USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 318 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 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.193 X(o=0.19,f=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.102 X(o=-0.1,f=-0.48) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 160:sc= 0.00414 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0.875 K(o=0.88,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= -0.0401 X(o=-0.04,f=-0.0025) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 HIS : no HD1:sc= -0.132 X(o=-0.13,f=-0.07) USER MOD Single : A 69 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.047) USER MOD Single : A 70 ASN : amide:sc= 0.0281 X(o=0.028,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 24 -15.448 -19.839 -3.967 1.00 0.00 N ATOM 2 CA GLY A 24 -14.732 -18.772 -3.238 1.00 0.00 C ATOM 3 C GLY A 24 -13.475 -19.310 -2.576 1.00 0.00 C ATOM 4 O GLY A 24 -13.563 -20.096 -1.630 1.00 0.00 O ATOM 0 HA2 GLY A 24 -14.469 -17.970 -3.928 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -15.388 -18.340 -2.482 1.00 0.00 H new ATOM 10 N ALA A 25 -12.298 -18.908 -3.068 1.00 0.00 N ATOM 11 CA ALA A 25 -10.998 -19.237 -2.467 1.00 0.00 C ATOM 12 C ALA A 25 -10.762 -18.518 -1.116 1.00 0.00 C ATOM 13 O ALA A 25 -11.516 -17.620 -0.724 1.00 0.00 O ATOM 14 CB ALA A 25 -9.904 -18.885 -3.486 1.00 0.00 C ATOM 0 H ALA A 25 -12.219 -18.336 -3.909 1.00 0.00 H new ATOM 0 HA ALA A 25 -10.975 -20.302 -2.235 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.926 -19.119 -3.066 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -10.056 -19.464 -4.397 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.953 -17.821 -3.720 1.00 0.00 H new ATOM 20 N SER A 26 -9.679 -18.886 -0.424 1.00 0.00 N ATOM 21 CA SER A 26 -9.202 -18.252 0.816 1.00 0.00 C ATOM 22 C SER A 26 -7.969 -17.368 0.572 1.00 0.00 C ATOM 23 O SER A 26 -7.238 -17.542 -0.407 1.00 0.00 O ATOM 24 CB SER A 26 -8.890 -19.333 1.863 1.00 0.00 C ATOM 25 OG SER A 26 -7.996 -20.323 1.364 1.00 0.00 O ATOM 0 H SER A 26 -9.087 -19.662 -0.720 1.00 0.00 H new ATOM 0 HA SER A 26 -9.994 -17.602 1.188 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.455 -18.866 2.747 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.818 -19.810 2.178 1.00 0.00 H new ATOM 0 HG SER A 26 -7.823 -20.989 2.062 1.00 0.00 H new ATOM 31 N GLU A 27 -7.710 -16.432 1.487 1.00 0.00 N ATOM 32 CA GLU A 27 -6.540 -15.543 1.471 1.00 0.00 C ATOM 33 C GLU A 27 -6.077 -15.170 2.892 1.00 0.00 C ATOM 34 O GLU A 27 -6.834 -15.261 3.863 1.00 0.00 O ATOM 35 CB GLU A 27 -6.810 -14.283 0.619 1.00 0.00 C ATOM 36 CG GLU A 27 -7.964 -13.373 1.078 1.00 0.00 C ATOM 37 CD GLU A 27 -9.357 -13.934 0.726 1.00 0.00 C ATOM 38 OE1 GLU A 27 -9.739 -13.916 -0.470 1.00 0.00 O ATOM 39 OE2 GLU A 27 -10.096 -14.364 1.647 1.00 0.00 O ATOM 0 H GLU A 27 -8.324 -16.264 2.284 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.723 -16.095 1.006 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -5.897 -13.688 0.593 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.013 -14.601 -0.404 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -7.899 -13.231 2.157 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -7.848 -12.391 0.619 1.00 0.00 H new ATOM 46 N GLU A 28 -4.820 -14.737 3.009 1.00 0.00 N ATOM 47 CA GLU A 28 -4.148 -14.392 4.275 1.00 0.00 C ATOM 48 C GLU A 28 -3.267 -13.127 4.154 1.00 0.00 C ATOM 49 O GLU A 28 -2.383 -12.884 4.981 1.00 0.00 O ATOM 50 CB GLU A 28 -3.400 -15.627 4.829 1.00 0.00 C ATOM 51 CG GLU A 28 -2.501 -16.404 3.850 1.00 0.00 C ATOM 52 CD GLU A 28 -1.349 -15.565 3.266 1.00 0.00 C ATOM 53 OE1 GLU A 28 -0.262 -15.496 3.892 1.00 0.00 O ATOM 54 OE2 GLU A 28 -1.515 -15.003 2.156 1.00 0.00 O ATOM 0 H GLU A 28 -4.215 -14.610 2.198 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.906 -14.120 5.009 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.784 -15.301 5.667 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.141 -16.319 5.229 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.083 -17.270 4.364 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.113 -16.783 3.032 1.00 0.00 H new ATOM 61 N ASN A 29 -3.529 -12.297 3.136 1.00 0.00 N ATOM 62 CA ASN A 29 -2.805 -11.060 2.831 1.00 0.00 C ATOM 63 C ASN A 29 -3.774 -9.866 2.796 1.00 0.00 C ATOM 64 O ASN A 29 -4.931 -9.999 2.386 1.00 0.00 O ATOM 65 CB ASN A 29 -2.077 -11.240 1.484 1.00 0.00 C ATOM 66 CG ASN A 29 -0.938 -10.249 1.295 1.00 0.00 C ATOM 67 OD1 ASN A 29 0.208 -10.522 1.624 1.00 0.00 O ATOM 68 ND2 ASN A 29 -1.191 -9.067 0.778 1.00 0.00 N ATOM 0 H ASN A 29 -4.284 -12.479 2.475 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.069 -10.852 3.608 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.684 -12.255 1.421 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.793 -11.124 0.670 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -0.436 -8.392 0.656 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -2.142 -8.825 0.499 1.00 0.00 H new ATOM 75 N ILE A 