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 -22:sc= 1.23 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot -134:sc= 1.24 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= -1.14 K(o=-1.1,f=-5.4!) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.501 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 34:sc= 0.293 USER MOD Single : A 37 LYS NZ :NH3+ 140:sc= 1.26 (180deg=0.937) USER MOD Single : A 42 MET CE :methyl 151:sc= -2.31 (180deg=-4.82!) USER MOD Single : A 46 ASN : amide:sc= -0.0442 X(o=-0.044,f=0) USER MOD Single : B 5 THR OG1 : rot -74:sc= 1.01 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= 0.047 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 19 THR OG1 : rot -140:sc= -0.22 USER MOD Single : B 21 SER OG : rot 153:sc= 0.00535 USER MOD Single : B 37 LYS NZ :NH3+ -109:sc= 1.01 (180deg=-0.31) USER MOD Single : B 42 MET CE :methyl 150:sc= -2.26 (180deg=-4.98!) USER MOD ----------------------------------------------------------------- ATOM 72 N THR A 5 -7.111 0.024 -11.009 1.00 3.14 N ATOM 73 CA THR A 5 -7.023 0.332 -9.601 1.00 3.01 C ATOM 74 C THR A 5 -8.401 0.149 -9.039 1.00 2.85 C ATOM 75 O THR A 5 -9.375 0.161 -9.791 1.00 2.89 O ATOM 76 CB THR A 5 -6.537 1.768 -9.326 1.00 3.29 C ATOM 77 OG1 THR A 5 -7.347 2.720 -10.030 1.00 3.55 O ATOM 78 CG2 THR A 5 -5.081 1.931 -9.724 1.00 3.52 C ATOM 0 HA THR A 5 -6.290 -0.326 -9.136 1.00 3.01 H new ATOM 0 HB THR A 5 -6.628 1.953 -8.256 1.00 3.29 H new ATOM 0 HG1 THR A 5 -7.783 2.280 -10.790 1.00 3.55 H new ATOM 0 HG21 THR A 5 -4.760 2.953 -9.521 1.00 3.52 H new ATOM 0 HG22 THR A 5 -4.467 1.237 -9.150 1.00 3.52 H new ATOM 0 HG23 THR A 5 -4.969 1.720 -10.788 1.00 3.52 H new ATOM 86 N LEU A 6 -8.519 -0.054 -7.750 1.00 2.72 N ATOM 87 CA LEU A 6 -9.842 -0.221 -7.182 1.00 2.62 C ATOM 88 C LEU A 6 -10.708 1.010 -7.454 1.00 2.85 C ATOM 89 O LEU A 6 -11.934 0.930 -7.482 1.00 2.79 O ATOM 90 CB LEU A 6 -9.762 -0.545 -5.707 1.00 2.55 C ATOM 91 CG LEU A 6 -10.226 -1.946 -5.363 1.00 2.31 C ATOM 92 CD1 LEU A 6 -10.429 -2.089 -3.867 1.00 2.37 C ATOM 93 CD2 LEU A 6 -11.501 -2.284 -6.125 1.00 2.25 C ATOM 0 H LEU A 6 -7.744 -0.107 -7.088 1.00 2.72 H new ATOM 0 HA LEU A 6 -10.322 -1.069 -7.670 1.00 2.62 H new ATOM 0 HB2 LEU A 6 -8.732 -0.421 -5.373 1.00 2.55 H new ATOM 0 HB3 LEU A 6 -10.366 0.174 -5.153 1.00 2.55 H new ATOM 0 HG LEU A 6 -9.453 -2.653 -5.664 1.00 2.31 H new ATOM 0 HD11 LEU A 6 -10.762 -3.102 -3.640 1.00 2.37 H new ATOM 0 HD12 LEU A 6 -9.489 -1.892 -3.352 1.00 2.37 H new ATOM 0 HD13 LEU A 6 -11.182 -1.376 -3.532 1.00 2.37 H new ATOM 0 HD21 LEU A 6 -11.822 -3.293 -5.868 1.00 2.25 H new ATOM 0 HD22 LEU A 6 -12.284 -1.575 -5.857 1.00 2.25 H new ATOM 0 HD23 LEU A 6 -11.311 -2.226 -7.197 1.00 2.25 H new ATOM 105 N TYR A 7 -10.041 2.136 -7.671 1.00 3.13 N ATOM 106 CA TYR A 7 -10.708 3.403 -7.989 1.00 3.41 C ATOM 107 C TYR A 7 -11.415 3.298 -9.339 1.00 3.42 C ATOM 108 O TYR A 7 -12.497 3.843 -9.546 1.00 3.50 O ATOM 109 CB TYR A 7 -9.691 4.546 -8.060 1.00 3.74 C ATOM 110 CG TYR A 7 -9.245 5.101 -6.728 1.00 3.86 C ATOM 111 CD1 TYR A 7 -10.133 5.757 -5.881 1.00 3.98 C ATOM 112 CD2 TYR A 7 -7.921 4.989 -6.328 1.00 3.89 C ATOM 113 CE1 TYR A 7 -9.709 6.281 -4.674 1.00 4.16 C ATOM 114 CE2 TYR A 7 -7.490 5.515 -5.129 1.00 4.04 C ATOM 115 CZ TYR A 7 -8.387 6.160 -4.305 1.00 4.20 C ATOM 116 OH TYR A 7 -7.959 6.691 -3.108 1.00 4.39 O ATOM 0 H TYR A 7 -9.024 2.202 -7.633 1.00 3.13 H new ATOM 0 HA TYR A 7 -11.433 3.609 -7.201 1.00 3.41 H new ATOM 0 HB2 TYR A 7 -8.812 4.194 -8.600 1.00 3.74 H new ATOM 0 HB3 TYR A 7 -10.122 5.357 -8.646 1.00 3.74 H new ATOM 0 HD1 TYR A 7 -11.168 5.858 -6.171 1.00 3.98 H new ATOM 0 HD2 TYR A 7 -7.215 4.480 -6.968 1.00 3.89 H new ATOM 0 HE1 TYR A 7 -10.410 6.783 -4.024 1.00 4.16 H new ATOM 0 HE2 TYR A 7 -6.454 5.422 -4.837 1.00 4.04 H new ATOM 0 HH TYR A 7 -7.001 6.519 -2.998 1.00 4.39 H new ATOM 126 N ASP A 8 -10.778 2.556 -10.234 1.00 3.37 N ATOM 127 CA ASP A 8 -11.251 2.348 -11.599 1.00 3.45 C ATOM 128 C ASP A 8 -12.550 1.576 -11.579 1.00 3.21 C ATOM 129 O ASP A 8 -13.521 1.953 -12.236 1.00 3.31 O ATOM 130 CB ASP A 8 -10.185 1.588 -12.412 1.00 3.49 C ATOM 131 CG ASP A 8 -9.125 2.485 -13.020 1.00 3.79 C ATOM 132 OD1 ASP A 8 -9.468 3.262 -13.943 1.00 4.13 O ATOM 133 OD2 ASP A 8 -7.961 2.445 -12.566 1.00 3.72 O ATOM 0 H ASP A 8 -9.903 2.073 -10.030 1.00 3.37 H new ATOM 0 HA ASP A 8 -11.426 3.315 -12.071 1.00 3.45 H new ATOM 0 HB2 ASP A 8 -9.701 0.856 -11.765 1.00 3.49 H new ATOM 0 HB3 ASP A 8 -10.678 1.032 -13.209 1.00 3.49 H new ATOM 138 N VAL A 9 -12.572 0.508 -10.795 1.00 2.91 N ATOM 139 CA VAL A 9 -13.745 -0.324 -10.684 1.00 2.70 C ATOM 140 C VAL A 9 -14.839 0.444 -9.981 1.00 2.72 C ATOM 141 O VAL A 9 -15.996 0.402 -10.366 1.00 2.70 O ATOM 142 CB VAL A 9 -13.432 -1.608 -9.902 1.00 2.43 C ATOM 143 CG1 VAL A 9 -14.680 -2.432 -9.703 1.00 2.28 C ATOM 144 CG2 VAL A 9 -12.372 -2.424 -10.616 1.00 2.45 C ATOM 0 H VAL A 9 -11.782 0.202 -10.226 1.00 2.91 H new ATOM 0 HA VAL A 9 -14.072 -0.602 -11.686 1.00 2.70 H new ATOM 0 HB VAL A 9 -13.049 -1.321 -8.923 1.00 2.43 H new ATOM 0 HG11 VAL A 9 -14.434 -3.337 -9.147 1.00 2.28 H new ATOM 0 HG12 VAL A 9 -15.414 -1.851 -9.145 1.00 2.28 H new ATOM 0 HG13 VAL A 9 -15.095 -2.704 -10.674 1.00 2.28 H new ATOM 0 HG21 VAL A 9 -12.165 -3.330 -10.046 1.00 2.45 H new ATOM 0 HG22 VAL A 9 -12.729 -2.695 -11.610 1.00 2.45 H new ATOM 0 HG23 VAL A 9 -11.459 -1.835 -10.707 1.00 2.45 H new ATOM 154 N ALA A 10 -14.432 1.163 -8.958 1.00 2.80 N ATOM 155 CA ALA A 10 -15.346 1.962 -8.153 1.00 2.91 C ATOM 156 C ALA A 10 -16.092 2.979 -8.998 1.00 3.14 C ATOM 157 O ALA A 10 -17.318 3.091 -8.919 1.00 3.12 O ATOM 158 CB ALA A 10 -14.561 2.648 -7.054 1.00 3.09 C ATOM 0 H ALA A 10 -13.459 1.214 -8.656 1.00 2.80 H new ATOM 0 HA ALA A 10 -16.096 1.304 -7.713 1.00 2.91 H new ATOM 0 HB1 ALA A 10 -15.236 3.249 -6.445 1.00 3.09 H new ATOM 0 HB2 ALA A 10 -14.079 1.897 -6.428 1.00 3.09 H new ATOM 0 HB3 ALA A 10 -13.802 3.292 -7.497 1.00 3.09 H new ATOM 164 N GLU A 11 -15.360 3.680 -9.840 1.00 3.37 N ATOM 165 CA GLU A 11 -15.963 4.692 -10.692 1.00 3.64 C ATOM 166 C GLU A 11 -16.860 4.026 -11.711 1.00 3.52 C ATOM 167 O GLU A 11 -18.016 4.405 -11.895 1.00 3.57 O ATOM 168 CB GLU A 11 -14.900 5.530 -11.400 1.00 3.95 C ATOM 169 CG GLU A 11 -14.228 6.551 -10.502 1.00 4.31 C ATOM 170 CD GLU A 11 -13.439 7.583 -11.283 1.00 4.89 C ATOM 171 OE1 GLU A 11 -13.840 7.907 -12.423 1.00 5.24 O ATOM 172 OE2 GLU A 11 -12.429 8.090 -10.749 1.00 5.23 O ATOM 0 H GLU A 11 -14.352 3.571 -9.955 1.00 3.37 H new ATOM 0 HA GLU A 11 -16.552 5.361 -10.065 1.00 3.64 H new ATOM 0 HB2 GLU A 11 -14.140 4.865 -11.811 1.00 3.95 H new ATOM 0 HB3 GLU A 11 -15.360 6.047 -12.242 1.00 3.95 H new ATOM 0 HG2 GLU A 11 -14.985 7.056 -9.902 1.00 4.31 H new ATOM 0 HG3 GLU A 11 -13.562 6.037 -9.809 1.00 4.31 H new ATOM 179 N TYR A 12 -16.303 3.025 -12.364 1.00 3.40 N ATOM 180 CA TYR A 12 -17.002 2.268 -13.381 1.00 3.35 C ATOM 181 C TYR A 12 -18.249 1.579 -12.819 1.00 3.08 C