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 Set 1.1: B 18 GLN : amide:sc= -0.242 K(o=-1.6,f=-2.7) USER MOD Set 1.2: B 21 SER OG : rot 180:sc= -1.35 USER MOD Set 2.1: A 18 GLN : amide:sc= -0.623 K(o=-0.73,f=-8.9!) USER MOD Set 2.2: A 19 THR OG1 : rot 180:sc= -0.104 USER MOD Single : A 5 THR OG1 : rot -24:sc= 1.14 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 30: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 21 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 34:sc= 0.204 USER MOD Single : A 37 LYS NZ :NH3+ 137:sc= 1.28 (180deg=1.06) USER MOD Single : A 42 MET CE :methyl 148:sc= -2.48 (180deg=-5.67!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : B 5 THR OG1 : rot 15:sc= 1.84 USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 12 TYR OH : rot 150:sc= 0 USER MOD Single : B 16 SER OG : rot 180:sc= 0 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 19 THR OG1 : rot -138:sc= -1.5 USER MOD Single : B 37 LYS NZ :NH3+ 152:sc= 0.927 (180deg=0.477) USER MOD Single : B 42 MET CE :methyl 148:sc= -2 (180deg=-4.82!) USER MOD ----------------------------------------------------------------- ATOM 72 N THR A 5 -7.826 1.563 -11.088 1.00 3.14 N ATOM 73 CA THR A 5 -7.711 1.618 -9.651 1.00 3.01 C ATOM 74 C THR A 5 -9.073 1.281 -9.115 1.00 2.85 C ATOM 75 O THR A 5 -10.048 1.299 -9.867 1.00 2.89 O ATOM 76 CB THR A 5 -7.270 3.001 -9.129 1.00 3.29 C ATOM 77 OG1 THR A 5 -8.154 4.027 -9.601 1.00 3.55 O ATOM 78 CG2 THR A 5 -5.843 3.309 -9.550 1.00 3.52 C ATOM 0 HA THR A 5 -6.941 0.921 -9.320 1.00 3.01 H new ATOM 0 HB THR A 5 -7.313 2.976 -8.040 1.00 3.29 H new ATOM 0 HG1 THR A 5 -8.594 3.727 -10.423 1.00 3.55 H new ATOM 0 HG21 THR A 5 -5.555 4.289 -9.170 1.00 3.52 H new ATOM 0 HG22 THR A 5 -5.172 2.551 -9.144 1.00 3.52 H new ATOM 0 HG23 THR A 5 -5.776 3.308 -10.638 1.00 3.52 H new ATOM 86 N LEU A 6 -9.172 0.947 -7.852 1.00 2.72 N ATOM 87 CA LEU A 6 -10.474 0.618 -7.307 1.00 2.62 C ATOM 88 C LEU A 6 -11.440 1.796 -7.456 1.00 2.85 C ATOM 89 O LEU A 6 -12.655 1.622 -7.478 1.00 2.79 O ATOM 90 CB LEU A 6 -10.358 0.159 -5.872 1.00 2.55 C ATOM 91 CG LEU A 6 -10.707 -1.299 -5.650 1.00 2.31 C ATOM 92 CD1 LEU A 6 -10.817 -1.601 -4.167 1.00 2.37 C ATOM 93 CD2 LEU A 6 -11.998 -1.652 -6.377 1.00 2.25 C ATOM 0 H LEU A 6 -8.394 0.895 -7.195 1.00 2.72 H new ATOM 0 HA LEU A 6 -10.887 -0.213 -7.878 1.00 2.62 H new ATOM 0 HB2 LEU A 6 -9.338 0.332 -5.530 1.00 2.55 H new ATOM 0 HB3 LEU A 6 -11.011 0.774 -5.253 1.00 2.55 H new ATOM 0 HG LEU A 6 -9.907 -1.915 -6.060 1.00 2.31 H new ATOM 0 HD11 LEU A 6 -11.068 -2.652 -4.027 1.00 2.37 H new ATOM 0 HD12 LEU A 6 -9.865 -1.388 -3.681 1.00 2.37 H new ATOM 0 HD13 LEU A 6 -11.597 -0.980 -3.726 1.00 2.37 H new ATOM 0 HD21 LEU A 6 -12.235 -2.702 -6.208 1.00 2.25 H new ATOM 0 HD22 LEU A 6 -12.810 -1.031 -5.999 1.00 2.25 H new ATOM 0 HD23 LEU A 6 -11.874 -1.476 -7.445 1.00 2.25 H new ATOM 105 N TYR A 7 -10.868 2.988 -7.577 1.00 3.13 N ATOM 106 CA TYR A 7 -11.640 4.220 -7.760 1.00 3.41 C ATOM 107 C TYR A 7 -12.379 4.198 -9.099 1.00 3.42 C ATOM 108 O TYR A 7 -13.516 4.653 -9.213 1.00 3.50 O ATOM 109 CB TYR A 7 -10.724 5.446 -7.734 1.00 3.74 C ATOM 110 CG TYR A 7 -10.200 5.824 -6.371 1.00 3.86 C ATOM 111 CD1 TYR A 7 -11.046 6.312 -5.382 1.00 3.98 C ATOM 112 CD2 TYR A 7 -8.848 5.710 -6.082 1.00 3.89 C ATOM 113 CE1 TYR A 7 -10.554 6.673 -4.142 1.00 4.16 C ATOM 114 CE2 TYR A 7 -8.349 6.071 -4.849 1.00 4.04 C ATOM 115 CZ TYR A 7 -9.205 6.553 -3.881 1.00 4.20 C ATOM 116 OH TYR A 7 -8.712 6.912 -2.650 1.00 4.39 O ATOM 0 H TYR A 7 -9.859 3.132 -7.552 1.00 3.13 H new ATOM 0 HA TYR A 7 -12.357 4.280 -6.941 1.00 3.41 H new ATOM 0 HB2 TYR A 7 -9.876 5.261 -8.394 1.00 3.74 H new ATOM 0 HB3 TYR A 7 -11.268 6.296 -8.145 1.00 3.74 H new ATOM 0 HD1 TYR A 7 -12.102 6.410 -5.585 1.00 3.98 H new ATOM 0 HD2 TYR A 7 -8.174 5.332 -6.837 1.00 3.89 H new ATOM 0 HE1 TYR A 7 -11.223 7.047 -3.381 1.00 4.16 H new ATOM 0 HE2 TYR A 7 -7.293 5.977 -4.642 1.00 4.04 H new ATOM 0 HH TYR A 7 -7.743 6.765 -2.630 1.00 4.39 H new ATOM 126 N ASP A 8 -11.704 3.644 -10.095 1.00 3.37 N ATOM 127 CA ASP A 8 -12.208 3.556 -11.462 1.00 3.45 C ATOM 128 C ASP A 8 -13.420 2.658 -11.512 1.00 3.21 C ATOM 129 O ASP A 8 -14.437 2.993 -12.120 1.00 3.31 O ATOM 130 CB ASP A 8 -11.111 3.016 -12.388 1.00 3.49 C ATOM 131 CG ASP A 8 -10.004 4.018 -12.645 1.00 3.79 C ATOM 132 OD1 ASP A 8 -10.240 4.965 -13.424 1.00 4.13 O ATOM 133 OD2 ASP A 8 -8.909 3.872 -12.064 1.00 3.72 O ATOM 0 H ASP A 8 -10.777 3.236 -9.977 1.00 3.37 H new ATOM 0 HA ASP A 8 -12.497 4.552 -11.798 1.00 3.45 H new ATOM 0 HB2 ASP A 8 -10.683 2.116 -11.948 1.00 3.49 H new ATOM 0 HB3 ASP A 8 -11.557 2.725 -13.339 1.00 3.49 H new ATOM 138 N VAL A 9 -13.311 1.520 -10.847 1.00 2.91 N ATOM 139 CA VAL A 9 -14.389 0.565 -10.804 1.00 2.70 C ATOM 140 C VAL A 9 -15.535 1.151 -10.012 1.00 2.72 C ATOM 141 O VAL A 9 -16.694 1.024 -10.375 1.00 2.70 O ATOM 142 CB VAL A 9 -13.922 -0.744 -10.158 1.00 2.43 C ATOM 143 CG1 VAL A 9 -15.074 -1.706 -9.998 1.00 2.28 C ATOM 144 CG2 VAL A 9 -12.814 -1.379 -10.978 1.00 2.45 C ATOM 0 H VAL A 9 -12.478 1.240 -10.329 1.00 2.91 H new ATOM 0 HA VAL A 9 -14.716 0.347 -11.821 1.00 2.70 H new ATOM 0 HB VAL A 9 -13.531 -0.511 -9.168 1.00 2.43 H new ATOM 0 HG11 VAL A 9 -14.717 -2.627 -9.537 1.00 2.28 H new ATOM 0 HG12 VAL A 9 -15.839 -1.256 -9.365 1.00 2.28 H new ATOM 0 HG13 VAL A 9 -15.499 -1.930 -10.976 1.00 2.28 H new ATOM 0 HG21 VAL A 9 -12.496 -2.307 -10.503 1.00 2.45 H new ATOM 0 HG22 VAL A 9 -13.181 -1.592 -11.982 1.00 2.45 H new ATOM 0 HG23 VAL A 9 -11.968 -0.694 -11.039 1.00 2.45 H new ATOM 154 N ALA A 10 -15.170 1.813 -8.933 1.00 2.80 N ATOM 155 CA ALA A 10 -16.130 2.452 -8.044 1.00 2.91 C ATOM 156 C ALA A 10 -16.984 3.465 -8.794 1.00 3.14 C ATOM 157 O ALA A 10 -18.214 3.449 -8.708 1.00 3.12 O ATOM 158 CB ALA A 10 -15.369 3.118 -6.911 1.00 3.09 C ATOM 0 H ALA A 10 -14.198 1.926 -8.644 1.00 2.80 H new ATOM 0 HA ALA A 10 -16.808 1.700 -7.640 1.00 2.91 H new ATOM 0 HB1 ALA A 10 -16.073 3.602 -6.235 1.00 3.09 H new ATOM 0 HB2 ALA A 10 -14.799 2.367 -6.364 1.00 3.09 H new ATOM 0 HB3 ALA A 10 -14.687 3.864 -7.320 1.00 3.09 H new ATOM 164 N GLU A 11 -16.328 4.301 -9.572 1.00 3.37 N ATOM 165 CA GLU A 11 -17.004 5.333 -10.340 1.00 3.64 C ATOM 166 C GLU A 11 -17.886 4.693 -11.397 1.00 3.52 C ATOM 167 O GLU A 11 -19.068 5.017 -11.529 1.00 3.57 O ATOM 168 CB GLU A 11 -15.974 6.259 -10.992 1.00 3.95 C ATOM 169 CG GLU A 11 -16.325 7.733 -10.905 1.00 4.31 C ATOM 170 CD GLU A 11 -17.340 8.159 -11.947 1.00 4.89 C ATOM 171 OE1 GLU A 11 -16.953 8.353 -13.117 1.00 5.24 O ATOM 172 OE2 GLU A 11 -18.533 8.301 -11.600 1.00 5.23 O ATOM 0 H GLU A 11 -15.315 4.287 -9.691 1.00 3.37 H new ATOM 0 HA GLU A 11 -17.630 5.925 -9.673 1.00 3.64 H new ATOM 0 HB2 GLU A 11 -15.005 6.098 -10.519 1.00 3.95 H new ATOM 0 HB3 GLU A 11 -15.866 5.983 -12.041 1.00 3.95 H new ATOM 0 HG2 GLU A 11 -16.718 7.950 -9.912 1.00 4.31 H new ATOM 0 HG3 GLU A 11 -15.418 8.325 -11.025 1.00 4.31 H new ATOM 179 N TYR A 12 -17.291 3.779 -12.142 1.00 3.40 N ATOM 180 CA TYR A 12 -17.983 3.065 -13.198 1.00 3.35 C ATOM 181 C TYR A 12 -19.147 2.238 -12.651 1.00 3.08 C ATOM 182 O TYR A 12 -20.129 1.994 -13.357 1.00 3.11 O ATOM 183 CB TYR A 12 -16.996 2.155 -13.918 1.00 3.31 C ATOM 184 CG TYR A 12 -17.574 1.464 -15.122 1.00 3.39 C ATOM 185 CD1 TYR A 12 -18.020 2.179 -16.223 1.00 3.70 C ATOM 186 CD2 TYR A 12 -17.666 0.087 -15.150 1.00 3.19 C ATOM 187 CE1 TYR A 12 -18.546 1.529 -17.323 1.00 3.82 C ATOM 188 CE2 TYR A 12 -18.185 -0.571 -16.238 1.00 3.34 C ATOM 189 CZ TYR A 12 -18.627 0.154 -17.327 1.00 3.64 C ATOM 190 OH TYR A 12 -19.150 -0.495 -18.423 1.00 3.82 O ATOM 0 H TYR A 12 -16.313 3.511 -12.031 1.00 3.40 H new ATOM 0 HA TYR A 12 -18.395 3.797 -13.893 1.00 3.35 H new ATOM 0 HB2 TYR A 12 -16.133 2.744 -14.228 1.00 3.31 H new ATOM 0 HB3 TYR A 12 -16.633 1.402 -13.218 1.00 3.31 H new ATOM 0 HD1 TYR A 12 -17.955 3.257 -16.221 1.00 3.70 H new ATOM 0 HD2 TYR A 12 -17.323 -0.484 -14.300 1.00 3.19 H new ATOM 0 HE1 TYR A 12 -18.892 2.096 -18.175 1.00 3.82 H new ATOM 0 HE2 TYR A 12 -18.247 -1.649 -16.242 1.00 3.34 H new ATOM 0 HH TYR A 12 -18.973 0.031 -19.230 1.00 3.82 H new ATOM 200 N ALA A 13 -19.044 1.808 -11.398 1.00 2.87 N ATOM 201 CA ALA A 13 -20.099 1.008 -10.793 1.00 2.66 C ATOM 202 C ALA A 13 -21.186 1.928 -10.273 1.00 2.78 C ATOM 203 O ALA A 13 -22.355 1.553 -10.174 1.00 2.70 O ATOM 204 CB ALA A 13 -19.549 0.186 -9.654 1.00 2.47 C ATOM 0 H ALA A 13 -18.249 1.998 -10.788 1.00 2.87 H new ATOM 0 HA ALA A 13 -20.509 0.334 -11.545 1.00 2.66 H new ATOM 0 HB1 ALA A 13 -20.351 -0.406 -9.213 1.00 2.47 H new ATOM 0 HB2 ALA A 13 -18.770 -0.479 -10.028 1.00 2.47 H new ATOM 0 HB3 ALA A 13 -19.128 0.848 -8.897 1.00 2.47 H new ATOM 210 N GLY A 14 -20.772 3.140 -9.941 1.00 3.02 N ATOM 211 CA GLY A 14 -21.680 4.142 -9.447 1.00 3.22 C ATOM 212 C GLY A 14 -21.809 4.066 -7.954 1.00 3.21 C ATOM 213 O GLY A 14 -22.869 4.331 -7.384 1.00 3.28 O ATOM 0 H GLY A 14 -19.802 3.448 -10.008 1.00 3.02 H new ATOM 0 HA2 GLY A 14 -21.325 5.132 -9.734 1.00 3.22 H new ATOM 0 HA3 GLY A 14 -22.659 4.008 -9.907 1.00 3.22 H new ATOM 217 N VAL A 15 -20.710 3.695 -7.331 1.00 3.16 N ATOM 218 CA VAL A 15 -20.644 3.526 -5.893 1.00 3.22 C ATOM 219 C VAL A 15 -19.341 4.076 -5.355 1.00 3.39 C ATOM 220 O VAL A 15 -18.324 4.038 -6.041 1.00 3.33 O ATOM 221 CB VAL A 15 -20.761 2.050 -5.516 1.00 2.96 C ATOM 222 CG1 VAL A 15 -22.180 1.567 -5.688 1.00 2.89 C ATOM 223 CG2 VAL A 15 -19.829 1.244 -6.380 1.00 2.72 C ATOM 0 H VAL A 15 -19.831 3.501 -7.811 1.00 3.16 H new ATOM 0 HA VAL A 15 -21.477 4.074 -5.453 1.00 3.22 H new ATOM 0 HB VAL A 15 -20.487 1.926 -4.468 1.00 2.96 H new ATOM 0 HG11 VAL A 15 -22.242 0.514 -5.414 1.00 2.89 H new ATOM 0 HG12 VAL A 15 -22.842 2.148 -5.046 1.00 2.89 H new ATOM 0 HG13 VAL A 15 -22.483 1.690 -6.728 1.00 2.89 H new ATOM 0 HG21 VAL A 15 -19.908 0.190 -6.115 1.00 2.72 H new ATOM 0 HG22 VAL A 15 -20.098 1.376 -7.428 1.00 2.72 H new ATOM 0 HG23 VAL A 15 -18.804 1.581 -6.223 1.00 2.72 H new ATOM 233 N SER A 16 -19.371 4.629 -4.160 1.00 3.63 N ATOM 234 CA SER A 16 -18.161 5.174 -3.575 1.00 3.82 C ATOM 235 C SER A 16 -17.082 4.110 -3.485 1.00 3.58 C ATOM 236 O SER A 16 -17.352 2.910 -3.410 1.00 3.34 O ATOM 237 CB SER A 16 -18.417 5.799 -2.215 1.00 4.13 C ATOM 238 OG SER A 16 -19.210 6.966 -2.336 1.00 4.34 O ATOM 0 H SER A 16 -20.206 4.713 -3.581 1.00 3.63 H new ATOM 0 HA SER A 16 -17.812 5.969 -4.234 1.00 3.82 H new ATOM 0 HB2 SER A 16 -18.919 5.079 -1.568 1.00 4.13 H new ATOM 0 HB3 SER A 16 -17.468 6.047 -1.740 1.00 4.13 H new ATOM 0 HG SER A 16 -19.364 7.351 -1.448 1.00 4.34 H new ATOM 244 N TYR A 17 -15.867 4.583 -3.480 1.00 3.68 N ATOM 245 CA TYR A 17 -14.684 3.747 -3.424 1.00 3.49 C ATOM 246 C TYR A 17 -14.706 2.768 -2.261 1.00 3.42 C ATOM 247 O TYR A 17 -14.526 1.566 -2.445 1.00 3.16 O ATOM 248 CB TYR A 17 -13.494 4.663 -3.275 1.00 3.71 C ATOM 249 CG TYR A 17 -12.209 3.923 -3.145 1.00 3.56 C ATOM 250 CD1 TYR A 17 -11.665 3.307 -4.244 1.00 3.31 C ATOM 251 CD2 TYR A 17 -11.539 3.847 -1.933 1.00 3.69 C ATOM 252 CE1 TYR A 17 -10.488 2.634 -4.161 1.00 3.18 C ATOM 253 CE2 TYR A 17 -10.348 3.164 -1.837 1.00 3.55 C ATOM 254 CZ TYR A 17 -9.823 2.560 -2.958 1.00 3.28 C ATOM 255 OH TYR A 17 -8.637 1.883 -2.881 1.00 3.16 O ATOM 0 H TYR A 17 -15.659 5.581 -3.515 1.00 3.68 H new ATOM 0 HA TYR A 17 -14.638 3.151 -4.335 1.00 3.49 H new ATOM 0 HB2 TYR A 17 -13.441 5.325 -4.139 1.00 3.71 H new ATOM 0 HB3 TYR A 17 -13.635 5.294 -2.398 1.00 3.71 H new ATOM 0 HD1 TYR A 17 -12.182 3.358 -5.191 1.00 3.31 H new ATOM 0 HD2 TYR A 17 -11.954 4.327 -1.059 1.00 3.69 H new ATOM 0 HE1 TYR A 17 -10.075 2.158 -5.038 1.00 3.18 H new ATOM 0 HE2 TYR A 17 -9.830 3.102 -0.891 1.00 3.55 H new ATOM 0 HH TYR A 17 -8.295 1.925 -1.963 1.00 3.16 H new ATOM 265 N GLN A 18 -14.955 3.290 -1.073 1.00 3.70 N ATOM 266 CA GLN A 18 -14.974 2.470 0.137 1.00 3.76 C ATOM 267 C GLN A 18 -16.102 1.440 0.092 1.00 3.60 C ATOM 268 O GLN A 18 -16.066 0.436 0.809 1.00 3.59 O ATOM 269 CB GLN A 18 -15.055 3.332 1.408 1.00 4.16 C ATOM 270 CG GLN A 18 -15.266 4.823 1.166 1.00 4.57 C ATOM 271 CD GLN A 18 -16.689 5.168 0.774 1.00 5.01 C ATOM 272 OE1 GLN A 18 -17.418 4.339 0.236 1.00 5.50 O ATOM 273 NE2 GLN A 18 -17.089 6.400 1.029 1.00 5.22 N ATOM 0 H GLN A 18 -15.148 4.279 -0.915 1.00 3.70 H new ATOM 0 HA GLN A 18 -14.030 1.927 0.174 1.00 3.76 H new ATOM 0 HB2 GLN A 18 -15.871 2.961 2.028 1.00 4.16 H new ATOM 0 HB3 GLN A 18 -14.135 3.199 1.978 1.00 4.16 H new ATOM 0 HG2 GLN A 18 -15.001 5.372 2.070 1.00 4.57 H new ATOM 0 HG3 GLN A 18 -14.588 5.157 0.380 1.00 4.57 H new ATOM 0 HE21 GLN A 18 -16.454 7.060 1.478 1.00 5.22 H new ATOM 0 HE22 GLN A 18 -18.033 6.692 0.778 1.00 5.22 H new ATOM 282 N THR A 19 -17.097 1.687 -0.754 1.00 3.52 N ATOM 283 CA THR A 19 -18.201 0.762 -0.919 1.00 3.39 C ATOM 284 C THR A 19 -17.711 -0.517 -1.594 1.00 3.07 C ATOM 285 O THR A 19 -17.731 -1.594 -0.994 1.00 3.08 O ATOM 286 CB THR A 19 -19.323 1.391 -1.774 1.00 3.36 C ATOM 287 OG1 THR A 19 -19.593 2.721 -1.317 1.00 3.65 O ATOM 288 CG2 THR A 19 -20.597 0.571 -1.718 1.00 3.31 C ATOM 0 H THR A 19 -17.157 2.523 -1.335 1.00 3.52 H new ATOM 0 HA THR A 19 -18.600 0.529 0.068 1.00 3.39 H new ATOM 0 HB THR A 19 -18.979 1.413 -2.808 1.00 3.36 H new ATOM 0 HG1 THR A 19 -20.304 3.117 -1.863 1.00 3.65 H new ATOM 0 HG21 THR A 19 -21.363 1.046 -2.332 1.00 3.31 H new ATOM 0 HG22 THR A 19 -20.401 -0.433 -2.095 1.00 3.31 H new ATOM 0 HG23 THR A 19 -20.945 0.510 -0.687 1.00 3.31 H new ATOM 296 N VAL A 20 -17.221 -0.381 -2.823 1.00 2.85 N ATOM 297 CA VAL A 20 -16.737 -1.517 -3.592 1.00 2.58 C ATOM 298 C VAL A 20 -15.446 -2.093 -3.017 1.00 2.57 C ATOM 299 O VAL A 20 -15.179 -3.286 -3.150 1.00 2.46 O ATOM 300 CB VAL A 20 -16.602 -1.176 -5.099 1.00 2.42 C ATOM 301 CG1 VAL A 20 -16.988 0.262 -5.370 1.00 2.61 C ATOM 302 CG2 VAL A 20 -15.219 -1.431 -5.659 1.00 2.31 C ATOM 0 H VAL A 20 -17.150 0.513 -3.308 1.00 2.85 H new ATOM 0 HA VAL A 20 -17.491 -2.300 -3.509 1.00 2.58 H new ATOM 0 HB VAL A 20 -17.290 -1.852 -5.607 1.00 2.42 H new ATOM 0 HG11 VAL A 20 -16.884 0.472 -6.434 1.00 2.61 H new ATOM 0 HG12 VAL A 20 -18.023 0.424 -5.068 1.00 2.61 H new ATOM 0 HG13 VAL A 20 -16.336 0.927 -4.803 1.00 2.61 H new ATOM 0 HG21 VAL A 20 -15.201 -1.170 -6.717 1.00 2.31 H new ATOM 0 HG22 VAL A 20 -14.491 -0.822 -5.122 1.00 2.31 H new ATOM 0 HG23 VAL A 20 -14.967 -2.485 -5.541 1.00 2.31 H new ATOM 312 N SER A 21 -14.649 -1.250 -2.383 1.00 2.73 N ATOM 313 CA SER A 21 -13.410 -1.700 -1.759 1.00 2.74 C ATOM 314 C SER A 21 -13.718 -2.790 -0.729 1.00 2.85 C ATOM 315 O SER A 21 -13.060 -3.833 -0.690 1.00 2.78 O ATOM 316 CB SER A 21 -12.687 -0.520 -1.096 1.00 2.97 C ATOM 317 OG SER A 21 -11.463 -0.921 -0.506 1.00 3.19 O ATOM 0 H SER A 21 -14.834 -0.252 -2.285 1.00 2.73 H new ATOM 0 HA SER A 21 -12.754 -2.114 -2.525 1.00 2.74 H new ATOM 0 HB2 SER A 21 -12.496 0.254 -1.839 1.00 2.97 H new ATOM 0 HB3 SER A 21 -13.331 -0.080 -0.335 1.00 2.97 H new ATOM 0 HG SER A 21 -11.028 -0.145 -0.095 1.00 3.19 H new ATOM 323 N ARG A 22 -14.756 -2.555 0.072 1.00 3.06 N ATOM 324 CA ARG A 22 -15.176 -3.501 1.088 1.00 3.25 C ATOM 325 C ARG A 22 -15.795 -4.717 0.410 1.00 3.12 C ATOM 326 O ARG A 22 -15.767 -5.830 0.933 1.00 3.25 O ATOM 327 CB ARG A 22 -16.171 -2.820 2.045 1.00 3.54 C ATOM 328 CG ARG A 22 -17.455 -3.602 2.292 1.00 3.73 C ATOM 329 CD ARG A 22 -18.691 -2.781 1.951 1.00 3.83 C ATOM 330 NE ARG A 22 -18.643 -1.438 2.534 1.00 3.92 N ATOM 331 CZ ARG A 22 -19.703 -0.784 3.016 1.00 4.17 C ATOM 332 NH1 ARG A 22 -20.908 -1.343 3.011 1.00 4.31 N ATOM 333 NH2 ARG A 22 -19.556 0.435 3.514 1.00 4.44 N ATOM 0 H ARG A 22 -15.322 -1.708 0.031 1.00 3.06 H new ATOM 0 HA ARG A 22 -14.320 -3.834 1.675 1.00 3.25 H new ATOM 0 HB2 ARG A 22 -15.676 -2.650 3.001 1.00 3.54 H new ATOM 0 HB3 ARG A 22 -16.430 -1.841 1.642 1.00 3.54 H new ATOM 0 HG2 ARG A 22 -17.447 -4.513 1.693 1.00 3.73 H new ATOM 0 HG3 ARG A 22 -17.499 -3.908 3.337 1.00 3.73 H new ATOM 0 HD2 ARG A 22 -18.785 -2.702 0.868 1.00 3.83 H new ATOM 0 HD3 ARG A 22 -19.580 -3.300 2.311 1.00 3.83 H new ATOM 0 HE ARG A 22 -17.738 -0.970 2.575 1.00 3.92 H new ATOM 0 HH11 ARG A 22 -21.032 -2.283 2.636 1.00 4.31 H new ATOM 0 HH12 ARG A 22 -21.709 -0.832 3.382 1.00 4.31 H new ATOM 0 HH21 ARG A 22 -18.635 0.872 3.529 1.00 4.44 H new ATOM 0 HH22 ARG A 22 -20.364 0.936 3.883 1.00 4.44 H new ATOM 347 N VAL A 23 -16.347 -4.471 -0.769 1.00 2.91 N ATOM 348 CA VAL A 23 -16.995 -5.490 -1.565 1.00 2.82 C ATOM 349 C VAL A 23 -15.985 -6.509 -2.072 1.00 2.72 C ATOM 350 O VAL A 23 -16.164 -7.715 -1.908 1.00 2.86 O ATOM 351 CB VAL A 23 -17.732 -4.857 -2.764 1.00 2.62 C ATOM 352 CG1 VAL A 23 -18.210 -5.919 -3.724 1.00 2.56 C ATOM 353 CG2 VAL A 23 -18.895 -3.995 -2.301 1.00 2.76 C ATOM 0 H VAL A 23 -16.355 -3.547 -1.200 1.00 2.91 H new ATOM 0 HA VAL A 23 -17.718 -5.998 -0.927 1.00 2.82 H new ATOM 0 HB VAL A 23 -17.023 -4.215 -3.287 1.00 2.62 H new ATOM 0 HG11 VAL A 23 -18.726 -5.448 -4.560 1.00 2.56 H new ATOM 0 HG12 VAL A 23 -17.355 -6.484 -4.097 1.00 2.56 H new ATOM 0 HG13 VAL A 23 -18.894 -6.594 -3.209 1.00 2.56 H new ATOM 0 HG21 VAL A 23 -19.395 -3.562 -3.168 1.00 2.76 H new ATOM 0 HG22 VAL A 23 -19.602 -4.608 -1.742 1.00 2.76 H new ATOM 0 HG23 VAL A 23 -18.523 -3.195 -1.660 1.00 2.76 H new ATOM 363 N VAL A 24 -14.912 -6.003 -2.664 1.00 2.54 N ATOM 364 CA VAL A 24 -13.856 -6.841 -3.212 1.00 2.46 C ATOM 365 C VAL A 24 -13.162 -7.647 -2.112 1.00 2.68 C ATOM 366 O VAL A 24 -12.514 -8.663 -2.383 1.00 2.72 O ATOM 367 CB VAL A 24 -12.839 -5.975 -4.014 1.00 2.28 C ATOM 368 CG1 VAL A 24 -11.429 -6.047 -3.440 1.00 2.42 C ATOM 369 CG2 VAL A 24 -12.838 -6.376 -5.485 1.00 2.15 C ATOM 0 H VAL A 24 -14.750 -5.002 -2.777 1.00 2.54 H new ATOM 0 HA VAL A 24 -14.307 -7.557 -3.899 1.00 2.46 H new ATOM 0 HB VAL A 24 -13.166 -4.939 -3.926 1.00 2.28 H new ATOM 0 HG11 VAL A 24 -10.761 -5.426 -4.037 1.00 2.42 H new ATOM 0 HG12 VAL A 24 -11.436 -5.688 -2.411 1.00 2.42 H new ATOM 0 HG13 VAL A 24 -11.080 -7.079 -3.461 1.00 2.42 H new ATOM 0 HG21 VAL A 24 -12.122 -5.761 -6.029 1.00 2.15 H new ATOM 0 HG22 VAL A 24 -12.558 -7.425 -5.576 1.00 2.15 H new ATOM 0 HG23 VAL A 24 -13.834 -6.229 -5.903 1.00 2.15 H new ATOM 508 N THR A 34 -25.509 -3.378 -5.713 1.00 2.54 N ATOM 509 CA THR A 34 -24.199 -2.815 -5.479 1.00 2.50 C ATOM 510 C THR A 34 -23.098 -3.799 -5.837 1.00 2.40 C ATOM 511 O THR A 34 -22.185 -3.461 -6.582 1.00 2.28 O ATOM 512 CB THR A 34 -24.023 -2.387 -4.021 1.00 2.73 C ATOM 513 OG1 THR A 34 -25.165 -1.627 -3.597 1.00 2.86 O ATOM 514 CG2 THR A 34 -22.758 -1.563 -3.887 1.00 2.75 C ATOM 0 HA THR A 34 -24.122 -1.938 -6.122 1.00 2.50 H new ATOM 0 HB THR A 34 -23.939 -3.270 -3.387 1.00 2.73 H new ATOM 0 HG1 THR A 34 -25.968 -1.968 -4.043 1.00 2.86 H new ATOM 0 HG21 THR A 34 -22.631 -1.257 -2.848 1.00 2.75 H new ATOM 0 HG22 THR A 34 -21.900 -2.160 -4.197 1.00 2.75 H new ATOM 0 HG23 THR A 34 -22.831 -0.678 -4.519 1.00 2.75 H new ATOM 522 N ARG A 35 -23.208 -5.023 -5.342 1.00 2.51 N ATOM 523 CA ARG A 35 -22.197 -6.029 -5.616 1.00 2.50 C ATOM 524 C ARG A 35 -22.152 -6.325 -7.109 1.00 2.38 C ATOM 525 O ARG A 35 -21.091 -6.554 -7.683 1.00 2.33 O ATOM 526 CB ARG A 35 -22.483 -7.315 -4.837 1.00 2.77 C ATOM 527 CG ARG A 35 -22.156 -7.215 -3.359 1.00 2.94 C ATOM 528 CD ARG A 35 -22.106 -8.587 -2.693 1.00 3.35 C ATOM 529 NE ARG A 35 -23.426 -9.220 -2.600 1.00 3.39 N ATOM 530 CZ ARG A 35 -23.992 -9.600 -1.451 1.00 3.73 C ATOM 531 NH1 ARG A 35 -23.374 -9.396 -0.293 1.00 4.16 N ATOM 532 NH2 ARG A 35 -25.176 -10.200 -1.457 1.00 3.92 N ATOM 0 H ARG A 35 -23.979 -5.340 -4.755 1.00 2.51 H new ATOM 0 HA ARG A 35 -21.230 -5.642 -5.296 1.00 2.50 H new ATOM 0 HB2 ARG A 35 -23.536 -7.572 -4.951 1.00 2.77 H new ATOM 0 HB3 ARG A 35 -21.906 -8.130 -5.274 1.00 2.77 H new ATOM 0 HG2 ARG A 35 -21.196 -6.715 -3.233 1.00 2.94 H new ATOM 0 HG3 ARG A 35 -22.905 -6.598 -2.863 1.00 2.94 H new ATOM 0 HD2 ARG A 35 -21.436 -9.236 -3.257 1.00 3.35 H new ATOM 0 HD3 ARG A 35 -21.685 -8.486 -1.693 1.00 3.35 H new ATOM 0 HE ARG A 35 -23.943 -9.380 -3.465 1.00 3.39 H new ATOM 0 HH11 ARG A 35 -22.459 -8.946 -0.276 1.00 4.16 H new ATOM 0 HH12 ARG A 35 -23.814 -9.690 0.579 1.00 4.16 H new ATOM 0 HH21 ARG A 35 -25.656 -10.372 -2.340 1.00 3.92 H new ATOM 0 HH22 ARG A 35 -25.606 -10.489 -0.578 1.00 3.92 H new ATOM 546 N GLU A 36 -23.322 -6.281 -7.727 1.00 2.39 N ATOM 547 CA GLU A 36 -23.466 -6.558 -9.145 1.00 2.38 C ATOM 548 C GLU A 36 -22.796 -5.483 -9.999 1.00 2.27 C ATOM 549 O GLU A 36 -22.148 -5.798 -10.995 1.00 2.33 O ATOM 550 CB GLU A 36 -24.947 -6.677 -9.520 1.00 2.47 C ATOM 551 CG GLU A 36 -25.744 -7.584 -8.593 1.00 2.59 C ATOM 552 CD GLU A 36 -27.208 -7.692 -8.989 1.00 3.03 C ATOM 553 OE1 GLU A 36 -27.705 -6.797 -9.710 1.00 3.21 O ATOM 554 OE2 GLU A 36 -27.869 -8.674 -8.585 1.00 3.55 O ATOM 0 H GLU A 36 -24.198 -6.052 -7.258 1.00 2.39 H new ATOM 0 HA GLU A 36 -22.968 -7.507 -9.346 1.00 2.38 H new ATOM 0 HB2 GLU A 36 -25.395 -5.683 -9.514 1.00 2.47 H new ATOM 0 HB3 GLU A 36 -25.025 -7.056 -10.539 1.00 2.47 H new ATOM 0 HG2 GLU