HD2 LYS A 37 -25.722 0.440 -9.837 1.00 2.48 H new ATOM 0 HD3 LYS A 37 -25.434 -0.864 -8.702 1.00 2.48 H new ATOM 0 HE2 LYS A 37 -25.299 1.041 -7.345 1.00 2.57 H new ATOM 0 HE3 LYS A 37 -23.615 0.679 -7.671 1.00 2.57 H new ATOM 0 HZ1 LYS A 37 -24.629 3.082 -7.991 1.00 2.84 H new ATOM 0 HZ2 LYS A 37 -23.368 2.505 -8.971 1.00 2.84 H new ATOM 0 HZ3 LYS A 37 -24.967 2.480 -9.542 1.00 2.84 H new ATOM 583 N VAL A 38 -20.034 -2.610 -8.700 1.00 2.13 N ATOM 584 CA VAL A 38 -18.579 -2.581 -8.549 1.00 2.10 C ATOM 585 C VAL A 38 -17.968 -3.654 -9.449 1.00 2.10 C ATOM 586 O VAL A 38 -16.985 -3.413 -10.147 1.00 2.14 O ATOM 587 CB VAL A 38 -18.139 -2.783 -7.081 1.00 2.11 C ATOM 588 CG1 VAL A 38 -19.048 -2.009 -6.144 1.00 2.26 C ATOM 589 CG2 VAL A 38 -18.093 -4.244 -6.691 1.00 2.12 C ATOM 0 H VAL A 38 -20.544 -2.860 -7.853 1.00 2.13 H new ATOM 0 HA VAL A 38 -18.221 -1.595 -8.847 1.00 2.10 H new ATOM 0 HB VAL A 38 -17.124 -2.396 -6.992 1.00 2.11 H new ATOM 0 HG11 VAL A 38 -18.724 -2.162 -5.114 1.00 2.26 H new ATOM 0 HG12 VAL A 38 -19.000 -0.947 -6.385 1.00 2.26 H new ATOM 0 HG13 VAL A 38 -20.073 -2.361 -6.258 1.00 2.26 H new ATOM 0 HG21 VAL A 38 -17.779 -4.333 -5.651 1.00 2.12 H new ATOM 0 HG22 VAL A 38 -19.083 -4.684 -6.810 1.00 2.12 H new ATOM 0 HG23 VAL A 38 -17.384 -4.769 -7.331 1.00 2.12 H new ATOM 599 N GLU A 39 -18.587 -4.833 -9.423 1.00 2.16 N ATOM 600 CA GLU A 39 -18.175 -5.964 -10.244 1.00 2.30 C ATOM 601 C GLU A 39 -18.202 -5.575 -11.705 1.00 2.42 C ATOM 602 O GLU A 39 -17.252 -5.835 -12.437 1.00 2.56 O ATOM 603 CB GLU A 39 -19.095 -7.165 -10.024 1.00 2.46 C ATOM 604 CG GLU A 39 -18.614 -8.121 -8.949 1.00 2.53 C ATOM 605 CD GLU A 39 -19.493 -9.355 -8.841 1.00 2.89 C ATOM 606 OE1 GLU A 39 -19.650 -10.068 -9.858 1.00 3.12 O ATOM 607 OE2 GLU A 39 -20.036 -9.618 -7.747 1.00 3.27 O ATOM 0 H GLU A 39 -19.392 -5.029 -8.828 1.00 2.16 H new ATOM 0 HA GLU A 39 -17.162 -6.242 -9.953 1.00 2.30 H new ATOM 0 HB2 GLU A 39 -20.089 -6.805 -9.757 1.00 2.46 H new ATOM 0 HB3 GLU A 39 -19.195 -7.710 -10.963 1.00 2.46 H new ATOM 0 HG2 GLU A 39 -17.590 -8.425 -9.167 1.00 2.53 H new ATOM 0 HG3 GLU A 39 -18.596 -7.605 -7.989 1.00 2.53 H new ATOM 614 N ALA A 40 -19.297 -4.949 -12.129 1.00 2.42 N ATOM 615 CA ALA A 40 -19.415 -4.507 -13.506 1.00 2.60 C ATOM 616 C ALA A 40 -18.294 -3.547 -13.821 1.00 2.65 C ATOM 617 O ALA A 40 -17.538 -3.752 -14.762 1.00 2.86 O ATOM 618 CB ALA A 40 -20.746 -3.820 -13.765 1.00 2.61 C ATOM 0 H ALA A 40 -20.105 -4.740 -11.542 1.00 2.42 H new ATOM 0 HA ALA A 40 -19.357 -5.387 -14.146 1.00 2.60 H new ATOM 0 HB1 ALA A 40 -20.796 -3.504 -14.807 1.00 2.61 H new ATOM 0 HB2 ALA A 40 -21.560 -4.514 -13.557 1.00 2.61 H new ATOM 0 HB3 ALA A 40 -20.838 -2.949 -13.117 1.00 2.61 H new ATOM 624 N ALA A 41 -18.168 -2.519 -12.994 1.00 2.52 N ATOM 625 CA ALA A 41 -17.151 -1.510 -13.188 1.00 2.63 C ATOM 626 C ALA A 41 -15.746 -2.086 -13.318 1.00 2.66 C ATOM 627 O ALA A 41 -15.040 -1.784 -14.279 1.00 2.89 O ATOM 628 CB ALA A 41 -17.199 -0.538 -12.046 1.00 2.54 C ATOM 0 H ALA A 41 -18.763 -2.366 -12.180 1.00 2.52 H new ATOM 0 HA ALA A 41 -17.368 -1.011 -14.132 1.00 2.63 H new ATOM 0 HB1 ALA A 41 -16.434 0.226 -12.186 1.00 2.54 H new ATOM 0 HB2 ALA A 41 -18.181 -0.066 -12.011 1.00 2.54 H new ATOM 0 HB3 ALA A 41 -17.017 -1.067 -11.110 1.00 2.54 H new ATOM 634 N MET A 42 -15.346 -2.922 -12.374 1.00 2.47 N ATOM 635 CA MET A 42 -14.020 -3.518 -12.416 1.00 2.49 C ATOM 636 C MET A 42 -13.893 -4.437 -13.622 1.00 2.73 C ATOM 637 O MET A 42 -12.824 -4.560 -14.198 1.00 2.88 O ATOM 638 CB MET A 42 -13.682 -4.265 -11.124 1.00 2.29 C ATOM 639 CG MET A 42 -14.628 -5.392 -10.793 1.00 2.26 C ATOM 640 SD MET A 42 -14.405 -5.994 -9.113 1.00 2.15 S ATOM 641 CE MET A 42 -14.593 -4.457 -8.221 1.00 2.02 C ATOM 0 H MET A 42 -15.915 -3.202 -11.575 1.00 2.47 H new ATOM 0 HA MET A 42 -13.298 -2.707 -12.512 1.00 2.49 H new ATOM 0 HB2 MET A 42 -12.672 -4.666 -11.204 1.00 2.29 H new ATOM 0 HB3 MET A 42 -13.679 -3.554 -10.297 1.00 2.29 H new ATOM 0 HG2 MET A 42 -15.655 -5.052 -10.922 1.00 2.26 H new ATOM 0 HG3 MET A 42 -14.474 -6.212 -11.495 1.00 2.26 H new ATOM 0 HE1 MET A 42 -14.993 -4.660 -7.227 1.00 2.02 H new ATOM 0 HE2 MET A 42 -13.623 -3.969 -8.129 1.00 2.02 H new ATOM 0 HE3 MET A 42 -15.278 -3.804 -8.762 