ATOM 182 O TYR A 12 -19.213 1.338 -13.547 1.00 3.11 O ATOM 183 CB TYR A 12 -16.046 1.239 -13.967 1.00 3.31 C ATOM 184 CG TYR A 12 -16.580 0.520 -15.170 1.00 3.39 C ATOM 185 CD1 TYR A 12 -16.793 1.207 -16.346 1.00 3.70 C ATOM 186 CD2 TYR A 12 -16.880 -0.832 -15.127 1.00 3.19 C ATOM 187 CE1 TYR A 12 -17.291 0.573 -17.461 1.00 3.82 C ATOM 188 CE2 TYR A 12 -17.381 -1.481 -16.235 1.00 3.34 C ATOM 189 CZ TYR A 12 -17.547 -0.841 -17.380 1.00 3.64 C ATOM 190 OH TYR A 12 -18.087 -1.426 -18.505 1.00 3.82 O ATOM 0 H TYR A 12 -15.346 2.713 -12.202 1.00 3.40 H new ATOM 0 HA TYR A 12 -17.339 2.953 -14.159 1.00 3.35 H new ATOM 0 HB2 TYR A 12 -15.115 1.737 -14.239 1.00 3.31 H new ATOM 0 HB3 TYR A 12 -15.802 0.506 -13.198 1.00 3.31 H new ATOM 0 HD1 TYR A 12 -16.565 2.262 -16.393 1.00 3.70 H new ATOM 0 HD2 TYR A 12 -16.719 -1.385 -14.213 1.00 3.19 H new ATOM 0 HE1 TYR A 12 -17.484 1.121 -18.371 1.00 3.82 H new ATOM 0 HE2 TYR A 12 -17.642 -2.527 -16.167 1.00 3.34 H new ATOM 0 HH TYR A 12 -18.831 -2.009 -18.246 1.00 3.82 H new ATOM 200 N ALA A 13 -18.237 1.270 -11.523 1.00 2.87 N ATOM 201 CA ALA A 13 -19.371 0.600 -10.900 1.00 2.66 C ATOM 202 C ALA A 13 -20.406 1.629 -10.483 1.00 2.78 C ATOM 203 O ALA A 13 -21.601 1.345 -10.400 1.00 2.70 O ATOM 204 CB ALA A 13 -18.913 -0.176 -9.688 1.00 2.47 C ATOM 0 H ALA A 13 -17.462 1.472 -10.892 1.00 2.87 H new ATOM 0 HA ALA A 13 -19.813 -0.090 -11.619 1.00 2.66 H new ATOM 0 HB1 ALA A 13 -19.768 -0.673 -9.230 1.00 2.47 H new ATOM 0 HB2 ALA A 13 -18.178 -0.923 -9.990 1.00 2.47 H new ATOM 0 HB3 ALA A 13 -18.461 0.507 -8.968 1.00 2.47 H new ATOM 210 N GLY A 14 -19.918 2.826 -10.213 1.00 3.02 N ATOM 211 CA GLY A 14 -20.777 3.916 -9.825 1.00 3.22 C ATOM 212 C GLY A 14 -20.983 3.934 -8.340 1.00 3.21 C ATOM 213 O GLY A 14 -22.062 4.259 -7.844 1.00 3.28 O ATOM 0 H GLY A 14 -18.927 3.063 -10.257 1.00 3.02 H new ATOM 0 HA2 GLY A 14 -20.339 4.861 -10.147 1.00 3.22 H new ATOM 0 HA3 GLY A 14 -21.739 3.823 -10.328 1.00 3.22 H new ATOM 217 N VAL A 15 -19.931 3.559 -7.642 1.00 3.16 N ATOM 218 CA VAL A 15 -19.940 3.480 -6.192 1.00 3.22 C ATOM 219 C VAL A 15 -18.637 4.012 -5.641 1.00 3.39 C ATOM 220 O VAL A 15 -17.606 3.902 -6.300 1.00 3.33 O ATOM 221 CB VAL A 15 -20.138 2.039 -5.726 1.00 2.96 C ATOM 222 CG1 VAL A 15 -21.574 1.613 -5.911 1.00 2.89 C ATOM 223 CG2 VAL A 15 -19.228 1.137 -6.509 1.00 2.72 C ATOM 0 H VAL A 15 -19.040 3.299 -8.065 1.00 3.16 H new ATOM 0 HA VAL A 15 -20.769 4.083 -5.823 1.00 3.22 H new ATOM 0 HB VAL A 15 -19.897 1.971 -4.665 1.00 2.96 H new ATOM 0 HG11 VAL A 15 -21.695 0.584 -5.573 1.00 2.89 H new ATOM 0 HG12 VAL A 15 -22.225 2.265 -5.328 1.00 2.89 H new ATOM 0 HG13 VAL A 15 -21.841 1.682 -6.965 1.00 2.89 H new ATOM 0 HG21 VAL A 15 -19.366 0.107 -6.180 1.00 2.72 H new ATOM 0 HG22 VAL A 15 -19.465 1.214 -7.570 1.00 2.72 H new ATOM 0 HG23 VAL A 15 -18.192 1.435 -6.346 1.00 2.72 H new ATOM 233 N SER A 16 -18.673 4.625 -4.470 1.00 3.63 N ATOM 234 CA SER A 16 -17.454 5.158 -3.893 1.00 3.82 C ATOM 235 C SER A 16 -16.406 4.065 -3.777 1.00 3.58 C ATOM 236 O SER A 16 -16.719 2.883 -3.621 1.00 3.34 O ATOM 237 CB SER A 16 -17.709 5.800 -2.537 1.00 4.13 C ATOM 238 OG SER A 16 -18.716 6.789 -2.628 1.00 4.34 O ATOM 0 H SER A 16 -19.515 4.764 -3.911 1.00 3.63 H new ATOM 0 HA SER A 16 -17.082 5.936 -4.559 1.00 3.82 H new ATOM 0 HB2 SER A 16 -18.008 5.036 -1.819 1.00 4.13 H new ATOM 0 HB3 SER A 16 -16.788 6.247 -2.163 1.00 4.13 H new ATOM 0 HG SER A 16 -18.864 7.187 -1.745 1.00 4.34 H new ATOM 244 N TYR A 17 -15.172 4.486 -3.866 1.00 3.68 N ATOM 245 CA TYR A 17 -14.027 3.600 -3.795 1.00 3.49 C ATOM 246 C TYR A 17 -14.073 2.698 -2.572 1.00 3.42 C ATOM 247 O TYR A 17 -13.957 1.479 -2.683 1.00 3.16 O ATOM 248 CB TYR A 17 -12.788 4.458 -3.736 1.00 3.71 C ATOM 249 CG TYR A 17 -11.552 3.668 -3.506 1.00 3.56 C ATOM 250 CD1 TYR A 17 -11.026 2.907 -4.522 1.00 3.31 C ATOM 251 CD2 TYR A 17 -10.909 3.687 -2.279 1.00 3.69 C ATOM 252 CE1 TYR A 17 -9.888 2.188 -4.339 1.00 3.18 C ATOM 253 CE2 TYR A 17 -9.761 2.958 -2.083 1.00 3.55 C ATOM 254 CZ TYR A 17 -9.251 2.210 -3.123 1.00 3.28 C ATOM 255 OH TYR A 17 -8.105 1.489 -2.952 1.00 3.16 O ATOM 0 H TYR A 17 -14.924 5.467 -3.992 1.00 3.68 H new ATOM 0 HA TYR A 17 -14.028 2.952 -4.672 1.00 3.49 H new ATOM 0 HB2 TYR A 17 -12.691 5.013 -4.669 1.00 3.71 H new ATOM 0 HB3 TYR A 17 -12.898 5.193 -2.938 1.00 3.71 H new ATOM 0 HD1 TYR A 17 -11.524 2.880 -5.480 1.00 3.31 H new ATOM 0 HD2 TYR A 17 -11.313 4.279 -1.471 1.00 3.69 H new ATOM 0 HE1 TYR A 17 -9.485 1.599 -5.150 1.00 3.18 H new ATOM 0 HE2 TYR A 17 -9.263 2.971 -1.125 1.00 3.55 H new ATOM 0 HH TYR A 17 -7.776 1.610 -2.037 1.00 3.16 H new ATOM 265 N GLN A 18 -14.267 3.312 -1.422 1.00 3.70 N ATOM 266 CA GLN A 18 -14.322 2.588 -0.161 1.00 3.76 C ATOM 267 C GLN A 18 -15.468 1.572 -0.141 1.00 3.60 C ATOM 268 O GLN A 18 -15.407 0.575 0.578 1.00 3.59 O ATOM 269 CB GLN A 18 -14.446 3.583 0.993 1.00 4.16 C ATOM 270 CG GLN A 18 -13.149 3.789 1.759 1.00 4.57 C ATOM 271 CD GLN A 18 -12.287 4.889 1.162 1.00 5.01 C ATOM 272 OE1 GLN A 18 -12.376 5.189 -0.025 1.00 5.50 O ATOM 273 NE2 GLN A 18 -11.438 5.490 1.980 1.00 5.22 N ATOM 0 H GLN A 18 -14.391 4.320 -1.332 1.00 3.70 H new ATOM 0 HA GLN A 18 -13.398 2.022 -0.046 1.00 3.76 H new ATOM 0 HB2 GLN A 18 -14.783 4.542 0.600 1.00 4.16 H new ATOM 0 HB3 GLN A 18 -15.214 3.233 1.683 1.00 4.16 H new ATOM 0 HG2 GLN A 18 -13.379 4.035 2.796 1.00 4.57 H new ATOM 0 HG3 GLN A 18 -12.585 2.856 1.770 1.00 4.57 H new ATOM 0 HE21 GLN A 18 -11.392 5.214 2.961 1.00 5.22 H new ATOM 0 HE22 GLN A 18 -10.829 6.230 1.630 1.00 5.22 H new ATOM 282 N THR A 19 -16.501 1.818 -0.944 1.00 3.52 N ATOM 283 CA THR A 19 -17.637 0.919 -1.031 1.00 3.39 C ATOM 284 C THR A 19 -17.205 -0.420 -1.609 1.00 3.07 C ATOM 285 O THR A 19 -17.296 -1.452 -0.947 1.00 3.08 O ATOM 286 CB THR A 19 -18.748 1.532 -1.911 1.00 3.36 C ATOM 287 OG1 THR A 19 -18.927 2.908 -1.557 1.00 3.65 O ATOM 288 CG2 THR A 19 -20.057 0.786 -1.752 1.00 3.31 C ATOM 0 H THR A 19 -16.569 2.639 -1.545 1.00 3.52 H new ATOM 0 HA THR A 19 -18.029 0.765 -0.026 1.00 3.39 H new ATOM 0 HB THR A 19 -18.443 1.451 -2.954 1.00 3.36 H new ATOM 0 HG1 THR A 19 -19.630 3.301 -2.115 1.00 3.65 H new ATOM 0 HG21 THR A 19 -20.816 1.244 -2.386 1.00 3.31 H new ATOM 0 HG22 THR A 19 -19.920 -0.255 -2.045 1.00 3.31 H new ATOM 0 HG23 THR A 19 -20.377 0.831 -0.711 1.00 3.31 H new ATOM 296 N VAL A 20 -16.711 -0.388 -2.836 1.00 2.85 N ATOM 297 CA VAL A 20 -16.264 -1.592 -3.515 1.00 2.58 C ATOM 298 C VAL A 20 -14.996 -2.150 -2.876 1.00 2.57 C ATOM 299 O VAL A 20 -14.748 -3.356 -2.914 1.00 2.46 O ATOM 300 CB VAL A 20 -16.114 -1.367 -5.041 1.00 2.42 C ATOM 301 CG1 VAL A 20 -16.442 0.064 -5.408 1.00 2.61 C ATOM 302 CG2 VAL A 20 -14.745 -1.717 -5.578 1.00 2.31 C ATOM 0 H VAL A 20 -16.609 0.466 -3.385 1.00 2.85 H new ATOM 0 HA VAL A 20 -17.037 -2.350 -3.392 1.00 2.58 H new ATOM 0 HB VAL A 20 -16.825 -2.050 -5.506 1.00 2.42 H new ATOM 0 HG11 VAL A 20 -16.330 0.199 -6.484 1.00 2.61 H new ATOM 0 HG12 VAL A 20 -17.469 0.287 -5.119 1.00 2.61 H new ATOM 0 HG13 VAL A 20 -15.764 0.738 -4.885 1.00 2.61 H new ATOM 0 HG21 VAL A 20 -14.718 -1.533 -6.652 1.00 2.31 H new ATOM 0 HG22 VAL A 20 -13.993 -1.101 -5.085 1.00 2.31 H new ATOM 0 HG23 VAL A 20 -14.536 -2.769 -5.385 1.00 2.31 H new ATOM 312 N SER A 21 -14.193 -1.268 -2.297 1.00 2.73 N ATOM 313 CA SER A 21 -12.981 -1.685 -1.606 1.00 2.74 C ATOM 314 C SER A 21 -13.354 -2.659 -0.489 1.00 2.85 C ATOM 315 O SER A 21 -12.718 -3.703 -0.314 1.00 2.78 O ATOM 316 CB SER A 21 -12.242 -0.469 -1.032 1.00 2.97 C ATOM 317 OG SER A 21 -11.018 -0.843 -0.419 1.00 3.19 O ATOM 0 H SER A 21 -14.358 -0.262 -2.292 1.00 2.73 H new ATOM 0 HA SER A 21 -12.315 -2.180 -2.312 1.00 2.74 H new ATOM 0 HB2 SER A 21 -12.046 0.248 -1.829 1.00 2.97 H new ATOM 0 HB3 SER A 21 -12.877 0.032 -0.302 1.00 2.97 H new ATOM 0 HG SER A 21 -10.572 -0.045 -0.065 1.00 3.19 H new ATOM 323 N ARG A 22 -14.414 -2.321 0.244 1.00 3.06 N ATOM 324 CA ARG A 22 -14.898 -3.162 1.327 1.00 3.25 C ATOM 325 C ARG A 22 -15.517 -4.426 0.747 1.00 3.12 C ATOM 326 O ARG A 22 -15.552 -5.463 1.392 1.00 3.25 O ATOM 327 CB ARG A 22 -15.931 -2.414 2.190 1.00 3.54 C ATOM 328 CG ARG A 22 -17.379 -2.763 1.858 1.00 3.73 C ATOM 329 CD ARG A 22 -18.341 -2.349 2.959 1.00 3.83 C ATOM 330 NE ARG A 22 -18.013 -2.970 4.244 1.00 3.92 N ATOM 331 CZ ARG A 22 -18.801 -2.929 5.322 1.00 4.17 C ATOM 332 NH1 ARG A 22 -19.971 -2.298 5.278 1.00 4.31 N ATOM 333 NH2 ARG A 22 -18.412 -3.531 6.440 1.00 4.44 N ATOM 0 H ARG A 22 -14.953 -1.466 0.103 1.00 3.06 H new ATOM 0 HA ARG A 22 -14.056 -3.426 1.966 1.00 3.25 H new ATOM 0 HB2 ARG A 22 -15.744 -2.639 3.240 1.00 3.54 H new ATOM 0 HB3 ARG A 22 -15.787 -1.341 2.064 1.00 3.54 H new ATOM 0 HG2 ARG A 22 -17.664 -2.273 0.927 1.00 3.73 H new ATOM 0 HG3 ARG A 22 -17.462 -3.837 1.691 1.00 3.73 H new ATOM 0 HD2 ARG A 22 -18.322 -1.264 3.066 1.00 3.83 H new ATOM 0 HD3 ARG A 22 -19.357 -2.623 2.674 1.00 3.83 H new ATOM 0 HE ARG A 22 -17.125 -3.466 4.321 1.00 3.92 H new ATOM 0 HH11 ARG A 22 -20.272 -1.841 4.417 1.00 4.31 H new ATOM 0 HH12 ARG A 22 -20.567 -2.271 6.105 1.00 4.31 H new ATOM 0 HH21 ARG A 22 -17.517 -4.020 6.471 1.00 4.44 H new ATOM 0 HH22 ARG A 22 -19.008 -3.504 7.267 1.00 4.44 H new ATOM 347 N VAL A 23 -15.999 -4.310 -0.481 1.00 2.91 N ATOM 348 CA VAL A 23 -16.642 -5.405 -1.180 1.00 2.82 C ATOM 349 C VAL A 23 -15.642 -6.512 -1.473 1.00 2.72 C ATOM 350 O VAL A 23 -15.872 -7.678 -1.161 1.00 2.86 O ATOM 351 CB VAL A 23 -17.270 -4.902 -2.503 1.00 2.62 C ATOM 352 CG1 VAL A 23 -17.690 -6.056 -3.386 1.00 2.56 C ATOM 353 CG2 VAL A 23 -18.454 -3.978 -2.234 1.00 2.76 C ATOM 0 H VAL A 23 -15.953 -3.446 -1.022 1.00 2.91 H new ATOM 0 HA VAL A 23 -17.430 -5.804 -0.541 1.00 2.82 H new ATOM 0 HB VAL A 23 -16.505 -4.333 -3.031 1.00 2.62 H new ATOM 0 HG11 VAL A 23 -18.127 -5.669 -4.307 1.00 2.56 H new ATOM 0 HG12 VAL A 23 -16.819 -6.666 -3.626 1.00 2.56 H new ATOM 0 HG13 VAL A 23 -18.427 -6.665 -2.863 1.00 2.56 H new ATOM 0 HG21 VAL A 23 -18.875 -3.640 -3.181 1.00 2.76 H new ATOM 0 HG22 VAL A 23 -19.215 -4.517 -1.670 1.00 2.76 H new ATOM 0 HG23 VAL A 23 -18.119 -3.115 -1.658 1.00 2.76 H new ATOM 363 N VAL A 24 -14.521 -6.115 -2.050 1.00 2.54 N ATOM 364 CA VAL A 24 -13.458 -7.038 -2.409 1.00 2.46 C ATOM 365 C VAL A 24 -12.822 -7.694 -1.177 1.00 2.68 C ATOM 366 O VAL A 24 -12.241 -8.778 -1.274 1.00 2.72 O ATOM 367 CB VAL A 24 -12.382 -6.297 -3.255 1.00 2.28 C ATOM 368 CG1 VAL A 24 -10.969 -6.727 -2.892 1.00 2.42 C ATOM 369 CG2 VAL A 24 -12.638 -6.512 -4.742 1.00 2.15 C ATOM 0 H VAL A 24 -14.322 -5.142 -2.283 1.00 2.54 H new ATOM 0 HA VAL A 24 -13.897 -7.840 -3.003 1.00 2.46 H new ATOM 0 HB VAL A 24 -12.464 -5.234 -3.027 1.00 2.28 H new ATOM 0 HG11 VAL A 24 -10.253 -6.183 -3.508 1.00 2.42 H new ATOM 0 HG12 VAL A 24 -10.781 -6.509 -1.841 1.00 2.42 H new ATOM 0 HG13 VAL A 24 -10.858 -7.797 -3.066 1.00 2.42 H new ATOM 0 HG21 VAL A 24 -11.878 -5.988 -5.322 1.00 2.15 H new ATOM 0 HG22 VAL A 24 -12.596 -7.577 -4.968 1.00 2.15 H new ATOM 0 HG23 VAL A 24 -13.623 -6.124 -5.001 1.00 2.15 H new ATOM 508 N THR A 34 -25.317 -3.081 -5.819 1.00 2.54 N ATOM 509 CA THR A 34 -24.003 -2.550 -5.543 1.00 2.50 C ATOM 510 C THR A 34 -22.920 -3.578 -5.792 1.00 2.40 C ATOM 511 O THR A 34 -21.933 -3.291 -6.460 1.00 2.28 O ATOM 512 CB THR A 34 -23.897 -2.079 -4.097 1.00 2.73 C ATOM 513 OG1 THR A 34 -25.062 -1.318 -3.756 1.00 2.86 O ATOM 514 CG2 THR A 34 -22.642 -1.250 -3.925 1.00 2.75 C ATOM 0 HA THR A 34 -23.860 -1.708 -6.220 1.00 2.50 H new ATOM 0 HB THR A 34 -23.837 -2.939 -3.430 1.00 2.73 H new ATOM 0 HG1 THR A 34 -25.841 -1.684 -4.225 1.00 2.86 H new ATOM 0 HG21 THR A 34 -22.567 -0.914 -2.891 1.00 2.75 H new ATOM 0 HG22 THR A 34 -21.770 -1.854 -4.174 1.00 2.75 H new ATOM 0 HG23 THR A 34 -22.684 -0.384 -4.586 1.00 2.75 H new ATOM 522 N ARG A 35 -23.124 -4.786 -5.289 1.00 2.51 N ATOM 523 CA ARG A 35 -22.130 -5.825 -5.444 1.00 2.50 C ATOM 524 C ARG A 35 -22.028 -6.212 -6.905 1.00 2.38 C ATOM 525 O ARG A 35 -20.946 -6.451 -7.419 1.00 2.33 O ATOM 526 CB ARG A 35 -22.478 -7.042 -4.588 1.00 2.77 C ATOM 527 CG ARG A 35 -22.209 -6.833 -3.110 1.00 2.94 C ATOM 528 CD ARG A 35 -22.639 -8.036 -2.290 1.00 3.35 C ATOM 529 NE ARG A 35 -23.902 -7.801 -1.587 1.00 3.39 N ATOM 530 CZ ARG A 35 -24.405 -8.631 -0.673 1.00 3.73 C ATOM 531 NH1 ARG A 35 -23.764 -9.755 -0.378 1.00 4.16 N ATOM 532 NH2 ARG A 35 -25.541 -8.335 -0.053 1.00 3.92 N ATOM 0 H ARG A 35 -23.961 -5.065 -4.776 1.00 2.51 H new ATOM 0 HA ARG A 35 -21.166 -5.446 -5.106 1.00 2.50 H new ATOM 0 HB2 ARG A 35 -23.531 -7.286 -4.727 1.00 2.77 H new ATOM 0 HB3 ARG A 35 -21.903 -7.900 -4.937 1.00 2.77 H new ATOM 0 HG2 ARG A 35 -21.146 -6.647 -2.955 1.00 2.94 H new ATOM 0 HG3 ARG A 35 -22.741 -5.947 -2.764 1.00 2.94 H new ATOM 0 HD2 ARG A 35 -22.745 -8.901 -2.945 1.00 3.35 H new ATOM 0 HD3 ARG A 35 -21.861 -8.277 -1.566 1.00 3.35 H new ATOM 0 HE ARG A 35 -24.426 -6.955 -1.809 1.00 3.39 H new ATOM 0 HH11 ARG A 35 -22.889 -9.982 -0.850 1.00 4.16 H new ATOM 0 HH12 ARG A 35 -24.147 -10.392 0.321 1.00 4.16 H new ATOM 0 HH21 ARG A 35 -26.033 -7.469 -0.275 1.00 3.92 H new ATOM 0 HH22 ARG A 35 -25.922 -8.973 0.646 1.00 3.92 H new ATOM 546 N GLU A 36 -23.172 -6.232 -7.564 1.00 2.39 N ATOM 547 CA GLU A 36 -23.243 -6.576 -8.972 1.00 2.38 C ATOM 548 C GLU A 36 -22.580 -5.494 -9.809 1.00 2.27 C ATOM 549 O GLU A 36 -22.018 -5.769 -10.862 1.00 2.33 O ATOM 550 CB GLU A 36 -24.695 -6.778 -9.405 1.00 2.47 C ATOM 551 CG GLU A 36 -25.454 -7.756 -8.522 1.00 2.59 C ATOM 552 CD GLU A 36 -26.688 -8.325 -9.205 1.00 3.03 C ATOM 553 OE1 GLU A 36 -26.544 -9.255 -10.027 1.00 3.21 O ATOM 554 OE2 GLU A 36 -27.811 -7.844 -8.916 1.00 3.55 O ATOM 0 H GLU A 36 -24.074 -6.011 -7.141 1.00 2.39 H new ATOM 0 HA GLU A 36 -22.709 -7.513 -9.129 1.00 2.38 H new ATOM 0 HB2 GLU A 36 -25.207 -5.816 -9.394 1.00 2.47 H new ATOM 0 HB3 GLU A 36 -24.714 -7.138 -10.434 1.00 2.47 H new ATOM 0 HG2 GLU A 36 -24.791 -8.573 -8.238 1.00 2.59 H new ATOM 0 HG3 GLU A 36 -25.752 -7.253 -7.602 