A 36 -25.298 -8.579 -8.594 1.00 2.59 H new ATOM 0 HG3 GLU A 36 -25.675 -7.204 -7.574 1.00 2.59 H new ATOM 561 N LYS A 37 -22.932 -4.220 -9.603 1.00 2.21 N ATOM 562 CA LYS A 37 -22.349 -3.134 -10.380 1.00 2.23 C ATOM 563 C LYS A 37 -20.852 -3.021 -10.143 1.00 2.19 C ATOM 564 O LYS A 37 -20.115 -2.734 -11.077 1.00 2.26 O ATOM 565 CB LYS A 37 -23.055 -1.788 -10.147 1.00 2.31 C ATOM 566 CG LYS A 37 -23.327 -1.443 -8.697 1.00 2.44 C ATOM 567 CD LYS A 37 -24.757 -0.956 -8.513 1.00 2.48 C ATOM 568 CE LYS A 37 -24.822 0.537 -8.264 1.00 2.57 C ATOM 569 NZ LYS A 37 -24.937 1.317 -9.527 1.00 2.84 N ATOM 0 H LYS A 37 -23.432 -3.928 -8.763 1.00 2.21 H new ATOM 0 HA LYS A 37 -22.506 -3.389 -11.428 1.00 2.23 H new ATOM 0 HB2 LYS A 37 -22.446 -0.996 -10.584 1.00 2.31 H new ATOM 0 HB3 LYS A 37 -24.003 -1.795 -10.686 1.00 2.31 H new ATOM 0 HG2 LYS A 37 -23.154 -2.319 -8.072 1.00 2.44 H new ATOM 0 HG3 LYS A 37 -22.631 -0.672 -8.366 1.00 2.44 H new ATOM 0 HD2 LYS A 37 -25.340 -1.201 -9.401 1.00 2.48 H new ATOM 0 HD3 LYS A 37 -25.214 -1.483 -7.676 1.00 2.48 H new ATOM 0 HE2 LYS A 37 -25.676 0.759 -7.624 1.00 2.57 H new ATOM 0 HE3 LYS A 37 -23.929 0.852 -7.725 1.00 2.57 H new ATOM 0 HZ1 LYS A 37 -25.641 2.073 -9.405 1.00 2.84 H new ATOM 0 HZ2 LYS A 37 -24.015 1.737 -9.761 1.00 2.84 H new ATOM 0 HZ3 LYS A 37 -25.236 0.687 -10.298 1.00 2.84 H new ATOM 583 N VAL A 38 -20.386 -3.236 -8.909 1.00 2.13 N ATOM 584 CA VAL A 38 -18.946 -3.179 -8.652 1.00 2.10 C ATOM 585 C VAL A 38 -18.263 -4.282 -9.464 1.00 2.10 C ATOM 586 O VAL A 38 -17.260 -4.045 -10.136 1.00 2.14 O ATOM 587 CB VAL A 38 -18.598 -3.318 -7.156 1.00 2.11 C ATOM 588 CG1 VAL A 38 -19.496 -2.427 -6.317 1.00 2.26 C ATOM 589 CG2 VAL A 38 -18.678 -4.754 -6.692 1.00 2.12 C ATOM 0 H VAL A 38 -20.965 -3.445 -8.096 1.00 2.13 H new ATOM 0 HA VAL A 38 -18.586 -2.197 -8.957 1.00 2.10 H new ATOM 0 HB VAL A 38 -17.566 -2.994 -7.025 1.00 2.11 H new ATOM 0 HG11 VAL A 38 -19.237 -2.537 -5.264 1.00 2.26 H new ATOM 0 HG12 VAL A 38 -19.360 -1.388 -6.617 1.00 2.26 H new ATOM 0 HG13 VAL A 38 -20.537 -2.715 -6.467 1.00 2.26 H new ATOM 0 HG21 VAL A 38 -18.426 -4.809 -5.633 1.00 2.12 H new ATOM 0 HG22 VAL A 38 -19.690 -5.130 -6.844 1.00 2.12 H new ATOM 0 HG23 VAL A 38 -17.976 -5.361 -7.264 1.00 2.12 H new ATOM 599 N GLU A 39 -18.844 -5.484 -9.405 1.00 2.16 N ATOM 600 CA GLU A 39 -18.347 -6.633 -10.150 1.00 2.30 C ATOM 601 C GLU A 39 -18.408 -6.341 -11.636 1.00 2.42 C ATOM 602 O GLU A 39 -17.476 -6.656 -12.373 1.00 2.56 O ATOM 603 CB GLU A 39 -19.157 -7.893 -9.831 1.00 2.46 C ATOM 604 CG GLU A 39 -18.506 -8.787 -8.787 1.00 2.53 C ATOM 605 CD GLU A 39 -19.008 -10.219 -8.847 1.00 2.89 C ATOM 606 OE1 GLU A 39 -20.020 -10.535 -8.182 1.00 3.27 O ATOM 607 OE2 GLU A 39 -18.392 -11.039 -9.564 1.00 3.12 O ATOM 0 H GLU A 39 -19.669 -5.682 -8.840 1.00 2.16 H new ATOM 0 HA GLU A 39 -17.314 -6.813 -9.854 1.00 2.30 H new ATOM 0 HB2 GLU A 39 -20.146 -7.600 -9.480 1.00 2.46 H new ATOM 0 HB3 GLU A 39 -19.301 -8.464 -10.748 1.00 2.46 H new ATOM 0 HG2 GLU A 39 -17.425 -8.779 -8.930 1.00 2.53 H new ATOM 0 HG3 GLU A 39 -18.699 -8.380 -7.795 1.00 2.53 H new ATOM 614 N ALA A 40 -19.508 -5.732 -12.073 1.00 2.42 N ATOM 615 CA ALA A 40 -19.653 -5.374 -13.473 1.00 2.60 C ATOM 616 C ALA A 40 -18.559 -4.402 -13.851 1.00 2.65 C ATOM 617 O ALA A 40 -17.786 -4.655 -14.765 1.00 2.86 O ATOM 618 CB ALA A 40 -21.008 -4.745 -13.753 1.00 2.61 C ATOM 0 H ALA A 40 -20.301 -5.480 -11.482 1.00 2.42 H new ATOM 0 HA ALA A 40 -19.577 -6.284 -14.068 1.00 2.60 H new ATOM 0 HB1 ALA A 40 -21.079 -4.491 -14.810 1.00 2.61 H new ATOM 0 HB2 ALA A 40 -21.797 -5.451 -13.496 1.00 2.61 H new ATOM 0 HB3 ALA A 40 -21.120 -3.841 -13.154 1.00 2.61 H new ATOM 624 N ALA A 41 -18.474 -3.311 -13.101 1.00 2.52 N ATOM 625 CA ALA A 41 -17.489 -2.282 -13.351 1.00 2.63 C ATOM 626 C ALA A 41 -16.072 -2.822 -13.476 1.00 2.66 C ATOM 627 O ALA A 41 -15.386 -2.541 -14.457 1.00 2.89 O ATOM 628 CB ALA A 41 -17.548 -1.271 -12.239 1.00 2.54 C ATOM 0 H ALA A 41 -19.086 -3.120 -12.307 1.00 2.52 H new ATOM 0 HA ALA A 41 -17.733 -1.826 -14.311 1.00 2.63 H new ATOM 0 HB1 ALA A 41 -16.809 -0.490 -12.418 1.00 2.54 H new ATOM 0 HB2 ALA A 41 -18.543 -0.827 -12.203 1.00 2.54 H new ATOM 0 HB3 ALA A 41 -17.335 -1.762 -11.289 1.00 2.54 H new ATOM 634 N MET A 42 -15.640 -3.613 -12.506 1.00 2.47 N ATOM 635 CA MET A 42 -14.296 -4.170 -12.540 1.00 2.49 C ATOM 636 C MET A 42 -14.141 -5.108 -13.731 1.00 2.73 C ATOM 637 O MET A 42 -13.072 -5.204 -14.315 1.00 2.88 O ATOM 638 CB MET A 42 -13.937 -4.884 -11.236 1.00 2.29 C ATOM 639 CG MET A 42 -14.909 -5.962 -10.826 1.00 2.26 C ATOM 640 SD MET A 42 -14.595 -6.556 -9.159 1.00 2.15 S ATOM 641 CE MET A 42 -14.840 -5.026 -8.269 1.00 2.02 C ATOM 0 H MET A 42 -16.194 -3.882 -11.693 1.00 2.47 H new ATOM 0 HA MET A 42 -13.599 -3.339 -12.652 1.00 2.49 H new ATOM 0 HB2 MET A 42 -12.946 -5.326 -11.339 1.00 2.29 H new ATOM 0 HB3 MET A 42 -13.875 -4.145 -10.437 1.00 2.29 H new ATOM 0 HG2 MET A 42 -15.926 -5.575 -10.887 1.00 2.26 H new ATOM 0 HG3 MET A 42 -14.842 -6.795 -11.526 1.00 2.26 H new ATOM 0 HE1 MET A 42 -15.245 -5.241 -7.280 1.00 2.02 H new ATOM 0 HE2 MET A 42 -13.886 -4.509 -8.165 1.00 2.02 H new ATOM 0 HE3 MET A 42 -15.538 -4.394 -8.818 1.00 2.02 H new ATOM 651 N ALA A 43 -15.224 -5.783 -14.094 1.00 2.80 N ATOM 652 CA ALA A 43 -15.196 -6.733 -15.201 1.00 3.09 C ATOM 653 C ALA A 43 -15.075 -6.014 -16.539 1.00 3.36 C ATOM 654 O ALA A 43 -14.294 -6.415 -17.404 1.00 3.60 O ATOM 655 CB ALA A 43 -16.436 -7.617 -15.187 1.00 3.15 C ATOM 0 H ALA A 43 -16.132 -5.691 -13.639 1.00 2.80 H new ATOM 0 HA ALA A 43 -14.317 -7.365 -15.073 1.00 3.09 H new ATOM 0 HB1 ALA A 43 -16.393 -8.317 -16.021 1.00 3.15 H new ATOM 0 HB2 ALA A 43 -16.477 -8.172 -14.250 1.00 3.15 H new ATOM 0 HB3 ALA A 43 -17.327 -6.996 -15.280 1.00 3.15 H new ATOM 661 N GLU A 44 -15.849 -4.951 -16.696 1.00 3.34 N ATOM 662 CA GLU A 44 -15.853 -4.174 -17.928 1.00 3.63 C ATOM 663 C GLU A 44 -14.549 -3.422 -18.103 1.00 3.73 C ATOM 664 O GLU A 44 -13.971 -3.390 -19.191 1.00 4.02 O ATOM 665 CB GLU A 44 -16.994 -3.166 -17.910 1.00 3.61 C ATOM 666 CG GLU A 44 -18.317 -3.727 -17.433 1.00 3.44 C ATOM 667 CD GLU A 44 -18.970 -4.668 -18.430 1.00 3.74 C ATOM 668 OE1 GLU A 44 -18.479 -5.807 -18.578 1.00 4.09 O ATOM 669 OE2 GLU A 44 -19.965 -4.269 -19.072 1.00 3.86 O ATOM 0 H GLU A 44 -16.487 -4.604 -15.980 1.00 3.34 H new ATOM 0 HA GLU A 44 -15.980 -4.871 -18.756 1.00 3.63 H new ATOM 0 HB2 GLU A 44 -16.715 -2.331 -17.268 1.00 3.61 H new ATOM 0 HB3 GLU A 44 -17.124 -2.765 -18.915 1.00 3.61 H new ATOM 0 HG2 GLU A 44 -18.160 -4.257 -16.494 1.00 3.44 H new ATOM 0 HG3 GLU A 44 -18.998 -2.902 -17.224 1.00 3.44 H new ATOM 676 N LEU A 45 -14.091 -2.805 -17.025 1.00 3.50 N ATOM 677 CA LEU A 45 -12.847 -2.047 -17.065 1.00 3.59 C ATOM 678 C LEU A 45 -11.647 -2.969 -16.944 1.00 3.56 C ATOM 679 O LEU A 45 -10.508 -2.502 -16.950 1.00 3.63 O ATOM 680 CB LEU A 45 -12.791 -1.018 -15.931 1.00 3.41 C ATOM 681 CG LEU A 45 -14.074 -0.234 -15.671 1.00 3.38 C ATOM 