USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 314 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 ASN : amide:sc= -0.561 K(o=-0.74,f=-4.2!) USER MOD Set 1.2: A 30 LYS NZ :NH3+ -139:sc= -0.183 (180deg=-0.754) USER MOD Set 2.1: A 8 THR OG1 : rot 171:sc= 0.994 USER MOD Set 2.2: A 10 SER OG : rot 87:sc= 1.14 USER MOD Single : A 4 THR OG1 : rot 17:sc= 0.741 USER MOD Single : A 6 LYS NZ :NH3+ 163:sc=-0.00357 (180deg=-0.0933) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= 0.208 (180deg=0.193) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -1.44 K(o=-1.4,f=-8.6!) USER MOD Single : A 34 LYS NZ :NH3+ -133:sc= -0.739 (180deg=-4.72!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -1.3 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -1.81! K(o=-1.8!,f=-0.024) USER MOD Single : A 41 ASN : amide:sc= -1.58 K(o=-1.6,f=-0.89) USER MOD Single : A 42 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.00902) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.141 K(o=-0.14,f=-7.3!) USER MOD Single : A 50 ASN : amide:sc= -3.98! C(o=-4!,f=-5!) USER MOD ----------------------------------------------------------------- ATOM 54 N THR A 4 4.904 -3.374 -7.572 1.00 41.22 N ATOM 55 CA THR A 4 4.128 -3.376 -8.806 1.00 10.13 C ATOM 56 C THR A 4 4.217 -4.725 -9.509 1.00 71.40 C ATOM 57 O THR A 4 5.298 -5.163 -9.900 1.00 4.15 O ATOM 58 CB THR A 4 4.605 -2.274 -9.771 1.00 75.32 C ATOM 59 OG1 THR A 4 5.396 -1.313 -9.065 1.00 4.21 O ATOM 60 CG2 THR A 4 3.420 -1.580 -10.427 1.00 24.10 C ATOM 0 HA THR A 4 3.092 -3.182 -8.528 1.00 10.13 H new ATOM 0 HB THR A 4 5.210 -2.740 -10.549 1.00 75.32 H new ATOM 0 HG1 THR A 4 5.689 -1.694 -8.211 1.00 4.21 H new ATOM 0 HG21 THR A 4 3.781 -0.806 -11.104 1.00 24.10 H new ATOM 0 HG22 THR A 4 2.836 -2.310 -10.988 1.00 24.10 H new ATOM 0 HG23 THR A 4 2.793 -1.127 -9.659 1.00 24.10 H new ATOM 68 N GLY A 5 3.071 -5.382 -9.668 1.00 43.51 N ATOM 69 CA GLY A 5 3.042 -6.675 -10.325 1.00 63.13 C ATOM 70 C GLY A 5 1.853 -6.828 -11.253 1.00 44.51 C ATOM 71 O GLY A 5 0.953 -5.988 -11.264 1.00 51.13 O ATOM 0 H GLY A 5 2.163 -5.041 -9.353 1.00 43.51 H new ATOM 0 HA2 GLY A 5 3.962 -6.811 -10.893 1.00 63.13 H new ATOM 0 HA3 GLY A 5 3.014 -7.462 -9.571 1.00 63.13 H new ATOM 75 N LYS A 6 1.850 -7.901 -12.036 1.00 34.33 N ATOM 76 CA LYS A 6 0.763 -8.162 -12.972 1.00 61.05 C ATOM 77 C LYS A 6 0.428 -9.649 -13.016 1.00 75.31 C ATOM 78 O LYS A 6 1.315 -10.493 -13.148 1.00 10.23 O ATOM 79 CB LYS A 6 1.140 -7.672 -14.372 1.00 65.23 C ATOM 80 CG LYS A 6 2.602 -7.283 -14.507 1.00 4.42 C ATOM 81 CD LYS A 6 2.946 -6.892 -15.934 1.00 64.14 C ATOM 82 CE LYS A 6 3.380 -5.437 -16.025 1.00 53.02 C ATOM 83 NZ LYS A 6 4.666 -5.196 -15.314 1.00 51.15 N ATOM 0 H LYS A 6 2.589 -8.604 -12.041 1.00 34.33 H new ATOM 0 HA LYS A 6 -0.117 -7.619 -12.628 1.00 61.05 H new ATOM 0 HB2 LYS A 6 0.913 -8.455 -15.095 1.00 65.23 H new ATOM 0 HB3 LYS A 6 0.519 -6.813 -14.627 1.00 65.23 H new ATOM 0 HG2 LYS A 6 2.821 -6.451 -13.838 1.00 4.42 H new ATOM 0 HG3 LYS A 6 3.231 -8.117 -14.196 1.00 4.42 H new ATOM 0 HD2 LYS A 6 3.744 -7.535 -16.306 1.00 64.14 H new ATOM 0 HD3 LYS A 6 2.080 -7.055 -16.576 1.00 64.14 H new ATOM 0 HE2 LYS A 6 3.486 -5.154 -17.072 1.00 53.02 H new ATOM 0 HE3 LYS A 6 2.605 -4.800 -15.600 1.00 53.02 H new ATOM 0 HZ1 LYS A 6 5.073 -4.292 -15.629 1.00 51.15 H new ATOM 0 HZ2 LYS A 6 4.494 -5.159 -14.289 1.00 51.15 H new ATOM 0 HZ3 LYS A 6 5.330 -5.968 -15.527 1.00 51.15 H new ATOM 97 N CYS A 7 -0.859 -9.965 -12.906 1.00 43.55 N ATOM 98 CA CYS A 7 -1.312 -11.350 -12.934 1.00 52.25 C ATOM 99 C CYS A 7 -2.255 -11.590 -14.110 1.00 43.13 C ATOM 100 O CYS A 7 -3.059 -10.726 -14.463 1.00 64.33 O ATOM 101 CB CYS A 7 -2.015 -11.705 -11.623 1.00 2.14 C ATOM 102 SG CYS A 7 -3.621 -12.537 -11.841 1.00 24.02 S ATOM 0 H CYS A 7 -1.606 -9.279 -12.797 1.00 43.55 H new ATOM 0 HA CYS A 7 -0.438 -11.990 -13.055 1.00 52.25 H new ATOM 0 HB2 CYS A 7 -1.361 -12.349 -11.036 1.00 2.14 H new ATOM 0 HB3 CYS A 7 -2.166 -10.793 -11.046 1.00 2.14 H new ATOM 107 N THR A 8 -2.151 -12.770 -14.714 1.00 24.02 N ATOM 108 CA THR A 8 -2.992 -13.124 -15.850 1.00 21.42 C ATOM 109 C THR A 8 -4.051 -14.146 -15.452 1.00 62.42 C ATOM 110 O THR A 8 -3.729 -15.245 -14.999 1.00 72.12 O ATOM 111 CB THR A 8 -2.156 -13.694 -17.012 1.00 12.52 C ATOM 112 OG1 THR A 8 -3.017 -14.093 -18.084 1.00 43.15 O ATOM 113 CG2 THR A 8 -1.327 -14.883 -16.550 1.00 51.35 C ATOM 0 H THR A 8 -1.492 -13.497 -14.435 1.00 24.02 H new ATOM 0 HA THR A 8 -3.481 -12.207 -16.179 1.00 21.42 H new ATOM 0 HB THR A 8 -1.479 -12.914 -17.361 1.00 12.52 H new ATOM 0 HG1 THR A 8 -2.477 -14.317 -18.871 1.00 43.15 H new ATOM 0 HG21 THR A 8 -0.745 -15.268 -17.387 