1.00 2.59 H new ATOM 561 N LYS A 37 -22.638 -4.261 -9.320 1.00 2.21 N ATOM 562 CA LYS A 37 -22.041 -3.137 -10.016 1.00 2.23 C ATOM 563 C LYS A 37 -20.531 -3.195 -9.886 1.00 2.19 C ATOM 564 O LYS A 37 -19.816 -3.058 -10.876 1.00 2.26 O ATOM 565 CB LYS A 37 -22.578 -1.810 -9.476 1.00 2.31 C ATOM 566 CG LYS A 37 -23.656 -1.193 -10.354 1.00 2.44 C ATOM 567 CD LYS A 37 -24.787 -0.602 -9.527 1.00 2.48 C ATOM 568 CE LYS A 37 -24.319 0.567 -8.673 1.00 2.57 C ATOM 569 NZ LYS A 37 -24.129 1.806 -9.478 1.00 2.84 N ATOM 0 H LYS A 37 -23.095 -4.018 -8.441 1.00 2.21 H new ATOM 0 HA LYS A 37 -22.309 -3.199 -11.071 1.00 2.23 H new ATOM 0 HB2 LYS A 37 -22.981 -1.970 -8.476 1.00 2.31 H new ATOM 0 HB3 LYS A 37 -21.752 -1.105 -9.378 1.00 2.31 H new ATOM 0 HG2 LYS A 37 -23.216 -0.414 -10.977 1.00 2.44 H new ATOM 0 HG3 LYS A 37 -24.056 -1.952 -11.027 1.00 2.44 H new ATOM 0 HD2 LYS A 37 -25.585 -0.269 -10.190 1.00 2.48 H new ATOM 0 HD3 LYS A 37 -25.208 -1.375 -8.884 1.00 2.48 H new ATOM 0 HE2 LYS A 37 -25.048 0.755 -7.885 1.00 2.57 H new ATOM 0 HE3 LYS A 37 -23.381 0.305 -8.183 1.00 2.57 H new ATOM 0 HZ1 LYS A 37 -24.474 2.626 -8.939 1.00 2.84 H new ATOM 0 HZ2 LYS A 37 -23.118 1.931 -9.690 1.00 2.84 H new ATOM 0 HZ3 LYS A 37 -24.662 1.727 -10.368 1.00 2.84 H new ATOM 583 N VAL A 38 -20.049 -3.409 -8.663 1.00 2.13 N ATOM 584 CA VAL A 38 -18.611 -3.508 -8.429 1.00 2.10 C ATOM 585 C VAL A 38 -18.076 -4.736 -9.169 1.00 2.10 C ATOM 586 O VAL A 38 -17.049 -4.669 -9.842 1.00 2.14 O ATOM 587 CB VAL A 38 -18.275 -3.581 -6.924 1.00 2.11 C ATOM 588 CG1 VAL A 38 -19.088 -2.556 -6.152 1.00 2.26 C ATOM 589 CG2 VAL A 38 -18.494 -4.966 -6.361 1.00 2.12 C ATOM 0 H VAL A 38 -20.626 -3.516 -7.828 1.00 2.13 H new ATOM 0 HA VAL A 38 -18.130 -2.607 -8.810 1.00 2.10 H new ATOM 0 HB VAL A 38 -17.215 -3.351 -6.813 1.00 2.11 H new ATOM 0 HG11 VAL A 38 -18.841 -2.619 -5.092 1.00 2.26 H new ATOM 0 HG12 VAL A 38 -18.857 -1.556 -6.520 1.00 2.26 H new ATOM 0 HG13 VAL A 38 -20.151 -2.756 -6.289 1.00 2.26 H new ATOM 0 HG21 VAL A 38 -18.245 -4.971 -5.300 1.00 2.12 H new ATOM 0 HG22 VAL A 38 -19.538 -5.250 -6.490 1.00 2.12 H new ATOM 0 HG23 VAL A 38 -17.857 -5.677 -6.886 1.00 2.12 H new ATOM 599 N GLU A 39 -18.808 -5.845 -9.043 1.00 2.16 N ATOM 600 CA GLU A 39 -18.476 -7.099 -9.707 1.00 2.30 C ATOM 601 C GLU A 39 -18.412 -6.880 -11.202 1.00 2.42 C ATOM 602 O GLU A 39 -17.452 -7.283 -11.853 1.00 2.56 O ATOM 603 CB GLU A 39 -19.518 -8.177 -9.399 1.00 2.46 C ATOM 604 CG GLU A 39 -19.096 -9.164 -8.323 1.00 2.53 C ATOM 605 CD GLU A 39 -19.998 -10.388 -8.284 1.00 2.89 C ATOM 606 OE1 GLU A 39 -20.129 -11.072 -9.328 1.00 3.12 O ATOM 607 OE2 GLU A 39 -20.592 -10.669 -7.221 1.00 3.27 O ATOM 0 H GLU A 39 -19.652 -5.894 -8.473 1.00 2.16 H new ATOM 0 HA GLU A 39 -17.508 -7.435 -9.336 1.00 2.30 H new ATOM 0 HB2 GLU A 39 -20.444 -7.693 -9.089 1.00 2.46 H new ATOM 0 HB3 GLU A 39 -19.737 -8.727 -10.314 1.00 2.46 H new ATOM 0 HG2 GLU A 39 -18.068 -9.478 -8.503 1.00 2.53 H new ATOM 0 HG3 GLU A 39 -19.114 -8.670 -7.351 1.00 2.53 H new ATOM 614 N ALA A 40 -19.442 -6.235 -11.744 1.00 2.42 N ATOM 615 CA ALA A 40 -19.473 -5.944 -13.162 1.00 2.60 C ATOM 616 C ALA A 40 -18.275 -5.105 -13.523 1.00 2.65 C ATOM 617 O ALA A 40 -17.472 -5.497 -14.353 1.00 2.86 O ATOM 618 CB ALA A 40 -20.741 -5.206 -13.563 1.00 2.61 C ATOM 0 H ALA A 40 -20.256 -5.909 -11.223 1.00 2.42 H new ATOM 0 HA ALA A 40 -19.454 -6.892 -13.699 1.00 2.60 H new ATOM 0 HB1 ALA A 40 -20.723 -5.008 -14.635 1.00 2.61 H new ATOM 0 HB2 ALA A 40 -21.610 -5.818 -13.322 1.00 2.61 H new ATOM 0 HB3 ALA A 40 -20.800 -4.263 -13.020 1.00 2.61 H new ATOM 624 N ALA A 41 -18.129 -3.978 -12.840 1.00 2.52 N ATOM 625 CA ALA A 41 -17.037 -3.066 -13.106 1.00 2.63 C ATOM 626 C ALA A 41 -15.677 -3.746 -13.125 1.00 2.66 C ATOM 627 O ALA A 41 -14.927 -3.603 -14.085 1.00 2.89 O ATOM 628 CB ALA A 41 -17.044 -1.975 -12.075 1.00 2.54 C ATOM 0 H ALA A 41 -18.758 -3.677 -12.096 1.00 2.52 H new ATOM 0 HA ALA A 41 -17.194 -2.658 -14.105 1.00 2.63 H new ATOM 0 HB1 ALA A 41 -16.223 -1.285 -12.270 1.00 2.54 H new ATOM 0 HB2 ALA A 41 -17.990 -1.436 -12.122 1.00 2.54 H new ATOM 0 HB3 ALA A 41 -16.923 -2.411 -11.083 1.00 2.54 H new ATOM 634 N MET A 42 -15.366 -4.504 -12.087 1.00 2.47 N ATOM 635 CA MET A 42 -14.087 -5.189 -12.026 1.00 2.49 C ATOM 636 C MET A 42 -13.994 -6.235 -13.128 1.00 2.73 C ATOM 637 O MET A 42 -12.926 -6.482 -13.659 1.00 2.88 O ATOM 638 CB MET A 42 -13.833 -5.818 -10.653 1.00 2.29 C ATOM 639 CG MET A 42 -14.881 -6.809 -10.215 1.00 2.26 C ATOM 640 SD MET A 42 -14.700 -7.268 -8.487 1.00 2.15 S ATOM 641 CE MET A 42 -14.820 -5.647 -7.745 1.00 2.02 C ATOM 0 H MET A 42 -15.975 -4.659 -11.283 1.00 2.47 H new ATOM 0 HA MET A 42 -13.308 -4.443 -12.182 1.00 2.49 H new ATOM 0 HB2 MET A 42 -12.864 -6.317 -10.670 1.00 2.29 H new ATOM 0 HB3 MET A 42 -13.770 -5.023 -9.910 1.00 2.29 H new ATOM 0 HG2 MET A 42 -15.871 -6.382 -10.374 1.00 2.26 H new ATOM 0 HG3 MET A 42 -14.816 -7.703 -10.835 1.00 2.26 H new ATOM 0 HE1 MET A 42 -15.237 -5.736 -6.742 1.00 2.02 H new ATOM 0 HE2 MET A 42 -13.828 -5.199 -7.687 1.00 2.02 H new ATOM 0 HE3 MET A 42 -15.469 -5.016 -8.353 1.00 2.02 H new ATOM 651 N ALA A 43 -15.126 -6.830 -13.480 1.00 2.80 N ATOM 652 CA ALA A 43 -15.150 -7.877 -14.497 1.00 3.09 C ATOM 653 C ALA A 43 -14.901 -7.307 -15.884 1.00 3.36 C ATOM 654 O ALA A 43 -14.128 -7.860 -16.667 1.00 3.60 O ATOM 655 CB ALA A 43 -16.472 -8.630 -14.467 1.00 3.15 C ATOM 0 H ALA A 43 -16.037 -6.608 -13.079 1.00 2.80 H new ATOM 0 HA ALA A 43 -14.345 -8.575 -14.268 1.00 3.09 H new ATOM 0 HB1 ALA A 43 -16.467 -9.405 -15.233 1.00 3.15 H new ATOM 0 HB2 ALA A 43 -16.607 -9.089 -13.488 1.00 3.15 H new ATOM 0 HB3 ALA A 43 -17.290 -7.936 -14.659 1.00 3.15 H new ATOM 661 N GLU A 44 -15.555 -6.192 -16.176 1.00 3.34 N ATOM 662 CA GLU A 44 -15.429 -5.543 -17.471 1.00 3.63 C ATOM 663 C GLU A 44 -14.044 -4.943 -17.641 1.00 3.73 C ATOM 664 O GLU A 44 -13.430 -5.052 -18.702 1.00 4.02 O ATOM 665 CB GLU A 44 -16.487 -4.457 -17.609 1.00 3.61 C ATOM 666 CG GLU A 44 -17.832 -4.855 -17.040 1.00 3.44 C ATOM 667 CD GLU A 44 -18.989 -4.651 -17.997 1.00 3.74 C ATOM 668 OE1 GLU A 44 -19.554 -3.538 -18.025 1.00 3.86 O ATOM 669 OE2 GLU A 44 -19.323 -5.599 -18.739 1.00 4.09 O ATOM 0 H GLU A 44 -16.182 -5.716 -15.528 1.00 3.34 H new ATOM 0 HA GLU A 44 -15.576 -6.292 -18.249 1.00 3.63 H new ATOM 0 HB2 GLU A 44 -16.140 -3.555 -17.105 1.00 3.61 H new ATOM 0 HB3 GLU A 44 -16.606 -4.207 -18.663 1.00 3.61 H new ATOM 0 HG2 GLU A 44 -17.796 -5.905 -16.748 1.00 3.44 H new ATOM 0 HG3 GLU A 44 -18.017 -4.278 -16.134 1.00 3.44 H new ATOM 676 N LEU A 45 -13.560 -4.297 -16.588 1.00 3.50 N ATOM 677 CA LEU A 45 -12.232 -3.689 -16.614 1.00 3.59 C ATOM 678 C LEU A 45 -11.159 -4.734 -16.345 1.00 3.56 C ATOM 679 O LEU A 45 -9.970 -4.413 -16.306 1.00 3.63 O ATOM 680 CB LEU A 45 -12.112 -2.576 -15.569 1.00 3.41 C ATOM 681 CG LEU A 45 -13.309 -1.636 -15.450 1.00 3.38 C ATOM 682 CD1 LEU A 45 -12.950 -0.435 -14.591 1.00 3.36 C ATOM 683 CD2 LEU