682 CD1 LEU A 45 -13.804 0.902 -14.695 1.00 3.36 C ATOM 683 CD2 LEU A 45 -14.664 0.286 -16.974 1.00 3.71 C ATOM 0 H LEU A 45 -14.557 -2.813 -16.117 1.00 3.50 H new ATOM 0 HA LEU A 45 -12.817 -1.531 -18.024 1.00 3.59 H new ATOM 0 HB2 LEU A 45 -12.513 -1.535 -15.012 1.00 3.41 H new ATOM 0 HB3 LEU A 45 -11.994 -0.308 -16.151 1.00 3.41 H new ATOM 0 HG LEU A 45 -14.808 -0.903 -15.222 1.00 3.38 H new ATOM 0 HD11 LEU A 45 -14.726 1.455 -14.516 1.00 3.36 H new ATOM 0 HD12 LEU A 45 -13.438 0.493 -13.753 1.00 3.36 H new ATOM 0 HD13 LEU A 45 -13.054 1.572 -15.115 1.00 3.36 H new ATOM 0 HD21 LEU A 45 -15.578 0.842 -16.763 1.00 3.71 H new ATOM 0 HD22 LEU A 45 -13.944 0.943 -17.463 1.00 3.71 H new ATOM 0 HD23 LEU A 45 -14.893 -0.554 -17.630 1.00 3.71 H new ATOM 695 N ASN A 46 -11.916 -4.273 -16.818 1.00 3.49 N ATOM 696 CA ASN A 46 -10.868 -5.300 -16.674 1.00 3.50 C ATOM 697 C ASN A 46 -10.271 -5.249 -15.266 1.00 3.19 C ATOM 698 O ASN A 46 -10.039 -6.281 -14.637 1.00 3.08 O ATOM 699 CB ASN A 46 -9.768 -5.129 -17.734 1.00 3.80 C ATOM 700 CG ASN A 46 -8.671 -6.173 -17.625 1.00 3.84 C ATOM 701 OD1 ASN A 46 -8.934 -7.346 -17.352 1.00 4.18 O ATOM 702 ND2 ASN A 46 -7.429 -5.753 -17.835 1.00 3.81 N ATOM 0 H ASN A 46 -12.864 -4.650 -16.812 1.00 3.49 H new ATOM 0 HA ASN A 46 -11.327 -6.277 -16.828 1.00 3.50 H new ATOM 0 HB2 ASN A 46 -10.216 -5.183 -18.726 1.00 3.80 H new ATOM 0 HB3 ASN A 46 -9.328 -4.136 -17.636 1.00 3.80 H new ATOM 0 HD21 ASN A 46 -6.651 -6.410 -17.773 1.00 3.81 H new ATOM 0 HD22 ASN A 46 -7.253 -4.774 -18.059 1.00 3.81 H new ATOM 1030 N THR B 5 6.222 -9.535 5.342 1.00 2.76 N ATOM 1031 CA THR B 5 6.280 -8.221 4.765 1.00 2.63 C ATOM 1032 C THR B 5 7.750 -7.953 4.527 1.00 2.52 C ATOM 1033 O THR B 5 8.582 -8.554 5.200 1.00 2.57 O ATOM 1034 CB THR B 5 5.660 -7.164 5.708 1.00 2.87 C ATOM 1035 OG1 THR B 5 5.127 -7.793 6.885 1.00 3.17 O ATOM 1036 CG2 THR B 5 4.535 -6.418 5.020 1.00 2.93 C ATOM 0 HA THR B 5 5.706 -8.162 3.840 1.00 2.63 H new ATOM 0 HB THR B 5 6.451 -6.465 5.980 1.00 2.87 H new ATOM 0 HG1 THR B 5 5.470 -8.709 6.950 1.00 3.17 H new ATOM 0 HG21 THR B 5 4.116 -5.680 5.704 1.00 2.93 H new ATOM 0 HG22 THR B 5 4.921 -5.913 4.135 1.00 2.93 H new ATOM 0 HG23 THR B 5 3.758 -7.123 4.726 1.00 2.93 H new ATOM 1044 N LEU B 6 8.107 -7.112 3.578 1.00 2.40 N ATOM 1045 CA LEU B 6 9.528 -6.884 3.336 1.00 2.35 C ATOM 1046 C LEU B 6 10.214 -6.327 4.584 1.00 2.56 C ATOM 1047 O LEU B 6 11.428 -6.430 4.743 1.00 2.56 O ATOM 1048 CB LEU B 6 9.734 -6.009 2.120 1.00 2.33 C ATOM 1049 CG LEU B 6 10.456 -6.686 0.973 1.00 2.21 C ATOM 1050 CD1 LEU B 6 10.694 -5.709 -0.163 1.00 2.35 C ATOM 1051 CD2 LEU B 6 11.762 -7.305 1.445 1.00 2.15 C ATOM 0 H LEU B 6 7.467 -6.590 2.979 1.00 2.40 H new ATOM 0 HA LEU B 6 10.001 -7.842 3.120 1.00 2.35 H new ATOM 0 HB2 LEU B 6 8.762 -5.664 1.768 1.00 2.33 H new ATOM 0 HB3 LEU B 6 10.298 -5.124 2.416 1.00 2.33 H new ATOM 0 HG LEU B 6 9.822 -7.490 0.598 1.00 2.21 H new ATOM 0 HD11 LEU B 6 11.214 -6.216 -0.976 1.00 2.35 H new ATOM 0 HD12 LEU B 6 9.738 -5.331 -0.524 1.00 2.35 H new ATOM 0 HD13 LEU B 6 11.302 -4.878 0.194 1.00 2.35 H new ATOM 0 HD21 LEU B 6 12.262 -7.785 0.604 1.00 2.15 H new ATOM 0 HD22 LEU B 6 12.406 -6.527 1.854 1.00 2.15 H new ATOM 0 HD23 LEU B 6 11.555 -8.047 2.216 1.00 2.15 H new ATOM 1063 N TYR B 7 9.408 -5.752 5.464 1.00 2.79 N ATOM 1064 CA TYR B 7 9.881 -5.214 6.739 1.00 3.08 C ATOM 1065 C TYR B 7 10.409 -6.358 7.611 1.00 3.12 C ATOM 1066 O TYR B 7 11.379 -6.215 8.348 1.00 3.25 O ATOM 1067 CB TYR B 7 8.737 -4.530 7.488 1.00 3.33 C ATOM 1068 CG TYR B 7 8.563 -3.046 7.238 1.00 3.53 C ATOM 1069 CD1 TYR B 7 9.633 -2.195 6.940 1.00 3.59 C ATOM 1070 CD2 TYR B 7 7.299 -2.483 7.358 1.00 3.70 C ATOM 1071 CE1 TYR B 7 9.434 -0.841 6.774 1.00 3.84 C ATOM 1072 CE2 TYR B 7 7.096 -1.132 7.180 1.00 3.93 C ATOM 1073 CZ TYR B 7 8.167 -0.315 6.891 1.00 4.03 C ATOM 1074 OH TYR B 7 7.972 1.036 6.730 1.00 4.28 O ATOM 0 H TYR B 7 8.404 -5.643 5.317 1.00 2.79 H new ATOM 0 HA TYR B 7 10.670 -4.490 6.536 1.00 3.08 H new ATOM 0 HB2 TYR B 7 7.807 -5.033 7.224 1.00 3.33 H new ATOM 0 HB3 TYR B 7 8.889 -4.681 8.557 1.00 3.33 H new ATOM 0 HD1 TYR B 7 10.627 -2.604 6.839 1.00 3.59 H new ATOM 0 HD2 TYR B 7 6.458 -3.117 7.596 1.00 3.70 H new ATOM 0 HE1 TYR B 7 10.270 -0.194 6.553 1.00 3.84 H new ATOM 0 HE2 TYR B 7 6.103 -0.716 7.267 1.00 3.93 H new ATOM 0 HH TYR B 7 7.021 1.245 6.843 1.00 4.28 H new ATOM 1084 N ASP B 8 9.740 -7.499 7.472 1.00 3.03 N ATOM 1085 CA ASP B 8 10.038 -8.720 8.221 1.00 3.14 C ATOM 1086 C ASP B 8 11.399 -9.241 7.832 1.00 2.96 C ATOM 1087 O ASP B 8 12.209 -9.607 8.679 1.00 3.10 O ATOM 1088 CB ASP B 8 8.963 -9.782 7.935 1.00 3.13 C ATOM 1089 CG ASP B 8 7.676 -9.557 8.704 1.00 3.41 C ATOM 1090 OD1 ASP B 8 7.723 -9.417 9.943 1.00 3.77 O ATOM 1091 OD2 ASP B 8 6.608 -9.525 8.059 1.00 3.29 O ATOM 0 H ASP B 8 8.960 -7.605 6.823 1.00 3.03 H new ATOM 0 HA ASP B 8 10.038 -8.495 9.288 1.00 3.14 H new ATOM 0 HB2 ASP B 8 8.743 -9.788 6.867 1.00 3.13 H new ATOM 0 HB3 ASP B 8 9.359 -10.766 8.184 1.00 3.13 H new ATOM 1096 N VAL B 9 11.647 -9.249 6.537 1.00 2.68 N ATOM 1097 CA VAL B 9 12.907 -9.715 6.012 1.00 2.52 C ATOM 1098 C VAL B 9 13.994 -8.752 6.433 1.00 2.58 C ATOM 1099 O VAL B 9 15.080 -9.140 6.850 1.00 2.60 O ATOM 1100 CB VAL B 9 12.863 -9.799 4.480 1.00 2.28 C ATOM 1101 CG1 VAL B 9 14.232 -10.099 3.923 1.00 2.17 C ATOM 1102 CG2 VAL B 9 11.861 -10.840 4.017 1.00 2.28 C ATOM 0 H VAL B 9 10.985 -8.935 5.828 1.00 2.68 H new ATOM 0 HA VAL B 9 13.109 -10.712 6.404 1.00 2.52 H new ATOM 0 HB VAL B 9 12.541 -8.829 4.102 1.00 2.28 H new ATOM 0 HG11 VAL B 9 14.178 -10.154 2.836 1.00 2.17 H new ATOM 0 HG12 VAL B 9 14.924 -9.308 4.212 1.00 2.17 H new ATOM 0 HG13 VAL B 9 14.585 -11.052 4.318 1.00 2.17 H new ATOM 0 HG21 VAL B 9 11.852 -10.877 2.928 1.00 2.28 H new ATOM 0 HG22 VAL B 9 12.143 -11.817 4.411 1.00 2.28 H new ATOM 0 HG23 VAL B 9 10.868 -10.575 4.379 1.00 2.28 H new ATOM 1112 N ALA B 10 13.651 -7.483 6.326 1.00 2.67 N ATOM 1113 CA ALA B 10 14.547 -6.386 6.667 1.00 2.84 C ATOM 1114 C ALA B 10 14.998 -6.467 8.118 1.00 3.09 C ATOM 1115 O ALA B 10 16.187 -6.354 8.420 1.00 3.13 O ATOM 1116 CB ALA B 10 13.830 -5.080 6.395 1.00 2.99 C ATOM 0 H ALA B 10 12.735 -7.178 5.997 1.00 2.67 H new ATOM 0 HA ALA B 10 15.446 -6.450 6.054 1.00 2.84 H new ATOM 0 HB1 ALA B 10 14.486 -4.246 6.645 1.00 2.99 H new ATOM 0 HB2 ALA B 10 13.560 -5.026 5.340 1.00 2.99 H new ATOM 0 HB3 ALA B 10 12.928 -5.027 7.004 1.00 2.99 H new ATOM 1122 N GLU B 11 14.046 -6.686 9.001 1.00 3.27 N ATOM 1123 CA GLU B 11 14.322 -6.797 10.422 1.00 3.56 C ATOM 1124 C GLU B 11 15.181 -8.023 10.672 1.00 3.49 C ATOM 1125 O GLU B 11 16.194 -7.959 11.361 1.00 3.61 O ATOM 1126 CB GLU B 11 13.021 -6.886 11.221 1.00 3.79 C ATOM 1127 CG GLU B 11 12.933 -5.884 12.361 1.00 4.20 C ATOM 1128 CD GLU B 11 13.470 -6.441 13.665 1.00 4.71 C ATOM 1129 OE1 GLU B 11 12.746 -7.203 14.341 1.00 5.21 O ATOM 1130 OE2 GLU B 11 14.630 -6.135 14.015 1.00 4.85 O ATOM 0 H GLU B 11 13.061 -6.792 8.757 1.00 3.27 H