1.00 51.35 H new ATOM 0 HG22 THR A 8 -0.652 -14.569 -15.754 1.00 51.35 H new ATOM 0 HG23 THR A 8 -1.989 -15.665 -16.177 1.00 51.35 H new ATOM 121 N LYS A 9 -5.316 -13.778 -15.625 1.00 22.42 N ATOM 122 CA LYS A 9 -6.424 -14.664 -15.286 1.00 3.30 C ATOM 123 C LYS A 9 -6.287 -16.004 -16.000 1.00 61.44 C ATOM 124 O LYS A 9 -6.858 -17.007 -15.573 1.00 22.55 O ATOM 125 CB LYS A 9 -7.757 -14.010 -15.656 1.00 71.31 C ATOM 126 CG LYS A 9 -8.967 -14.867 -15.326 1.00 22.32 C ATOM 127 CD LYS A 9 -9.070 -15.135 -13.834 1.00 11.44 C ATOM 128 CE LYS A 9 -10.472 -15.576 -13.442 1.00 50.11 C ATOM 129 NZ LYS A 9 -11.235 -14.480 -12.782 1.00 44.04 N ATOM 0 H LYS A 9 -5.600 -12.872 -15.998 1.00 22.42 H new ATOM 0 HA LYS A 9 -6.399 -14.842 -14.211 1.00 3.30 H new ATOM 0 HB2 LYS A 9 -7.843 -13.058 -15.132 1.00 71.31 H new ATOM 0 HB3 LYS A 9 -7.759 -13.788 -16.723 1.00 71.31 H new ATOM 0 HG2 LYS A 9 -9.873 -14.368 -15.670 1.00 22.32 H new ATOM 0 HG3 LYS A 9 -8.901 -15.813 -15.863 1.00 22.32 H new ATOM 0 HD2 LYS A 9 -8.353 -15.906 -13.551 1.00 11.44 H new ATOM 0 HD3 LYS A 9 -8.803 -14.234 -13.282 1.00 11.44 H new ATOM 0 HE2 LYS A 9 -11.009 -15.909 -14.330 1.00 50.11 H new ATOM 0 HE3 LYS A 9 -10.409 -16.431 -12.769 1.00 50.11 H new ATOM 0 HZ1 LYS A 9 -12.185 -14.821 -12.530 1.00 44.04 H new ATOM 0 HZ2 LYS A 9 -10.736 -14.179 -11.921 1.00 44.04 H new ATOM 0 HZ3 LYS A 9 -11.318 -13.674 -13.433 1.00 44.04 H new ATOM 143 N SER A 10 -5.525 -16.014 -17.090 1.00 34.42 N ATOM 144 CA SER A 10 -5.316 -17.232 -17.865 1.00 4.24 C ATOM 145 C SER A 10 -4.659 -18.313 -17.011 1.00 52.40 C ATOM 146 O SER A 10 -5.056 -19.477 -17.049 1.00 72.43 O ATOM 147 CB SER A 10 -4.449 -16.938 -19.091 1.00 31.12 C ATOM 148 OG SER A 10 -4.720 -15.647 -19.609 1.00 70.55 O ATOM 0 H SER A 10 -5.043 -15.193 -17.456 1.00 34.42 H new ATOM 0 HA SER A 10 -6.289 -17.595 -18.195 1.00 4.24 H new ATOM 0 HB2 SER A 10 -3.395 -17.011 -18.821 1.00 31.12 H new ATOM 0 HB3 SER A 10 -4.634 -17.688 -19.860 1.00 31.12 H new ATOM 0 HG SER A 10 -4.169 -14.985 -19.142 1.00 70.55 H new ATOM 154 N LYS A 11 -3.651 -17.918 -16.240 1.00 73.04 N ATOM 155 CA LYS A 11 -2.939 -18.850 -15.375 1.00 65.42 C ATOM 156 C LYS A 11 -3.311 -18.629 -13.913 1.00 4.43 C ATOM 157 O LYS A 11 -3.020 -19.462 -13.056 1.00 13.14 O ATOM 158 CB LYS A 11 -1.427 -18.694 -15.557 1.00 51.34 C ATOM 159 CG LYS A 11 -0.829 -19.677 -16.549 1.00 2.32 C ATOM 160 CD LYS A 11 0.185 -20.593 -15.883 1.00 54.43 C ATOM 161 CE LYS A 11 -0.481 -21.530 -14.888 1.00 21.14 C ATOM 162 NZ LYS A 11 0.516 -22.219 -14.022 1.00 44.13 N ATOM 0 H LYS A 11 -3.309 -16.958 -16.197 1.00 73.04 H new ATOM 0 HA LYS A 11 -3.230 -19.862 -15.656 1.00 65.42 H new ATOM 0 HB2 LYS A 11 -1.212 -17.679 -15.890 1.00 51.34 H new ATOM 0 HB3 LYS A 11 -0.938 -18.823 -14.591 1.00 51.34 H new ATOM 0 HG2 LYS A 11 -1.624 -20.275 -16.994 1.00 2.32 H new ATOM 0 HG3 LYS A 11 -0.349 -19.130 -17.360 1.00 2.32 H new ATOM 0 HD2 LYS A 11 0.704 -21.177 -16.643 1.00 54.43 H new ATOM 0 HD3 LYS A 11 0.938 -19.993 -15.372 1.00 54.43 H new ATOM 0 HE2 LYS A 11 -1.174 -20.965 -14.265 1.00 21.14 H new ATOM 0 HE3 LYS A 11 -1.069 -22.273 -15.426 1.00 21.14 H new ATOM 0 HZ1 LYS A 11 0.033 -22.923 -13.428 1.00 44.13 H new ATOM 0 HZ2 LYS A 11 1.223 -22.696 -14.618 1.00 44.13 H new ATOM 0 HZ3 LYS A 11 0.990 -21.520 -13.415 1.00 44.13 H new ATOM 176 N ASN A 12 -3.956 -17.500 -13.636 1.00 30.35 N ATOM 177 CA ASN A 12 -4.369 -17.170 -12.276 1.00 43.13 C ATOM 178 C ASN A 12 -3.156 -16.992 -11.368 1.00 10.03 C ATOM 179 O ASN A 12 -3.165 -17.420 -10.214 1.00 51.21 O ATOM 180 CB ASN A 12 -5.282 -18.263 -11.718 1.00 60.33 C ATOM 181 CG ASN A 12 -6.572 -17.705 -11.149 1.00 41.45 C ATOM 182 OD1 ASN A 12 -7.176 -16.799 -11.725 1.00 33.43 O ATOM 183 ND2 ASN A 12 -7.000 -18.243 -10.013 1.00 64.14 N ATOM 0 H ASN A 12 -4.204 -16.799 -14.334 1.00 30.35 H new ATOM 0 HA ASN A 12 -4.918 -16.229 -12.308 1.00 43.13 H new ATOM 0 HB2 ASN A 12 -5.515 -18.976 -12.509 1.00 60.33 H new ATOM 0 HB3 ASN A 12 -4.753 -18.812 -10.940 1.00 60.33 H new ATOM 0 HD21 ASN A 12 -7.862 -17.907 -9.583 1.00 64.14 H new ATOM 0 HD22 ASN A 12 -6.467 -18.992 -9.571 1.00 64.14 H new ATOM 190 N GLU A 13 -2.115 -16.357 -11.897 1.00 62.20 N ATOM 191 CA GLU A 13 -0.895 -16.123 -11.133 1.00 61.13 C ATOM 192 C GLU A 13 -0.337 -14.730 -11.412 1.00 72.33 C ATOM 193 O GLU A 13 -0.639 -14.122 -12.440 1.00 30.52 O ATOM 194 CB GLU A 13 0.156 -17.182 -11.471 1.00 62.45 C ATOM 195 CG GLU A 13 0.675 -17.092 -12.897 1.00 0.23 C ATOM 196 CD GLU A 13 1.510 -18.295 -13.291 1.00 52.32 C ATOM 197 OE1 GLU A 13 1.125 -19.427 -12.930 1.00 44.13 O ATOM 198 OE2 GLU A 13 2.547 -18.104 -13.960 1.00 72.31 O ATOM 0 H GLU A 13 -2.092 -15.996 -12.851 1.00 62.20 H new ATOM 0 HA GLU A 13 -1.142 -16.191 -10.074 1.00 61.13 H new ATOM 0 HB2 GLU A 13 0.994 -17.083 -10.781 1.00 62.45 H new ATOM 0 HB3 GLU A 13 -0.273 -18.171 -11.311 1.00 62.45 H new ATOM 0 HG2 GLU A 13 -0.168 -17.000 -13.581 1.00 0.23 H new ATOM 0 HG3 GLU A 13 1.274 -16.188 -13.005 1.00 0.23 H new ATOM 205 N CYS A 14 0.478 -14.230 -10.490 1.00 30.23 N ATOM 206 CA CYS A 14 1.078 -12.909 -10.634 1.00 31.33 C ATOM 207 C CYS A 14 2.601 -12.999 -10.618 1.00 22.12 C ATOM 208 O CYS A 14 3.172 -13.980 -10.141 1.00 32.41 O ATOM 209 CB CYS A 14 0.599 -11.984 -9.514 1.00 10.34 C ATOM 210 SG CYS A 14 0.733 -10.210 -9.906 1.00 44.13 S ATOM 0 H CYS A 14 0.738 -14.720 -9.634 1.00 30.23 H new ATOM 0 HA CYS A 14 0.766 -12.498 -11.594 1.00 31.33 H new ATOM 0 HB2 CYS A 14 -0.441 -12.217 -9.285 1.00 10.34 H new ATOM 0 HB3 CYS A 14 1.178 -12.191 -8.614 1.00 10.34 H new ATOM 370 N PHE A 25 6.790 -16.316 -10.151 1.00 23.22 N ATOM 371 CA PHE A 25 5.362 -16.416 -10.427 1.00 31.22 C ATOM 372 C PHE A 25 4.669 -17.301 -9.395 1.00 22.23 C ATOM 373 O PHE A 25 5.177 -18.363 -9.031 1.00 53.42 O ATOM 374 CB PHE A 25 5.130 -16.975 -11.832 1.00 64.22 C ATOM 375 CG PHE A 25 5.508 -18.422 -11.971 1.00 63.25 C ATOM 376 CD1 PHE A 25 6.816 -18.787 -12.248 1.00 40.21 C ATOM 377 CD2 PHE A 25 4.556 -19.418 -11.826 1.00 54.23 C ATOM 378 CE1 PHE A 25 7.167 -20.118 -12.377 1.00 3.54 C ATOM 379 CE2 PHE A 25 4.901 -20.750 -11.953 1.00 50.12 C ATOM 380 CZ PHE A 25 6.208 -21.100 -12.230 1.00 21.21 C ATOM 0 HA PHE A 25 4.935 -15.415 -10.367 1.00 31.22 H new ATOM 0 HB2 PHE A 25 4.078 -16.856 -12.093 1.00 64.22 H new ATOM 0 HB3 PHE A 25 5.705 -16.387 -12.548 1.00 64.22 H new ATOM 0 HD1 PHE A 25 7.570 -18.023 -12.364 1.00 40.21 H new ATOM 0 HD2 PHE A 25 3.532 -19.150 -11.611 1.00 54.23 H new ATOM 0 HE1 PHE A 25 8.190 -20.389 -12.592 1.00 3.54 H new ATOM 0 HE2 PHE A 25 4.149 -21.517 -11.836 1.00 50.12 H new ATOM 0 HZ PHE A 25 6.479 -22.140 -12.331 1.00 21.21 H new ATOM 390 N ILE A 26 3.508 -16.856 -8.927 1.00 30.13 N ATOM 391 CA ILE A 26 2.745 -17.607 -7.937 1.00 64.13 C ATOM 392 C ILE A 26 1.274 -17.694 -8.328 1.00 12.04 C ATOM 393 O ILE A 26 0.622 -16.677 -8.567 1.00 22.20 O ATOM 394 CB ILE A 26 2.857 -16.971 -6.539 1.00 63.30 C ATOM 395 CG1 ILE A 26 2.022 -17.760 -5.528 1.00 41.40 C ATOM 396 CG2 ILE A 26 2.413 -15.517 -6.582 1.00 3.35 C ATOM 397 CD1 ILE A 26 2.166 -17.262 -4.107 1.00 20.02 C ATOM 0 H ILE A 26 3.075 -15.979 -9.217 1.00 30.13 H new ATOM 0 HA ILE A 26 3.170 -18.610 -7.905 1.00 64.13 H new ATOM 0 HB ILE A 26 3.900 -17.002 -6.223 1.00 63.30 H new ATOM 0 HG12 ILE A 26 0.972 -17.710 -5.818 1.00 41.40 H new ATOM 0 HG13 ILE A 26 2.314 -18.809 -5.568 1.00 41.40 H new ATOM 0 HG21 ILE A 26 2.498 -15.081 -5.587 1.00 3.35 H new ATOM 0 HG22 ILE A 26 3.046 -14.964 -7.276 1.00 3.35 H new ATOM 0 HG23 ILE A 26 1.376 -15.463 -6.915 1.00 3.35 H new ATOM 0 HD11 ILE A 26 1.547 -17.867 -3.445 1.00 20.02 H new ATOM 0 HD12 ILE A 26 3.209 -17.338 -3.799 1.00 20.02 H new ATOM 0 HD13 ILE A 26 1.847 -16.221 -4.052 1.00 20.02 H new ATOM 409 N LYS A 27 0.755 -18.916 -8.388 1.00 53.43 N ATOM 410 CA LYS A 27 -0.641 -19.137 -8.746 1.00 73.33 C ATOM 411 C LYS A 27 -1.541 -19.034 -7.519 1.00 3.33 C ATOM 412 O LYS A 27 -1.150 -19.419 -6.416 1.00 54.31 O ATOM 413 CB LYS A 27 -0.810 -20.510 -9.401 1.00 25.54 C ATOM 414 CG LYS A 27 -0.708 -21.667 -8.422 1.00 21.34 C ATOM 415 CD LYS A 27 -0.545 -22.995 -9.142 1.00 61.02 C ATOM 416 CE LYS A 27 -1.412 -24.078 -8.519 1.00 12.22 C ATOM 417 NZ LYS A 27 -2.666 -24.297 -9.291 1.00 74.12 N ATOM 0 H LYS A 27 1.280 -19.768 -8.193 1.00 53.43 H new ATOM 0 HA LYS A 27 -0.934 -18.363 -9.456 1.00 73.33 H new ATOM 0 HB2 LYS A 27 -1.779 -20.550 -9.898 1.00 25.54 H new ATOM 0 HB3 LYS A 27 -0.051 -20.631 -10.174 1.00 25.54 H new ATOM 0 HG2 LYS A 27 0.140 -21.507 -7.756 1.00 21.34 H new ATOM 0 HG3 LYS A 27 -1.602 -21.697 -7.799 1.00 21.34 H new ATOM 0 HD2 LYS A 27 -0.810 -22.875 -10.193 1.00 61.02 H new ATOM 0 HD3 LYS A 27 0.501 -23.301 -9.110 1.00 61.02 H new ATOM 0 HE2 LYS A 27 -0.849 -25.010 -8.469 1.00 12.22 H new ATOM 0 HE3 LYS A 27 -1.660 -23.800 -7.495 1.00 12.22 H new ATOM 0 HZ1 LYS A 27 -3.229 -25.042 -8.834 1.00 74.12 H new ATOM 0 HZ2 LYS A 27 -3.216 -23.415 -9.317 1.00 74.12 H new ATOM 0 HZ3 LYS A 27 -2.430 -24.587 -10.261 1.00 74.12 H new ATOM 431 N CYS A 28 -2.747 -18.513 -7.717 1.00 10.10 N ATOM 432 CA CYS A 28 -3.703 -18.360 -6.627 1.00 1.40 C ATOM 433 C CYS A 28 -4.962 -19.181 -6.888 1.00 71.21 C ATOM 434 O CYS A 28 -5.423 -19.313 -8.022 1.00 15.20 O ATOM 435 CB CYS A 28 -4.071 -16.885 -6.447 1.00 22.51 C ATOM 436 SG CYS A 28 -2.639 -15.760 -6.420 1.00 2.24 S ATOM 0 H CYS A 28 -3.086 -18.189 -8.623 1.00 10.10 H new ATOM 0 HA CYS A 28 -3.235 -18.726 -5.713 1.00 1.40 H new ATOM 0 HB2 CYS A 28 -4.739 -16.587 -7.255 1.00 22.51 H new ATOM 0 HB3 CYS A 28 -4.627 -16.771 -5.516 1.00 22.51 H new ATOM 441 N PRO A 29 -5.532 -19.747 -5.814 1.00 72.52 N ATOM 442 CA PRO A 29 -6.746 -20.565 -5.901 1.00 62.10 C ATOM 443 C PRO A 29 -7.980 -19.737 -6.241 1.00 41.42 C ATOM 444 O PRO A 29 -7.870 -18.593 -6.684 1.00 72.25 O ATOM 445 CB PRO A 29 -6.873 -21.162 -4.497 1.00 43.31 C ATOM 446 CG PRO A 29 -6.161 -20.199 -3.611 1.00 12.25 C ATOM 447 CD PRO A 29 -5.036 -19.633 -4.432 1.00 54.34 C ATOM 0 HA PRO A 29 -6.678 -21.312 -6.692 1.00 62.10 H new ATOM 0 HB2 PRO A 29 -7.918 -21.270 -4.206 1.00 43.31 H new ATOM 0 HB3 PRO A 29 -6.424 -22.154 -4.446 1.00 43.31 H new ATOM 0 HG2 PRO A 29 -6.833 -19.410 -3.273 1.00 12.25 H new ATOM 0 HG3 PRO A 29 -5.781 -20.697 -2.719 1.00 12.25 H new ATOM 0 HD2 PRO A 29 -4.825 -18.598 -4.165 1.00 54.34 H new ATOM 0 HD3 PRO A 29 -4.112 -20.194 -4.289 1.00 54.34 H new ATOM 455 N LYS A 30 -9.155 -20.320 -6.031 1.00 21.12 N ATOM 456 CA LYS A 30 -10.411 -19.636 -6.313 1.00 51.23 C ATOM 457 C LYS A 30 -11.125 -19.253 -5.021 1.00 5.43 C ATOM 458 O LYS A 30 -12.294 -18.869 -5.036 1.00 13.31 O ATOM 459 CB LYS A 30 -11.320 -20.525 -7.166 1.00 4.25 C ATOM 460 CG LYS A 30 -11.024 -20.448 -8.653 1.00 41.23 C ATOM 461 CD LYS A 30 -10.707 -21.817 -9.230 1.00 63.15 C ATOM 462 CE LYS A 30 -9.223 -22.134 -9.130 1.00 25.34 C ATOM 463 NZ LYS A 30 -8.397 -21.183 -9.923 1.00 42.35 N ATOM 0 H LYS A 30 -9.264 -21.266 -5.666 1.00 21.12 H new ATOM 0 HA LYS A 30 -10.182 -18.724 -6.865 1.00 51.23 H new ATOM 0 HB2 LYS A 30 -11.216 -21.559 -6.836 1.00 4.25 H new ATOM 0 HB3 LYS A 30 -12.358 -20.239 -6.995 1.00 4.25 H new ATOM 0 HG2 LYS A 30 -11.882 -20.022 -9.174 1.00 41.23 H new ATOM 0 HG3 LYS A 30 -10.182 -19.777 -8.823 1.00 41.23 H new ATOM 0 HD2 LYS A 30 -11.279 -22.578 -8.699 1.00 63.15 H new ATOM 0 HD3 LYS A 30 -11.019 -21.854 -10.274 1.00 63.15 H new ATOM 0 HE2 LYS A 30 -8.914 -22.099 -8.085 1.00 25.34 H new ATOM 0 HE3 LYS A 30 -9.044 -23.150 -9.481 1.00 25.34 H new ATOM 0 HZ1 LYS A 30 -7.639 -21.703 -10.409 1.00 42.35 H new ATOM 0 HZ2 LYS A 30 -8.996 -20.706 -10.627 1.00 42.35 H new ATOM 0 HZ3 LYS A 30 -7.978 -20.474 -9.288 1.00 42.35 H new ATOM 477 N PHE A 31 -10.413 -19.358 -3.904 1.00 5.24 N ATOM 478 CA PHE A 31 -10.978 -19.022 -2.602 1.00 41.41 C ATOM 479 C PHE A 31 -10.848 -17.527 -2.322 1.00 70.23 C ATOM 480 O PHE A 31 -10.174 -16.804 -3.056 1.00 0.33 O ATOM 481 CB PHE A 31 -10.282 -19.821 -1.498 1.00 53.03 C ATOM 482 CG PHE A 31 -11.213 -20.278 -0.412 1.00 10.13 C ATOM 483 CD1 PHE A 31 -12.252 -21.151 -0.693 1.00 1.43 C ATOM 484 CD2 PHE A 31 -11.049 -19.834 0.891 1.00 74.33 C ATOM 485 CE1 PHE A 31 -13.110 -21.573 0.305 1.00 30.40 C ATOM 486 CE2 PHE A 31 -11.904 -20.254 1.893 1.00 50.05 C ATOM 487 CZ PHE A 31 -12.936 -21.124 1.599 1.00 13.52 C ATOM 0 H PHE A 31 -9.443 -19.673 -3.874 1.00 5.24 H new ATOM 0 HA PHE A 31 -12.037 -19.281 -2.616 1.00 41.41 H new ATOM 0 HB2 PHE A 31 -9.798 -20.691 -1.941 1.00 53.03 H new ATOM 0 HB3 PHE A 31 -9.496 -19.208 -1.057 1.00 53.03 H new ATOM 0 HD1 PHE A 31 -12.393 -21.506 -1.703 1.00 1.43 H new ATOM 0 HD2 PHE A 31 -10.245 -19.153 1.126 1.00 74.33 H new ATOM 0 HE1 PHE A 31 -13.916 -22.253 0.073 1.00 30.40 H new ATOM 0 HE2 PHE A 31 -11.765 -19.902 2.905 1.00 50.05 H new ATOM 0 HZ PHE A 31 -13.606 -21.452 2.380 1.00 13.52 H new ATOM 497 N ASP A 32 -11.499 -17.072 -1.257 1.00 64.42 N ATOM 498 CA ASP A 32 -11.456 -15.665 -0.879 1.00 53.40 C ATOM 499 C ASP A 32 -10.018 -15.202 -0.667 1.00 52.33 C ATOM 500 O ASP A 32 -9.134 -16.006 -0.376 1.00 43.44 O ATOM 501 CB ASP A 32 -12.273 -15.431 0.393 1.00 22.51 C ATOM 502 CG ASP A 32 -12.477 -13.959 0.689 1.00 45.55 C ATOM 503 OD1 ASP A 32 -12.646 -13.178 -0.272 1.00 72.30 O ATOM 504 OD2 ASP A 32 -12.467 -13.586 1.880 1.00 33.02 O ATOM 0 H ASP A 32 -12.063 -17.657 -0.640 1.00 64.42 H new ATOM 0 HA ASP A 32 -11.890 -15.083 -1.692 1.00 53.40 H new ATOM 0 HB2 ASP A 32 -13.244 -15.916 0.292 1.00 22.51 H new ATOM 0 HB3 ASP A 32 -11.768 -15.901 1.237 1.00 22.51 H new ATOM 509 N ASN A 33 -9.793 -13.900 -0.817 1.00 22.44 N ATOM 510 CA ASN A 33 -8.461 -13.331 -0.643 1.00 55.44 C ATOM 511 C ASN A 33 -7.441 -14.058 -1.513 1.00 61.13 C ATOM 512 O ASN A 33 -6.241 -14.029 -1.239 1.00 31.45 O ATOM 513 CB ASN A 33 -8.040 -13.403 0.826 1.00 71.23 C ATOM 514 CG ASN A 33 -6.793 -12.588 1.111 1.00 75.05 C ATOM 515 OD1 ASN A 33 -6.475 -11.646 0.385 1.00 50.02 O ATOM 516 ND2 ASN A 33 -6.081 -12.948 2.172 1.00 60.23 N ATOM 0 H ASN A 33 -10.514 -13.220 -1.058 1.00 22.44 H new ATOM 0 HA ASN A 33 -8.496 -12.286 -0.952 