1.00 2.02 H new ATOM 651 N ALA A 43 -14.997 -5.062 -14.011 1.00 2.80 N ATOM 652 CA ALA A 43 -14.981 -5.995 -15.130 1.00 3.09 C ATOM 653 C ALA A 43 -14.771 -5.263 -16.446 1.00 3.36 C ATOM 654 O ALA A 43 -13.979 -5.689 -17.284 1.00 3.60 O ATOM 655 CB ALA A 43 -16.267 -6.808 -15.179 1.00 3.15 C ATOM 0 H ALA A 43 -15.909 -4.941 -13.571 1.00 2.80 H new ATOM 0 HA ALA A 43 -14.146 -6.679 -14.979 1.00 3.09 H new ATOM 0 HB1 ALA A 43 -16.230 -7.497 -16.023 1.00 3.15 H new ATOM 0 HB2 ALA A 43 -16.375 -7.374 -14.254 1.00 3.15 H new ATOM 0 HB3 ALA A 43 -17.118 -6.137 -15.296 1.00 3.15 H new ATOM 661 N GLU A 44 -15.469 -4.152 -16.610 1.00 3.34 N ATOM 662 CA GLU A 44 -15.372 -3.369 -17.832 1.00 3.63 C ATOM 663 C GLU A 44 -14.010 -2.717 -17.953 1.00 3.73 C ATOM 664 O GLU A 44 -13.376 -2.753 -19.009 1.00 4.02 O ATOM 665 CB GLU A 44 -16.432 -2.281 -17.834 1.00 3.61 C ATOM 666 CG GLU A 44 -17.817 -2.769 -17.478 1.00 3.44 C ATOM 667 CD GLU A 44 -18.447 -3.615 -18.568 1.00 3.74 C ATOM 668 OE1 GLU A 44 -18.649 -3.100 -19.690 1.00 3.86 O ATOM 669 OE2 GLU A 44 -18.728 -4.808 -18.315 1.00 4.09 O ATOM 0 H GLU A 44 -16.109 -3.771 -15.913 1.00 3.34 H new ATOM 0 HA GLU A 44 -15.521 -4.044 -18.674 1.00 3.63 H new ATOM 0 HB2 GLU A 44 -16.140 -1.503 -17.129 1.00 3.61 H new ATOM 0 HB3 GLU A 44 -16.463 -1.821 -18.822 1.00 3.61 H new ATOM 0 HG2 GLU A 44 -17.765 -3.351 -16.558 1.00 3.44 H new ATOM 0 HG3 GLU A 44 -18.458 -1.911 -17.276 1.00 3.44 H new ATOM 676 N LEU A 45 -13.560 -2.135 -16.856 1.00 3.50 N ATOM 677 CA LEU A 45 -12.271 -1.456 -16.830 1.00 3.59 C ATOM 678 C LEU A 45 -11.127 -2.448 -16.658 1.00 3.56 C ATOM 679 O LEU A 45 -9.968 -2.043 -16.571 1.00 3.63 O ATOM 680 CB LEU A 45 -12.221 -0.429 -15.691 1.00 3.41 C ATOM 681 CG LEU A 45 -13.493 0.396 -15.475 1.00 3.38 C ATOM 682 CD1 LEU A 45 -13.236 1.513 -14.472 1.00 3.36 C ATOM 683 CD2 LEU A 45 -14.013 0.952 -16.793 1.00 3.71 C ATOM 0 H LEU A 45 -14.066 -2.117 -15.970 1.00 3.50 H new ATOM 0 HA LEU A 45 -12.155 -0.945 -17.786 1.00 3.59 H new ATOM 0 HB2 LEU A 45 -11.991 -0.955 -14.764 1.00 3.41 H new ATOM 0 HB3 LEU A 45 -11.395 0.256 -15.882 1.00 3.41 H new ATOM 0 HG LEU A 45 -14.263 -0.259 -15.067 1.00 3.38 H new ATOM 0 HD11 LEU A 45 -14.149 2.091 -14.329 1.00 3.36 H new ATOM 0 HD12 LEU A 45 -12.926 1.083 -13.520 1.00 3.36 H new ATOM 0 HD13 LEU A 45 -12.449 2.166 -14.849 1.00 3.36 H new ATOM 0 HD21 LEU A 45 -14.917 1.534 -16.611 1.00 3.71 H new ATOM 0 HD22 LEU A 45 -13.254 1.592 -17.243 1.00 3.71 H new ATOM 0 HD23 LEU A 45 -14.241 0.129 -17.470 1.00 3.71 H new ATOM 695 N ASN A 46 -11.463 -3.741 -16.606 1.00 3.49 N ATOM 696 CA ASN A 46 -10.474 -4.819 -16.418 1.00 3.50 C ATOM 697 C ASN A 46 -10.026 -4.845 -14.958 1.00 3.19 C ATOM 698 O ASN A 46 -10.184 -5.857 -14.276 1.00 3.08 O ATOM 699 CB ASN A 46 -9.272 -4.664 -17.374 1.00 3.80 C ATOM 700 CG ASN A 46 -7.998 -5.323 -16.861 1.00 3.84 C ATOM 701 OD1 ASN A 46 -7.172 -4.681 -16.212 1.00 4.18 O ATOM 702 ND2 ASN A 46 -7.822 -6.599 -17.163 1.00 3.81 N ATOM 0 H ASN A 46 -12.423 -4.074 -16.692 1.00 3.49 H new ATOM 0 HA ASN A 46 -10.944 -5.772 -16.663 1.00 3.50 H new ATOM 0 HB2 ASN A 46 -9.530 -5.094 -18.342 1.00 3.80 H new ATOM 0 HB3 ASN A 46 -9.082 -3.603 -17.537 1.00 3.80 H new ATOM 0 HD21 ASN A 46 -6.979 -7.084 -16.856 1.00 3.81 H new ATOM 0 HD22 ASN A 46 -8.529 -7.098 -17.703 1.00 3.81 H new ATOM 1030 N THR B 5 6.022 -9.389 5.281 1.00 2.76 N ATOM 1031 CA THR B 5 6.157 -8.125 4.594 1.00 2.63 C ATOM 1032 C THR B 5 7.625 -7.939 4.354 1.00 2.52 C ATOM 1033 O THR B 5 8.437 -8.570 5.024 1.00 2.57 O ATOM 1034 CB THR B 5 5.645 -6.920 5.410 1.00 2.87 C ATOM 1035 OG1 THR B 5 6.236 -6.908 6.714 1.00 3.17 O ATOM 1036 CG2 THR B 5 4.136 -6.928 5.528 1.00 2.93 C ATOM 0 HA THR B 5 5.559 -8.158 3.683 1.00 2.63 H new ATOM 0 HB THR B 5 5.938 -6.016 4.876 1.00 2.87 H new ATOM 0 HG1 THR B 5 6.416 -7.828 7.000 1.00 3.17 H new ATOM 0 HG21 THR B 5 3.812 -6.065 6.109 1.00 2.93 H new ATOM 0 HG22 THR B 5 3.693 -6.883 4.533 1.00 2.93 H new ATOM 0 HG23 THR B 5 3.815 -7.842 6.027 1.00 2.93 H new ATOM 1044 N LEU B 6 7.999 -7.118 3.406 1.00 2.40 N ATOM 1045 CA LEU B 6 9.416 -6.912 3.186 1.00 2.35 C ATOM 1046 C LEU B 6 10.052 -6.319 4.445 1.00 2.56 C ATOM 1047 O LEU B 6 11.258 -6.410 4.655 1.00 2.56 O ATOM 1048 CB LEU B 