USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=9 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 X(o=0,f=0) USER MOD Single : A 31 HIS : no HE2:sc= 0.239 K(o=0.24,f=-1.4) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.0847 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0.851 K(o=0.85,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 X(o=0,f=0) 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+ 173:sc= 0 (180deg=-0.0381) USER MOD Single : A 61 HIS : no HD1:sc= -0.0644 X(o=-0.064,f=-0.045) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 24 -10.773 -24.040 3.906 1.00 0.00 N ATOM 2 CA GLY A 24 -11.705 -23.269 4.757 1.00 0.00 C ATOM 3 C GLY A 24 -10.965 -22.500 5.839 1.00 0.00 C ATOM 4 O GLY A 24 -10.815 -23.005 6.954 1.00 0.00 O ATOM 0 HA2 GLY A 24 -12.273 -22.574 4.139 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.424 -23.947 5.218 1.00 0.00 H new ATOM 10 N ALA A 25 -10.496 -21.282 5.535 1.00 0.00 N ATOM 11 CA ALA A 25 -9.809 -20.383 6.478 1.00 0.00 C ATOM 12 C ALA A 25 -9.942 -18.899 6.064 1.00 0.00 C ATOM 13 O ALA A 25 -10.248 -18.586 4.909 1.00 0.00 O ATOM 14 CB ALA A 25 -8.329 -20.787 6.549 1.00 0.00 C ATOM 0 H ALA A 25 -10.586 -20.882 4.601 1.00 0.00 H new ATOM 0 HA ALA A 25 -10.277 -20.481 7.458 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.806 -20.130 7.244 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.249 -21.818 6.894 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.880 -20.700 5.559 1.00 0.00 H new ATOM 20 N SER A 26 -9.676 -17.985 7.004 1.00 0.00 N ATOM 21 CA SER A 26 -9.571 -16.539 6.744 1.00 0.00 C ATOM 22 C SER A 26 -8.332 -16.207 5.892 1.00 0.00 C ATOM 23 O SER A 26 -7.247 -16.757 6.107 1.00 0.00 O ATOM 24 CB SER A 26 -9.514 -15.793 8.082 1.00 0.00 C ATOM 25 OG SER A 26 -9.448 -14.385 7.897 1.00 0.00 O ATOM 0 H SER A 26 -9.525 -18.230 7.983 1.00 0.00 H new ATOM 0 HA SER A 26 -10.448 -16.221 6.180 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.394 -16.041 8.675 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.644 -16.127 8.648 1.00 0.00 H new ATOM 0 HG SER A 26 -9.415 -13.942 8.770 1.00 0.00 H new ATOM 31 N GLU A 27 -8.478 -15.303 4.919 1.00 0.00 N ATOM 32 CA GLU A 27 -7.375 -14.795 4.083 1.00 0.00 C ATOM 33 C GLU A 27 -6.392 -13.922 4.886 1.00 0.00 C ATOM 34 O GLU A 27 -6.788 -12.951 5.536 1.00 0.00 O ATOM 35 CB GLU A 27 -7.943 -13.981 2.908 1.00 0.00 C ATOM 36 CG GLU A 27 -8.483 -14.884 1.793 1.00 0.00 C ATOM 37 CD GLU A 27 -9.211 -14.055 0.717 1.00 0.00 C ATOM 38 OE1 GLU A 27 -8.541 -13.502 -0.190 1.00 0.00 O ATOM 39 OE2 GLU A 27 -10.462 -13.952 0.767 1.00 0.00 O ATOM 0 H GLU A 27 -9.381 -14.893 4.682 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.824 -15.658 3.710 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.742 -13.333 3.268 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.164 -13.334 2.505 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -7.661 -15.437 1.338 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -9.167 -15.620 2.215 1.00 0.00 H new ATOM 46 N GLU A 28 -5.096 -14.235 4.805 1.00 0.00 N ATOM 47 CA GLU A 28 -4.026 -13.468 5.468 1.00 0.00 C ATOM 48 C GLU A 28 -3.504 -12.297 4.609 1.00 0.00 C ATOM 49 O GLU A 28 -2.998 -11.311 5.151 1.00 0.00 O ATOM 50 CB GLU A 28 -2.853 -14.400 5.823 1.00 0.00 C ATOM 51 CG GLU A 28 -3.249 -15.532 6.789 1.00 0.00 C ATOM 52 CD GLU A 28 -2.071 -16.444 7.199 1.00 0.00 C ATOM 53 OE1 GLU A 28 -0.889 -16.144 6.896 1.00 0.00 O ATOM 54 OE2 GLU A 28 -2.322 -17.488 7.850 1.00 0.00 O ATOM 0 H GLU A 28 -4.752 -15.035 4.273 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.462 -13.041 6.371 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.453 -14.836 4.907 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.053 -13.812 6.272 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.687 -15.095 7.686 