1.00 55.44 H new ATOM 0 HB2 ASN A 33 -8.856 -13.044 1.453 1.00 71.23 H new ATOM 0 HB3 ASN A 33 -7.861 -14.443 1.099 1.00 71.23 H new ATOM 0 HD21 ASN A 33 -5.232 -12.437 2.414 1.00 60.23 H new ATOM 0 HD22 ASN A 33 -6.383 -13.736 2.745 1.00 60.23 H new ATOM 523 N LYS A 34 -7.926 -14.710 -2.565 1.00 3.12 N ATOM 524 CA LYS A 34 -7.057 -15.444 -3.477 1.00 74.15 C ATOM 525 C LYS A 34 -7.578 -15.362 -4.909 1.00 14.33 C ATOM 526 O LYS A 34 -7.453 -16.311 -5.682 1.00 23.50 O ATOM 527 CB LYS A 34 -6.951 -16.908 -3.046 1.00 22.42 C ATOM 528 CG LYS A 34 -6.202 -17.104 -1.739 1.00 22.30 C ATOM 529 CD LYS A 34 -4.698 -17.109 -1.954 1.00 4.43 C ATOM 530 CE LYS A 34 -4.068 -18.402 -1.460 1.00 2.04 C ATOM 531 NZ LYS A 34 -2.913 -18.814 -2.304 1.00 64.30 N ATOM 0 H LYS A 34 -8.916 -14.745 -2.807 1.00 3.12 H new ATOM 0 HA LYS A 34 -6.067 -14.988 -3.442 1.00 74.15 H new ATOM 0 HB2 LYS A 34 -7.954 -17.322 -2.946 1.00 22.42 H new ATOM 0 HB3 LYS A 34 -6.449 -17.474 -3.831 1.00 22.42 H new ATOM 0 HG2 LYS A 34 -6.468 -16.309 -1.043 1.00 22.30 H new ATOM 0 HG3 LYS A 34 -6.508 -18.044 -1.281 1.00 22.30 H new ATOM 0 HD2 LYS A 34 -4.481 -16.979 -3.014 1.00 4.43 H new ATOM 0 HD3 LYS A 34 -4.252 -16.263 -1.431 1.00 4.43 H new ATOM 0 HE2 LYS A 34 -3.737 -18.274 -0.429 1.00 2.04 H new ATOM 0 HE3 LYS A 34 -4.817 -19.194 -1.458 1.00 2.04 H new ATOM 0 HZ1 LYS A 34 -2.995 -19.824 -2.536 1.00 64.30 H new ATOM 0 HZ2 LYS A 34 -2.908 -18.257 -3.182 1.00 64.30 H new ATOM 0 HZ3 LYS A 34 -2.027 -18.649 -1.785 1.00 64.30 H new ATOM 545 N LYS A 35 -8.163 -14.220 -5.256 1.00 4.00 N ATOM 546 CA LYS A 35 -8.700 -14.012 -6.595 1.00 55.51 C ATOM 547 C LYS A 35 -7.640 -13.427 -7.523 1.00 22.34 C ATOM 548 O LYS A 35 -6.707 -12.760 -7.074 1.00 14.23 O ATOM 549 CB LYS A 35 -9.914 -13.081 -6.540 1.00 50.34 C ATOM 550 CG LYS A 35 -9.548 -11.608 -6.463 1.00 74.55 C ATOM 551 CD LYS A 35 -10.785 -10.731 -6.375 1.00 54.41 C ATOM 552 CE LYS A 35 -10.470 -9.386 -5.738 1.00 51.22 C ATOM 553 NZ LYS A 35 -11.703 -8.592 -5.480 1.00 12.23 N ATOM 0 H LYS A 35 -8.277 -13.425 -4.628 1.00 4.00 H new ATOM 0 HA LYS A 35 -9.008 -14.980 -6.990 1.00 55.51 H new ATOM 0 HB2 LYS A 35 -10.530 -13.248 -7.424 1.00 50.34 H new ATOM 0 HB3 LYS A 35 -10.522 -13.341 -5.674 1.00 50.34 H new ATOM 0 HG2 LYS A 35 -8.915 -11.434 -5.593 1.00 74.55 H new ATOM 0 HG3 LYS A 35 -8.966 -11.330 -7.341 1.00 74.55 H new ATOM 0 HD2 LYS A 35 -11.194 -10.575 -7.373 1.00 54.41 H new ATOM 0 HD3 LYS A 35 -11.553 -11.240 -5.792 1.00 54.41 H new ATOM 0 HE2 LYS A 35 -9.937 -9.544 -4.800 1.00 51.22 H new ATOM 0 HE3 LYS A 35 -9.805 -8.822 -6.391 1.00 51.22 H new ATOM 0 HZ1 LYS A 35 -11.446 -7.683 -5.046 1.00 12.23 H new ATOM 0 HZ2 LYS A 35 -12.199 -8.419 -6.378 1.00 12.23 H new ATOM 0 HZ3 LYS A 35 -12.327 -9.119 -4.836 1.00 12.23 H new ATOM 567 N CYS A 36 -7.789 -13.681 -8.818 1.00 62.24 N ATOM 568 CA CYS A 36 -6.845 -13.180 -9.810 1.00 3.12 C ATOM 569 C CYS A 36 -7.562 -12.361 -10.879 1.00 74.42 C ATOM 570 O CYS A 36 -8.648 -12.726 -11.332 1.00 40.14 O ATOM 571 CB CYS A 36 -6.092 -14.342 -10.461 1.00 41.20 C ATOM 572 SG CYS A 36 -4.345 -13.982 -10.830 1.00 42.35 S ATOM 0 H CYS A 36 -8.555 -14.231 -9.206 1.00 62.24 H new ATOM 0 HA CYS A 36 -6.131 -12.533 -9.301 1.00 3.12 H new ATOM 0 HB2 CYS A 36 -6.142 -15.208 -9.801 1.00 41.20 H new ATOM 0 HB3 CYS A 36 -6.599 -14.616 -11.386 1.00 41.20 H new ATOM 577 N THR A 37 -6.948 -11.252 -11.279 1.00 72.11 N ATOM 578 CA THR A 37 -7.528 -10.381 -12.294 1.00 25.12 C ATOM 579 C THR A 37 -6.498 -10.014 -13.356 1.00 61.23 C ATOM 580 O THR A 37 -5.377 -10.524 -13.352 1.00 51.21 O ATOM 581 CB THR A 37 -8.089 -9.089 -11.671 1.00 43.11 C ATOM 582 OG1 THR A 37 -8.334 -9.285 -10.274 1.00 0.30 O ATOM 583 CG2 THR A 37 -9.377 -8.670 -12.363 1.00 42.44 C ATOM 0 H THR A 37 -6.049 -10.936 -10.916 1.00 72.11 H new ATOM 0 HA THR A 37 -8.344 -10.935 -12.758 1.00 25.12 H new ATOM 0 HB THR A 37 -7.351 -8.298 -11.802 1.00 43.11 H new ATOM 0 HG1 THR A 37 -8.689 -8.458 -9.885 1.00 0.30 H new ATOM 0 HG21 THR A 37 -9.755 -7.755 -11.906 1.00 42.44 H new ATOM 0 HG22 THR A 37 -9.181 -8.493 -13.421 1.00 42.44 H new ATOM 0 HG23 THR A 37 -10.120 -9.461 -12.259 1.00 42.44 H new ATOM 591 N LYS A 38 -6.884 -9.126 -14.266 1.00 71.21 N ATOM 592 CA LYS A 38 -5.994 -8.688 -15.335 1.00 31.41 C ATOM 593 C LYS A 38 -4.626 -8.304 -14.780 1.00 71.04 C ATOM 594 O LYS A 38 -4.491 -7.992 -13.597 1.00 42.22 O ATOM 595 CB LYS A 38 -6.606 -7.501 -16.081 1.00 43.34 C ATOM 596 CG LYS A 38 -6.671 -7.697 -17.586 1.00 53.32 C ATOM 597 CD LYS A 38 -6.283 -6.430 -18.331 1.00 32.31 C ATOM 598 CE LYS A 38 -7.363 -5.365 -18.219 1.00 3.33 C ATOM 599 NZ LYS A 38 -8.434 -5.551 -19.236 1.00 42.04 N ATOM 0 H LYS A 