30 -3.300 -8.689 3.206 1.00 0.00 N ATOM 76 CA ILE A 30 -4.070 -7.436 3.184 1.00 0.00 C ATOM 77 C ILE A 30 -4.362 -6.998 1.738 1.00 0.00 C ATOM 78 O ILE A 30 -3.556 -7.223 0.829 1.00 0.00 O ATOM 79 CB ILE A 30 -3.317 -6.372 4.020 1.00 0.00 C ATOM 80 CG1 ILE A 30 -3.382 -6.769 5.516 1.00 0.00 C ATOM 81 CG2 ILE A 30 -3.884 -4.953 3.834 1.00 0.00 C ATOM 82 CD1 ILE A 30 -2.398 -6.026 6.427 1.00 0.00 C ATOM 0 H ILE A 30 -2.354 -8.573 3.570 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.048 -7.579 3.643 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.285 -6.347 3.669 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.394 -6.593 5.879 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.195 -7.839 5.601 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.316 -4.251 4.445 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.808 -4.665 2.785 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.930 -4.936 4.140 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.520 -6.372 7.453 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.378 -6.221 6.097 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -2.596 -4.955 6.380 1.00 0.00 H new ATOM 94 N HIS A 31 -5.528 -6.370 1.533 1.00 0.00 N ATOM 95 CA HIS A 31 -6.015 -5.882 0.236 1.00 0.00 C ATOM 96 C HIS A 31 -6.782 -4.552 0.388 1.00 0.00 C ATOM 97 O HIS A 31 -7.965 -4.534 0.729 1.00 0.00 O ATOM 98 CB HIS A 31 -6.837 -6.989 -0.464 1.00 0.00 C ATOM 99 CG HIS A 31 -8.023 -7.518 0.318 1.00 0.00 C ATOM 100 ND1 HIS A 31 -9.325 -7.052 0.241 1.00 0.00 N ATOM 101 CD2 HIS A 31 -8.002 -8.529 1.240 1.00 0.00 C ATOM 102 CE1 HIS A 31 -10.076 -7.747 1.119 1.00 0.00 C ATOM 103 NE2 HIS A 31 -9.290 -8.656 1.734 1.00 0.00 N ATOM 0 H HIS A 31 -6.181 -6.181 2.293 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.166 -5.655 -0.408 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.197 -6.602 -1.417 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.172 -7.823 -0.689 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.143 -9.117 1.528 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -11.131 -7.601 1.300 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -9.593 -9.324 2.443 1.00 0.00 H new ATOM 112 N PHE A 32 -6.108 -3.424 0.158 1.00 0.00 N ATOM 113 CA PHE A 32 -6.740 -2.095 0.154 1.00 0.00 C ATOM 114 C PHE A 32 -7.324 -1.767 -1.230 1.00 0.00 C ATOM 115 O PHE A 32 -6.661 -1.959 -2.252 1.00 0.00 O ATOM 116 CB PHE A 32 -5.712 -1.030 0.558 1.00 0.00 C ATOM 117 CG PHE A 32 -5.277 -1.082 2.007 1.00 0.00 C ATOM 118 CD1 PHE A 32 -3.977 -1.502 2.350 1.00 0.00 C ATOM 119 CD2 PHE A 32 -6.171 -0.678 3.015 1.00 0.00 C ATOM 120 CE1 PHE A 32 -3.579 -1.521 3.698 1.00 0.00 C ATOM 121 CE2 PHE A 32 -5.776 -0.705 4.363 1.00 0.00 C ATOM 122 CZ PHE A 32 -4.482 -1.135 4.705 1.00 0.00 C ATOM 0 H PHE A 32 -5.106 -3.402 -0.032 1.00 0.00 H new ATOM 0 HA PHE A 32 -7.558 -2.100 0.875 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.831 -1.138 -0.075 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -6.132 -0.045 0.355 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.287 -1.809 1.578 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -7.164 -0.346 2.752 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.579 -1.832 3.961 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.465 -0.396 5.135 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.181 -1.169 5.742 1.00 0.00 H new ATOM 132 N SER A 33 -8.551 -1.237 -1.268 1.00 0.00 N ATOM 133 CA SER A 33 -9.188 -0.753 -2.506 1.00 0.00 C ATOM 134 C SER A 33 -8.483 0.494 -3.079 1.00 0.00 C ATOM 135 O SER A 33 -8.393 0.659 -4.299 1.00 0.00 O ATOM 136 CB SER A 33 -10.668 -0.457 -2.223 1.00 0.00 C ATOM 137 OG SER A 33 -11.370 -0.088 -3.400 1.00 0.00 O ATOM 0 H SER A 33 -9.136 -1.129 -0.439 1.00 0.00 H new ATOM 0 HA SER A 33 -9.101 -1.533 -3.263 1.00 0.00 H new ATOM 0 HB2 SER A 33 -11.136 -1.337 -1.782 1.00 0.00 H new ATOM 0 HB3 SER A 33 -10.744 0.345 -1.489 1.00 0.00 H new ATOM 0 HG SER A 33 -12.308 0.091 -3.179 1.00 0.00 H new ATOM 143 N SER A 34 -7.935 1.347 -2.204 1.00 0.00 N ATOM 144 CA SER A 34 -7.160 2.551 -2.547 1.00 0.00 C ATOM 145 C SER A 34 -6.290 3.011 -1.368 1.00 0.00 C ATOM 146 O SER A 34 -6.638 2.779 -0.206 1.00 0.00 O ATOM 147 CB SER A 34 -8.135 3.675 -2.931 1.00 0.00 C ATOM 148 OG SER A 34 -7.438 4.873 -3.235 1.00 0.00 O ATOM 0 H SER A 34 -8.022 1.214 -1.196 1.00 0.00 H new ATOM 0 HA SER A 34 -6.500 2.314 -3.381 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.729 3.367 -3.792 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.831 3.853 -2.111 1.00 0.00 H new ATOM 0 HG SER A 34 -8.013 5.459 -3.770 1.00 0.00 H new ATOM 154 N CYS A 35 -5.199 3.737 -1.645 1.00 0.00 N ATOM 155 CA CYS A 35 -4.408 4.441 -0.625 1.00 0.00 C ATOM 156 C CYS A 35 -5.224 5.414 0.247 1.00 0.00 C ATOM 157 O CYS A 35 -4.826 5.671 1.381 1.00 0.00 O ATOM 158 CB CYS A 35 -3.231 5.184 -1.270 1.00 0.00 C ATOM 159 SG CYS A 35 -1.763 4.166 -1.557 1.00 0.00 S ATOM 0 H CYS A 35 -4.837 3.854 -2.591 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.041 