new ATOM 0 HA GLU B 11 14.858 -5.906 10.751 1.00 3.56 H new ATOM 0 HB2 GLU B 11 12.179 -6.730 10.546 1.00 3.79 H new ATOM 0 HB3 GLU B 11 12.922 -7.893 11.626 1.00 3.79 H new ATOM 0 HG2 GLU B 11 13.491 -4.986 12.096 1.00 4.20 H new ATOM 0 HG3 GLU B 11 11.894 -5.584 12.498 1.00 4.20 H new ATOM 1137 N TYR B 12 14.755 -9.143 10.110 1.00 3.31 N ATOM 1138 CA TYR B 12 15.472 -10.395 10.255 1.00 3.27 C ATOM 1139 C TYR B 12 16.897 -10.291 9.703 1.00 3.07 C ATOM 1140 O TYR B 12 17.805 -10.972 10.187 1.00 3.12 O ATOM 1141 CB TYR B 12 14.707 -11.494 9.528 1.00 3.15 C ATOM 1142 CG TYR B 12 15.283 -12.874 9.700 1.00 3.21 C ATOM 1143 CD1 TYR B 12 15.417 -13.409 10.962 1.00 3.52 C ATOM 1144 CD2 TYR B 12 15.706 -13.629 8.614 1.00 3.01 C ATOM 1145 CE1 TYR B 12 15.950 -14.657 11.159 1.00 3.62 C ATOM 1146 CE2 TYR B 12 16.242 -14.889 8.796 1.00 3.12 C ATOM 1147 CZ TYR B 12 16.327 -15.430 9.960 1.00 3.42 C ATOM 1148 OH TYR B 12 16.896 -16.659 10.256 1.00 3.57 O ATOM 0 H TYR B 12 13.908 -9.208 9.545 1.00 3.31 H new ATOM 0 HA TYR B 12 15.547 -10.633 11.316 1.00 3.27 H new ATOM 0 HB2 TYR B 12 13.676 -11.497 9.883 1.00 3.15 H new ATOM 0 HB3 TYR B 12 14.677 -11.256 8.465 1.00 3.15 H new ATOM 0 HD1 TYR B 12 15.095 -12.832 11.816 1.00 3.52 H new ATOM 0 HD2 TYR B 12 15.615 -13.227 7.616 1.00 3.01 H new ATOM 0 HE1 TYR B 12 16.088 -15.058 12.152 1.00 3.62 H new ATOM 0 HE2 TYR B 12 16.600 -15.436 7.936 1.00 3.12 H new ATOM 0 HH TYR B 12 16.692 -17.295 9.539 1.00 3.57 H new ATOM 1158 N ALA B 13 17.098 -9.427 8.710 1.00 2.88 N ATOM 1159 CA ALA B 13 18.419 -9.256 8.114 1.00 2.72 C ATOM 1160 C ALA B 13 19.221 -8.248 8.932 1.00 2.94 C ATOM 1161 O ALA B 13 20.457 -8.262 8.949 1.00 2.90 O ATOM 1162 CB ALA B 13 18.284 -8.761 6.695 1.00 2.52 C ATOM 0 H ALA B 13 16.369 -8.840 8.305 1.00 2.88 H new ATOM 0 HA ALA B 13 18.936 -10.216 8.110 1.00 2.72 H new ATOM 0 HB1 ALA B 13 19.274 -8.636 6.257 1.00 2.52 H new ATOM 0 HB2 ALA B 13 17.717 -9.485 6.109 1.00 2.52 H new ATOM 0 HB3 ALA B 13 17.762 -7.804 6.692 1.00 2.52 H new ATOM 1168 N GLY B 14 18.481 -7.374 9.598 1.00 3.18 N ATOM 1169 CA GLY B 14 19.073 -6.355 10.434 1.00 3.46 C ATOM 1170 C GLY B 14 19.383 -5.101 9.648 1.00 3.50 C ATOM 1171 O GLY B 14 20.316 -4.369 9.969 1.00 3.66 O ATOM 0 H GLY B 14 17.462 -7.355 9.571 1.00 3.18 H new ATOM 0 HA2 GLY B 14 18.393 -6.114 11.251 1.00 3.46 H new ATOM 0 HA3 GLY B 14 19.989 -6.739 10.884 1.00 3.46 H new ATOM 1175 N VAL B 15 18.565 -4.857 8.632 1.00 3.38 N ATOM 1176 CA VAL B 15 18.770 -3.734 7.719 1.00 3.45 C ATOM 1177 C VAL B 15 17.469 -3.050 7.339 1.00 3.53 C ATOM 1178 O VAL B 15 16.415 -3.668 7.408 1.00 3.41 O ATOM 1179 CB VAL B 15 19.461 -4.188 6.454 1.00 3.19 C ATOM 1180 CG1 VAL B 15 20.911 -4.492 6.732 1.00 3.17 C ATOM 1181 CG2 VAL B 15 18.763 -5.407 5.902 1.00 2.87 C ATOM 0 H VAL B 15 17.746 -5.426 8.416 1.00 3.38 H new ATOM 0 HA VAL B 15 19.395 -3.019 8.254 1.00 3.45 H new ATOM 0 HB VAL B 15 19.413 -3.389 5.715 1.00 3.19 H new ATOM 0 HG11 VAL B 15 21.397 -4.818 5.813 1.00 3.17 H new ATOM 0 HG12 VAL B 15 21.406 -3.595 7.106 1.00 3.17 H new ATOM 0 HG13 VAL B 15 20.980 -5.283 7.479 1.00 3.17 H new ATOM 0 HG21 VAL B 15 19.264 -5.731 4.990 1.00 2.87 H new ATOM 0 HG22 VAL B 15 18.795 -6.210 6.639 1.00 2.87 H new ATOM 0 HG23 VAL B 15 17.725 -5.162 5.678 1.00 2.87 H new ATOM 1191 N SER B 16 17.522 -1.763 6.989 1.00 3.79 N ATOM 1192 CA SER B 16 16.323 -1.015 6.585 1.00 3.90 C ATOM 1193 C SER B 16 15.513 -1.755 5.521 1.00 3.60 C ATOM 1194 O SER B 16 15.957 -2.741 4.921 1.00 3.35 O ATOM 1195 CB SER B 16 16.723 0.414 6.137 1.00 4.20 C ATOM 1196 OG SER B 16 17.591 1.032 7.074 1.00 4.38 O ATOM 0 H SER B 16 18.382 -1.214 6.976 1.00 3.79 H new ATOM 0 HA SER B 16 15.662 -0.929 7.448 1.00 3.90 H new ATOM 0 HB2 SER B 16 17.211 0.367 5.164 1.00 4.20 H new ATOM 0 HB3 SER B 16 15.826 1.022 6.015 1.00 4.20 H new ATOM 0 HG SER B 16 17.825 1.930 6.760 1.00 4.38 H new ATOM 1202 N TYR B 17 14.307 -1.310 5.341 1.00 3.62 N ATOM 1203 CA TYR B 17 13.416 -1.869 4.344 1.00 3.38 C ATOM 1204 C TYR B 17 14.028 -1.689 2.973 1.00 3.32 C ATOM 1205 O TYR B 17 14.448 -2.601 2.394 1.00 3.10 O ATOM 1206 CB TYR B 17 12.139 -1.095 4.502 1.00 3.51 C ATOM 1207 CG TYR B 17 11.017 -1.600 3.670 1.00 3.30 C ATOM 1208 CD1 TYR B 17 10.474 -2.857 3.884 1.00 3.03 C ATOM 1209 CD2 TYR B 17 10.482 -0.810 2.681 1.00 3.42 C ATOM 1210 CE1 TYR B 17 9.430 -3.299 3.141 1.00 2.87 C ATOM 1211 CE2 TYR B 17 9.429 -1.260 1.913 1.00 3.26 C ATOM 1212 CZ TYR B 17 8.907 -2.509 2.160 1.00 2.94 C ATOM 1213 OH TYR B 17 7.844 -2.955 1.425 1.00 2.85 O ATOM 0 H TYR B 17 13.901 -0.545 5.880 1.00 3.62 H new ATOM 0 HA TYR B 17 13.239 -2.938 4.463 1.00 3.38 H new ATOM 0 HB2 TYR B 17 11.840 -1.119 5.550 1.00 3.51 H new ATOM 0 HB3 TYR B 17 12.325 -0.052 4.247 1.00 3.51 H new ATOM 0 HD1 TYR B 17 10.888 -3.493 4.653 1.00 3.03 H new ATOM 0 HD2 TYR B 17 10.891 0.174 2.503 1.00 3.42 H new ATOM 0 HE1 TYR B 17 9.012 -4.278 3.326 1.00 2.87 H new ATOM 0 HE2 TYR B 17 9.020 -0.641 1.129 1.00 3.26 H new ATOM 0 HH TYR B 17 7.591 -2.273 0.768 1.00 2.85 H new ATOM 1223 N GLN B 18 14.262 -0.464 2.640 1.00 3.58 N ATOM 1224 CA GLN B 18 14.978 -0.021 1.487 1.00 3.64 C ATOM 1225 C GLN B 18 16.473 -0.299 1.702 1.00 3.63 C ATOM 1226 O GLN B 18 17.328 0.219 0.989 1.00 3.77 O ATOM 1227 CB GLN B 18 14.860 1.501 1.335 1.00 3.96 C ATOM 1228 CG GLN B 18 14.291 2.074 0.013 1.00 4.35 C ATOM 1229 CD GLN B 18 14.974 1.610 -1.263 1.00 4.69 C ATOM 1230 OE1 GLN B 18 16.130 2.043 -1.552 1.00 5.01 O ATOM 1231 NE2 GLN B 18 14.316 0.774 -2.044 1.00 5.04 N ATOM 0 H GLN B 18 13.933 0.315 3.210 1.00 3.58 H new ATOM 0 HA GLN B 18 14.572 -0.535 0.616 1.00 3.64 H new ATOM 0 HB2 GLN B 18 14.236 1.867 2.150 1.00 3.96 H new ATOM 0 HB3 GLN B 18 15.853 1.926 1.479 1.00 3.96 H new ATOM 0 HG2 GLN B 18 13.235 1.812 -0.048 1.00 4.35 H new ATOM 0 HG3 GLN B 18 14.348 3.162 0.057 1.00 4.35 H new ATOM 0 HE21 GLN B 18 13.387 0.449 -1.775 1.00 5.04 H new ATOM 0 HE22 GLN B 18 14.736 0.453 -2.916 1.00 5.04 H new ATOM 1240 N THR B 19 16.806 -1.165 2.681 1.00 3.52 N ATOM 1241 CA THR B 19 18.138 -1.639 2.646 1.00 3.47 C ATOM 1242 C THR B 19 17.968 -2.759 1.595 1.00 3.18 C ATOM 1243 O THR B 19 18.461 -2.680 0.489 1.00 3.24 O ATOM 1244 CB THR B 19 18.798 -2.226 3.938 1.00 3.43 C ATOM 1245 OG1 THR B 19 19.005 -1.231 4.942 1.00 3.78 O ATOM 1246 CG2 THR B 19 20.166 -2.783 3.604 1.00 3.34 C ATOM 0 H THR B 19 16.206 -1.507 3.431 1.00 3.52 H new ATOM 0 HA THR B 19 18.821 -0.810 2.462 1.00 3.47 H new ATOM 0 HB THR B 19 18.117 -2.991 4.311 1.00 3.43 H new ATOM 0 HG1 THR B 19 19.884 -1.361 5.355 1.00 3.78 H new ATOM 0 HG21 THR B 19 20.623 -3.191 4.506 1.00 3.34 H new ATOM 0 HG22 THR B 19 20.065 -3.572 2.859 1.00 3.34 H new ATOM 0 HG23 THR B 19 20.796 -1.987 3.206 1.00 3.34 H new ATOM 1254 N VAL B 20 17.146 -3.759 2.023 1.00 2.93 N ATOM 1255 CA VAL B 20 16.753 -4.989 1.283 1.00 2.66 C ATOM 1256 C VAL B 20 15.691 -4.821 0.166 1.00 2.69 C ATOM 1257 O VAL B 20 15.725 -5.525 -0.832 1.00 2.62 O ATOM 1258 CB VAL B 20 16.314 -6.115 2.262 1.00 2.44 