38 -7.808 -8.695 -14.285 1.00 71.21 H new ATOM 0 HA LYS A 38 -5.864 -9.518 -16.030 1.00 31.41 H new ATOM 0 HB2 LYS A 38 -7.613 -7.324 -15.702 1.00 43.34 H new ATOM 0 HB3 LYS A 38 -6.022 -6.606 -15.864 1.00 43.34 H new ATOM 0 HG2 LYS A 38 -6.005 -8.510 -17.877 1.00 53.32 H new ATOM 0 HG3 LYS A 38 -7.680 -7.994 -17.872 1.00 53.32 H new ATOM 0 HD2 LYS A 38 -5.346 -6.043 -17.930 1.00 32.31 H new ATOM 0 HD3 LYS A 38 -6.108 -6.663 -19.381 1.00 32.31 H new ATOM 0 HE2 LYS A 38 -7.801 -5.395 -17.221 1.00 3.33 H new ATOM 0 HE3 LYS A 38 -6.914 -4.379 -18.340 1.00 3.33 H new ATOM 0 HZ1 LYS A 38 -9.150 -4.805 -19.126 1.00 42.04 H new ATOM 0 HZ2 LYS A 38 -8.021 -5.497 -20.189 1.00 42.04 H new ATOM 0 HZ3 LYS A 38 -8.880 -6.481 -19.105 1.00 42.04 H new ATOM 613 N ASP A 39 -3.616 -8.328 -15.642 1.00 44.44 N ATOM 614 CA ASP A 39 -2.258 -7.979 -15.239 1.00 53.01 C ATOM 615 C ASP A 39 -2.177 -6.517 -14.811 1.00 32.00 C ATOM 616 O ASP A 39 -1.757 -6.209 -13.696 1.00 52.05 O ATOM 617 CB ASP A 39 -1.279 -8.243 -16.384 1.00 54.13 C ATOM 618 CG ASP A 39 -1.891 -7.967 -17.744 1.00 30.22 C ATOM 619 OD1 ASP A 39 -1.741 -6.832 -18.243 1.00 61.23 O ATOM 620 OD2 ASP A 39 -2.519 -8.887 -18.309 1.00 11.41 O ATOM 0 H ASP A 39 -3.711 -8.585 -16.624 1.00 44.44 H new ATOM 0 HA ASP A 39 -1.986 -8.604 -14.388 1.00 53.01 H new ATOM 0 HB2 ASP A 39 -0.395 -7.619 -16.253 1.00 54.13 H new ATOM 0 HB3 ASP A 39 -0.946 -9.280 -16.342 1.00 54.13 H new ATOM 625 N ASN A 40 -2.581 -5.621 -15.705 1.00 53.51 N ATOM 626 CA ASN A 40 -2.553 -4.190 -15.420 1.00 63.53 C ATOM 627 C ASN A 40 -3.772 -3.774 -14.603 1.00 23.22 C ATOM 628 O ASN A 40 -3.873 -2.631 -14.159 1.00 30.41 O ATOM 629 CB ASN A 40 -2.501 -3.391 -16.724 1.00 14.34 C ATOM 630 CG ASN A 40 -1.112 -3.364 -17.331 1.00 52.03 C ATOM 631 OD1 ASN A 40 -0.707 -2.372 -17.938 1.00 60.51 O ATOM 632 ND2 ASN A 40 -0.375 -4.457 -17.170 1.00 51.14 N ATOM 0 H ASN A 40 -2.932 -5.860 -16.633 1.00 53.51 H new ATOM 0 HA ASN A 40 -1.658 -3.978 -14.836 1.00 63.53 H new ATOM 0 HB2 ASN A 40 -3.199 -3.824 -17.440 1.00 14.34 H new ATOM 0 HB3 ASN A 40 -2.832 -2.370 -16.534 1.00 14.34 H new ATOM 0 HD21 ASN A 40 0.568 -4.498 -17.557 1.00 51.14 H new ATOM 0 HD22 ASN A 40 -0.752 -5.256 -16.659 1.00 51.14 H new ATOM 639 N ASN A 41 -4.695 -4.711 -14.408 1.00 5.42 N ATOM 640 CA ASN A 41 -5.907 -4.441 -13.644 1.00 31.34 C ATOM 641 C ASN A 41 -5.571 -3.821 -12.291 1.00 30.43 C ATOM 642 O ASN A 41 -5.570 -2.600 -12.138 1.00 4.31 O ATOM 643 CB ASN A 41 -6.705 -5.731 -13.442 1.00 61.20 C ATOM 644 CG ASN A 41 -7.874 -5.546 -12.494 1.00 51.22 C ATOM 645 OD1 ASN A 41 -8.887 -4.943 -12.851 1.00 21.45 O ATOM 646 ND2 ASN A 41 -7.739 -6.064 -11.279 1.00 65.11 N ATOM 0 H ASN A 41 -4.626 -5.663 -14.768 1.00 5.42 H new ATOM 0 HA ASN A 41 -6.512 -3.731 -14.209 1.00 31.34 H new ATOM 0 HB2 ASN A 41 -7.074 -6.081 -14.406 1.00 61.20 H new ATOM 0 HB3 ASN A 41 -6.045 -6.506 -13.053 1.00 61.20 H new ATOM 0 HD21 ASN A 41 -8.493 -5.970 -10.598 1.00 65.11 H new ATOM 0 HD22 ASN A 41 -6.882 -6.556 -11.027 1.00 65.11 H new ATOM 653 N LYS A 42 -5.286 -4.672 -11.311 1.00 22.13 N ATOM 654 CA LYS A 42 -4.946 -4.210 -9.970 1.00 42.13 C ATOM 655 C LYS A 42 -4.113 -5.252 -9.230 1.00 42.34 C ATOM 656 O LYS A 42 -4.263 -5.438 -8.023 1.00 32.05 O ATOM 657 CB LYS A 42 -6.218 -3.901 -9.177 1.00 64.31 C ATOM 658 CG LYS A 42 -6.857 -2.574 -9.546 1.00 12.24 C ATOM 659 CD LYS A 42 -7.921 -2.169 -8.539 1.00 72.01 C ATOM 660 CE LYS A 42 -9.259 -2.824 -8.848 1.00 42.34 C ATOM 661 NZ LYS A 42 -9.493 -4.031 -8.009 1.00 1.15 N ATOM 0 H LYS A 42 -5.284 -5.686 -11.420 1.00 22.13 H new ATOM 0 HA LYS A 42 -4.355 -3.299 -10.066 1.00 42.13 H new ATOM 0 HB2 LYS A 42 -6.941 -4.700 -9.340 1.00 64.31 H new ATOM 0 HB3 LYS A 42 -5.981 -3.897 -8.113 1.00 64.31 H new ATOM 0 HG2 LYS A 42 -6.090 -1.801 -9.597 1.00 12.24 H new ATOM 0 HG3 LYS A 42 -7.302 -2.647 -10.538 1.00 12.24 H new ATOM 0 HD2 LYS A 42 -7.600 -2.450 -7.536 1.00 72.01 H new ATOM 0 HD3 LYS A 42 -8.035 -1.085 -8.545 1.00 72.01 H new ATOM 0 HE2 LYS A 42 -10.062 -2.106 -8.682 1.00 42.34 H new ATOM 0 HE3 LYS A 42 -9.292 -3.102 -9.901 1.00 42.34 H new ATOM 0 HZ1 LYS A 42 -10.306 -4.561 -8.382 1.00 1.15 H new ATOM 0 HZ2 LYS A 42 -8.647 -4.636 -8.028 1.00 1.15 H new ATOM 0 HZ3 LYS A 42 -9.689 -3.740 -7.030 1.00 1.15 H new ATOM 675 N CYS A 43 -3.233 -5.928 -9.962 1.00 53.30 N ATOM 676 CA CYS A 43 -2.375 -6.950 -9.376 1.00 33.13 C ATOM 677 C CYS A 43 -1.211 -6.315 -8.620 1.00 71.53 C ATOM 678 O CYS A 43 -0.486 -5.480 -9.162 1.00 12.24 O ATOM 679 CB CYS A 43 -1.843 -7.884 -10.464 1.00 63.30 C ATOM 680 SG CYS A 43 -0.447 -8.927 -9.931 1.00 40.25 S ATOM 0 H CYS A 43 -3.096 -5.786 -10.963 1.00 53.30 H new ATOM 0 HA