3.663 0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.560 5.601 -2.222 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.955 6.024 -0.632 1.00 0.00 H new ATOM 164 N LYS A 36 -6.379 5.915 -0.219 1.00 0.00 N ATOM 165 CA LYS A 36 -7.326 6.705 0.597 1.00 0.00 C ATOM 166 C LYS A 36 -7.757 5.979 1.880 1.00 0.00 C ATOM 167 O LYS A 36 -7.808 6.583 2.952 1.00 0.00 O ATOM 168 CB LYS A 36 -8.547 7.063 -0.267 1.00 0.00 C ATOM 169 CG LYS A 36 -8.241 8.196 -1.260 1.00 0.00 C ATOM 170 CD LYS A 36 -9.253 8.202 -2.416 1.00 0.00 C ATOM 171 CE LYS A 36 -9.136 9.463 -3.284 1.00 0.00 C ATOM 172 NZ LYS A 36 -9.908 10.601 -2.718 1.00 0.00 N ATOM 0 H LYS A 36 -6.688 5.784 -1.182 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.817 7.612 0.923 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.874 6.180 -0.815 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.373 7.361 0.379 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -8.268 9.155 -0.743 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.232 8.076 -1.655 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.097 7.320 -3.037 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.263 8.133 -2.012 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.087 9.745 -3.374 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.495 9.246 -4.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.803 11.432 -3.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.913 10.342 -2.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.549 10.826 -1.768 1.00 0.00 H new ATOM 186 N GLU A 37 -8.017 4.675 1.786 1.00 0.00 N ATOM 187 CA GLU A 37 -8.378 3.816 2.922 1.00 0.00 C ATOM 188 C GLU A 37 -7.165 3.501 3.819 1.00 0.00 C ATOM 189 O GLU A 37 -7.284 3.457 5.045 1.00 0.00 O ATOM 190 CB GLU A 37 -9.013 2.535 2.355 1.00 0.00 C ATOM 191 CG GLU A 37 -9.627 1.618 3.418 1.00 0.00 C ATOM 192 CD GLU A 37 -10.434 0.484 2.751 1.00 0.00 C ATOM 193 OE1 GLU A 37 -11.672 0.419 2.954 1.00 0.00 O ATOM 194 OE2 GLU A 37 -9.842 -0.341 2.013 1.00 0.00 O ATOM 0 H GLU A 37 -7.983 4.172 0.899 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.089 4.335 3.564 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.787 2.812 1.639 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.254 1.979 1.805 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.839 1.194 4.041 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -10.276 2.197 4.075 1.00 0.00 H new ATOM 201 N ALA A 38 -5.980 3.343 3.223 1.00 0.00 N ATOM 202 CA ALA A 38 -4.723 3.144 3.946 1.00 0.00 C ATOM 203 C ALA A 38 -4.327 4.391 4.771 1.00 0.00 C ATOM 204 O ALA A 38 -4.089 4.292 5.978 1.00 0.00 O ATOM 205 CB ALA A 38 -3.656 2.749 2.916 1.00 0.00 C ATOM 0 H ALA A 38 -5.866 3.350 2.209 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.831 2.347 4.681 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.703 2.592 3.421 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.957 1.829 2.415 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.549 3.545 2.179 1.00 0.00 H new ATOM 211 N TRP A 39 -4.337 5.584 4.163 1.00 0.00 N ATOM 212 CA TRP A 39 -4.055 6.863 4.830 1.00 0.00 C ATOM 213 C TRP A 39 -5.015 7.167 5.992 1.00 0.00 C ATOM 214 O TRP A 39 -4.573 7.677 7.022 1.00 0.00 O ATOM 215 CB TRP A 39 -4.078 8.009 3.804 1.00 0.00 C ATOM 216 CG TRP A 39 -2.866 8.160 2.927 1.00 0.00 C ATOM 217 CD1 TRP A 39 -1.580 8.114 3.345 1.00 0.00 C ATOM 218 CD2 TRP A 39 -2.802 8.446 1.493 1.00 0.00 C ATOM 219 NE1 TRP A 39 -0.733 8.343 2.279 1.00 0.00 N ATOM 220 CE2 TRP A 39 -1.431 8.564 1.114 1.00 0.00 C ATOM 221 CE3 TRP A 39 -3.763 8.634 0.476 1.00 0.00 C ATOM 222 CZ2 TRP A 39 -1.034 8.845 -0.202 1.00 0.00 C ATOM 223 CZ3 TRP A 39 -3.376 8.902 -0.853 1.00 0.00 C ATOM 224 CH2 TRP A 39 -2.015 9.009 -1.193 1.00 0.00 C ATOM 0 H TRP A 39 -4.546 5.690 3.170 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.060 6.776 5.267 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -4.947 7.871 3.161 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -4.225 8.945 4.343 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.263 7.926 4.360 1.00 0.00 H new ATOM 0 HE1 TRP A 39 0.285 8.348 2.347 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -4.813 8.571 0.720 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 0.013 8.934 -0.