C ATOM 1259 CG1 VAL B 20 16.333 -5.637 3.703 1.00 2.57 C ATOM 1260 CG2 VAL B 20 14.926 -6.676 2.018 1.00 2.33 C ATOM 0 H VAL B 20 16.716 -3.724 2.947 1.00 2.93 H new ATOM 0 HA VAL B 20 17.667 -5.263 0.755 1.00 2.66 H new ATOM 0 HB VAL B 20 17.044 -6.902 2.075 1.00 2.44 H new ATOM 0 HG11 VAL B 20 16.021 -6.449 4.360 1.00 2.57 H new ATOM 0 HG12 VAL B 20 17.342 -5.323 3.969 1.00 2.57 H new ATOM 0 HG13 VAL B 20 15.649 -4.796 3.816 1.00 2.57 H new ATOM 0 HG21 VAL B 20 14.714 -7.454 2.751 1.00 2.33 H new ATOM 0 HG22 VAL B 20 14.189 -5.878 2.112 1.00 2.33 H new ATOM 0 HG23 VAL B 20 14.876 -7.100 1.015 1.00 2.33 H new ATOM 1270 N SER B 21 14.718 -3.947 0.360 1.00 2.83 N ATOM 1271 CA SER B 21 13.661 -3.750 -0.648 1.00 2.87 C ATOM 1272 C SER B 21 14.266 -3.239 -1.938 1.00 3.09 C ATOM 1273 O SER B 21 13.757 -3.496 -3.038 1.00 3.10 O ATOM 1274 CB SER B 21 12.579 -2.785 -0.150 1.00 3.04 C ATOM 1275 OG SER B 21 12.895 -1.433 -0.440 1.00 3.23 O ATOM 0 H SER B 21 14.628 -3.364 1.192 1.00 2.83 H new ATOM 0 HA SER B 21 13.186 -4.714 -0.829 1.00 2.87 H new ATOM 0 HB2 SER B 21 11.625 -3.041 -0.612 1.00 3.04 H new ATOM 0 HB3 SER B 21 12.454 -2.905 0.926 1.00 3.04 H new ATOM 0 HG SER B 21 12.180 -0.851 -0.108 1.00 3.23 H new ATOM 1281 N ARG B 22 15.366 -2.519 -1.798 1.00 3.32 N ATOM 1282 CA ARG B 22 16.087 -2.028 -2.932 1.00 3.59 C ATOM 1283 C ARG B 22 16.718 -3.238 -3.605 1.00 3.45 C ATOM 1284 O ARG B 22 16.863 -3.303 -4.824 1.00 3.63 O ATOM 1285 CB ARG B 22 17.133 -1.014 -2.474 1.00 3.86 C ATOM 1286 CG ARG B 22 18.488 -1.211 -3.111 1.00 4.07 C ATOM 1287 CD ARG B 22 19.586 -1.305 -2.073 1.00 4.20 C ATOM 1288 NE ARG B 22 20.539 -0.193 -2.176 1.00 4.64 N ATOM 1289 CZ ARG B 22 20.272 1.071 -1.824 1.00 4.85 C ATOM 1290 NH1 ARG B 22 19.125 1.377 -1.235 1.00 4.70 N ATOM 1291 NH2 ARG B 22 21.172 2.024 -2.038 1.00 5.40 N ATOM 0 H ARG B 22 15.772 -2.266 -0.897 1.00 3.32 H new ATOM 0 HA ARG B 22 15.439 -1.512 -3.640 1.00 3.59 H new ATOM 0 HB2 ARG B 22 16.777 -0.009 -2.702 1.00 3.86 H new ATOM 0 HB3 ARG B 22 17.238 -1.077 -1.391 1.00 3.86 H new ATOM 0 HG2 ARG B 22 18.478 -2.119 -3.714 1.00 4.07 H new ATOM 0 HG3 ARG B 22 18.696 -0.382 -3.787 1.00 4.07 H new ATOM 0 HD2 ARG B 22 19.143 -1.312 -1.077 1.00 4.20 H new ATOM 0 HD3 ARG B 22 20.117 -2.249 -2.192 1.00 4.20 H new ATOM 0 HE ARG B 22 21.469 -0.398 -2.541 1.00 4.64 H new ATOM 0 HH11 ARG B 22 18.438 0.647 -1.047 1.00 4.70 H new ATOM 0 HH12 ARG B 22 18.929 2.342 -0.970 1.00 4.70 H new ATOM 0 HH21 ARG B 22 22.066 1.793 -2.470 1.00 5.40 H new ATOM 0 HH22 ARG B 22 20.969 2.987 -1.770 1.00 5.40 H new ATOM 1305 N VAL B 23 17.051 -4.204 -2.765 1.00 3.17 N ATOM 1306 CA VAL B 23 17.636 -5.449 -3.182 1.00 3.05 C ATOM 1307 C VAL B 23 16.614 -6.227 -4.002 1.00 3.00 C ATOM 1308 O VAL B 23 16.877 -6.639 -5.127 1.00 3.18 O ATOM 1309 CB VAL B 23 18.071 -6.272 -1.950 1.00 2.77 C ATOM 1310 CG1 VAL B 23 18.616 -7.622 -2.339 1.00 2.66 C ATOM 1311 CG2 VAL B 23 19.074 -5.493 -1.108 1.00 2.87 C ATOM 0 H VAL B 23 16.916 -4.135 -1.756 1.00 3.17 H new ATOM 0 HA VAL B 23 18.518 -5.252 -3.791 1.00 3.05 H new ATOM 0 HB VAL B 23 17.183 -6.451 -1.344 1.00 2.77 H new ATOM 0 HG11 VAL B 23 18.910 -8.168 -1.442 1.00 2.66 H new ATOM 0 HG12 VAL B 23 17.849 -8.185 -2.871 1.00 2.66 H new ATOM 0 HG13 VAL B 23 19.484 -7.492 -2.985 1.00 2.66 H new ATOM 0 HG21 VAL B 23 19.367 -6.091 -0.245 1.00 2.87 H new ATOM 0 HG22 VAL B 23 19.955 -5.266 -1.709 1.00 2.87 H new ATOM 0 HG23 VAL B 23 18.618 -4.563 -0.767 1.00 2.87 H new ATOM 1321 N VAL B 24 15.423 -6.364 -3.433 1.00 2.81 N ATOM 1322 CA VAL B 24 14.327 -7.071 -4.080 1.00 2.77 C ATOM 1323 C VAL B 24 13.860 -6.354 -5.350 1.00 3.04 C ATOM 1324 O VAL B 24 13.299 -6.975 -6.252 1.00 3.12 O ATOM 1325 CB VAL B 24 13.130 -7.246 -3.108 1.00 2.53 C ATOM 1326 CG1 VAL B 24 11.886 -7.714 -3.844 1.00 2.54 C ATOM 1327 CG2 VAL B 24 13.486 -8.225 -1.996 1.00 2.32 C ATOM 0 H VAL B 24 15.191 -5.989 -2.513 1.00 2.81 H new ATOM 0 HA VAL B 24 14.705 -8.054 -4.362 1.00 2.77 H new ATOM 0 HB VAL B 24 12.914 -6.273 -2.666 1.00 2.53 H new ATOM 0 HG11 VAL B 24 11.065 -7.827 -3.136 1.00 2.54 H new ATOM 0 HG12 VAL B 24 11.613 -6.979 -4.601 1.00 2.54 H new ATOM 0 HG13 VAL B 24 12.086 -8.672 -4.324 1.00 2.54 H new ATOM 0 HG21 VAL B 24 12.636 -8.336 -1.323 1.00 2.32 H new ATOM 0 HG22 VAL B 24 13.735 -9.194 -2.430 1.00 2.32 H new ATOM 0 HG23 VAL B 24 14.343 -7.846 -1.438 1.00 2.32 H new ATOM 1480 N ARG B 35 23.578 -8.139 0.587 1.00 2.50 N ATOM 1481 CA ARG B 35 22.734 -8.979 -0.246 1.00 2.44 C ATOM 1482 C ARG B 35 22.560 -10.345 0.392 1.00 2.25 C ATOM 1483 O ARG B 35 21.491 -10.940 0.327 1.00 2.20 O ATOM 1484 CB ARG B 35 23.320 -9.142 -1.658 1.00 2.67 C ATOM 1485 CG ARG B 35 23.060 -7.962 -2.577 1.00 2.98 C ATOM 1486 CD ARG B 35 23.310 -8.317 -4.042 1.00 3.19 C ATOM 1487 NE ARG B 35 24.734 -8.509 -4.337 1.00 3.34 N ATOM 1488 CZ ARG B 35 25.401 -7.857 -5.299 1.00 3.60 C ATOM 1489 NH1 ARG B 35 24.778 -6.972 -6.075 1.00 3.81 N ATOM 1490 NH2 ARG B 35 26.693 -8.101 -5.490 1.00 3.91 N ATOM 0 HA ARG B 35 21.764 -8.489 -0.332 1.00 2.44 H new ATOM 0 HB2 ARG B 35 24.396 -9.296 -1.578 1.00 2.67 H new ATOM 0 HB3 ARG B 35 22.902 -10.041 -2.112 1.00 2.67 H new ATOM 0 HG2 ARG B 35 22.030 -7.627 -2.455 1.00 2.98 H new ATOM 0 HG3 ARG B 35 23.702 -7.130 -2.290 1.00 2.98 H new ATOM 0 HD2 ARG B 35 22.765 -9.227 -4.290 1.00 3.19 H new ATOM 0 HD3 ARG B 35 22.914 -7.525 -4.677 1.00 3.19 H new ATOM 0 HE ARG B 35 25.251 -9.183 -3.773 1.00 3.34 H new ATOM 0 HH11 ARG B 35 23.784 -6.785 -5.940 1.00 3.81 H new ATOM 0 HH12 ARG B 35 25.294 -6.481 -6.805 1.00 3.81 H new ATOM 0 HH21 ARG B 35 27.175 -8.783 -4.905 1.00 3.91 H new ATOM 0 HH22 ARG B 35 27.203 -7.606 -6.222 1.00 3.91 H new ATOM 1504 N GLU B 36 23.614 -10.811 1.041 1.00 2.21 N ATOM 1505 CA GLU B 36 23.612 -12.117 1.679 1.00 2.13 C ATOM 1506 C GLU B 36 22.662 -12.145 2.867 1.00 2.03 C ATOM 1507 O GLU B 36 21.958 -13.123 3.085 1.00 2.06 O ATOM 1508 CB GLU B 36 25.025 -12.494 2.129 1.00 2.14 C ATOM 1509 CG GLU B 36 26.079 -12.343 1.041 1.00 2.40 C ATOM 1510 CD GLU B 36 27.436 -12.873 1.469 1.00 2.61 C ATOM 1511 OE1 GLU B 36 27.616 -14.113 1.490 1.00 2.82 O ATOM 1512 OE2 GLU B 36 28.323 -12.058 1.788 1.00 2.94 O ATOM 0 H GLU B 36 24.490 -10.298 1.140 1.00 2.21 H new ATOM 0 HA GLU B 36 23.266 -12.847 0.947 1.00 2.13 H new ATOM 0 HB2 GLU B 36 25.303 -11.872 2.980 1.00 2.14 H new ATOM 0 HB3 GLU B 36 25.022 -13.527 2.477 1.00 2.14 H new ATOM 0 HG2 GLU B 36 25.751 -12.872 0.146 1.00 2.40 H new ATOM 0 HG3 GLU B 36 26.172 -11.291 0.773 1.00 2.40 H new ATOM 1519 N LYS B 37 22.631 -11.053 3.614 1.00 2.03 N ATOM 1520 CA LYS B 37 21.790 -10.958 4.795 1.00 2.06 C ATOM 1521 C LYS B 37 20.326 -10.847 4.414 1.00 2.07 C ATOM 1522 O LYS B 37 19.479 -11.528 4.987 1.00 2.14 O ATOM 1523 CB LYS B 37 22.196 -9.760 5.650 1.00 2.19 C ATOM 1524 CG LYS B 37 23.071 -10.130 6.836 1.00 2.53 C ATOM 1525 CD LYS B 37 24.222 -9.153 7.003 1.00 2.52 C ATOM 1526 CE LYS B 37 23.731 -7.736 7.258 1.00 2.77 C ATOM 1527 NZ LYS B 37 23.264 -7.550 8.658 1.00 3.10 