A 45 -13.802 -1.207 -16.824 1.00 3.71 C ATOM 0 H LEU A 45 -14.063 -4.180 -15.708 1.00 3.50 H new ATOM 0 HA LEU A 45 -12.090 -3.263 -17.607 1.00 3.59 H new ATOM 0 HB2 LEU A 45 -11.939 -3.036 -14.596 1.00 3.41 H new ATOM 0 HB3 LEU A 45 -11.229 -1.980 -15.802 1.00 3.41 H new ATOM 0 HG LEU A 45 -14.125 -2.171 -14.963 1.00 3.38 H new ATOM 0 HD11 LEU A 45 -13.812 0.228 -14.514 1.00 3.36 H new ATOM 0 HD12 LEU A 45 -12.662 -0.773 -13.596 1.00 3.36 H new ATOM 0 HD13 LEU A 45 -12.118 0.103 -15.047 1.00 3.36 H new ATOM 0 HD21 LEU A 45 -14.655 -0.538 -16.712 1.00 3.71 H new ATOM 0 HD22 LEU A 45 -13.002 -0.689 -17.352 1.00 3.71 H new ATOM 0 HD23 LEU A 45 -14.103 -2.086 -17.393 1.00 3.71 H new ATOM 695 N ASN A 46 -11.598 -5.977 -16.149 1.00 3.49 N ATOM 696 CA ASN A 46 -10.714 -7.112 -15.857 1.00 3.50 C ATOM 697 C ASN A 46 -10.221 -7.033 -14.414 1.00 3.19 C ATOM 698 O ASN A 46 -10.397 -7.978 -13.649 1.00 3.08 O ATOM 699 CB ASN A 46 -9.536 -7.177 -16.835 1.00 3.80 C ATOM 700 CG ASN A 46 -8.697 -8.433 -16.666 1.00 3.84 C ATOM 701 OD1 ASN A 46 -8.938 -9.447 -17.320 1.00 4.18 O ATOM 702 ND2 ASN A 46 -7.702 -8.375 -15.793 1.00 3.81 N ATOM 0 H ASN A 46 -12.585 -6.230 -16.188 1.00 3.49 H new ATOM 0 HA ASN A 46 -11.288 -8.030 -15.984 1.00 3.50 H new ATOM 0 HB2 ASN A 46 -9.915 -7.134 -17.856 1.00 3.80 H new ATOM 0 HB3 ASN A 46 -8.903 -6.301 -16.693 1.00 3.80 H new ATOM 0 HD21 ASN A 46 -7.105 -9.189 -15.645 1.00 3.81 H new ATOM 0 HD22 ASN A 46 -7.533 -7.516 -15.269 1.00 3.81 H new ATOM 1030 N THR B 5 5.881 -9.715 4.619 1.00 2.76 N ATOM 1031 CA THR B 5 6.008 -8.410 4.008 1.00 2.63 C ATOM 1032 C THR B 5 7.469 -8.193 3.759 1.00 2.52 C ATOM 1033 O THR B 5 8.298 -8.829 4.406 1.00 2.57 O ATOM 1034 CB THR B 5 5.487 -7.260 4.893 1.00 2.87 C ATOM 1035 OG1 THR B 5 6.068 -7.327 6.201 1.00 3.17 O ATOM 1036 CG2 THR B 5 3.976 -7.278 4.996 1.00 2.93 C ATOM 0 HA THR B 5 5.406 -8.398 3.099 1.00 2.63 H new ATOM 0 HB THR B 5 5.783 -6.324 4.420 1.00 2.87 H new ATOM 0 HG1 THR B 5 5.663 -8.066 6.701 1.00 3.17 H new ATOM 0 HG21 THR B 5 3.644 -6.454 5.627 1.00 2.93 H new ATOM 0 HG22 THR B 5 3.542 -7.171 4.002 1.00 2.93 H new ATOM 0 HG23 THR B 5 3.652 -8.223 5.433 1.00 2.93 H new ATOM 1044 N LEU B 6 7.819 -7.343 2.824 1.00 2.40 N ATOM 1045 CA LEU B 6 9.231 -7.105 2.604 1.00 2.35 C ATOM 1046 C LEU B 6 9.848 -6.539 3.884 1.00 2.56 C ATOM 1047 O LEU B 6 11.051 -6.629 4.110 1.00 2.56 O ATOM 1048 CB LEU B 6 9.462 -6.211 1.407 1.00 2.33 C ATOM 1049 CG LEU B 6 10.253 -6.846 0.281 1.00 2.21 C ATOM 1050 CD1 LEU B 6 10.691 -5.794 -0.721 1.00 2.35 C ATOM 1051 CD2 LEU B 6 11.451 -7.609 0.827 1.00 2.15 C ATOM 0 H LEU B 6 7.179 -6.822 2.224 1.00 2.40 H new ATOM 0 HA LEU B 6 9.726 -8.048 2.371 1.00 2.35 H new ATOM 0 HB2 LEU B 6 8.495 -5.892 1.018 1.00 2.33 H new ATOM 0 HB3 LEU B 6 9.984 -5.313 1.737 1.00 2.33 H new ATOM 0 HG LEU B 6 9.607 -7.558 -0.233 1.00 2.21 H new ATOM 0 HD11 LEU B 6 11.258 -6.268 -1.522 1.00 2.35 H new ATOM 0 HD12 LEU B 6 9.813 -5.302 -1.139 1.00 2.35 H new ATOM 0 HD13 LEU B 6 11.318 -5.055 -0.222 1.00 2.35 H new ATOM 0 HD21 LEU B 6 12.004 -8.057 0.001 1.00 2.15 H new ATOM 0 HD22 LEU B 6 12.102 -6.924 1.371 1.00 2.15 H new ATOM 0 HD23 LEU B 6 11.106 -8.394 1.500 1.00 2.15 H new ATOM 1063 N TYR B 7 8.979 -5.971 4.715 1.00 2.79 N ATOM 1064 CA TYR B 7 9.351 -5.420 6.016 1.00 3.08 C ATOM 1065 C TYR B 7 9.859 -6.539 6.928 1.00 3.12 C ATOM 1066 O TYR B 7 10.826 -6.383 7.668 1.00 3.25 O ATOM 1067 CB TYR B 7 8.126 -4.803 6.684 1.00 3.33 C ATOM 1068 CG TYR B 7 8.008 -3.300 6.621 1.00 3.53 C ATOM 1069 CD1 TYR B 7 9.160 -2.542 6.496 1.00 3.59 C ATOM 1070 CD2 TYR B 7 6.777 -2.635 6.637 1.00 3.70 C ATOM 1071 CE1 TYR B 7 9.103 -1.171 6.379 1.00 3.84 C ATOM 1072 CE2 TYR B 7 6.718 -1.262 6.530 1.00 3.93 C ATOM 1073 CZ TYR B 7 7.698 -0.541 6.621 1.00 4.03 C ATOM 1074 OH TYR B 7 7.817 0.833 6.266 1.00 4.28 O ATOM 0 H TYR B 7 7.986 -5.879 4.502 1.00 2.79 H new ATOM 0 HA TYR B 7 10.126 -4.669 5.863 1.00 3.08 H new ATOM 0 HB2 TYR B 7 7.235 -5.234 6.227 1.00 3.33 H new ATOM 0 HB3 TYR B 7 8.123 -5.101 7.732 1.00 3.33 H new ATOM 0 HD1 TYR B 7 10.121 -3.035 6.490 1.00 3.59 H new ATOM 0 HD2 TYR B 7 5.864 -3.203 6.734 1.00 3.70 H new ATOM 0 HE1 TYR B 7 9.970 -0.575 6.137 1.00 3.84 H new ATOM 0 HE2 TYR B 7 5.756 -0.802 6.357 1.00 3.93 H new ATOM 0 HH TYR B 7 6.956 1.281 6.399 1.00 4.28 H new ATOM 1084 N ASP B 8 9.169 -7.672 6.833 1.00 3.03 N ATOM 1085 CA ASP B 8 9.447 -8.872 7.619 1.00 3.14 C ATOM 1086 C ASP B 8 10.837 -9.377 7.305 1.00 2.96 C ATOM 1087 O ASP B 8 11.612 -9.714 8.202 1.00 3.10 O ATOM 1088 CB ASP B 8 8.388 -9.947 7.304 1.00 3.13 C ATOM 1089 CG ASP B 8 7.112 -9.790 8.107 1.00 3.41 C ATOM 1090 OD1 ASP B 8 7.180 -9.897 9.352 1.00 3.77 O ATOM 1091 OD2 ASP B 8 6.047 -9.539 7.505 1.00 3.29 O ATOM 0 H ASP B 8 8.383 -7.785 6.193 1.00 3.03 H new ATOM 0 HA ASP B 8 9.400 -8.637 8.682 1.00 3.14 H new ATOM 0 HB2 ASP B 8 8.147 -9.908 6.242 1.00 3.13 H new ATOM 0 HB3 ASP B 8 8.812 -10.932 7.499 1.00 3.13 H new ATOM 1096 N VAL B 9 11.156 -9.401 6.021 1.00 2.68 N ATOM 1097 CA VAL B 9 12.452 -9.844 5.567 1.00 2.52 C ATOM 1098 C VAL B 9 13.497 -8.838 5.997 1.00 2.58 C ATOM 1099 O VAL B 9 14.581 -9.187 6.452 1.00 2.60 O ATOM 1100 CB VAL B 9 12.467 -9.986 4.039 1.00 2.28 C ATOM 1101 CG1 VAL B 9 13.857 -10.299 3.541 1.00 2.17 C ATOM 1102 CG2 VAL B 9 11.488 -11.054 3.593 1.00 2.28 C ATOM 0 H VAL B 9 10.524 -9.115 5.273 1.00 2.68 H new ATOM 0 HA VAL B 9 12.671 -10.817 6.006 1.00 2.52 H new ATOM 0 HB VAL B 9 12.159 -9.034 3.607 1.00 2.28 H new ATOM 0 HG11 VAL B 9 13.842 -10.395 2.455 1.00 2.17 H new ATOM 0 HG12 VAL B 9 14.535 -9.494 3.825 1.00 2.17 H new ATOM 0 HG13 VAL B 9 14.200 -11.235 3.983 1.00 2.17 H new ATOM 0 HG21 VAL B 9 11.513 -11.140 2.507 1.00 2.28 H new ATOM 0 HG22 VAL B 9 11.764 -12.010 4.039 1.00 2.28 H new ATOM 0 HG23 VAL B 9 10.482 -10.782 3.912 1.00 2.28 H new ATOM 1112 N ALA B 10 13.128 -7.582 5.858 1.00 2.67 N ATOM 1113 CA ALA B 10 13.995 -6.464 6.208 1.00 2.84 C ATOM 1114 C ALA B 10 14.403 -6.513 7.674 1.00 3.09 C ATOM 1115 O ALA B 10 15.578 -6.368 8.010 1.00 3.13 O ATOM 1116 CB ALA B 10 13.277 -5.168 5.890 1.00 2.99 C ATOM 0 H ALA B 10 12.216 -7.301 5.498 1.00 2.67 H new ATOM 0 HA ALA B 10 14.911 -6.528 5.621 1.00 2.84 H new ATOM 0 HB1 ALA B 10 13.917 -4.325 6.148 1.00 2.99 H new ATOM 0 HB2 ALA B 10 13.043 -5.133 4.826 1.00 2.99 H new ATOM 0 HB3 ALA B 10 12.354 -5.113 6.467 1.00 2.99 H new ATOM 1122 N GLU B 11 13.430 -6.753 8.532 1.00 3.27 N ATOM 1123 CA GLU B 11 13.662 -6.824 9.969 1.00 3.56 C ATOM 1124 C GLU B 11 14.555 -8.010 10.283 1.00 3.49 C ATOM 1125 O GLU B 11 15.538 -7.898 11.016 1.00 3.61 O ATOM 1126 CB GLU B 11 12.338 -6.949 10.726 1.00 3.79 C ATOM 1127 CG GLU B 11 11.895 -5.669 11.418 1.00 4.20 C ATOM 1128 CD GLU B 11 12.553 -5.468 12.772 1.00 4.71 C ATOM 1129 OE1 GLU B 11 13.139 -6.436 13.302 1.00 4.85 O ATOM 1130 OE2 GLU B 11 12.491 -4.344 13.313 1.00 5.21 O ATOM 0 H GLU B 11 12.459 -6.904 8.258 1.00 3.27 H new ATOM 0 HA GLU B 11 14.154 -5.906 10.290 1.00 3.56 H