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -4.130 9.026 -1.616 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -1.726 9.217 -2.213 1.00 0.00 H new ATOM 235 N ALA A 40 -6.296 6.795 5.884 1.00 0.00 N ATOM 236 CA ALA A 40 -7.272 6.913 6.977 1.00 0.00 C ATOM 237 C ALA A 40 -6.922 6.063 8.223 1.00 0.00 C ATOM 238 O ALA A 40 -7.354 6.382 9.334 1.00 0.00 O ATOM 239 CB ALA A 40 -8.660 6.557 6.432 1.00 0.00 C ATOM 0 H ALA A 40 -6.689 6.400 5.029 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.254 7.944 7.329 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.397 6.640 7.231 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -8.921 7.242 5.626 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.650 5.536 6.051 1.00 0.00 H new ATOM 245 N ASN A 41 -6.104 5.016 8.056 1.00 0.00 N ATOM 246 CA ASN A 41 -5.551 4.173 9.124 1.00 0.00 C ATOM 247 C ASN A 41 -4.090 4.537 9.486 1.00 0.00 C ATOM 248 O ASN A 41 -3.466 3.858 10.305 1.00 0.00 O ATOM 249 CB ASN A 41 -5.689 2.701 8.688 1.00 0.00 C ATOM 250 CG ASN A 41 -7.135 2.239 8.712 1.00 0.00 C ATOM 251 OD1 ASN A 41 -7.653 1.807 9.733 1.00 0.00 O ATOM 252 ND2 ASN A 41 -7.845 2.320 7.610 1.00 0.00 N ATOM 0 H ASN A 41 -5.795 4.720 7.130 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.115 4.345 10.041 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -5.286 2.580 7.683 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.095 2.069 9.348 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -8.821 2.024 7.609 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.420 2.679 6.755 1.00 0.00 H new ATOM 259 N GLY A 42 -3.527 5.597 8.890 1.00 0.00 N ATOM 260 CA GLY A 42 -2.151 6.056 9.121 1.00 0.00 C ATOM 261 C GLY A 42 -1.072 5.269 8.361 1.00 0.00 C ATOM 262 O GLY A 42 0.111 5.396 8.681 1.00 0.00 O ATOM 0 H GLY A 42 -4.030 6.174 8.216 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.081 7.106 8.838 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.938 5.998 10.188 1.00 0.00 H new ATOM 266 N TYR A 43 -1.451 4.444 7.377 1.00 0.00 N ATOM 267 CA TYR A 43 -0.520 3.666 6.552 1.00 0.00 C ATOM 268 C TYR A 43 0.072 4.572 5.457 1.00 0.00 C ATOM 269 O TYR A 43 -0.550 4.812 4.419 1.00 0.00 O ATOM 270 CB TYR A 43 -1.214 2.437 5.939 1.00 0.00 C ATOM 271 CG TYR A 43 -1.484 1.229 6.833 1.00 0.00 C ATOM 272 CD1 TYR A 43 -1.396 -0.060 6.268 1.00 0.00 C ATOM 273 CD2 TYR A 43 -1.880 1.364 8.182 1.00 0.00 C ATOM 274 CE1 TYR A 43 -1.701 -1.199 7.039 1.00 0.00 C ATOM 275 CE2 TYR A 43 -2.178 0.227 8.957 1.00 0.00 C ATOM 276 CZ TYR A 43 -2.091 -1.060 8.386 1.00 0.00 C ATOM 277 OH TYR A 43 -2.389 -2.168 9.119 1.00 0.00 O ATOM 0 H TYR A 43 -2.429 4.296 7.128 1.00 0.00 H new ATOM 0 HA TYR A 43 0.288 3.297 7.183 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.169 2.766 5.530 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -0.607 2.098 5.099 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -1.093 -0.175 5.238 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.955 2.347 8.623 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.636 -2.182 6.596 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.473 0.340 9.990 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.639 -1.901 10.028 1.00 0.00 H new ATOM 287 N SER A 44 1.276 5.084 5.704 1.00 0.00 N ATOM 288 CA SER A 44 2.041 5.962 4.807 1.00 0.00 C ATOM 289 C SER A 44 3.523 5.570 4.764 1.00 0.00 C ATOM 290 O SER A 44 4.020 4.890 5.668 1.00 0.00 O ATOM 291 CB SER A 44 1.888 7.422 5.251 1.00 0.00 C ATOM 292 OG SER A 44 2.331 7.615 6.588 1.00 0.00 O ATOM 0 H SER A 44 1.772 4.892 6.574 1.00 0.00 H new ATOM 0 HA SER A 44 1.641 5.848 3.800 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.458 8.067 4.582 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.843 7.720 5.167 1.00 0.00 H new ATOM 0 HG SER A 44 2.221 8.557 6.837 1.00 0.00 H new ATOM 298 N ASP A 45 4.236 5.987 3.707 1.00 0.00 N ATOM 299 CA ASP A 45 5.627 5.578 3.421 1.00 0.00 C ATOM 300 C ASP A 45 5.843 4.048 3.538 1.00 0.00 C ATOM 301 O ASP A 45 6.769 3.563 4.193 1.00 0.00 O ATOM 302 CB ASP A 45 6.612 6.426 4.254 1.00 0.00 C ATOM 303 CG ASP A 45 8.086 6.133 3.907 1.00 0.00 C ATOM 304 OD1 ASP A 45 8.456 6.230 2.712 1.00 0.00 O ATOM 305 OD2 ASP A 45 8.883 5.812 4.821 1.00 0.00 O ATOM 0 H ASP A 45 3.858 6.630 3.011 1.00 0.00 H new ATOM 0 HA ASP A 45 5.839 5.787 2.373 1.00 0.00 H new ATOM 0 HB2 ASP A 45 6.406 7.483 4.087 1.00 0.00 H new ATOM 0 HB3 ASP A 45 6.446 6.232 5.314 1.00 0.00 H new ATOM 310 N ILE A 46 4.941 3.264 2.935 1.00 0.00 N ATOM 311 CA ILE A 46 5.028 1.796 2.907 1.00 0.00 C ATOM 312 C ILE A 46 6.313 1.373 2.169 1.00 0.00 C ATOM 313 O ILE A 46 6.459 1.625 0.968 1.00 0.00 O ATOM 314 CB ILE A 46 3.783 1.196 2.223 1.00 0.00 C ATOM 315 CG1 ILE A 46 2.447 1.558 2.912 1.00 0.00 C ATOM 316 CG2 ILE A 46 3.886 -0.338 2.077 1.00 0.00 C ATOM 317 CD1 ILE A 46 1.246 1.270 1.997 1.00 0.00 C ATOM 0 H ILE A 46 4.123 3.632 2.449 1.00 0.00 H new ATOM 0 HA ILE A 46 5.065 1.418 3.929 1.00 0.00 H new ATOM 0 HB ILE A 46 3.771 1.656 1.235 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.347 0.989 3.836 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.452 2.613 3.187 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.988 -0.718 1.590 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.759 -0.588 1.474 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.984 -0.792 3.063 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.323 1.536 2.513 1.00 0.00 H new ATOM 0 HD12 ILE A 46 1.334 1.859 1.084 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.227 0.210 1.744 1.00 0.00 H new ATOM 329 N HIS A 47 7.224 0.706 2.885 1.00 0.00 N ATOM 330 CA HIS A 47 8.441 0.074 2.346 1.00 0.00 C ATOM 331 C HIS A 47 8.227 -1.418 2.039 