6 9.667 -6.060 1.962 1.00 2.33 C ATOM 1049 CG LEU B 6 10.402 -6.770 0.847 1.00 2.21 C ATOM 1050 CD1 LEU B 6 10.746 -5.797 -0.264 1.00 2.35 C ATOM 1051 CD2 LEU B 6 11.654 -7.445 1.379 1.00 2.15 C ATOM 0 H LEU B 6 7.373 -6.597 2.792 1.00 2.40 H new ATOM 0 HA LEU B 6 9.888 -7.875 2.989 1.00 2.35 H new ATOM 0 HB2 LEU B 6 8.710 -5.703 1.580 1.00 2.33 H new ATOM 0 HB3 LEU B 6 10.241 -5.181 2.257 1.00 2.33 H new ATOM 0 HG LEU B 6 9.749 -7.540 0.437 1.00 2.21 H new ATOM 0 HD11 LEU B 6 11.275 -6.324 -1.058 1.00 2.35 H new ATOM 0 HD12 LEU B 6 9.830 -5.363 -0.664 1.00 2.35 H new ATOM 0 HD13 LEU B 6 11.381 -5.004 0.131 1.00 2.35 H new ATOM 0 HD21 LEU B 6 12.170 -7.951 0.563 1.00 2.15 H new ATOM 0 HD22 LEU B 6 12.314 -6.695 1.816 1.00 2.15 H new ATOM 0 HD23 LEU B 6 11.378 -8.174 2.141 1.00 2.15 H new ATOM 1063 N TYR B 7 9.201 -5.719 5.275 1.00 2.79 N ATOM 1064 CA TYR B 7 9.605 -5.135 6.554 1.00 3.08 C ATOM 1065 C TYR B 7 10.112 -6.237 7.480 1.00 3.12 C ATOM 1066 O TYR B 7 11.100 -6.079 8.191 1.00 3.25 O ATOM 1067 CB TYR B 7 8.401 -4.476 7.230 1.00 3.33 C ATOM 1068 CG TYR B 7 8.254 -2.982 7.060 1.00 3.53 C ATOM 1069 CD1 TYR B 7 9.387 -2.212 6.833 1.00 3.59 C ATOM 1070 CD2 TYR B 7 7.015 -2.340 7.080 1.00 3.70 C ATOM 1071 CE1 TYR B 7 9.297 -0.852 6.628 1.00 3.84 C ATOM 1072 CE2 TYR B 7 6.922 -0.975 6.883 1.00 3.93 C ATOM 1073 CZ TYR B 7 7.900 -0.232 6.839 1.00 4.03 C ATOM 1074 OH TYR B 7 7.969 1.118 6.448 1.00 4.28 O ATOM 0 H TYR B 7 8.205 -5.623 5.078 1.00 2.79 H new ATOM 0 HA TYR B 7 10.386 -4.397 6.368 1.00 3.08 H new ATOM 0 HB2 TYR B 7 7.497 -4.951 6.850 1.00 3.33 H new ATOM 0 HB3 TYR B 7 8.451 -4.693 8.297 1.00 3.33 H new ATOM 0 HD1 TYR B 7 10.357 -2.687 6.817 1.00 3.59 H new ATOM 0 HD2 TYR B 7 6.118 -2.917 7.251 1.00 3.70 H new ATOM 0 HE1 TYR B 7 10.151 -0.258 6.338 1.00 3.84 H new ATOM 0 HE2 TYR B 7 5.941 -0.540 6.762 1.00 3.93 H new ATOM 0 HH TYR B 7 7.093 1.539 6.570 1.00 4.28 H new ATOM 1084 N ASP B 8 9.405 -7.359 7.427 1.00 3.03 N ATOM 1085 CA ASP B 8 9.687 -8.538 8.239 1.00 3.14 C ATOM 1086 C ASP B 8 11.066 -9.062 7.909 1.00 2.96 C ATOM 1087 O ASP B 8 11.856 -9.387 8.796 1.00 3.10 O ATOM 1088 CB ASP B 8 8.617 -9.610 7.976 1.00 3.13 C ATOM 1089 CG ASP B 8 7.296 -9.317 8.663 1.00 3.41 C ATOM 1090 OD1 ASP B 8 7.285 -9.249 9.912 1.00 3.77 O ATOM 1091 OD2 ASP B 8 6.275 -9.144 7.967 1.00 3.29 O ATOM 0 H ASP B 8 8.604 -7.478 6.807 1.00 3.03 H new ATOM 0 HA ASP B 8 9.661 -8.274 9.296 1.00 3.14 H new ATOM 0 HB2 ASP B 8 8.450 -9.692 6.902 1.00 3.13 H new ATOM 0 HB3 ASP B 8 8.989 -10.577 8.315 1.00 3.13 H new ATOM 1096 N VAL B 9 11.358 -9.116 6.620 1.00 2.68 N ATOM 1097 CA VAL B 9 12.640 -9.579 6.148 1.00 2.52 C ATOM 1098 C VAL B 9 13.702 -8.572 6.528 1.00 2.58 C ATOM 1099 O VAL B 9 14.787 -8.918 6.976 1.00 2.60 O ATOM 1100 CB VAL B 9 12.622 -9.776 4.629 1.00 2.28 C ATOM 1101 CG1 VAL B 9 14.003 -10.122 4.118 1.00 2.17 C ATOM 1102 CG2 VAL B 9 11.627 -10.855 4.249 1.00 2.28 C ATOM 0 H VAL B 9 10.713 -8.840 5.880 1.00 2.68 H new ATOM 0 HA VAL B 9 12.862 -10.541 6.611 1.00 2.52 H new ATOM 0 HB VAL B 9 12.312 -8.840 4.164 1.00 2.28 H new ATOM 0 HG11 VAL B 9 13.968 -10.258 3.037 1.00 2.17 H new ATOM 0 HG12 VAL B 9 14.693 -9.314 4.360 1.00 2.17 H new ATOM 0 HG13 VAL B 9 14.345 -11.044 4.588 1.00 2.17 H new ATOM 0 HG21 VAL B 9 11.625 -10.984 3.167 1.00 2.28 H new ATOM 0 HG22 VAL B 9 11.909 -11.794 4.726 1.00 2.28 H new ATOM 0 HG23 VAL B 9 10.630 -10.564 4.581 1.00 2.28 H new ATOM 1112 N ALA B 10 13.347 -7.315 6.349 1.00 2.67 N ATOM 1113 CA ALA B 10 14.230 -6.200 6.657 1.00 2.84 C ATOM 1114 C ALA B 10 14.654 -6.212 8.122 1.00 3.09 C ATOM 1115 O ALA B 10 15.837 -6.087 8.439 1.00 3.13 O ATOM 1116 CB ALA B 10 13.518 -4.906 6.308 1.00 2.99 C ATOM 0 H ALA B 10 12.436 -7.034 5.985 1.00 2.67 H new ATOM 0 HA ALA B 10 15.141 -6.290 6.065 1.00 2.84 H new ATOM 0 HB1 ALA B 10 14.168 -4.061 6.534 1.00 2.99 H new ATOM 0 HB2 ALA B 10 13.272 -4.901 5.246 1.00 2.99 H new ATOM 0 HB3 ALA B 10 12.602 -4.826 6.893 1.00 2.99 H new ATOM 1122 N GLU B 11 13.684 -6.409 8.995 1.00 3.27 N ATOM 1123 CA GLU B 11 13.920 -6.434 10.431 1.00 3.56 C ATOM 1124 C GLU B 11 14.794 -7.627 10.776 1.00 3.49 C ATOM 1125 O GLU B 11 15.788 -7.508 11.497 1.00 3.61 O ATOM 1126 CB GLU B 11 12.572 -6.478 11.181 1.00 3.79 C ATOM 