N ATOM 0 H LYS B 37 23.182 -10.216 3.421 1.00 2.03 H new ATOM 0 HA LYS B 37 21.929 -11.870 5.375 1.00 2.06 H new ATOM 0 HB2 LYS B 37 22.728 -9.042 5.026 1.00 2.19 H new ATOM 0 HB3 LYS B 37 21.297 -9.262 6.013 1.00 2.19 H new ATOM 0 HG2 LYS B 37 22.469 -10.143 7.744 1.00 2.53 H new ATOM 0 HG3 LYS B 37 23.464 -11.137 6.700 1.00 2.53 H new ATOM 0 HD2 LYS B 37 24.853 -9.473 7.832 1.00 2.52 H new ATOM 0 HD3 LYS B 37 24.842 -9.166 6.107 1.00 2.52 H new ATOM 0 HE2 LYS B 37 24.535 -7.031 7.048 1.00 2.77 H new ATOM 0 HE3 LYS B 37 22.917 -7.506 6.571 1.00 2.77 H new ATOM 0 HZ1 LYS B 37 23.389 -6.556 8.936 1.00 3.10 H new ATOM 0 HZ2 LYS B 37 22.258 -7.805 8.725 1.00 3.10 H new ATOM 0 HZ3 LYS B 37 23.818 -8.159 9.293 1.00 3.10 H new ATOM 1541 N VAL B 38 20.030 -9.995 3.445 1.00 2.07 N ATOM 1542 CA VAL B 38 18.656 -9.811 3.002 1.00 2.08 C ATOM 1543 C VAL B 38 18.144 -11.086 2.321 1.00 2.04 C ATOM 1544 O VAL B 38 17.045 -11.553 2.620 1.00 2.07 O ATOM 1545 CB VAL B 38 18.533 -8.593 2.069 1.00 2.17 C ATOM 1546 CG1 VAL B 38 19.285 -7.410 2.658 1.00 2.33 C ATOM 1547 CG2 VAL B 38 19.031 -8.911 0.682 1.00 2.21 C ATOM 0 H VAL B 38 20.717 -9.423 2.953 1.00 2.07 H new ATOM 0 HA VAL B 38 18.035 -9.616 3.876 1.00 2.08 H new ATOM 0 HB VAL B 38 17.478 -8.332 1.983 1.00 2.17 H new ATOM 0 HG11 VAL B 38 19.193 -6.552 1.992 1.00 2.33 H new ATOM 0 HG12 VAL B 38 18.864 -7.160 3.632 1.00 2.33 H new ATOM 0 HG13 VAL B 38 20.338 -7.669 2.773 1.00 2.33 H new ATOM 0 HG21 VAL B 38 18.930 -8.030 0.048 1.00 2.21 H new ATOM 0 HG22 VAL B 38 20.079 -9.205 0.730 1.00 2.21 H new ATOM 0 HG23 VAL B 38 18.444 -9.728 0.263 1.00 2.21 H new ATOM 1557 N GLU B 39 18.964 -11.645 1.425 1.00 2.06 N ATOM 1558 CA GLU B 39 18.631 -12.877 0.716 1.00 2.17 C ATOM 1559 C GLU B 39 18.426 -13.988 1.725 1.00 2.25 C ATOM 1560 O GLU B 39 17.500 -14.782 1.598 1.00 2.39 O ATOM 1561 CB GLU B 39 19.729 -13.267 -0.286 1.00 2.31 C ATOM 1562 CG GLU B 39 19.242 -13.343 -1.731 1.00 2.51 C ATOM 1563 CD GLU B 39 20.203 -14.085 -2.645 1.00 2.75 C ATOM 1564 OE1 GLU B 39 20.359 -15.318 -2.487 1.00 2.96 O ATOM 1565 OE2 GLU B 39 20.818 -13.434 -3.523 1.00 3.00 O ATOM 0 H GLU B 39 19.873 -11.255 1.174 1.00 2.06 H new ATOM 0 HA GLU B 39 17.715 -12.714 0.149 1.00 2.17 H new ATOM 0 HB2 GLU B 39 20.540 -12.542 -0.223 1.00 2.31 H new ATOM 0 HB3 GLU B 39 20.143 -14.234 0.000 1.00 2.31 H new ATOM 0 HG2 GLU B 39 18.271 -13.838 -1.756 1.00 2.51 H new ATOM 0 HG3 GLU B 39 19.094 -12.333 -2.112 1.00 2.51 H new ATOM 1572 N ALA B 40 19.289 -14.037 2.736 1.00 2.22 N ATOM 1573 CA ALA B 40 19.152 -15.039 3.777 1.00 2.38 C ATOM 1574 C ALA B 40 17.842 -14.829 4.497 1.00 2.45 C ATOM 1575 O ALA B 40 17.025 -15.735 4.590 1.00 2.65 O ATOM 1576 CB ALA B 40 20.286 -14.973 4.783 1.00 2.37 C ATOM 0 H ALA B 40 20.079 -13.402 2.852 1.00 2.22 H new ATOM 0 HA ALA B 40 19.181 -16.020 3.302 1.00 2.38 H new ATOM 0 HB1 ALA B 40 20.143 -15.740 5.544 1.00 2.37 H new ATOM 0 HB2 ALA B 40 21.235 -15.140 4.273 1.00 2.37 H new ATOM 0 HB3 ALA B 40 20.296 -13.991 5.256 1.00 2.37 H new ATOM 1582 N ALA B 41 17.638 -13.607 4.983 1.00 2.34 N ATOM 1583 CA ALA B 41 16.435 -13.264 5.712 1.00 2.45 C ATOM 1584 C ALA B 41 15.159 -13.642 4.973 1.00 2.47 C ATOM 1585 O ALA B 41 14.302 -14.326 5.529 1.00 2.68 O ATOM 1586 CB ALA B 41 16.438 -11.787 6.004 1.00 2.39 C ATOM 0 H ALA B 41 18.300 -12.838 4.880 1.00 2.34 H new ATOM 0 HA ALA B 41 16.441 -13.841 6.637 1.00 2.45 H new ATOM 0 HB1 ALA B 41 15.534 -11.523 6.553 1.00 2.39 H new ATOM 0 HB2 ALA B 41 17.313 -11.536 6.604 1.00 2.39 H new ATOM 0 HB3 ALA B 41 16.469 -11.231 5.067 1.00 2.39 H new ATOM 1592 N MET B 42 15.042 -13.224 3.721 1.00 2.31 N ATOM 1593 CA MET B 42 13.858 -13.531 2.937 1.00 2.35 C ATOM 1594 C MET B 42 13.750 -15.030 2.705 1.00 2.59 C ATOM 1595 O MET B 42 12.659 -15.576 2.645 1.00 2.74 O ATOM 1596 CB MET B 42 13.836 -12.776 1.605 1.00 2.21 C ATOM 1597 CG MET B 42 15.053 -13.007 0.741 1.00 2.23 C ATOM 1598 SD MET B 42 15.134 -11.853 -0.637 1.00 2.21 S ATOM 1599 CE MET B 42 15.178 -10.325 0.288 1.00 2.06 C ATOM 0 H MET B 42 15.748 -12.675 3.230 1.00 2.31 H new ATOM 0 HA MET B 42 12.993 -13.197 3.510 1.00 2.35 H new ATOM 0 HB2 MET B 42 12.947 -13.072 1.047 1.00 2.21 H new ATOM 0 HB3 MET B 42 13.745 -11.709 1.807 1.00 2.21 H new ATOM 0 HG2 MET B 42 15.952 -12.909 1.349 1.00 2.23 H new ATOM 0 HG3 MET B 42 15.037 -14.027 0.358 1.00 2.23 H new ATOM 0 HE1 MET B 42 15.767 -9.587 -0.256 1.00 2.06 H new ATOM 0 HE2 MET B 42 14.163 -9.952 0.422 1.00 2.06 H new ATOM 0 HE3 MET B 42 15.631 -10.503 1.263 1.00 2.06 H new ATOM 1609 N ALA B 43 14.898 -15.691 2.599 1.00 2.65 N ATOM 1610 CA ALA B 43 14.930 -17.125 2.329 1.00 2.94 C ATOM 1611 C ALA B 43 14.446 -17.922 3.530 1.00 3.17 C ATOM 1612 O ALA B 43 13.678 -18.873 3.388 1.00 3.43 O ATOM 1613 CB ALA B 43 16.331 -17.567 1.927 1.00 2.97 C ATOM 0 H ALA B 43 15.817 -15.258 2.696 1.00 2.65 H new ATOM 0 HA ALA B 43 14.253 -17.322 1.498 1.00 2.94 H new ATOM 0 HB1 ALA B 43 16.332 -18.639 1.730 1.00 2.97 H new ATOM 0 HB2 ALA B 43 16.637 -17.033 1.027 1.00 2.97 H new ATOM 0 HB3 ALA B 43 17.028 -17.346 2.735 1.00 2.97 H new ATOM 1619 N GLU B 44 14.890 -17.516 4.710 1.00 3.13 N ATOM 1620 CA GLU B 44 14.523 -18.194 5.945 1.00 3.41 C ATOM 1621 C GLU B 44 13.054 -17.976 6.262 1.00 3.51 C ATOM 1622 O GLU B 44 12.339 -18.903 6.635 1.00 3.81 O ATOM 1623 CB GLU B 44 15.358 -17.658 7.099 1.00 3.38 C ATOM 1624 CG GLU B 44 16.841 -17.556 6.800 1.00 3.23 C ATOM 1625 CD GLU B 44 17.562 -18.891 6.854 1.00 3.42 C ATOM 1626 OE1 GLU B 44 17.327 -19.728 5.956 1.00 3.57 O ATOM 1627 OE2 GLU B 44 18.355 -19.116 7.795 1.00 3.67 O ATOM 0 H GLU B 44 15.509 -16.715 4.839 1.00 3.13 H new ATOM 0 HA GLU B 44 14.708 -19.260 5.813 1.00 3.41 H new ATOM 0 HB2 GLU B 44 14.986 -16.671 7.374 1.00 3.38 H new ATOM 0 HB3 GLU B 44 15.217 -18.305 7.965 1.00 3.38 H new ATOM 0 HG2 GLU B 44 16.975 -17.119 5.810 1.00 3.23 H new ATOM 0 HG3 GLU B 44 17.302 -16.874 7.514 1.00 3.23 H new ATOM 1634 N LEU B 45 12.616 -16.735 6.114 1.00 3.28 N ATOM 1635 CA LEU B 45 11.226 -16.384 6.384 1.00 3.36 C ATOM 1636 C LEU B 45 10.333 -16.733 5.199 1.00 3.35 C ATOM 1637 O LEU B 45 9.129 -16.467 5.230 1.00 3.40 O ATOM 1638 CB LEU B 45 11.085 -14.886 6.688 1.00 3.17 C ATOM 1639 CG LEU B 45 12.176 -14.266 7.569 1.00 3.15 C ATOM 1640 CD1 LEU B 45 11.778 -12.855 7.986 1.00 3.11 C ATOM 1641 CD2 LEU B 45 12.453 -15.135 8.787 1.00 3.47 C ATOM 0 H LEU B 45 13.199 -15.955 5.810 1.00 3.28 H new ATOM 0 HA LEU B 45 10.913 -16.961 7.254 1.00 3.36 H new ATOM 0 HB2 LEU B 45 11.061 -14.346 5.742 1.00 3.17 H new ATOM 0 HB3 LEU B 45 10.122 -14.724 7.172 1.00 3.17 H new ATOM 0 HG LEU B 45 13.096 -14.208 6.988 1.00 3.15 H new ATOM 0 HD11 LEU B 45 12.561 -12.426 8.611 1.00 3.11 H new ATOM 0 HD12 LEU B 45 11.643 -12.237 7.098 1.00 3.11 H new ATOM 0 HD13 LEU B 45 10.844 -12.891 8.548 1.00 3.11 H new ATOM 0 HD21 LEU B 45 13.231 -14.672 9.395 1.00 3.47 H new ATOM 0 HD22 LEU B 45 11.542 -15.235 9.377 1.00 3.47 H new ATOM 0 HD23 LEU B 45 12.785 -16.121 8.462 1.00 3.47 H new