1.00 0.00 C ATOM 332 O HIS A 47 7.181 -1.991 2.340 1.00 0.00 O ATOM 333 CB HIS A 47 9.594 0.274 3.354 1.00 0.00 C ATOM 334 CG HIS A 47 10.089 1.697 3.490 1.00 0.00 C ATOM 335 ND1 HIS A 47 10.831 2.190 4.550 1.00 0.00 N ATOM 336 CD2 HIS A 47 9.919 2.721 2.594 1.00 0.00 C ATOM 337 CE1 HIS A 47 11.092 3.491 4.310 1.00 0.00 C ATOM 338 NE2 HIS A 47 10.545 3.833 3.126 1.00 0.00 N ATOM 0 H HIS A 47 7.134 0.585 3.894 1.00 0.00 H new ATOM 0 HA HIS A 47 8.694 0.550 1.399 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.264 -0.075 4.333 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.430 -0.358 3.056 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.395 2.669 1.651 1.00 0.00 H new ATOM 0 HE1 HIS A 47 11.648 4.151 4.960 1.00 0.00 H new ATOM 0 HE2 HIS A 47 10.586 4.757 2.695 1.00 0.00 H new ATOM 347 N GLU A 48 9.232 -2.061 1.449 1.00 0.00 N ATOM 348 CA GLU A 48 9.258 -3.512 1.208 1.00 0.00 C ATOM 349 C GLU A 48 8.875 -4.339 2.455 1.00 0.00 C ATOM 350 O GLU A 48 9.334 -4.076 3.571 1.00 0.00 O ATOM 351 CB GLU A 48 10.631 -3.930 0.644 1.00 0.00 C ATOM 352 CG GLU A 48 11.837 -3.386 1.430 1.00 0.00 C ATOM 353 CD GLU A 48 13.172 -3.973 0.928 1.00 0.00 C ATOM 354 OE1 GLU A 48 13.930 -4.552 1.745 1.00 0.00 O ATOM 355 OE2 GLU A 48 13.494 -3.840 -0.279 1.00 0.00 O ATOM 0 H GLU A 48 10.070 -1.584 1.117 1.00 0.00 H new ATOM 0 HA GLU A 48 8.491 -3.733 0.465 1.00 0.00 H new ATOM 0 HB2 GLU A 48 10.686 -5.018 0.626 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.704 -3.590 -0.389 1.00 0.00 H new ATOM 0 HG2 GLU A 48 11.864 -2.300 1.344 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.714 -3.619 2.488 1.00 0.00 H new ATOM 362 N GLY A 49 8.000 -5.333 2.265 1.00 0.00 N ATOM 363 CA GLY A 49 7.494 -6.223 3.318 1.00 0.00 C ATOM 364 C GLY A 49 6.223 -5.733 4.034 1.00 0.00 C ATOM 365 O GLY A 49 5.482 -6.552 4.581 1.00 0.00 O ATOM 0 H GLY A 49 7.612 -5.547 1.346 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.291 -7.200 2.879 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.279 -6.364 4.061 1.00 0.00 H new ATOM 369 N GLU A 50 5.928 -4.428 4.018 1.00 0.00 N ATOM 370 CA GLU A 50 4.654 -3.873 4.510 1.00 0.00 C ATOM 371 C GLU A 50 3.508 -4.061 3.486 1.00 0.00 C ATOM 372 O GLU A 50 3.753 -4.131 2.275 1.00 0.00 O ATOM 373 CB GLU A 50 4.824 -2.380 4.845 1.00 0.00 C ATOM 374 CG GLU A 50 5.439 -2.121 6.226 1.00 0.00 C ATOM 375 CD GLU A 50 4.382 -1.630 7.237 1.00 0.00 C ATOM 376 OE1 GLU A 50 3.837 -2.461 8.003 1.00 0.00 O ATOM 377 OE2 GLU A 50 4.099 -0.409 7.276 1.00 0.00 O ATOM 0 H GLU A 50 6.569 -3.719 3.661 1.00 0.00 H new ATOM 0 HA GLU A 50 4.382 -4.421 5.412 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.453 -1.916 4.085 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.850 -1.893 4.794 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.900 -3.036 6.597 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.232 -1.378 6.138 1.00 0.00 H new ATOM 384 N PRO A 51 2.243 -4.117 3.946 1.00 0.00 N ATOM 385 CA PRO A 51 1.081 -4.334 3.086 1.00 0.00 C ATOM 386 C PRO A 51 0.830 -3.138 2.160 1.00 0.00 C ATOM 387 O PRO A 51 0.706 -2.000 2.612 1.00 0.00 O ATOM 388 CB PRO A 51 -0.091 -4.560 4.040 1.00 0.00 C ATOM 389 CG PRO A 51 0.315 -3.787 5.292 1.00 0.00 C ATOM 390 CD PRO A 51 1.823 -3.995 5.335 1.00 0.00 C ATOM 0 HA PRO A 51 1.229 -5.186 2.422 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -1.026 -4.186 3.623 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -0.238 -5.619 4.252 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.053 -2.731 5.220 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -0.174 -4.176 6.185 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.320 -3.156 5.822 1.00 0.00 H new ATOM 0 HD3 PRO A 51 2.079 -4.890 5.902 1.00 0.00 H new ATOM 398 N GLY A 52 0.735 -3.408 0.856 1.00 0.00 N ATOM 399 CA GLY A 52 0.483 -2.398 -0.178 1.00 0.00 C ATOM 400 C GLY A 52 1.720 -1.978 -0.977 1.00 0.00 C ATOM 401 O GLY A 52 1.583 -1.240 -1.947 1.00 0.00 O ATOM 0 H GLY A 52 0.833 -4.351 0.481 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.265 -2.785 -0.870 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.054 -1.514 0.294 1.00 0.00 H new ATOM 405 N TYR A 53 2.921 -2.463 -0.635 1.00 0.00 N ATOM 406 CA TYR A 53 4.143 -2.240 -1.423 1.00 0.00 C ATOM 407 C TYR A 53 4.036 -2.771 -2.873 1.00 0.00 C ATOM 408 O TYR A 53 4.713 -2.286 -3.783 1.00 0.00 O ATOM 409 CB TYR A 53 5.298 -2.922 -0.674 1.00 0.00 C ATOM 410 CG TYR A 53 6.616 -2.986 -1.421 1.00 0.00 C ATOM 411 CD1 TYR A 53 6.950 -4.144 -2.153 1.00 0.00 C ATOM 412 CD2 TYR A 53 7.514 -1.904 -1.366 1.00 0.00 C ATOM 413 CE1 TYR A 53 8.192 -4.231 -2.810 1.00 0.00 C ATOM 414 CE2 TYR A 53 8.768 -2.001 -2.001 1.00 0.00 C ATOM 415 CZ TYR A 53 9.108 -3.162 -2.731 1.00 0.00 C ATOM 416 OH TYR A 53 10.313 -3.258 -3.358 1.00 0.00 O ATOM 0 H TYR A 53 3.074 -3.025 0.202 1.00 0.00 H new ATOM 0 HA TYR A 53 4.312 -1.168 -1.522 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.459 -2.395 0.266 1.00 0.00 H new ATOM 0 HB3 TYR A 53 4.994 -3.938 -0.422 1.00 0.00 H new ATOM 0 HD1 TYR A 53 6.252 -4.966 -2.210 1.00 0.00 H new ATOM 0 HD2 TYR A 53 7.243 -1.002 -0.838 1.00 0.00 H new ATOM 0 HE1 TYR A 53 8.443 -5.117 -3.375 1.00 0.00 H new ATOM 0 HE2 TYR A 53 9.472 -1.185 -1.930 1.00 0.00 H new ATOM 0 HH TYR A 53 10.827 -2.437 -3.207 1.00 0.00 H new ATOM 426 N SER A 54 3.179 -3.774 -3.090 1.00 0.00 N ATOM 427 CA SER A 54 2.927 -4.409 -4.390 1.00 0.00 C ATOM 428 C SER A 54 2.271 -3.469 -5.414 1.00 0.00 C ATOM 429 O SER A 54 1.504 -2.565 -5.075 1.00 0.00 O ATOM 430 CB SER A 54 2.035 -5.642 -4.185 1.00 0.00 C ATOM 431 OG SER A 54 2.785 -6.709 -3.622 1.00 0.00 O ATOM 0 H SER A 54 2.621 -4.181 -2.339 1.00 0.00 H new ATOM 0 HA SER A 54 3.898 -4.689 -4.799 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.201 -5.390 -3.530 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.609 -5.953 -5.139 1.00 0.00 H new ATOM 0 HG SER A 54 2.203 -7.487 -3.496 1.00 0.00 H new ATOM 437 N ALA A 55 2.491 -3.761 -6.700 1.00 0.00 N ATOM 438 CA ALA A 55 1.848 -3.084 -7.839 1.00 0.00 C ATOM 439 C ALA A 55 0.299 -3.105 -7.798 1.00 0.00 C ATOM 440 O ALA A 55 -0.354 -2.252 -8.402 1.00 0.00 O ATOM 441 CB ALA A 55 2.370 -3.730 -9.129 1.00 0.00 C ATOM 0 H ALA A 55 3.138 -4.494 -6.989 1.00 0.00 H new ATOM 0 HA ALA A 55 2.111 -2.027 -7.791 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.909 -3.247 -9.990 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.452 -3.612 -9.183 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.120 -4.791 -9.132 1.00 0.00 H new ATOM 447 N LYS A 56 -0.290 -4.053 -7.046 1.00 0.00 N ATOM 448 CA LYS A 56 -1.724 -4.139 -6.700 1.00 0.00 C ATOM 449 C LYS A 56 -2.288 -2.867 -6.042 1.00 0.00 C ATOM 450 O LYS A 56 -3.480 -2.590 -6.182 1.00 0.00 O ATOM 451 CB LYS A 56 -1.941 -5.335 -5.752 1.00 0.00 C ATOM 452 CG LYS A 56 -1.615 -6.729 -6.322 1.00 0.00 C ATOM 453 CD LYS A 56 -2.622 -7.247 -7.367 1.00 0.00 C ATOM 454 CE LYS A 56 -2.334 -6.834 -8.821 1.00 0.00 C ATOM 455 NZ LYS A 56 -1.205 -7.600 -9.415 1.00 0.00 N ATOM 0 H LYS A 56 0.248 -4.820 -6.642 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.262 -4.265 -7.639 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.333 -5.179 -4.861 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -2.983 -5.332 -5.431 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.624 -6.699 -6.775 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -1.567 -7.442 -5.499 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.647 -8.335 -7.314 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.616 -6.892 -7.096 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.230 -6.986 -9.423 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.105 -5.769 -8.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.050 -7.286 -10.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -0.342 -7.435 -8.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.433 -8.615 -9.409 1.00 0.00 H new ATOM 469 N LEU A 57 -1.442 -2.098 -5.351 1.00 0.00 N ATOM 470 CA LEU A 57 -1.781 -0.832 -4.689 1.00 0.00 C ATOM 471 C LEU A 57 -1.140 0.363 -5.400 1.00 0.00 C ATOM 472 O LEU A 57 -1.777 1.399 -5.586 1.00 0.00 O ATOM 473 CB LEU A 57 -1.261 -0.886 -3.235 1.00 0.00 C ATOM 474 CG LEU A 57 -2.329 -0.978 -2.143 1.00 0.00 C ATOM 475 CD1 LEU A 57 -3.246 0.249 -2.157 1.00 0.00 C ATOM 476 CD2 LEU A 57 -3.113 -2.283 -2.282 1.00 0.00 C ATOM 0 H LEU A 57 -0.461 -2.350 -5.232 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.863 -0.704 -4.717 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.597 -1.745 -3.139 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.659 0.004 -3.052 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.835 -0.987 -1.171 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.994 0.153 -1.370 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.653 1.148 -1.987 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.744 0.320 -3.124 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.870 -2.338 -1.500 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.597 -2.315 -3.258 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.432 -3.129 -2.187 1.00 0.00 H new ATOM 488 N ASP A 58 0.125 0.218 -5.793 1.00 0.00 N ATOM 489 CA ASP A 58 0.963 1.311 -6.279 1.00 0.00 C ATOM 490 C ASP A 58 1.088 1.273 -7.808 1.00 0.00 C ATOM 491 O ASP A 58 1.940 0.571 -8.353 1.00 0.00 O ATOM 492 CB ASP A 58 2.314 1.214 -5.558 1.00 0.00 C ATOM 493 CG ASP A 58 3.211 2.427 -5.775 1.00 0.00 C ATOM 494 OD1 ASP A 58 2.751 3.591 -5.759 1.00 0.00 O ATOM 495 OD2 ASP A 58 4.444 2.297 -5.901 1.00 0.00 O ATOM 0 H ASP A 58 0.605 -0.682 -5.782 1.00 0.00 H new ATOM 0 HA ASP A 58 0.514 2.279 -6.055 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.138 1.090 -4.490 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.836 0.321 -5.901 1.00 0.00 H new ATOM 500 N ARG A 59 0.226 2.030 -8.503 1.00 0.00 N ATOM 501 CA ARG A 59 0.139 2.101 -9.980 1.00 0.00 C ATOM 502 C ARG A 59 1.476 2.345 -10.697 1.00 0.00 C ATOM 503 O ARG A 59 1.676 1.865 -11.811 1.00 0.00 O