new ATOM 0 HB2 GLU B 11 11.561 -7.260 10.028 1.00 3.79 H new ATOM 0 HB3 GLU B 11 12.431 -7.739 11.471 1.00 3.79 H new ATOM 0 HG2 GLU B 11 12.126 -4.818 10.778 1.00 4.20 H new ATOM 0 HG3 GLU B 11 10.813 -5.687 11.545 1.00 4.20 H new ATOM 1137 N TYR B 12 14.181 -9.149 9.727 1.00 3.31 N ATOM 1138 CA TYR B 12 14.915 -10.383 9.912 1.00 3.27 C ATOM 1139 C TYR B 12 16.344 -10.270 9.371 1.00 3.07 C ATOM 1140 O TYR B 12 17.254 -10.939 9.862 1.00 3.12 O ATOM 1141 CB TYR B 12 14.175 -11.515 9.210 1.00 3.15 C ATOM 1142 CG TYR B 12 14.781 -12.878 9.423 1.00 3.21 C ATOM 1143 CD1 TYR B 12 14.893 -13.436 10.688 1.00 3.52 C ATOM 1144 CD2 TYR B 12 15.231 -13.605 8.342 1.00 3.01 C ATOM 1145 CE1 TYR B 12 15.444 -14.693 10.860 1.00 3.62 C ATOM 1146 CE2 TYR B 12 15.778 -14.851 8.497 1.00 3.12 C ATOM 1147 CZ TYR B 12 15.885 -15.400 9.760 1.00 3.42 C ATOM 1148 OH TYR B 12 16.433 -16.654 9.925 1.00 3.57 O ATOM 0 H TYR B 12 13.357 -9.242 9.133 1.00 3.31 H new ATOM 0 HA TYR B 12 14.983 -10.591 10.980 1.00 3.27 H new ATOM 0 HB2 TYR B 12 13.143 -11.531 9.560 1.00 3.15 H new ATOM 0 HB3 TYR B 12 14.146 -11.306 8.141 1.00 3.15 H new ATOM 0 HD1 TYR B 12 14.546 -12.883 11.548 1.00 3.52 H new ATOM 0 HD2 TYR B 12 15.151 -13.183 7.351 1.00 3.01 H new ATOM 0 HE1 TYR B 12 15.529 -15.119 11.849 1.00 3.62 H new ATOM 0 HE2 TYR B 12 16.124 -15.402 7.635 1.00 3.12 H new ATOM 0 HH TYR B 12 16.033 -17.085 10.709 1.00 3.57 H new ATOM 1158 N ALA B 13 16.543 -9.414 8.368 1.00 2.88 N ATOM 1159 CA ALA B 13 17.869 -9.240 7.784 1.00 2.72 C ATOM 1160 C ALA B 13 18.634 -8.203 8.593 1.00 2.94 C ATOM 1161 O ALA B 13 19.872 -8.193 8.636 1.00 2.90 O ATOM 1162 CB ALA B 13 17.756 -8.793 6.342 1.00 2.52 C ATOM 0 H ALA B 13 15.812 -8.838 7.949 1.00 2.88 H new ATOM 0 HA ALA B 13 18.402 -10.191 7.807 1.00 2.72 H new ATOM 0 HB1 ALA B 13 18.753 -8.668 5.921 1.00 2.52 H new ATOM 0 HB2 ALA B 13 17.212 -9.545 5.770 1.00 2.52 H new ATOM 0 HB3 ALA B 13 17.221 -7.844 6.296 1.00 2.52 H new ATOM 1168 N GLY B 14 17.861 -7.320 9.222 1.00 3.18 N ATOM 1169 CA GLY B 14 18.402 -6.277 10.060 1.00 3.46 C ATOM 1170 C GLY B 14 18.727 -5.036 9.273 1.00 3.50 C ATOM 1171 O GLY B 14 19.660 -4.305 9.596 1.00 3.66 O ATOM 0 H GLY B 14 16.843 -7.316 9.159 1.00 3.18 H new ATOM 0 HA2 GLY B 14 17.685 -6.032 10.844 1.00 3.46 H new ATOM 0 HA3 GLY B 14 19.303 -6.640 10.555 1.00 3.46 H new ATOM 1175 N VAL B 15 17.937 -4.801 8.251 1.00 3.38 N ATOM 1176 CA VAL B 15 18.159 -3.692 7.341 1.00 3.45 C ATOM 1177 C VAL B 15 16.852 -3.008 6.939 1.00 3.53 C ATOM 1178 O VAL B 15 15.799 -3.640 6.951 1.00 3.41 O ATOM 1179 CB VAL B 15 18.908 -4.190 6.105 1.00 3.19 C ATOM 1180 CG1 VAL B 15 20.354 -4.477 6.445 1.00 3.17 C ATOM 1181 CG2 VAL B 15 18.253 -5.445 5.584 1.00 2.87 C ATOM 0 H VAL B 15 17.122 -5.370 8.024 1.00 3.38 H new ATOM 0 HA VAL B 15 18.761 -2.945 7.858 1.00 3.45 H new ATOM 0 HB VAL B 15 18.873 -3.415 5.339 1.00 3.19 H new ATOM 0 HG11 VAL B 15 20.874 -4.831 5.555 1.00 3.17 H new ATOM 0 HG12 VAL B 15 20.831 -3.566 6.806 1.00 3.17 H new ATOM 0 HG13 VAL B 15 20.401 -5.242 7.220 1.00 3.17 H new ATOM 0 HG21 VAL B 15 18.790 -5.797 4.703 1.00 2.87 H new ATOM 0 HG22 VAL B 15 18.277 -6.215 6.355 1.00 2.87 H new ATOM 0 HG23 VAL B 15 17.218 -5.231 5.317 1.00 2.87 H new ATOM 1191 N SER B 16 16.913 -1.711 6.649 1.00 3.79 N ATOM 1192 CA SER B 16 15.724 -0.954 6.243 1.00 3.90 C ATOM 1193 C SER B 16 14.980 -1.679 5.126 1.00 3.60 C ATOM 1194 O SER B 16 15.547 -2.501 4.407 1.00 3.35 O ATOM 1195 CB SER B 16 16.132 0.454 5.792 1.00 4.20 C ATOM 1196 OG SER B 16 17.228 0.929 6.557 1.00 4.38 O ATOM 0 H SER B 16 17.770 -1.160 6.686 1.00 3.79 H new ATOM 0 HA SER B 16 15.053 -0.870 7.098 1.00 3.90 H new ATOM 0 HB2 SER B 16 16.399 0.439 4.735 1.00 4.20 H new ATOM 0 HB3 SER B 16 15.287 1.134 5.898 1.00 4.20 H new ATOM 0 HG SER B 16 17.474 1.828 6.253 1.00 4.38 H new ATOM 1202 N TYR B 17 13.684 -1.408 5.034 1.00 3.62 N ATOM 1203 CA TYR B 17 12.852 -2.021 4.020 1.00 3.38 C ATOM 1204 C TYR B 17 13.510 -1.828 2.687 1.00 3.32 C ATOM 1205 O TYR B 17 13.911 -2.782 2.033 1.00 3.10 O ATOM 1206 CB TYR B 17 11.514 -1.318 4.050 1.00 3.51 C ATOM 1207 CG TYR B 17 10.513 -1.807 3.051 1.00 3.30 C ATOM 1208 CD1 TYR B 17 9.972 -3.084 3.102 1.00 3.03 C ATOM 1209 CD2 TYR B 17 10.169 -0.993 2.007 1.00 3.42 C ATOM 1210 CE1 TYR B 17 9.115 -3.520 2.121 1.00 2.87 C ATOM 1211 CE2 TYR B 17 9.312 -1.409 1.043 1.00 3.26 C ATOM 1212 CZ TYR B 17 8.566 -2.737 1.339 1.00 2.94 C ATOM 1213 OH TYR B 17 7.925 -3.071 0.102 1.00 2.85 O ATOM 0 H TYR B 17 13.190 -0.765 5.653 1.00 3.62 H new ATOM 0 HA TYR B 17 12.717 -3.088 4.197 1.00 3.38 H new ATOM 0 HB2 TYR B 17 11.089 -1.424 5.048 1.00 3.51 H new ATOM 0 HB3 TYR B 17 11.678 -0.253 3.885 1.00 3.51 H new ATOM 0 HD1 TYR B 17 10.227 -3.741 3.920 1.00 3.03 H new ATOM 0 HD2 TYR B 17 10.588 0.001 1.950 1.00 3.42 H new ATOM 0 HE1 TYR B 17 8.915 -4.578 2.031 1.00 2.87 H new ATOM 0 HE2 TYR B 17 9.159 -0.853 0.130 1.00 3.26 H new ATOM 0 HH TYR B 17 7.574 -2.257 -0.315 1.00 2.85 H new ATOM 1223 N GLN B 18 13.698 -0.576 2.332 1.00 3.58 N ATOM 1224 CA GLN B 18 14.361 -0.224 1.088 1.00 3.64 C ATOM 1225 C GLN B 18 15.811 -0.528 1.112 1.00 3.63 C ATOM 1226 O GLN B 18 16.548 -0.067 0.242 1.00 3.77 O ATOM 1227 CB GLN B 18 14.117 1.197 0.693 1.00 3.96 C ATOM 1228 CG GLN B 18 13.984 2.119 1.871 1.00 4.35 C ATOM 1229 CD GLN B 18 14.509 3.486 1.499 1.00 4.69 C ATOM 1230 OE1 GLN B 18 15.406 4.006 2.153 1.00 5.01 O ATOM 1231 NE2 GLN B 18 13.935 4.048 0.438 1.00 5.04 N ATOM 0 H GLN B 18 13.400 0.224 2.890 1.00 3.58 H new ATOM 0 HA GLN B 18 13.910 -0.856 0.324 1.00 3.64 H new ATOM 0 HB2 GLN B 18 14.937 1.539 0.062 1.00 3.96 H new ATOM 0 HB3 GLN B 18 13.209 1.251 0.092 1.00 3.96 H new ATOM 0 HG2 GLN B 18 12.940 2.189 2.176 1.00 4.35 H new ATOM 0 HG3 GLN B 18 14.539 1.723 2.721 1.00 4.35 H new ATOM 0 HE21 GLN B 18 13.192 3.557 -0.060 1.00 5.04 H new ATOM 0 HE22 GLN B 18 14.238 4.970 0.123 1.00 5.04 H new ATOM 1240 N THR B 19 16.261 -1.179 2.157 1.00 3.52 N ATOM 1241 CA THR B 19 17.593 -1.667 2.113 1.00 3.47 C ATOM 1242 C THR B 19 17.465 -2.819 1.141 1.00 3.18 C ATOM 1243 O THR B 19 17.967 -2.785 0.027 1.00 3.24 O ATOM 1244 CB THR B 19 18.182 -2.194 3.448 1.00 3.43 C ATOM 1245 OG1 THR B 19 18.427 -1.128 4.358 1.00 3.78 O ATOM 1246 CG2 THR B 19 19.459 -2.962 3.175 1.00 3.34 C ATOM 0 H THR B 19 15.739 -1.372 3.012 1.00 3.52 H new ATOM 0 HA THR B 19 18.278 -0.861 1.848 1.00 3.47 H new ATOM 0 HB THR B 19 17.453 -2.861 3.908 1.00 3.43 H new ATOM 0 HG1 THR B 19 19.272 -1.287 4.828 1.00 3.78 H new ATOM 0 HG21 THR B 19 19.870 -3.331 4.115 1.00 3.34 H new ATOM 0 HG22 THR B 19 19.243 -3.805 2.518 1.00 3.34 H new ATOM 0 HG23 THR B 19 20.184 -2.304 2.695 1.00 3.34 H new ATOM 1254 N VAL B 20 16.684 -3.789 1.593 1.00 2.93 N ATOM 1255 CA VAL B 20 16.367 -4.994 0.860 1.00 2.66 C ATOM 1256 C VAL B 20 15.344 -4.797 -0.266 1.00 2.69 C ATOM 1257 O VAL B 20 15.374 -5.514 -1.248 1.00 2.62 O ATOM 1258 CB VAL B 20 15.908 -6.111 1.826 1.00 2.44 C ATOM 1259 CG1 VAL B 20 15.959 -5.674 3.285 