1127 CG GLU B 11 12.542 -7.384 12.408 1.00 4.20 C ATOM 1128 CD GLU B 11 12.819 -6.649 13.703 1.00 4.71 C ATOM 1129 OE1 GLU B 11 13.743 -5.810 13.734 1.00 5.21 O ATOM 1130 OE2 GLU B 11 12.113 -6.912 14.702 1.00 4.85 O ATOM 0 H GLU B 11 12.710 -6.556 8.731 1.00 3.27 H new ATOM 0 HA GLU B 11 14.442 -5.529 10.741 1.00 3.56 H new ATOM 0 HB2 GLU B 11 12.313 -5.465 11.490 1.00 3.79 H new ATOM 0 HB3 GLU B 11 11.799 -6.807 10.487 1.00 3.79 H new ATOM 0 HG2 GLU B 11 11.566 -7.864 12.473 1.00 4.20 H new ATOM 0 HG3 GLU B 11 13.279 -8.177 12.284 1.00 4.20 H new ATOM 1137 N TYR B 12 14.400 -8.778 10.257 1.00 3.31 N ATOM 1138 CA TYR B 12 15.117 -10.021 10.476 1.00 3.27 C ATOM 1139 C TYR B 12 16.541 -9.946 9.920 1.00 3.07 C ATOM 1140 O TYR B 12 17.441 -10.616 10.425 1.00 3.12 O ATOM 1141 CB TYR B 12 14.350 -11.163 9.811 1.00 3.15 C ATOM 1142 CG TYR B 12 14.915 -12.538 10.062 1.00 3.21 C ATOM 1143 CD1 TYR B 12 15.015 -13.070 11.342 1.00 3.52 C ATOM 1144 CD2 TYR B 12 15.329 -13.316 8.999 1.00 3.01 C ATOM 1145 CE1 TYR B 12 15.511 -14.345 11.545 1.00 3.62 C ATOM 1146 CE2 TYR B 12 15.828 -14.581 9.184 1.00 3.12 C ATOM 1147 CZ TYR B 12 15.917 -15.099 10.465 1.00 3.42 C ATOM 1148 OH TYR B 12 16.399 -16.375 10.667 1.00 3.57 O ATOM 0 H TYR B 12 13.571 -8.876 9.670 1.00 3.31 H new ATOM 0 HA TYR B 12 15.191 -10.199 11.549 1.00 3.27 H new ATOM 0 HB2 TYR B 12 13.318 -11.141 10.161 1.00 3.15 H new ATOM 0 HB3 TYR B 12 14.325 -10.987 8.736 1.00 3.15 H new ATOM 0 HD1 TYR B 12 14.701 -12.480 12.190 1.00 3.52 H new ATOM 0 HD2 TYR B 12 15.258 -12.919 7.997 1.00 3.01 H new ATOM 0 HE1 TYR B 12 15.580 -14.748 12.545 1.00 3.62 H new ATOM 0 HE2 TYR B 12 16.149 -15.168 8.336 1.00 3.12 H new ATOM 0 HH TYR B 12 15.974 -16.763 11.460 1.00 3.57 H new ATOM 1158 N ALA B 13 16.747 -9.120 8.890 1.00 2.88 N ATOM 1159 CA ALA B 13 18.070 -8.986 8.299 1.00 2.72 C ATOM 1160 C ALA B 13 18.864 -7.941 9.073 1.00 2.94 C ATOM 1161 O ALA B 13 20.101 -7.937 9.073 1.00 2.90 O ATOM 1162 CB ALA B 13 17.976 -8.600 6.837 1.00 2.52 C ATOM 0 H ALA B 13 16.024 -8.545 8.458 1.00 2.88 H new ATOM 0 HA ALA B 13 18.580 -9.948 8.357 1.00 2.72 H new ATOM 0 HB1 ALA B 13 18.979 -8.507 6.420 1.00 2.52 H new ATOM 0 HB2 ALA B 13 17.427 -9.368 6.292 1.00 2.52 H new ATOM 0 HB3 ALA B 13 17.455 -7.647 6.745 1.00 2.52 H new ATOM 1168 N GLY B 14 18.124 -7.035 9.703 1.00 3.18 N ATOM 1169 CA GLY B 14 18.718 -5.994 10.512 1.00 3.46 C ATOM 1170 C GLY B 14 19.072 -4.792 9.691 1.00 3.50 C ATOM 1171 O GLY B 14 20.033 -4.076 9.976 1.00 3.66 O ATOM 0 H GLY B 14 17.105 -7.007 9.664 1.00 3.18 H new ATOM 0 HA2 GLY B 14 18.024 -5.705 11.301 1.00 3.46 H new ATOM 0 HA3 GLY B 14 19.613 -6.378 11.000 1.00 3.46 H new ATOM 1175 N VAL B 15 18.277 -4.576 8.664 1.00 3.38 N ATOM 1176 CA VAL B 15 18.501 -3.495 7.726 1.00 3.45 C ATOM 1177 C VAL B 15 17.188 -2.828 7.335 1.00 3.53 C ATOM 1178 O VAL B 15 16.140 -3.461 7.387 1.00 3.41 O ATOM 1179 CB VAL B 15 19.216 -4.026 6.488 1.00 3.19 C ATOM 1180 CG1 VAL B 15 20.667 -4.319 6.804 1.00 3.17 C ATOM 1181 CG2 VAL B 15 18.524 -5.271 6.001 1.00 2.87 C ATOM 0 H VAL B 15 17.457 -5.145 8.455 1.00 3.38 H new ATOM 0 HA VAL B 15 19.127 -2.744 8.207 1.00 3.45 H new ATOM 0 HB VAL B 15 19.182 -3.270 5.704 1.00 3.19 H new ATOM 0 HG11 VAL B 15 21.165 -4.697 5.911 1.00 3.17 H new ATOM 0 HG12 VAL B 15 21.159 -3.404 7.134 1.00 3.17 H new ATOM 0 HG13 VAL B 15 20.723 -5.067 7.595 1.00 3.17 H new ATOM 0 HG21 VAL B 15 19.036 -5.649 5.116 1.00 2.87 H new ATOM 0 HG22 VAL B 15 18.545 -6.029 6.784 1.00 2.87 H new ATOM 0 HG23 VAL B 15 17.489 -5.037 5.749 1.00 2.87 H new ATOM 1191 N SER B 16 17.237 -1.536 7.009 1.00 3.79 N ATOM 1192 CA SER B 16 16.026 -0.795 6.595 1.00 3.90 C ATOM 1193 C SER B 16 15.267 -1.532 5.499 1.00 3.60 C ATOM 1194 O SER B 16 15.806 -2.402 4.801 1.00 3.35 O ATOM 1195 CB SER B 16 16.369 0.580 6.044 1.00 4.20 C ATOM 1196 OG SER B 16 17.356 1.221 6.822 1.00 4.38 O ATOM 0 H SER B 16 18.090 -0.977 7.020 1.00 3.79 H new ATOM 0 HA SER B 16 15.414 -0.705 7.493 1.00 3.90 H new ATOM 0 HB2 SER B 16 16.721 0.483 5.017 1.00 4.20 H new ATOM 0 HB3 SER B 16 15.470 1.196 6.016 1.00 4.20 H new ATOM 0 HG SER B 16 17.554 2.101 6.439 1.00 4.38 H new ATOM 1202 N TYR B 17 14.009 -1.153 5.347 1.00 3.62 N ATOM 1203 CA TYR B 17 13.161 -1.768 4.362 1.00 