ATOM 504 CB ARG A 59 -0.912 3.154 -10.385 1.00 0.00 C ATOM 505 CG ARG A 59 -0.506 4.602 -10.032 1.00 0.00 C ATOM 506 CD ARG A 59 -1.603 5.635 -10.330 1.00 0.00 C ATOM 507 NE ARG A 59 -2.834 5.408 -9.545 1.00 0.00 N ATOM 508 CZ ARG A 59 -3.036 5.664 -8.263 1.00 0.00 C ATOM 509 NH1 ARG A 59 -2.120 6.189 -7.497 1.00 0.00 N ATOM 510 NH2 ARG A 59 -4.185 5.389 -7.717 1.00 0.00 N ATOM 0 H ARG A 59 -0.456 2.633 -8.042 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.169 1.110 -10.314 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -1.087 3.086 -11.459 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -1.856 2.920 -9.893 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -0.249 4.651 -8.974 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.392 4.866 -10.591 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.222 6.634 -10.118 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -1.845 5.605 -11.392 1.00 0.00 H new ATOM 0 HE ARG A 59 -3.622 5.006 -10.052 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -1.204 6.419 -7.882 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -2.320 6.369 -6.513 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -4.930 4.976 -8.278 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -4.340 5.587 -6.728 1.00 0.00 H new ATOM 524 N ASP A 60 2.386 3.077 -10.049 1.00 0.00 N ATOM 525 CA ASP A 60 3.730 3.398 -10.552 1.00 0.00 C ATOM 526 C ASP A 60 4.811 2.359 -10.165 1.00 0.00 C ATOM 527 O ASP A 60 5.910 2.379 -10.724 1.00 0.00 O ATOM 528 CB ASP A 60 4.104 4.821 -10.087 1.00 0.00 C ATOM 529 CG ASP A 60 4.241 4.976 -8.562 1.00 0.00 C ATOM 530 OD1 ASP A 60 5.031 4.265 -7.910 1.00 0.00 O ATOM 531 OD2 ASP A 60 3.564 5.798 -7.906 1.00 0.00 O ATOM 0 H ASP A 60 2.204 3.477 -9.129 1.00 0.00 H new ATOM 0 HA ASP A 60 3.698 3.358 -11.641 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.046 5.107 -10.555 1.00 0.00 H new ATOM 0 HB3 ASP A 60 3.346 5.518 -10.444 1.00 0.00 H new ATOM 536 N HIS A 61 4.492 1.448 -9.231 1.00 0.00 N ATOM 537 CA HIS A 61 5.357 0.456 -8.564 1.00 0.00 C ATOM 538 C HIS A 61 6.828 0.884 -8.365 1.00 0.00 C ATOM 539 O HIS A 61 7.757 0.110 -8.603 1.00 0.00 O ATOM 540 CB HIS A 61 5.168 -0.927 -9.221 1.00 0.00 C ATOM 541 CG HIS A 61 5.670 -2.089 -8.386 1.00 0.00 C ATOM 542 ND1 HIS A 61 6.324 -3.213 -8.864 1.00 0.00 N ATOM 543 CD2 HIS A 61 5.560 -2.228 -7.026 1.00 0.00 C ATOM 544 CE1 HIS A 61 6.619 -4.010 -7.814 1.00 0.00 C ATOM 545 NE2 HIS A 61 6.167 -3.424 -6.686 1.00 0.00 N ATOM 0 H HIS A 61 3.533 1.380 -8.891 1.00 0.00 H new ATOM 0 HA HIS A 61 5.021 0.383 -7.530 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.108 -1.076 -9.429 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.685 -0.934 -10.180 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.088 -1.533 -6.347 1.00 0.00 H new ATOM 0 HE1 HIS A 61 7.132 -4.959 -7.868 1.00 0.00 H new ATOM 0 HE2 HIS A 61 6.257 -3.799 -5.742 1.00 0.00 H new ATOM 554 N ASP A 62 7.054 2.119 -7.908 1.00 0.00 N ATOM 555 CA ASP A 62 8.384 2.682 -7.599 1.00 0.00 C ATOM 556 C ASP A 62 9.013 2.175 -6.279 1.00 0.00 C ATOM 557 O ASP A 62 10.052 2.684 -5.849 1.00 0.00 O ATOM 558 CB ASP A 62 8.330 4.223 -7.634 1.00 0.00 C ATOM 559 CG ASP A 62 7.491 4.879 -6.526 1.00 0.00 C ATOM 560 OD1 ASP A 62 7.256 6.105 -6.575 1.00 0.00 O ATOM 561 OD2 ASP A 62 6.900 4.198 -5.656 1.00 0.00 O ATOM 0 H ASP A 62 6.297 2.780 -7.735 1.00 0.00 H new ATOM 0 HA ASP A 62 9.050 2.317 -8.381 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.348 4.607 -7.571 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.932 4.534 -8.600 1.00 0.00 H new ATOM 566 N GLY A 63 8.393 1.193 -5.614 1.00 0.00 N ATOM 567 CA GLY A 63 8.847 0.651 -4.329 1.00 0.00 C ATOM 568 C GLY A 63 8.421 1.484 -3.112 1.00 0.00 C ATOM 569 O GLY A 63 8.920 1.259 -2.008 1.00 0.00 O ATOM 0 H GLY A 63 7.545 0.745 -5.961 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.459 -0.361 -4.217 1.00 0.00 H new ATOM 0 HA3 GLY A 63 9.934 0.576 -4.342 1.00 0.00 H new ATOM 573 N VAL A 64 7.499 2.436 -3.294 1.00 0.00 N ATOM 574 CA VAL A 64 6.894 3.226 -2.212 1.00 0.00 C ATOM 575 C VAL A 64 5.399 3.328 -2.455 1.00 0.00 C ATOM 576 O VAL A 64 4.975 3.794 -3.517 1.00 0.00 O ATOM 577 CB VAL A 64 7.478 4.651 -2.101 1.00 0.00 C ATOM 578 CG1 VAL A 64 7.086 5.256 -0.747 1.00 0.00 C ATOM 579 CG2 VAL A 64 9.002 4.694 -2.226 1.00 0.00 C ATOM 0 H VAL A 64 7.144 2.685 -4.217 1.00 0.00 H new ATOM 0 HA VAL A 64 7.115 2.712 -1.277 1.00 0.00 H new ATOM 0 HB VAL A 64 7.065 5.222 -2.933 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.497 6.262 -0.665 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.000 5.300 -0.669 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.483 4.636 0.057 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.345 5.725 -2.139 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.449 4.094 -1.433 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.299 4.293 -3.195 1.00 0.00 H new ATOM 589 N ALA A 65 4.602 2.936 -1.466 1.00 0.00 N ATOM 590 CA ALA A 65 3.150 