1.00 2.57 C ATOM 1260 CG2 VAL B 20 14.533 -6.646 1.501 1.00 2.33 C ATOM 0 H VAL B 20 16.241 -3.752 2.511 1.00 2.93 H new ATOM 0 HA VAL B 20 17.292 -5.292 0.366 1.00 2.66 H new ATOM 0 HB VAL B 20 16.624 -6.920 1.681 1.00 2.44 H new ATOM 0 HG11 VAL B 20 15.627 -6.494 3.922 1.00 2.57 H new ATOM 0 HG12 VAL B 20 16.981 -5.401 3.548 1.00 2.57 H new ATOM 0 HG13 VAL B 20 15.305 -4.814 3.430 1.00 2.57 H new ATOM 0 HG21 VAL B 20 14.268 -7.427 2.214 1.00 2.33 H new ATOM 0 HG22 VAL B 20 13.804 -5.837 1.561 1.00 2.33 H new ATOM 0 HG23 VAL B 20 14.533 -7.061 0.493 1.00 2.33 H new ATOM 1270 N SER B 21 14.418 -3.864 -0.118 1.00 2.83 N ATOM 1271 CA SER B 21 13.407 -3.624 -1.151 1.00 2.87 C ATOM 1272 C SER B 21 14.089 -3.200 -2.433 1.00 3.09 C ATOM 1273 O SER B 21 13.648 -3.538 -3.534 1.00 3.10 O ATOM 1274 CB SER B 21 12.380 -2.563 -0.715 1.00 3.04 C ATOM 1275 OG SER B 21 11.373 -2.380 -1.703 1.00 3.23 O ATOM 0 H SER B 21 14.340 -3.260 0.700 1.00 2.83 H new ATOM 0 HA SER B 21 12.861 -4.553 -1.313 1.00 2.87 H new ATOM 0 HB2 SER B 21 11.919 -2.865 0.225 1.00 3.04 H new ATOM 0 HB3 SER B 21 12.888 -1.616 -0.531 1.00 3.04 H new ATOM 0 HG SER B 21 10.546 -2.076 -1.274 1.00 3.23 H new ATOM 1281 N ARG B 22 15.199 -2.487 -2.284 1.00 3.32 N ATOM 1282 CA ARG B 22 15.976 -2.044 -3.418 1.00 3.59 C ATOM 1283 C ARG B 22 16.562 -3.284 -4.067 1.00 3.45 C ATOM 1284 O ARG B 22 16.689 -3.376 -5.282 1.00 3.63 O ATOM 1285 CB ARG B 22 17.088 -1.091 -2.956 1.00 3.86 C ATOM 1286 CG ARG B 22 18.465 -1.456 -3.485 1.00 4.07 C ATOM 1287 CD ARG B 22 19.523 -1.432 -2.395 1.00 4.20 C ATOM 1288 NE ARG B 22 20.315 -0.202 -2.421 1.00 4.64 N ATOM 1289 CZ ARG B 22 20.033 0.890 -1.714 1.00 4.85 C ATOM 1290 NH1 ARG B 22 18.983 0.909 -0.904 1.00 4.70 N ATOM 1291 NH2 ARG B 22 20.816 1.960 -1.809 1.00 5.40 N ATOM 0 H ARG B 22 15.577 -2.206 -1.379 1.00 3.32 H new ATOM 0 HA ARG B 22 15.357 -1.499 -4.130 1.00 3.59 H new ATOM 0 HB2 ARG B 22 16.842 -0.078 -3.276 1.00 3.86 H new ATOM 0 HB3 ARG B 22 17.118 -1.083 -1.866 1.00 3.86 H new ATOM 0 HG2 ARG B 22 18.429 -2.449 -3.932 1.00 4.07 H new ATOM 0 HG3 ARG B 22 18.745 -0.760 -4.276 1.00 4.07 H new ATOM 0 HD2 ARG B 22 19.042 -1.532 -1.422 1.00 4.20 H new ATOM 0 HD3 ARG B 22 20.184 -2.290 -2.514 1.00 4.20 H new ATOM 0 HE ARG B 22 21.139 -0.180 -3.022 1.00 4.64 H new ATOM 0 HH11 ARG B 22 18.388 0.085 -0.821 1.00 4.70 H new ATOM 0 HH12 ARG B 22 18.771 1.748 -0.364 1.00 4.70 H new ATOM 0 HH21 ARG B 22 21.631 1.943 -2.423 1.00 5.40 H new ATOM 0 HH22 ARG B 22 20.602 2.798 -1.268 1.00 5.40 H new ATOM 1305 N VAL B 23 16.860 -4.244 -3.204 1.00 3.17 N ATOM 1306 CA VAL B 23 17.417 -5.516 -3.584 1.00 3.05 C ATOM 1307 C VAL B 23 16.395 -6.295 -4.407 1.00 3.00 C ATOM 1308 O VAL B 23 16.677 -6.768 -5.506 1.00 3.18 O ATOM 1309 CB VAL B 23 17.792 -6.307 -2.315 1.00 2.77 C ATOM 1310 CG1 VAL B 23 18.341 -7.673 -2.645 1.00 2.66 C ATOM 1311 CG2 VAL B 23 18.771 -5.514 -1.455 1.00 2.87 C ATOM 0 H VAL B 23 16.715 -4.149 -2.199 1.00 3.17 H new ATOM 0 HA VAL B 23 18.312 -5.362 -4.187 1.00 3.05 H new ATOM 0 HB VAL B 23 16.878 -6.460 -1.742 1.00 2.77 H new ATOM 0 HG11 VAL B 23 18.592 -8.197 -1.723 1.00 2.66 H new ATOM 0 HG12 VAL B 23 17.591 -8.244 -3.193 1.00 2.66 H new ATOM 0 HG13 VAL B 23 19.236 -7.567 -3.258 1.00 2.66 H new ATOM 0 HG21 VAL B 23 19.023 -6.090 -0.565 1.00 2.87 H new ATOM 0 HG22 VAL B 23 19.678 -5.314 -2.026 1.00 2.87 H new ATOM 0 HG23 VAL B 23 18.313 -4.570 -1.159 1.00 2.87 H new ATOM 1321 N VAL B 24 15.194 -6.385 -3.852 1.00 2.81 N ATOM 1322 CA VAL B 24 14.074 -7.082 -4.472 1.00 2.77 C ATOM 1323 C VAL B 24 13.593 -6.403 -5.760 1.00 3.04 C ATOM 1324 O VAL B 24 12.976 -7.047 -6.617 1.00 3.12 O ATOM 1325 CB VAL B 24 12.905 -7.215 -3.456 1.00 2.53 C ATOM 1326 CG1 VAL B 24 11.545 -7.205 -4.137 1.00 2.54 C ATOM 1327 CG2 VAL B 24 13.071 -8.480 -2.625 1.00 2.32 C ATOM 0 H VAL B 24 14.967 -5.971 -2.948 1.00 2.81 H new ATOM 0 HA VAL B 24 14.427 -8.074 -4.756 1.00 2.77 H new ATOM 0 HB VAL B 24 12.944 -6.344 -2.801 1.00 2.53 H new ATOM 0 HG11 VAL B 24 10.761 -7.300 -3.386 1.00 2.54 H new ATOM 0 HG12 VAL B 24 11.416 -6.268 -4.679 1.00 2.54 H new ATOM 0 HG13 VAL B 24 11.482 -8.039 -4.835 1.00 2.54 H new ATOM 0 HG21 VAL B 24 12.246 -8.561 -1.917 1.00 2.32 H new ATOM 0 HG22 VAL B 24 13.072 -9.350 -3.282 1.00 2.32 H new ATOM 0 HG23 VAL B 24 14.014 -8.436 -2.080 1.00 2.32 H new ATOM 1480 N ARG B 35 22.860 -8.068 0.340 1.00 2.50 N ATOM 1481 CA ARG B 35 22.078 -8.981 -0.480 1.00 2.44 C ATOM 1482 C ARG B 35 22.051 -10.364 0.146 1.00 2.25 C ATOM 1483 O ARG B 35 21.041 -11.058 0.096 1.00 2.20 O ATOM 1484 CB ARG B 35 22.652 -9.065 -1.899 1.00 2.67 C ATOM 1485 CG ARG B 35 22.667 -7.731 -2.627 1.00 2.98 C ATOM 1486 CD ARG B 35 22.739 -7.913 -4.137 1.00 3.19 C ATOM 1487 NE ARG B 35 24.044 -8.406 -4.584 1.00 3.34 N ATOM 1488 CZ ARG B 35 24.792 -7.803 -5.515 1.00 3.60 C ATOM 1489 NH1 ARG B 35 24.423 -6.630 -6.023 1.00 3.81 N ATOM 1490 NH2 ARG B 35 25.911 -8.374 -5.940 1.00 3.91 N ATOM 0 HA ARG B 35 21.060 -8.596 -0.537 1.00 2.44 H new ATOM 0 HB2 ARG B 35 23.669 -9.454 -1.849 1.00 2.67 H new ATOM 0 HB3 ARG B 35 22.066 -9.779 -2.478 1.00 2.67 H new ATOM 0 HG2 ARG B 35 21.770 -7.167 -2.371 1.00 2.98 H new ATOM 0 HG3 ARG B 35 23.521 -7.143 -2.290 1.00 2.98 H new ATOM 0 HD2 ARG B 35 21.964 -8.611 -4.452 1.00 3.19 H new ATOM 0 HD3 ARG B 35 22.528 -6.961 -4.624 1.00 3.19 H new ATOM 0 HE ARG B 35 24.404 -9.261 -4.160 1.00 3.34 H new ATOM 0 HH11 ARG B 35 23.564 -6.183 -5.703 1.00 3.81 H new ATOM 0 HH12 ARG B 35 24.999 -6.177 -6.732 1.00 3.81 H new ATOM 0 HH21 ARG B 35 26.202 -9.274 -5.557 1.00 3.91 H new ATOM 0 HH22 ARG B 35 26.481 -7.914 -6.650 1.00 3.91 H new ATOM 1504 N GLU B 36 23.161 -10.736 0.761 1.00 2.21 N ATOM 1505 CA GLU B 36 23.293 -12.037 1.400 1.00 2.13 C ATOM 1506 C GLU B 36 22.368 -12.150 2.607 1.00 2.03 C ATOM 1507 O GLU B 36 21.829 -13.216 2.892 1.00 2.06 O ATOM 1508 CB GLU B 36 24.744 -12.271 1.827 1.00 2.14 C ATOM 1509 CG GLU B 36 25.764 -11.936 0.747 1.00 2.40 C ATOM 1510 CD GLU B 36 27.199 -12.072 1.228 1.00 2.61 C ATOM 1511 OE1 GLU B 36 27.471 -11.763 2.410 1.00 2.94 O ATOM 1512 OE2 GLU B 36 28.059 -12.494 0.427 1.00 2.82 O ATOM 0 H GLU B 36 23.992 -10.149 0.832 1.00 2.21 H new ATOM 0 HA GLU B 36 23.006 -12.801 0.677 1.00 2.13 H new ATOM 0 HB2 GLU B 36 24.954 -11.669 2.711 1.00 2.14 H new ATOM 0 HB3 GLU B 36 24.864 -13.315 2.116 1.00 2.14 H new ATOM 0 HG2 GLU B 36 25.609 -12.593 -0.109 1.00 2.40 H new ATOM 0 HG3 GLU B 36 25.597 -10.916 0.400 1.00 2.40 H new ATOM 1519 N LYS B 37 22.174 -11.039 3.303 1.00 2.03 N ATOM 1520 CA LYS B 37 21.330 -11.021 4.488 1.00 2.06 C ATOM 1521 C LYS B 37 19.860 -10.898 4.122 1.00 2.07 C ATOM 1522 O LYS B 37 19.014 -11.548 4.729 1.00 2.14 O ATOM 1523 CB LYS B 37 21.747 -9.888 5.421 1.00 2.19 C ATOM 1524 CG LYS B 37 22.934 -10.247 6.297 1.00 2.53 C ATOM 1525 CD LYS B 37 23.885 -9.074 6.472 1.00 2.52 C ATOM 1526 CE LYS B 37 23.224 -7.911 7.191 1.00 2.77 C ATOM 1527 NZ LYS B 37 22.740 -8.299 8.550 1.00 3.10 N ATOM 0 H LYS B 37 