3.38 C ATOM 1204 C TYR B 17 13.760 -1.642 2.929 1.00 3.32 C ATOM 1205 O TYR B 17 14.209 -2.595 2.363 1.00 3.10 O ATOM 1206 CB TYR B 17 11.822 -1.089 4.544 1.00 3.51 C ATOM 1207 CG TYR B 17 10.784 -1.594 3.637 1.00 3.30 C ATOM 1208 CD1 TYR B 17 10.312 -2.853 3.820 1.00 3.03 C ATOM 1209 CD2 TYR B 17 10.248 -0.802 2.627 1.00 3.42 C ATOM 1210 CE1 TYR B 17 9.339 -3.347 3.030 1.00 2.87 C ATOM 1211 CE2 TYR B 17 9.270 -1.305 1.816 1.00 3.26 C ATOM 1212 CZ TYR B 17 8.807 -2.586 2.036 1.00 2.94 C ATOM 1213 OH TYR B 17 7.830 -3.108 1.240 1.00 2.85 O ATOM 0 H TYR B 17 13.560 -0.421 5.898 1.00 3.62 H new ATOM 0 HA TYR B 17 13.061 -2.846 4.491 1.00 3.38 H new ATOM 0 HB2 TYR B 17 11.491 -1.224 5.574 1.00 3.51 H new ATOM 0 HB3 TYR B 17 11.942 -0.017 4.386 1.00 3.51 H new ATOM 0 HD1 TYR B 17 10.721 -3.467 4.609 1.00 3.03 H new ATOM 0 HD2 TYR B 17 10.604 0.208 2.484 1.00 3.42 H new ATOM 0 HE1 TYR B 17 8.979 -4.353 3.187 1.00 2.87 H new ATOM 0 HE2 TYR B 17 8.865 -0.707 1.013 1.00 3.26 H new ATOM 0 HH TYR B 17 7.554 -2.439 0.579 1.00 2.85 H new ATOM 1223 N GLN B 18 13.870 -0.419 2.488 1.00 3.58 N ATOM 1224 CA GLN B 18 14.645 0.023 1.287 1.00 3.64 C ATOM 1225 C GLN B 18 16.162 -0.285 1.462 1.00 3.63 C ATOM 1226 O GLN B 18 17.012 0.159 0.694 1.00 3.77 O ATOM 1227 CB GLN B 18 14.430 1.543 1.079 1.00 3.96 C ATOM 1228 CG GLN B 18 13.501 1.879 -0.066 1.00 4.35 C ATOM 1229 CD GLN B 18 14.147 1.606 -1.390 1.00 4.69 C ATOM 1230 OE1 GLN B 18 14.191 0.325 -1.674 1.00 5.01 O flip ATOM 1231 NE2 GLN B 18 14.639 2.498 -2.083 1.00 5.04 N flip ATOM 0 H GLN B 18 13.410 0.361 2.958 1.00 3.58 H new ATOM 0 HA GLN B 18 14.290 -0.523 0.413 1.00 3.64 H new ATOM 0 HB2 GLN B 18 14.029 1.972 1.997 1.00 3.96 H new ATOM 0 HB3 GLN B 18 15.396 2.016 0.901 1.00 3.96 H new ATOM 0 HG2 GLN B 18 12.586 1.294 0.022 1.00 4.35 H new ATOM 0 HG3 GLN B 18 13.215 2.929 -0.008 1.00 4.35 H new ATOM 0 HE21 GLN B 18 14.561 3.472 -1.791 1.00 5.04 H new ATOM 0 HE22 GLN B 18 15.124 2.262 -2.949 1.00 5.04 H new ATOM 1240 N THR B 19 16.554 -1.079 2.518 1.00 3.52 N ATOM 1241 CA THR B 19 17.912 -1.666 2.426 1.00 3.47 C ATOM 1242 C THR B 19 17.753 -2.892 1.453 1.00 3.18 C ATOM 1243 O THR B 19 18.284 -2.936 0.337 1.00 3.24 O ATOM 1244 CB THR B 19 18.530 -2.148 3.742 1.00 3.43 C ATOM 1245 OG1 THR B 19 18.440 -1.135 4.709 1.00 3.78 O ATOM 1246 CG2 THR B 19 20.006 -2.552 3.594 1.00 3.34 C ATOM 0 H THR B 19 16.008 -1.302 3.350 1.00 3.52 H new ATOM 0 HA THR B 19 18.596 -0.888 2.088 1.00 3.47 H new ATOM 0 HB THR B 19 17.968 -3.031 4.046 1.00 3.43 H new ATOM 0 HG1 THR B 19 19.266 -1.111 5.235 1.00 3.78 H new ATOM 0 HG21 THR B 19 20.391 -2.885 4.558 1.00 3.34 H new ATOM 0 HG22 THR B 19 20.091 -3.363 2.870 1.00 3.34 H new ATOM 0 HG23 THR B 19 20.585 -1.695 3.249 1.00 3.34 H new ATOM 1254 N VAL B 20 16.972 -3.871 1.938 1.00 2.93 N ATOM 1255 CA VAL B 20 16.610 -5.127 1.256 1.00 2.66 C ATOM 1256 C VAL B 20 15.541 -4.946 0.168 1.00 2.69 C ATOM 1257 O VAL B 20 15.507 -5.675 -0.801 1.00 2.62 O ATOM 1258 CB VAL B 20 16.124 -6.170 2.299 1.00 2.44 C ATOM 1259 CG1 VAL B 20 16.252 -5.578 3.685 1.00 2.57 C ATOM 1260 CG2 VAL B 20 14.699 -6.649 2.081 1.00 2.33 C ATOM 0 H VAL B 20 16.553 -3.805 2.866 1.00 2.93 H new ATOM 0 HA VAL B 20 17.511 -5.479 0.753 1.00 2.66 H new ATOM 0 HB VAL B 20 16.759 -7.048 2.180 1.00 2.44 H new ATOM 0 HG11 VAL B 20 15.913 -6.304 4.424 1.00 2.57 H new ATOM 0 HG12 VAL B 20 17.295 -5.325 3.878 1.00 2.57 H new ATOM 0 HG13 VAL B 20 15.641 -4.678 3.754 1.00 2.57 H new ATOM 0 HG21 VAL B 20 14.437 -7.375 2.851 1.00 2.33 H new ATOM 0 HG22 VAL B 20 14.017 -5.800 2.136 1.00 2.33 H new ATOM 0 HG23 VAL B 20 14.618 -7.116 1.100 1.00 2.33 H new ATOM 1270 N SER B 21 14.652 -3.985 0.360 1.00 2.83 N ATOM 1271 CA SER B 21 13.574 -3.711 -0.592 1.00 2.87 C ATOM 1272 C SER B 21 14.189 -3.346 -1.921 1.00 3.09 C ATOM 1273 O SER B 21 13.742 -3.790 -2.975 1.00 3.10 O ATOM 1274 CB SER B 21 12.634 -2.586 -0.105 1.00 3.04 C ATOM 1275 OG SER B 21 11.746 -2.161 -1.130 1.00 3.23 O ATOM 0 H SER B 21 14.652 -3.372 1.175 1.00 2.83 H new ATOM 0 HA SER B 21 12.961 -4.607 -0.689 1.00 2.87 H new ATOM 0 HB2 SER B 21 12.059 -2.938 0.752 1.00 3.04 H new ATOM 0 HB3 SER B 21 13.228 -1.738 0.236 1.00 3.04 H new ATOM 0 HG SER B 21 11.166 -1.450 -0.786 1.00 3.23 H new