3.011 -1.543 1.00 0.00 C ATOM 591 C ALA A 65 2.576 3.957 -0.478 1.00 0.00 C ATOM 592 O ALA A 65 3.099 4.078 0.635 1.00 0.00 O ATOM 593 CB ALA A 65 2.585 1.589 -1.487 1.00 0.00 C ATOM 0 H ALA A 65 4.948 2.556 -0.585 1.00 0.00 H new ATOM 0 HA ALA A 65 2.842 3.452 -2.491 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.497 1.627 -1.544 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.972 1.010 -2.326 1.00 0.00 H new ATOM 0 HB3 ALA A 65 2.883 1.116 -0.552 1.00 0.00 H new ATOM 599 N CYS A 66 1.493 4.640 -0.857 1.00 0.00 N ATOM 600 CA CYS A 66 0.841 5.708 -0.097 1.00 0.00 C ATOM 601 C CYS A 66 1.854 6.748 0.453 1.00 0.00 C ATOM 602 O CYS A 66 1.817 7.151 1.619 1.00 0.00 O ATOM 603 CB CYS A 66 -0.127 5.082 0.924 1.00 0.00 C ATOM 604 SG CYS A 66 -1.120 3.673 0.324 1.00 0.00 S ATOM 0 H CYS A 66 1.025 4.454 -1.744 1.00 0.00 H new ATOM 0 HA CYS A 66 0.223 6.322 -0.753 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.450 4.752 1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -0.808 5.858 1.273 1.00 0.00 H new ATOM 609 N GLU A 67 2.812 7.139 -0.398 1.00 0.00 N ATOM 610 CA GLU A 67 3.876 8.118 -0.118 1.00 0.00 C ATOM 611 C GLU A 67 3.351 9.467 0.444 1.00 0.00 C ATOM 612 O GLU A 67 2.443 10.076 -0.125 1.00 0.00 O ATOM 613 CB GLU A 67 4.772 8.311 -1.367 1.00 0.00 C ATOM 614 CG GLU A 67 4.088 8.412 -2.749 1.00 0.00 C ATOM 615 CD GLU A 67 3.998 7.060 -3.494 1.00 0.00 C ATOM 616 OE1 GLU A 67 4.698 6.830 -4.511 1.00 0.00 O ATOM 617 OE2 GLU A 67 3.214 6.166 -3.116 1.00 0.00 O ATOM 0 H GLU A 67 2.871 6.765 -1.345 1.00 0.00 H new ATOM 0 HA GLU A 67 4.486 7.703 0.684 1.00 0.00 H new ATOM 0 HB2 GLU A 67 5.358 9.218 -1.219 1.00 0.00 H new ATOM 0 HB3 GLU A 67 5.475 7.479 -1.404 1.00 0.00 H new ATOM 0 HG2 GLU A 67 3.083 8.814 -2.619 1.00 0.00 H new ATOM 0 HG3 GLU A 67 4.638 9.122 -3.367 1.00 0.00 H new ATOM 624 N LEU A 68 3.931 9.932 1.566 1.00 0.00 N ATOM 625 CA LEU A 68 3.457 11.094 2.355 1.00 0.00 C ATOM 626 C LEU A 68 4.607 11.931 2.978 1.00 0.00 C ATOM 627 O LEU A 68 4.451 12.540 4.039 1.00 0.00 O ATOM 628 CB LEU A 68 2.456 10.584 3.419 1.00 0.00 C ATOM 629 CG LEU A 68 1.445 11.636 3.928 1.00 0.00 C ATOM 630 CD1 LEU A 68 0.368 11.962 2.891 1.00 0.00 C ATOM 631 CD2 LEU A 68 0.743 11.126 5.187 1.00 0.00 C ATOM 0 H LEU A 68 4.766 9.501 1.963 1.00 0.00 H new ATOM 0 HA LEU A 68 2.957 11.789 1.681 1.00 0.00 H new ATOM 0 HB2 LEU A 68 1.902 9.744 3.000 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.019 10.202 4.271 1.00 0.00 H new ATOM 0 HG LEU A 68 2.019 12.539 4.135 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -0.316 12.706 3.299 1.00 0.00 H new ATOM 0 HD12 LEU A 68 0.838 12.356 1.990 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -0.186 11.056 2.644 1.00 0.00 H new ATOM 0 HD21 LEU A 68 0.033 11.876 5.537 1.00 0.00 H new ATOM 0 HD22 LEU A 68 0.212 10.202 4.958 1.00 0.00 H new ATOM 0 HD23 LEU A 68 1.483 10.936 5.965 1.00 0.00 H new ATOM 643 N LYS A 69 5.780 11.952 2.327 1.00 0.00 N ATOM 644 CA LYS A 69 6.998 12.705 2.725 1.00 0.00 C ATOM 645 C LYS A 69 7.499 12.415 4.162 1.00 0.00 C ATOM 646 O LYS A 69 8.079 13.292 4.811 1.00 0.00 O ATOM 647 CB LYS A 69 6.821 14.225 2.480 1.00 0.00 C ATOM 648 CG LYS A 69 6.430 14.682 1.062 1.00 0.00 C ATOM 649 CD LYS A 69 4.923 14.589 0.759 1.00 0.00 C ATOM 650 CE LYS A 69 4.514 15.439 -0.453 1.00 0.00 C ATOM 651 NZ LYS A 69 4.530 16.897 -0.153 1.00 0.00 N ATOM 0 H LYS A 69 5.921 11.422 1.467 1.00 0.00 H new ATOM 0 HA LYS A 69 7.789 12.333 2.074 1.00 0.00 H new ATOM 0 HB2 LYS A 69 6.061 14.590 3.171 1.00 0.00 H new ATOM 0 HB3 LYS A 69 7.756 14.718 2.745 1.00 0.00 H new ATOM 0 HG2 LYS A 69 6.754 15.714 0.923 1.00 0.00 H new ATOM 0 HG3 LYS A 69 6.973 14.077 0.335 1.00 0.00 H new ATOM 0 HD2 LYS A 69 4.656 13.548 0.576 1.00 0.00 H new ATOM 0 HD3 LYS A 69 4.359 14.914 1.633 1.00 0.00 H new ATOM 0 HE2 LYS A 69 5.191 15.234 -1.283 1.00 0.00 H new ATOM 0 HE3 LYS A 69 3.515 15.148 -0.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 4.089 17.418 -0.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 4.000 17.077 0.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 5.513 17.216 -0.035 1.00 0.00 H new ATOM 665 N ASN A 70 7.258 11.200 4.672 1.00 0.00 N ATOM 666 CA ASN A 70 7.571 10.778 6.049 1.00 0.00 C ATOM 667 C ASN A 70 8.943 10.073 6.143 1.00 0.00 C ATOM 668 O ASN A 70 8.999 8.832 6.002 1.00 0.00 O ATOM 669 CB ASN A 70 6.386 9.934 6.578 1.00 0.00 C ATOM 670 CG ASN A 70 6.523 9.568 8.048 1.00 0.00 C ATOM 671 OD1 ASN A 70 6.013 10.242 8.935 1.00 0.00 O ATOM 672 ND2 ASN A 70 7.214 8.495 8.352 1.00 0.00 N ATOM 673 OXT ASN A 70 9.958 10.774 6.358 1.00 0.00 O ATOM 0 H ASN A 70 6.826 10.458 4.122 1.00 0.00 H new ATOM 0 HA ASN A 70 7.681 11.648 6.696 1.00 0.00 H new ATOM 0 HB2 ASN A 70 5.459 10.489 6.433 1.00 0.00 H new ATOM 0 HB3 ASN A 70 6.306 9.021 5.988 1.00 0.00 H new ATOM 0 HD21 ASN A 70 7.327 8.221 9.328 1.00 0.00 H new ATOM 0 HD22 ASN A 70 7.638 7.935 7.612 1.00 0.00 H new TER 680 ASN A 70 HETATM 681 CA CA A 101 4.682 4.857 -5.646 1.00 0.00 CA