CYS A 43 -2.971 -7.529 -8.670 1.00 33.13 H new ATOM 0 HB2 CYS A 43 -2.654 -8.528 -10.804 1.00 63.30 H new ATOM 0 HB3 CYS A 43 -1.530 -7.286 -11.320 1.00 63.30 H new ATOM 685 N THR A 44 -1.037 -6.718 -7.365 1.00 71.44 N ATOM 686 CA THR A 44 0.037 -6.190 -6.535 1.00 5.41 C ATOM 687 C THR A 44 0.514 -7.228 -5.525 1.00 53.42 C ATOM 688 O THR A 44 -0.197 -8.186 -5.223 1.00 32.12 O ATOM 689 CB THR A 44 -0.407 -4.922 -5.780 1.00 74.53 C ATOM 690 OG1 THR A 44 -1.836 -4.828 -5.782 1.00 12.41 O ATOM 691 CG2 THR A 44 0.189 -3.676 -6.417 1.00 24.25 C ATOM 0 H THR A 44 -1.627 -7.409 -6.902 1.00 71.44 H new ATOM 0 HA THR A 44 0.858 -5.936 -7.206 1.00 5.41 H new ATOM 0 HB THR A 44 -0.048 -4.992 -4.753 1.00 74.53 H new ATOM 0 HG1 THR A 44 -2.111 -4.021 -5.299 1.00 12.41 H new ATOM 0 HG21 THR A 44 -0.139 -2.794 -5.867 1.00 24.25 H new ATOM 0 HG22 THR A 44 1.277 -3.738 -6.389 1.00 24.25 H new ATOM 0 HG23 THR A 44 -0.144 -3.602 -7.452 1.00 24.25 H new ATOM 699 N VAL A 45 1.721 -7.031 -5.006 1.00 3.54 N ATOM 700 CA VAL A 45 2.292 -7.949 -4.028 1.00 20.22 C ATOM 701 C VAL A 45 2.328 -7.321 -2.639 1.00 43.22 C ATOM 702 O VAL A 45 2.972 -6.293 -2.428 1.00 65.13 O ATOM 703 CB VAL A 45 3.718 -8.375 -4.424 1.00 21.42 C ATOM 704 CG1 VAL A 45 4.323 -9.273 -3.355 1.00 63.34 C ATOM 705 CG2 VAL A 45 3.709 -9.073 -5.776 1.00 2.13 C ATOM 0 H VAL A 45 2.323 -6.243 -5.247 1.00 3.54 H new ATOM 0 HA VAL A 45 1.650 -8.830 -4.008 1.00 20.22 H new ATOM 0 HB VAL A 45 4.336 -7.481 -4.506 1.00 21.42 H new ATOM 0 HG11 VAL A 45 5.331 -9.564 -3.652 1.00 63.34 H new ATOM 0 HG12 VAL A 45 4.365 -8.734 -2.408 1.00 63.34 H new ATOM 0 HG13 VAL A 45 3.707 -10.165 -3.238 1.00 63.34 H new ATOM 0 HG21 VAL A 45 4.725 -9.367 -6.040 1.00 2.13 H new ATOM 0 HG22 VAL A 45 3.076 -9.959 -5.724 1.00 2.13 H new ATOM 0 HG23 VAL A 45 3.319 -8.393 -6.534 1.00 2.13 H new ATOM 715 N ASP A 46 1.633 -7.945 -1.695 1.00 60.31 N ATOM 716 CA ASP A 46 1.587 -7.448 -0.325 1.00 34.41 C ATOM 717 C ASP A 46 1.671 -8.599 0.673 1.00 3.25 C ATOM 718 O ASP A 46 1.242 -9.717 0.387 1.00 24.21 O ATOM 719 CB ASP A 46 0.304 -6.649 -0.093 1.00 14.21 C ATOM 720 CG ASP A 46 0.179 -5.468 -1.036 1.00 32.14 C ATOM 721 OD1 ASP A 46 0.330 -4.319 -0.571 1.00 15.34 O ATOM 722 OD2 ASP A 46 -0.069 -5.693 -2.239 1.00 23.45 O ATOM 0 H ASP A 46 1.094 -8.796 -1.853 1.00 60.31 H new ATOM 0 HA ASP A 46 2.446 -6.794 -0.172 1.00 34.41 H new ATOM 0 HB2 ASP A 46 -0.557 -7.305 -0.221 1.00 14.21 H new ATOM 0 HB3 ASP A 46 0.283 -6.292 0.937 1.00 14.21 H new ATOM 727 N THR A 47 2.228 -8.317 1.847 1.00 25.43 N ATOM 728 CA THR A 47 2.372 -9.328 2.887 1.00 32.23 C ATOM 729 C THR A 47 1.825 -8.828 4.219 1.00 10.04 C ATOM 730 O THR A 47 1.776 -9.571 5.200 1.00 65.01 O ATOM 731 CB THR A 47 3.845 -9.739 3.072 1.00 72.42 C ATOM 732 OG1 THR A 47 4.672 -9.029 2.144 1.00 52.51 O ATOM 733 CG2 THR A 47 4.018 -11.237 2.869 1.00 31.12 C ATOM 0 H THR A 47 2.587 -7.397 2.101 1.00 25.43 H new ATOM 0 HA THR A 47 1.798 -10.197 2.564 1.00 32.23 H new ATOM 0 HB THR A 47 4.144 -9.489 4.090 1.00 72.42 H new ATOM 0 HG1 THR A 47 5.607 -9.295 2.269 1.00 52.51 H new ATOM 0 HG21 THR A 47 5.066 -11.504 3.005 1.00 31.12 H new ATOM 0 HG22 THR A 47 3.410 -11.775 3.596 1.00 31.12 H new ATOM 0 HG23 THR A 47 3.702 -11.506 1.861 1.00 31.12 H new ATOM 741 N TYR A 48 1.414 -7.565 4.248 1.00 73.32 N ATOM 742 CA TYR A 48 0.871 -6.965 5.461 1.00 25.21 C ATOM 743 C TYR A 48 -0.574 -7.399 5.684 1.00 31.03 C ATOM 744 O TYR A 48 -0.994 -7.639 6.815 1.00 20.43 O ATOM 745 CB TYR A 48 0.951 -5.440 5.380 1.00 2.23 C ATOM 746 CG TYR A 48 2.171 -4.860 6.061 1.00 74.40 C ATOM 747 CD1 TYR A 48 2.042 -3.979 7.128 1.00 71.51 C ATOM 748 CD2 TYR A 48 3.451 -5.193 5.637 1.00 42.41 C ATOM 749 CE1 TYR A 48 3.153 -3.447 7.753 1.00 41.14 C ATOM 750 CE2 TYR A 48 4.568 -4.666 6.256 1.00 30.14 C ATOM 751 CZ TYR A 48 4.414 -3.794 7.314 1.00 52.45 C ATOM 752 OH TYR A 48 5.524 -3.266 7.932 1.00 12.14 O ATOM 0 H TYR A 48 1.447 -6.937 3.445 1.00 73.32 H new ATOM 0 HA TYR A 48 1.468 -7.309 6.305 1.00 25.21 H new ATOM 0 HB2 TYR A 48 0.953 -5.140 4.332 1.00 2.23 H new ATOM 0 HB3 TYR A 48 0.056 -5.013 5.832 1.00 2.23 H new ATOM 0 HD1 TYR A 48 1.056 -3.706 7.474 1.00 71.51 H new ATOM 0 HD2 TYR A 48 3.575 -5.876 4.809 1.00 42.41 H new ATOM 0 HE1 TYR A 48 3.035 -2.763 8.581 1.00 41.14 H new ATOM 0 HE2 TYR A 48 5.556 -4.935 5.914 1.00 30.14 H new ATOM 0 HH TYR A 48 6.334 -3.613 7.502 1.00 12.14 H new ATOM 762 N ASN A 49 -1.330 -7.497 4.596 1.00 73.33 N ATOM 763 CA ASN A 49 -2.729 -7.902 4.671 1.00 73.31 C ATOM 764 C ASN A 49 -2.868 -9.412 4.503 1.00 33.31 C ATOM 765 O ASN A 49 -3.955 -9.919 4.227 1.00 41.20 O ATOM 766 CB ASN A 49 -3.549 -7.181 3.599 1.00 61.11 C ATOM 767 