ATOM 1281 N ARG B 22 15.255 -2.572 -1.841 1.00 3.32 N ATOM 1282 CA ARG B 22 15.993 -2.155 -3.009 1.00 3.59 C ATOM 1283 C ARG B 22 16.635 -3.389 -3.621 1.00 3.45 C ATOM 1284 O ARG B 22 16.758 -3.512 -4.837 1.00 3.63 O ATOM 1285 CB ARG B 22 17.045 -1.134 -2.576 1.00 3.86 C ATOM 1286 CG ARG B 22 18.396 -1.295 -3.240 1.00 4.07 C ATOM 1287 CD ARG B 22 19.468 -0.561 -2.463 1.00 4.20 C ATOM 1288 NE ARG B 22 19.091 0.825 -2.169 1.00 4.64 N ATOM 1289 CZ ARG B 22 19.969 1.800 -1.948 1.00 4.85 C ATOM 1290 NH1 ARG B 22 21.269 1.550 -2.038 1.00 4.70 N ATOM 1291 NH2 ARG B 22 19.553 3.027 -1.642 1.00 5.40 N ATOM 0 H ARG B 22 15.631 -2.217 -0.962 1.00 3.32 H new ATOM 0 HA ARG B 22 15.347 -1.688 -3.753 1.00 3.59 H new ATOM 0 HB2 ARG B 22 16.669 -0.133 -2.788 1.00 3.86 H new ATOM 0 HB3 ARG B 22 17.176 -1.204 -1.496 1.00 3.86 H new ATOM 0 HG2 ARG B 22 18.649 -2.353 -3.307 1.00 4.07 H new ATOM 0 HG3 ARG B 22 18.353 -0.912 -4.260 1.00 4.07 H new ATOM 0 HD2 ARG B 22 19.662 -1.088 -1.529 1.00 4.20 H new ATOM 0 HD3 ARG B 22 20.397 -0.569 -3.033 1.00 4.20 H new ATOM 0 HE ARG B 22 18.098 1.055 -2.132 1.00 4.64 H new ATOM 0 HH11 ARG B 22 21.593 0.612 -2.276 1.00 4.70 H new ATOM 0 HH12 ARG B 22 21.945 2.295 -1.869 1.00 4.70 H new ATOM 0 HH21 ARG B 22 18.555 3.225 -1.575 1.00 5.40 H new ATOM 0 HH22 ARG B 22 20.233 3.769 -1.474 1.00 5.40 H new ATOM 1305 N VAL B 23 16.978 -4.316 -2.737 1.00 3.17 N ATOM 1306 CA VAL B 23 17.599 -5.573 -3.099 1.00 3.05 C ATOM 1307 C VAL B 23 16.618 -6.417 -3.907 1.00 3.00 C ATOM 1308 O VAL B 23 16.924 -6.880 -5.004 1.00 3.18 O ATOM 1309 CB VAL B 23 18.028 -6.329 -1.816 1.00 2.77 C ATOM 1310 CG1 VAL B 23 18.570 -7.704 -2.112 1.00 2.66 C ATOM 1311 CG2 VAL B 23 19.047 -5.521 -1.031 1.00 2.87 C ATOM 0 H VAL B 23 16.828 -4.210 -1.734 1.00 3.17 H new ATOM 0 HA VAL B 23 18.482 -5.381 -3.708 1.00 3.05 H new ATOM 0 HB VAL B 23 17.130 -6.457 -1.211 1.00 2.77 H new ATOM 0 HG11 VAL B 23 18.856 -8.191 -1.180 1.00 2.66 H new ATOM 0 HG12 VAL B 23 17.804 -8.297 -2.611 1.00 2.66 H new ATOM 0 HG13 VAL B 23 19.443 -7.619 -2.760 1.00 2.66 H new ATOM 0 HG21 VAL B 23 19.334 -6.070 -0.134 1.00 2.87 H new ATOM 0 HG22 VAL B 23 19.928 -5.348 -1.649 1.00 2.87 H new ATOM 0 HG23 VAL B 23 18.611 -4.564 -0.746 1.00 2.87 H new ATOM 1321 N VAL B 24 15.422 -6.562 -3.359 1.00 2.81 N ATOM 1322 CA VAL B 24 14.350 -7.319 -3.987 1.00 2.77 C ATOM 1323 C VAL B 24 13.853 -6.663 -5.279 1.00 3.04 C ATOM 1324 O VAL B 24 13.308 -7.338 -6.156 1.00 3.12 O ATOM 1325 CB VAL B 24 13.166 -7.483 -3.006 1.00 2.53 C ATOM 1326 CG1 VAL B 24 11.942 -8.030 -3.715 1.00 2.54 C ATOM 1327 CG2 VAL B 24 13.552 -8.384 -1.839 1.00 2.32 C ATOM 0 H VAL B 24 15.166 -6.155 -2.460 1.00 2.81 H new ATOM 0 HA VAL B 24 14.760 -8.296 -4.245 1.00 2.77 H new ATOM 0 HB VAL B 24 12.919 -6.496 -2.614 1.00 2.53 H new ATOM 0 HG11 VAL B 24 11.125 -8.135 -3.001 1.00 2.54 H new ATOM 0 HG12 VAL B 24 11.645 -7.345 -4.509 1.00 2.54 H new ATOM 0 HG13 VAL B 24 12.176 -9.004 -4.145 1.00 2.54 H new ATOM 0 HG21 VAL B 24 12.704 -8.485 -1.162 1.00 2.32 H new ATOM 0 HG22 VAL B 24 13.835 -9.367 -2.216 1.00 2.32 H new ATOM 0 HG23 VAL B 24 14.394 -7.945 -1.303 1.00 2.32 H new ATOM 1480 N ARG B 35 23.132 -8.006 0.743 1.00 2.50 N ATOM 1481 CA ARG B 35 22.324 -8.878 -0.088 1.00 2.44 C ATOM 1482 C ARG B 35 22.193 -10.256 0.549 1.00 2.25 C ATOM 1483 O ARG B 35 21.133 -10.872 0.511 1.00 2.20 O ATOM 1484 CB ARG B 35 22.967 -9.001 -1.466 1.00 2.67 C ATOM 1485 CG ARG B 35 21.976 -8.994 -2.610 1.00 2.98 C ATOM 1486 CD ARG B 35 22.686 -9.008 -3.956 1.00 3.19 C ATOM 1487 NE ARG B 35 23.534 -7.825 -4.144 1.00 3.34 N ATOM 1488 CZ ARG B 35 23.428 -6.992 -5.182 1.00 3.60 C ATOM 1489 NH1 ARG B 35 22.546 -7.232 -6.146 1.00 3.81 N ATOM 1490 NH2 ARG B 35 24.216 -5.924 -5.263 1.00 3.91 N ATOM 0 HA ARG B 35 21.327 -8.449 -0.186 1.00 2.44 H new ATOM 0 HB2 ARG B 35 23.670 -8.179 -1.602 1.00 2.67 H new ATOM 0 HB3 ARG B 35 23.545 -9.924 -1.505 1.00 2.67 H new ATOM 0 HG2 ARG B 35 21.322 -9.862 -2.532 1.00 2.98 H new ATOM 0 HG3 ARG B 35 21.342 -8.110 -2.540 1.00 2.98 H new ATOM 0 HD2 ARG B 35 23.297 -9.908 -4.034 1.00 3.19 H new ATOM 0 HD3 ARG B 35 21.946 -9.054 -4.755 1.00 3.19 H new ATOM 0 HE ARG B 35 24.246 -7.628 -3.441 1.00 3.34 H new ATOM 0 HH11 ARG B 35 21.946 -8.055 -6.095 