22.590 -10.138 3.067 1.00 2.03 H new ATOM 0 HA LYS B 37 21.463 -11.970 5.007 1.00 2.06 H new ATOM 0 HB2 LYS B 37 21.994 -9.008 4.827 1.00 2.19 H new ATOM 0 HB3 LYS B 37 20.903 -9.618 6.055 1.00 2.19 H new ATOM 0 HG2 LYS B 37 22.578 -10.575 7.274 1.00 2.53 H new ATOM 0 HG3 LYS B 37 23.471 -11.087 5.855 1.00 2.53 H new ATOM 0 HD2 LYS B 37 24.761 -9.398 7.034 1.00 2.52 H new ATOM 0 HD3 LYS B 37 24.237 -8.744 5.495 1.00 2.52 H new ATOM 0 HE2 LYS B 37 23.934 -7.088 7.280 1.00 2.77 H new ATOM 0 HE3 LYS B 37 22.386 -7.546 6.597 1.00 2.77 H new ATOM 0 HZ1 LYS B 37 21.701 -8.335 8.551 1.00 3.10 H new ATOM 0 HZ2 LYS B 37 23.119 -9.235 8.799 1.00 3.10 H new ATOM 0 HZ3 LYS B 37 23.063 -7.598 9.247 1.00 3.10 H new ATOM 1541 N VAL B 38 19.554 -10.070 3.130 1.00 2.07 N ATOM 1542 CA VAL B 38 18.170 -9.897 2.704 1.00 2.08 C ATOM 1543 C VAL B 38 17.668 -11.187 2.056 1.00 2.04 C ATOM 1544 O VAL B 38 16.572 -11.657 2.360 1.00 2.07 O ATOM 1545 CB VAL B 38 18.010 -8.703 1.747 1.00 2.17 C ATOM 1546 CG1 VAL B 38 18.717 -7.479 2.308 1.00 2.33 C ATOM 1547 CG2 VAL B 38 18.525 -9.028 0.367 1.00 2.21 C ATOM 0 H VAL B 38 20.235 -9.515 2.612 1.00 2.07 H new ATOM 0 HA VAL B 38 17.566 -9.679 3.585 1.00 2.08 H new ATOM 0 HB VAL B 38 16.946 -8.485 1.658 1.00 2.17 H new ATOM 0 HG11 VAL B 38 18.596 -6.642 1.621 1.00 2.33 H new ATOM 0 HG12 VAL B 38 18.285 -7.220 3.275 1.00 2.33 H new ATOM 0 HG13 VAL B 38 19.778 -7.696 2.431 1.00 2.33 H new ATOM 0 HG21 VAL B 38 18.396 -8.162 -0.283 1.00 2.21 H new ATOM 0 HG22 VAL B 38 19.583 -9.284 0.424 1.00 2.21 H new ATOM 0 HG23 VAL B 38 17.969 -9.873 -0.039 1.00 2.21 H new ATOM 1557 N GLU B 39 18.488 -11.760 1.174 1.00 2.06 N ATOM 1558 CA GLU B 39 18.151 -13.010 0.509 1.00 2.17 C ATOM 1559 C GLU B 39 18.022 -14.111 1.540 1.00 2.25 C ATOM 1560 O GLU B 39 17.151 -14.967 1.429 1.00 2.39 O ATOM 1561 CB GLU B 39 19.178 -13.387 -0.559 1.00 2.31 C ATOM 1562 CG GLU B 39 18.814 -12.874 -1.945 1.00 2.51 C ATOM 1563 CD GLU B 39 19.249 -13.805 -3.063 1.00 2.75 C ATOM 1564 OE1 GLU B 39 19.553 -14.984 -2.770 1.00 2.96 O ATOM 1565 OE2 GLU B 39 19.308 -13.360 -4.233 1.00 3.00 O ATOM 0 H GLU B 39 19.393 -11.373 0.906 1.00 2.06 H new ATOM 0 HA GLU B 39 17.198 -12.876 -0.003 1.00 2.17 H new ATOM 0 HB2 GLU B 39 20.152 -12.988 -0.275 1.00 2.31 H new ATOM 0 HB3 GLU B 39 19.276 -14.472 -0.594 1.00 2.31 H new ATOM 0 HG2 GLU B 39 17.735 -12.731 -2.000 1.00 2.51 H new ATOM 0 HG3 GLU B 39 19.273 -11.897 -2.096 1.00 2.51 H new ATOM 1572 N ALA B 40 18.886 -14.085 2.553 1.00 2.22 N ATOM 1573 CA ALA B 40 18.802 -15.069 3.616 1.00 2.38 C ATOM 1574 C ALA B 40 17.474 -14.901 4.317 1.00 2.45 C ATOM 1575 O ALA B 40 16.694 -15.839 4.418 1.00 2.65 O ATOM 1576 CB ALA B 40 19.926 -14.917 4.627 1.00 2.37 C ATOM 0 H ALA B 40 19.638 -13.404 2.655 1.00 2.22 H new ATOM 0 HA ALA B 40 18.893 -16.061 3.174 1.00 2.38 H new ATOM 0 HB1 ALA B 40 19.822 -15.675 5.404 1.00 2.37 H new ATOM 0 HB2 ALA B 40 20.886 -15.041 4.125 1.00 2.37 H new ATOM 0 HB3 ALA B 40 19.878 -13.926 5.078 1.00 2.37 H new ATOM 1582 N ALA B 41 17.215 -13.678 4.766 1.00 2.34 N ATOM 1583 CA ALA B 41 15.986 -13.363 5.461 1.00 2.45 C ATOM 1584 C ALA B 41 14.741 -13.799 4.698 1.00 2.47 C ATOM 1585 O ALA B 41 13.887 -14.490 5.248 1.00 2.68 O ATOM 1586 CB ALA B 41 15.932 -11.880 5.719 1.00 2.39 C ATOM 0 H ALA B 41 17.850 -12.887 4.657 1.00 2.34 H new ATOM 0 HA ALA B 41 15.990 -13.919 6.398 1.00 2.45 H new ATOM 0 HB1 ALA B 41 15.008 -11.635 6.243 1.00 2.39 H new ATOM 0 HB2 ALA B 41 16.785 -11.586 6.331 1.00 2.39 H new ATOM 0 HB3 ALA B 41 15.964 -11.344 4.770 1.00 2.39 H new ATOM 1592 N MET B 42 14.647 -13.417 3.432 1.00 2.31 N ATOM 1593 CA MET B 42 13.494 -13.782 2.623 1.00 2.35 C ATOM 1594 C MET B 42 13.433 -15.291 2.440 1.00 2.59 C ATOM 1595 O MET B 42 12.358 -15.861 2.343 1.00 2.74 O ATOM 1596 CB MET B 42 13.479 -13.063 1.269 1.00 2.21 C ATOM 1597 CG MET B 42 14.726 -13.257 0.441 1.00 2.23 C ATOM 1598 SD MET B 42 14.793 -12.130 -0.959 1.00 2.21 S ATOM 1599 CE MET B 42 14.720 -10.577 -0.079 1.00 2.06 C ATOM 0 H MET B 42 15.349 -12.859 2.947 1.00 2.31 H new ATOM 0 HA MET B 42 12.603 -13.456 3.160 1.00 2.35 H new ATOM 0 HB2 MET B 42 12.620 -13.413 0.696 1.00 2.21 H new ATOM 0 HB3 MET B 42 13.335 -11.996 1.440 1.00 2.21 H new ATOM 0 HG2 MET B 42 15.604 -13.107 1.069 1.00 2.23 H new ATOM 0 HG3 MET B 42 14.764 -14.285 0.080 1.00 2.23 H new ATOM 0 HE1 MET B 42 15.257 -9.814 -0.642 1.00 2.06 H new ATOM 0 HE2 MET B 42 13.680 -10.275 0.040 1.00 2.06 H new ATOM 0 HE3 MET B 42 15.179 -10.693 0.903 1.00 2.06 H new ATOM 1609 N ALA B 43 14.598 -15.929 2.397 1.00 2.65 N ATOM 1610 CA ALA B 43 14.664 -17.374 2.196 1.00 2.94 C ATOM 1611 C ALA B 43 14.176 -18.120 3.428 1.00 3.17 C ATOM 1612 O ALA B 43 13.393 -19.063 3.327 1.00 3.43 O ATOM 1613 CB ALA B 43 16.080 -17.809 1.843 1.00 2.97 C ATOM 0 H ALA B 43 15.505 -15.473 2.498 1.00 2.65 H new ATOM 0 HA ALA B 43 14.007 -17.622 1.362 1.00 2.94 H new ATOM 0 HB1 ALA B 43 16.103 -18.889 1.698 1.00 2.97 H new ATOM 0 HB2 ALA B 43 16.395 -17.313 0.925 1.00 2.97 H new ATOM 0 HB3 ALA B 43 16.757 -17.537 2.653 1.00 2.97 H new ATOM 1619 N GLU B 44 14.638 -17.677 4.591 1.00 3.13 N ATOM 1620 CA GLU B 44 14.268 -18.305 5.852 1.00 3.41 C ATOM 1621 C GLU B 44 12.791 -18.107 6.137 1.00 3.51 C ATOM 1622 O GLU B 44 12.091 -19.034 6.544 1.00 3.81 O ATOM 1623 CB GLU B 44 15.070 -17.702 6.995 1.00 3.38 C ATOM 1624 CG GLU B 44 16.554 -17.586 6.721 1.00 3.23 C ATOM 1625 CD GLU B 44 17.306 -18.892 6.902 1.00 3.42 C ATOM 1626 OE1 GLU B 44 17.423 -19.362 8.055 1.00 3.67 O ATOM 1627 OE2 GLU B 44 17.812 -19.442 5.901 1.00 3.57 O ATOM 0 H GLU B 44 15.271 -16.883 4.686 1.00 3.13 H new ATOM 0 HA GLU B 44 14.482 -19.371 5.770 1.00 3.41 H new ATOM 0 HB2 GLU B 44 14.675 -16.711 7.217 1.00 3.38 H new ATOM 0 HB3 GLU B 44 14.924 -18.311 7.887 1.00 3.38 H new ATOM 0 HG2 GLU B 44 16.701 -17.230 5.701 1.00 3.23 H new ATOM 0 HG3 GLU B 44 16.981 -16.835 7.386 1.00 3.23 H new ATOM 1634 N LEU B 45 12.325 -16.886 5.929 1.00 3.28 N ATOM 1635 CA LEU B 45 10.922 -16.565 6.160 1.00 3.36 C ATOM 1636 C LEU B 45 10.070 -16.991 4.971 1.00 3.35 C ATOM 1637 O LEU B 45 8.852 -16.795 4.975 1.00 3.40 O ATOM 1638 CB LEU B 45 10.734 -15.061 6.397 1.00 3.17 C ATOM 1639 CG LEU B 45 11.779 -14.385 7.286 1.00 3.15 C ATOM 1640 CD1 LEU B 45 11.341 -12.967 7.629 1.00 3.11 C ATOM 1641 CD2 LEU B 45 12.032 -15.200 8.545 1.00 3.47 C ATOM 0 H LEU B 45 12.892 -16.104 5.603 1.00 3.28 H new ATOM 0 HA LEU B 45 10.604 -17.110 7.049 1.00 3.36 H new ATOM 0 HB2 LEU B 45 10.730 -14.559 5.430 1.00 3.17 H new ATOM 0 HB3 LEU B 45 9.751 -14.904 6.842 1.00 3.17 H new ATOM 0 HG LEU B 45 12.718 -14.330 6.735 1.00 3.15 H new ATOM 0 HD11 LEU B 45 12.093 -12.497 8.262 1.00 3.11 H new ATOM 0 HD12 LEU B 45 11.227 -12.390 6.712 1.00 3.11 H new ATOM 0 HD13 LEU B 45 10.389 -12.998 8.159 1.00 3.11 H new ATOM 0 HD21 LEU B 45 12.779 -14.698 9.160 1.00 3.47 H new ATOM 0 HD22 LEU B 45 11.104 -15.297 9.108 1.00 3.47 H new ATOM 0 HD23 LEU B 45 12.395 -16.190 8.270 1.00 3.47 H new