CG ASN A 49 -2.882 -7.220 2.238 1.00 42.34 C ATOM 768 OD1 ASN A 49 -1.998 -8.041 1.990 1.00 13.41 O ATOM 769 ND2 ASN A 49 -3.303 -6.329 1.347 1.00 22.12 N ATOM 0 H ASN A 49 -0.998 -7.302 3.652 1.00 73.33 H new ATOM 0 HA ASN A 49 -3.108 -7.627 5.655 1.00 73.31 H new ATOM 0 HB2 ASN A 49 -4.536 -7.639 3.530 1.00 61.11 H new ATOM 0 HB3 ASN A 49 -3.700 -6.143 3.897 1.00 61.11 H new ATOM 0 HD21 ASN A 49 -2.891 -6.307 0.414 1.00 22.12 H new ATOM 0 HD22 ASN A 49 -4.038 -5.667 1.596 1.00 22.12 H new ATOM 776 N ASN A 50 -1.760 -10.126 4.673 1.00 43.43 N ATOM 777 CA ASN A 50 -1.758 -11.578 4.540 1.00 4.11 C ATOM 778 C ASN A 50 -2.456 -12.008 3.254 1.00 51.23 C ATOM 779 O ASN A 50 -2.945 -13.132 3.147 1.00 51.03 O ATOM 780 CB ASN A 50 -2.444 -12.222 5.746 1.00 13.02 C ATOM 781 CG ASN A 50 -3.931 -11.928 5.790 1.00 74.43 C ATOM 782 OD1 ASN A 50 -4.377 -11.026 6.499 1.00 21.32 O ATOM 783 ND2 ASN A 50 -4.707 -12.692 5.029 1.00 55.41 N ATOM 0 H ASN A 50 -0.852 -9.722 4.903 1.00 43.43 H new ATOM 0 HA ASN A 50 -0.721 -11.913 4.498 1.00 4.11 H new ATOM 0 HB2 ASN A 50 -2.290 -13.301 5.715 1.00 13.02 H new ATOM 0 HB3 ASN A 50 -1.977 -11.860 6.662 1.00 13.02 H new ATOM 0 HD21 ASN A 50 -5.716 -12.542 5.017 1.00 55.41 H new ATOM 0 HD22 ASN A 50 -4.294 -13.428 4.457 1.00 55.41 H new ATOM 790 N ALA A 51 -2.498 -11.105 2.279 1.00 10.24 N ATOM 791 CA ALA A 51 -3.134 -11.391 0.999 1.00 22.14 C ATOM 792 C ALA A 51 -2.097 -11.743 -0.062 1.00 30.41 C ATOM 793 O ALA A 51 -0.988 -11.209 -0.063 1.00 11.34 O ATOM 794 CB ALA A 51 -3.971 -10.203 0.549 1.00 62.15 C ATOM 0 H ALA A 51 -2.099 -10.169 2.352 1.00 10.24 H new ATOM 0 HA ALA A 51 -3.788 -12.253 1.130 1.00 22.14 H new ATOM 0 HB1 ALA A 51 -4.440 -10.430 -0.408 1.00 62.15 H new ATOM 0 HB2 ALA A 51 -4.742 -9.999 1.292 1.00 62.15 H new ATOM 0 HB3 ALA A 51 -3.331 -9.327 0.441 1.00 62.15 H new ATOM 800 N VAL A 52 -2.465 -12.647 -0.965 1.00 24.34 N ATOM 801 CA VAL A 52 -1.566 -13.071 -2.032 1.00 52.10 C ATOM 802 C VAL A 52 -1.556 -12.062 -3.175 1.00 2.45 C ATOM 803 O VAL A 52 -2.486 -11.269 -3.324 1.00 44.44 O ATOM 804 CB VAL A 52 -1.964 -14.452 -2.585 1.00 71.14 C ATOM 805 CG1 VAL A 52 -1.789 -15.525 -1.521 1.00 44.32 C ATOM 806 CG2 VAL A 52 -3.396 -14.428 -3.098 1.00 40.34 C ATOM 0 H VAL A 52 -3.379 -13.099 -0.979 1.00 24.34 H new ATOM 0 HA VAL A 52 -0.568 -13.135 -1.599 1.00 52.10 H new ATOM 0 HB VAL A 52 -1.306 -14.692 -3.420 1.00 71.14 H new ATOM 0 HG11 VAL A 52 -2.075 -16.494 -1.931 1.00 44.32 H new ATOM 0 HG12 VAL A 52 -0.746 -15.558 -1.206 1.00 44.32 H new ATOM 0 HG13 VAL A 52 -2.420 -15.293 -0.663 1.00 44.32 H new ATOM 0 HG21 VAL A 52 -3.660 -15.412 -3.485 1.00 40.34 H new ATOM 0 HG22 VAL A 52 -4.070 -14.166 -2.283 1.00 40.34 H new ATOM 0 HG23 VAL A 52 -3.485 -13.689 -3.894 1.00 40.34 H new ATOM 816 N ASP A 53 -0.499 -12.097 -3.978 1.00 63.12 N ATOM 817 CA ASP A 53 -0.367 -11.186 -5.109 1.00 74.35 C ATOM 818 C ASP A 53 -1.113 -11.722 -6.328 1.00 10.22 C ATOM 819 O ASP A 53 -0.594 -12.557 -7.069 1.00 31.21 O ATOM 820 CB ASP A 53 1.108 -10.974 -5.452 1.00 1.31 C ATOM 821 CG ASP A 53 2.029 -11.359 -4.310 1.00 54.24 C ATOM 822 OD1 ASP A 53 3.000 -12.104 -4.557 1.00 4.31 O ATOM 823 OD2 ASP A 53 1.778 -10.915 -3.171 1.00 13.52 O ATOM 0 H ASP A 53 0.279 -12.747 -3.867 1.00 63.12 H new ATOM 0 HA ASP A 53 -0.807 -10.230 -4.826 1.00 74.35 H new ATOM 0 HB2 ASP A 53 1.361 -11.563 -6.334 1.00 1.31 H new ATOM 0 HB3 ASP A 53 1.271 -9.928 -5.710 1.00 1.31 H new ATOM 828 N CYS A 54 -2.334 -11.236 -6.529 1.00 24.44 N ATOM 829 CA CYS A 54 -3.152 -11.667 -7.656 1.00 13.44 C ATOM 830 C CYS A 54 -4.284 -10.677 -7.915 1.00 15.35 C ATOM 831 O CYS A 54 -5.096 -10.400 -7.031 1.00 23.44 O ATOM 832 CB CYS A 54 -3.728 -13.059 -7.392 1.00 71.43 C ATOM 833 SG CYS A 54 -2.706 -14.421 -8.040 1.00 24.15 S ATOM 0 H CYS A 54 -2.778 -10.544 -5.926 1.00 24.44 H new ATOM 0 HA CYS A 54 -2.517 -11.706 -8.541 1.00 13.44 H new ATOM 0 HB2 CYS A 54 -3.852 -13.191 -6.317 1.00 71.43 H new ATOM 0 HB3 CYS A 54 -4.721 -13.120 -7.837 1.00 71.43 H new ATOM 838 N ASP A 55 -4.332 -10.147 -9.132 1.00 15.13 N ATOM 839 CA ASP A 55 -5.365 -9.189 -9.508 1.00 55.14 C ATOM 840 C ASP A 55 -5.069 -8.580 -10.875 1.00 54.05 C ATOM 841 O ASP A 55 -5.347 -7.404 -11.116 1.00 34.25 O ATOM 842 CB ASP A 55 -5.474 -8.084 -8.457 1.00 0.33 C ATOM 843 CG ASP A 55 -6.725 -8.212 -7.609 1.00 44.44 C ATOM 844 OD1 ASP A 55 -7.339 -9.299 -7.618 1.00 53.15 O ATOM 845 OD2 ASP A 55 -7.088 -7.225 -6.936 1.00 53.24 O ATOM 0 H ASP A 55 -3.668 -10.364 -9.875 1.00 15.13 H new ATOM 0 HA ASP A 55 -6.315 -9.720 -9.564 1.00 55.14 H new ATOM 0 HB2 ASP A 55 -4.596 -8.113 -7.811 1.00 0.33 H new ATOM 0 HB3 ASP A 55 -5.473 -7.113 -8.953 1.00 0.33 H new