1.00 3.81 H new ATOM 0 HH12 ARG B 35 22.469 -6.593 -6.937 1.00 3.81 H new ATOM 0 HH21 ARG B 35 24.903 -5.740 -4.532 1.00 3.91 H new ATOM 0 HH22 ARG B 35 24.134 -5.289 -6.057 1.00 3.91 H new ATOM 1504 N GLU B 36 23.274 -10.703 1.164 1.00 2.21 N ATOM 1505 CA GLU B 36 23.325 -12.008 1.806 1.00 2.13 C ATOM 1506 C GLU B 36 22.409 -12.063 3.025 1.00 2.03 C ATOM 1507 O GLU B 36 21.710 -13.049 3.248 1.00 2.06 O ATOM 1508 CB GLU B 36 24.763 -12.327 2.222 1.00 2.14 C ATOM 1509 CG GLU B 36 25.795 -11.987 1.157 1.00 2.40 C ATOM 1510 CD GLU B 36 27.221 -12.145 1.651 1.00 2.61 C ATOM 1511 OE1 GLU B 36 27.422 -12.784 2.704 1.00 2.82 O ATOM 1512 OE2 GLU B 36 28.147 -11.632 0.987 1.00 2.94 O ATOM 0 H GLU B 36 24.142 -10.172 1.233 1.00 2.21 H new ATOM 0 HA GLU B 36 22.978 -12.752 1.088 1.00 2.13 H new ATOM 0 HB2 GLU B 36 24.999 -11.778 3.133 1.00 2.14 H new ATOM 0 HB3 GLU B 36 24.836 -13.388 2.461 1.00 2.14 H new ATOM 0 HG2 GLU B 36 25.642 -12.630 0.290 1.00 2.40 H new ATOM 0 HG3 GLU B 36 25.642 -10.961 0.823 1.00 2.40 H new ATOM 1519 N LYS B 37 22.401 -10.983 3.792 1.00 2.03 N ATOM 1520 CA LYS B 37 21.596 -10.906 5.004 1.00 2.06 C ATOM 1521 C LYS B 37 20.113 -10.802 4.675 1.00 2.07 C ATOM 1522 O LYS B 37 19.289 -11.471 5.293 1.00 2.14 O ATOM 1523 CB LYS B 37 22.039 -9.723 5.866 1.00 2.19 C ATOM 1524 CG LYS B 37 23.313 -9.994 6.656 1.00 2.53 C ATOM 1525 CD LYS B 37 24.283 -8.827 6.568 1.00 2.52 C ATOM 1526 CE LYS B 37 23.703 -7.565 7.185 1.00 2.77 C ATOM 1527 NZ LYS B 37 23.893 -7.531 8.660 1.00 3.10 N ATOM 0 H LYS B 37 22.946 -10.143 3.596 1.00 2.03 H new ATOM 0 HA LYS B 37 21.750 -11.826 5.568 1.00 2.06 H new ATOM 0 HB2 LYS B 37 22.195 -8.855 5.226 1.00 2.19 H new ATOM 0 HB3 LYS B 37 21.238 -9.468 6.559 1.00 2.19 H new ATOM 0 HG2 LYS B 37 23.062 -10.182 7.700 1.00 2.53 H new ATOM 0 HG3 LYS B 37 23.793 -10.896 6.276 1.00 2.53 H new ATOM 0 HD2 LYS B 37 25.212 -9.087 7.076 1.00 2.52 H new ATOM 0 HD3 LYS B 37 24.533 -8.640 5.524 1.00 2.52 H new ATOM 0 HE2 LYS B 37 24.177 -6.691 6.738 1.00 2.77 H new ATOM 0 HE3 LYS B 37 22.639 -7.504 6.954 1.00 2.77 H new ATOM 0 HZ1 LYS B 37 23.484 -6.655 9.043 1.00 3.10 H new ATOM 0 HZ2 LYS B 37 23.419 -8.351 9.090 1.00 3.10 H new ATOM 0 HZ3 LYS B 37 24.909 -7.564 8.880 1.00 3.10 H new ATOM 1541 N VAL B 38 19.778 -9.972 3.696 1.00 2.07 N ATOM 1542 CA VAL B 38 18.386 -9.810 3.292 1.00 2.08 C ATOM 1543 C VAL B 38 17.875 -11.107 2.663 1.00 2.04 C ATOM 1544 O VAL B 38 16.775 -11.563 2.969 1.00 2.07 O ATOM 1545 CB VAL B 38 18.223 -8.625 2.329 1.00 2.17 C ATOM 1546 CG1 VAL B 38 19.012 -7.428 2.835 1.00 2.33 C ATOM 1547 CG2 VAL B 38 18.646 -8.985 0.927 1.00 2.21 C ATOM 0 H VAL B 38 20.443 -9.405 3.171 1.00 2.07 H new ATOM 0 HA VAL B 38 17.788 -9.592 4.177 1.00 2.08 H new ATOM 0 HB VAL B 38 17.165 -8.364 2.294 1.00 2.17 H new ATOM 0 HG11 VAL B 38 18.890 -6.593 2.145 1.00 2.33 H new ATOM 0 HG12 VAL B 38 18.645 -7.141 3.820 1.00 2.33 H new ATOM 0 HG13 VAL B 38 20.068 -7.691 2.903 1.00 2.33 H new ATOM 0 HG21 VAL B 38 18.516 -8.121 0.275 1.00 2.21 H new ATOM 0 HG22 VAL B 38 19.694 -9.284 0.929 1.00 2.21 H new ATOM 0 HG23 VAL B 38 18.034 -9.810 0.563 1.00 2.21 H new ATOM 1557 N GLU B 39 18.699 -11.701 1.797 1.00 2.06 N ATOM 1558 CA GLU B 39 18.360 -12.960 1.147 1.00 2.17 C ATOM 1559 C GLU B 39 18.194 -14.040 2.200 1.00 2.25 C ATOM 1560 O GLU B 39 17.324 -14.897 2.080 1.00 2.39 O ATOM 1561 CB GLU B 39 19.417 -13.376 0.115 1.00 2.31 C ATOM 1562 CG GLU B 39 19.078 -12.949 -1.309 1.00 2.51 C ATOM 1563 CD GLU B 39 19.854 -13.723 -2.363 1.00 2.75 C ATOM 1564 OE1 GLU B 39 19.641 -14.949 -2.493 1.00 2.96 O ATOM 1565 OE2 GLU B 39 20.693 -13.109 -3.062 1.00 3.00 O ATOM 0 H GLU B 39 19.609 -11.325 1.532 1.00 2.06 H new ATOM 0 HA GLU B 39 17.423 -12.823 0.607 1.00 2.17 H new ATOM 0 HB2 GLU B 39 20.378 -12.944 0.396 1.00 2.31 H new ATOM 0 HB3 GLU B 39 19.534 -14.459 0.143 1.00 2.31 H new ATOM 0 HG2 GLU B 39 18.010 -13.086 -1.479 1.00 2.51 H new ATOM 0 HG3 GLU B 39 19.285 -11.885 -1.422 1.00 2.51 H new ATOM 1572 N ALA B 40 19.035 -14.000 3.233 1.00 2.22 N ATOM 1573 CA ALA B 40 18.918 -14.960 4.319 1.00 2.38 C ATOM 1574 C ALA B 40 17.596 -14.745 5.021 1.00 2.45 C ATOM 1575 O ALA B 40 16.806 -15.670 5.171 1.00 2.65 O ATOM 1576 CB ALA B 40 20.043 -14.813 5.326 1.00 2.37 C ATOM 0 H ALA B 40 19.791 -13.323 3.337 1.00 2.22 H new ATOM 0 HA ALA B 40 18.976 -15.962 3.894 1.00 2.38 H new ATOM 0 HB1 ALA B 40 19.918 -15.548 6.121 1.00 2.37 H new ATOM 0 HB2 ALA B 40 21.000 -14.974 4.829 1.00 2.37 H new ATOM 0 HB3 ALA B 40 20.021 -13.810 5.753 1.00 2.37 H new ATOM 1582 N ALA B 41 17.361 -13.504 5.431 1.00 2.34 N ATOM 1583 CA ALA B 41 16.142 -13.145 6.123 1.00 2.45 C ATOM 1584 C ALA B 41 14.887 -13.586 5.382 1.00 2.47 C ATOM 1585 O ALA B 41 14.022 -14.244 5.959 1.00 2.68 O ATOM 1586 CB ALA B 41 16.113 -11.654 6.335 1.00 2.39 C ATOM 0 H ALA B 41 18.008 -12.728 5.292 1.00 2.34 H new ATOM 0 HA ALA B 41 16.143 -13.669 7.079 1.00 2.45 H new ATOM 0 HB1 ALA B 41 15.196 -11.378 6.856 1.00 2.39 H new ATOM 0 HB2 ALA B 41 16.974 -11.355 6.932 1.00 2.39 H new ATOM 0 HB3 ALA B 41 16.148 -11.149 5.370 1.00 2.39 H new ATOM 1592 N MET B 42 14.792 -13.243 4.105 1.00 2.31 N ATOM 1593 CA MET B 42 13.627 -13.612 3.314 1.00 2.35 C ATOM 1594 C MET B 42 13.537 -15.124 3.169 1.00 2.59 C ATOM 1595 O MET B 42 12.451 -15.677 3.110 1.00 2.74 O ATOM 1596 CB MET B 42 13.613 -12.932 1.940 1.00 2.21 C ATOM 1597 CG MET B 42 14.837 -13.201 1.101 1.00 2.23 C ATOM 1598 SD MET B 42 14.932 -12.115 -0.329 1.00 2.21 S ATOM 1599 CE MET B 42 14.921 -10.538 0.511 1.00 2.06 C ATOM 0 H MET B 42 15.502 -12.714 3.598 1.00 2.31 H new ATOM 0 HA MET B 42 12.748 -13.256 3.852 1.00 2.35 H new ATOM 0 HB2 MET B 42 12.731 -13.265 1.392 1.00 2.21 H new ATOM 0 HB3 MET B 42 13.513 -11.856 2.081 1.00 2.21 H new ATOM 0 HG2 MET B 42 15.730 -13.073 1.713 1.00 2.23 H new ATOM 0 HG3 MET B 42 14.826 -14.239 0.767 1.00 2.23 H new ATOM 0 HE1 MET B 42 15.495 -9.814 -0.067 1.00 2.06 H new ATOM 0 HE2 MET B 42 13.894 -10.188 0.614 1.00 2.06 H new ATOM 0 HE3 MET B 42 15.367 -10.649 1.499 1.00 2.06 H new ATOM 1609 N ALA B 43 14.687 -15.791 3.136 1.00 2.65 N ATOM 1610 CA ALA B 43 14.719 -17.240 2.957 1.00 2.94 C ATOM 1611 C ALA B 43 14.191 -17.954 4.190 1.00 3.17 C ATOM 1612 O ALA B 43 13.437 -18.921 4.086 1.00 3.43 O ATOM 1613 CB ALA B 43 16.128 -17.715 2.636 1.00 2.97 C ATOM 0 H ALA B 43 15.604 -15.355 3.230 1.00 2.65 H new ATOM 0 HA ALA B 43 14.071 -17.485 2.115 1.00 2.94 H new ATOM 0 HB1 ALA B 43 16.127 -18.797 2.507 1.00 2.97 H new ATOM 0 HB2 ALA B 43 16.471 -17.241 1.717 1.00 2.97 H new ATOM 0 HB3 ALA B 43 16.797 -17.448 3.454 1.00 2.97 H new ATOM 1619 N GLU B 44 14.588 -17.466 5.356 1.00 3.13 N ATOM 1620 CA GLU B 44 14.170 -18.060 6.617 1.00 3.41 C ATOM 1621 C GLU B 44 12.695 -17.824 6.861 1.00 3.51 C ATOM 1622 O GLU B 44 11.960 -18.725 7.263 1.00 3.81 O ATOM 1623 CB GLU B 44 14.962 -17.443 7.754 1.00 3.38 C ATOM 1624 CG GLU B 44 16.453 -17.475 7.527 1.00 3.23 C ATOM 1625 CD GLU B 44 17.092 -18.746 8.052 1.00 3.42 C ATOM 1626 OE1 GLU B 44 16.819 -19.836 7.505 1.00 3.57 O ATOM 1627 OE2 GLU B 44 17.861 -18.659 9.030 1.00 3.67 O ATOM 0 H GLU B 44 15.201 -16.657 5.455 1.00 3.13 H new ATOM 0 HA GLU B 44 14.353 -19.133 6.568 1.00 3.41 H new ATOM 0 HB2 GLU B 44 14.644 -16.409 7.890 1.00 3.38 H new ATOM 0 HB3 GLU B 44 14.730 -17.972 8.678 1.00 3.38 H new ATOM 0 HG2 GLU B 44 16.657 -17.383 6.460 1.00 3.23 H new ATOM 0 HG3 GLU B 44 16.910 -16.614 8.014 1.00 3.23 H new ATOM 1634 N LEU B 45 12.272 -16.599 6.618 1.00 3.28 N ATOM 1635 CA LEU B 45 10.877 -16.231 6.804 1.00 3.36 C ATOM 1636 C LEU B 45 10.040 -16.660 5.600 1.00 3.35 C ATOM 1637 O LEU B 45 8.837 -16.393 5.550 1.00 3.40 O ATOM 1638 CB LEU B 45 10.742 -14.718 7.018 1.00 3.17 C ATOM 1639 CG LEU B 45 11.806 -14.070 7.912 1.00 3.15 C ATOM 1640 CD1 LEU B 45 11.409 -12.643 8.255 1.00 3.11 C ATOM 1641 CD2 LEU B 45 12.035 -14.890 9.175 1.00 3.47 C ATOM 0 H LEU B 45 12.871 -15.841 6.292 1.00 3.28 H new ATOM 0 HA LEU B 45 10.508 -16.748 7.690 1.00 3.36 H new ATOM 0 HB2 LEU B 45 10.767 -14.229 6.044 1.00 3.17 H new ATOM 0 HB3 LEU B 45 9.761 -14.518 7.450 1.00 3.17 H new ATOM 0 HG LEU B 45 12.746 -14.044 7.361 1.00 3.15 H new ATOM 0 HD11 LEU B 45 12.173 -12.195 8.890 1.00 3.11 H new ATOM 0 HD12 LEU B 45 11.313 -12.062 7.338 1.00 3.11 H new ATOM 0 HD13 LEU B 45 10.456 -12.648 8.783 1.00 3.11 H new ATOM 0 HD21 LEU B 45 12.794 -14.407 9.790 1.00 3.47 H new ATOM 0 HD22 LEU B 45 11.104 -14.960 9.737 1.00 3.47 H new ATOM 0 HD23 LEU B 45 12.371 -15.891 8.903 1.00 3.47 H new