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.022 -16.142 6.322 1.00 0.00 H new ATOM 61 N ASN A 29 -3.621 -12.384 3.276 1.00 0.00 N ATOM 62 CA ASN A 29 -3.168 -11.346 2.343 1.00 0.00 C ATOM 63 C ASN A 29 -4.052 -10.082 2.399 1.00 0.00 C ATOM 64 O ASN A 29 -5.253 -10.108 2.102 1.00 0.00 O ATOM 65 CB ASN A 29 -3.095 -11.930 0.921 1.00 0.00 C ATOM 66 CG ASN A 29 -2.735 -10.867 -0.108 1.00 0.00 C ATOM 67 OD1 ASN A 29 -3.552 -10.454 -0.919 1.00 0.00 O ATOM 68 ND2 ASN A 29 -1.520 -10.364 -0.088 1.00 0.00 N ATOM 0 H ASN A 29 -4.039 -13.190 2.811 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.171 -11.026 2.644 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.354 -12.729 0.893 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.055 -12.377 0.662 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.261 -9.631 -0.748 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.837 -10.707 0.588 1.00 0.00 H new ATOM 75 N ILE A 30 -3.428 -8.955 2.746 1.00 0.00 N ATOM 76 CA ILE A 30 -4.062 -7.631 2.803 1.00 0.00 C ATOM 77 C ILE A 30 -4.282 -7.088 1.383 1.00 0.00 C ATOM 78 O ILE A 30 -3.392 -7.149 0.530 1.00 0.00 O ATOM 79 CB ILE A 30 -3.196 -6.692 3.672 1.00 0.00 C ATOM 80 CG1 ILE A 30 -3.214 -7.163 5.148 1.00 0.00 C ATOM 81 CG2 ILE A 30 -3.687 -5.236 3.588 1.00 0.00 C ATOM 82 CD1 ILE A 30 -2.039 -6.645 5.981 1.00 0.00 C ATOM 0 H ILE A 30 -2.441 -8.934 3.003 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.046 -7.701 3.267 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.177 -6.731 3.288 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.146 -6.838 5.611 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.210 -8.253 5.171 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.056 -4.603 4.211 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.636 -4.894 2.554 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.717 -5.179 3.939 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.124 -7.018 7.001 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.102 -6.992 5.544 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -2.053 -5.555 5.991 1.00 0.00 H new ATOM 94 N HIS A 31 -5.480 -6.542 1.147 1.00 0.00 N ATOM 95 CA HIS A 31 -5.971 -6.087 -0.162 1.00 0.00 C ATOM 96 C HIS A 31 -6.728 -4.752 -0.039 1.00 0.00 C ATOM 97 O HIS A 31 -7.947 -4.713 0.141 1.00 0.00 O ATOM 98 CB HIS A 31 -6.789 -7.218 -0.828 1.00 0.00 C ATOM 99 CG HIS A 31 -7.893 -7.805 0.026 1.00 0.00 C ATOM 100 ND1 HIS A 31 -7.762 -8.823 0.959 1.00 0.00 N ATOM 101 CD2 HIS A 31 -9.203 -7.405 0.029 1.00 0.00 C ATOM 102 CE1 HIS A 31 -8.971 -9.022 1.528 1.00 0.00 C ATOM 103 NE2 HIS A 31 -9.860 -8.169 0.978 1.00 0.00 N ATOM 0 H HIS A 31 -6.163 -6.399 1.891 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.130 -5.874 -0.823 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.229 -6.833 -1.748 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.107 -8.019 -1.112 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -6.905 -9.331 1.177 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -9.641 -6.638 -0.592 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -9.190 -9.746 2.298 1.00 0.00 H new ATOM 112 N PHE A 32 -5.995 -3.640 -0.094 1.00 0.00 N ATOM 113 CA PHE A 32 -6.572 -2.289 -0.079 1.00 0.00 C ATOM 114 C PHE A 32 -7.147 -1.913 -1.459 1.00 0.00 C ATOM 115 O PHE A 32 -6.476 -2.060 -2.483 1.00 0.00 O ATOM 116 CB PHE A 32 -5.496 -1.279 0.346 1.00 0.00 C ATOM 117 CG PHE A 32 -5.105 -1.328 1.809 1.00 0.00 C ATOM 118 CD1 PHE A 32 -5.989 -0.828 2.783 1.00 0.00 C ATOM 119 CD2 PHE A 32 -3.851 -1.840 2.200 1.00 0.00 C ATOM 120 CE1 PHE A 32 -5.629 -0.848 4.141 1.00 0.00 C ATOM 121 CE2 PHE A 32 -3.490 -1.857 3.560 1.00 0.00 C ATOM 122 CZ PHE A 32 -4.381 -1.364 4.530 1.00 0.00 C ATOM 0 H PHE A 32 -4.977 -3.648 -0.151 1.00 0.00 H new ATOM 0 HA PHE A 32 -7.393 -2.268 0.638 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.604 -1.448 -0.257 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -5.852 -0.275 0.115 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -6.947 -0.428 2.486 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.167 -2.219 1.455 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -6.312 -0.467 4.886 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -2.529 -2.249 3.859 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.106 -1.382 5.574 1.00 0.00 H new ATOM 132 N SER A 33 -8.379 -1.395 -1.489 1.00 0.00 N ATOM 133 CA SER A 33 -9.018 -0.872 -2.713 1.00 0.00 C ATOM 134 C SER A 33 -8.331 0.406 -3.237 1.00 0.00 C ATOM 135 O SER A 33 -8.240 0.625 -4.449 1.00 0.00 O ATOM 136 CB SER A 33 -10.500 -0.601 -2.428 1.00 0.00 C ATOM 137 OG SER A 33 -11.200 -0.246 -3.611 1.00 0.00 O ATOM 0 H SER A 33 -8.970 -1.324 -0.661 1.00 0.00 H new ATOM 0 HA SER A 33 -8.916 -1.625 -3.494 1.00 0.00 H new ATOM 0 HB2 SER A 33 -10.955 -1.488 -1.987 1.00 0.00 H new ATOM 0 HB3 SER A 33 -10.590 0.201 -1.696 1.00 0.00 H new ATOM 0 HG SER A 33 -12.142 -0.081 -3.397 1.00 0.00 H new ATOM 143 N SER A 34 -7.804 1.234 -2.325 1.00 0.00 N ATOM 144 CA SER A 34 -7.070 2.475 -2.609 1.00 0.00 C ATOM 145 C SER A 34 -6.194 2.879 -1.416 1.00 0.00 C ATOM 146 O SER A 34 -6.562 2.641 -0.261 1.00 0.00 O ATOM 147 CB SER A 34 -8.081 3.601 -2.879 1.00 0.00 C ATOM 148 OG SER A 34 -7.423 4.838 -3.115 1.00 0.00 O ATOM 0 H SER A 34 -7.881 1.049 -1.325 1.00 0.00 H new ATOM 0 HA SER A 34 -6.431 2.310 -3.476 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.695 3.343 -3.742 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.754 3.701 -2.027 1.00 0.00 H new ATOM 0 HG SER A 34 -8.090 5.536 -3.285 1.00 0.00 H new ATOM 154 N CYS A 35 -5.079 3.571 -1.676 1.00 0.00 N ATOM 155 CA CYS A 35 -4.293 4.260 -0.643 1.00 0.00 C ATOM 156 C CYS A 35 -5.106 5.234 0.230 1.00 0.00 C ATOM 157 O CYS A 35 -4.711 5.473 1.370 1.00 0.00 O ATOM 158 CB CYS A 35 -3.107 5.003 -1.274 1.00 0.00 C ATOM 159 SG CYS A 35 -1.622 3.996 -1.502 1.00 0.00 S ATOM 0 H CYS A 35 -4.693 3.670 -2.615 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.940 3.472 0.023 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.416 5.396 -2.243 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.857 5.859 -0.647 1.00 0.00 H new ATOM 164 N LYS A 36 -6.246 5.768 -0.238 1.00 0.00 N ATOM 165 CA LYS A 36 -7.140 6.617 0.579 1.00 0.00 C ATOM 166 C LYS A 36 -7.640 5.912 1.846 1.00 0.00 C ATOM 167 O LYS A 36 -7.703 6.523 2.912 1.00 0.00 O ATOM 168 CB LYS A 36 -8.316 7.130 -0.267 1.00 0.00 C ATOM 169 CG LYS A 36 -7.851 8.050 -1.411 1.00 0.00 C ATOM 170 CD LYS A 36 -9.024 8.605 -2.236 1.00 0.00 C ATOM 171 CE LYS A 36 -9.904 9.622 -1.490 1.00 0.00 C ATOM 172 NZ LYS A 36 -9.209 10.921 -1.273 1.00 0.00 N ATOM 0 H LYS A 36 -6.577 5.626 -1.192 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.548 7.468 0.916 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.859 6.282 -0.683 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.013 7.672 0.373 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.279 8.880 -0.996 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.179 7.497 -2.067 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.628 9.077 -3.135 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.649 7.773 -2.561 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.819 9.793 -2.058 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.200 9.206 -0.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.842 11.573 -0.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.350 10.765 -0.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.950 11.334 -2.192 1.00 0.00 H new ATOM 186 N GLU A 37 -7.940 4.616 1.750 1.00 0.00 N ATOM 187 CA GLU A 37 -8.350 3.785 2.891 1.00 0.00 C ATOM 188 C GLU A 37 -7.159 3.427 3.800 1.00 0.00 C ATOM 189 O GLU A 37 -7.293 3.379 5.025 1.00 0.00 O ATOM 190 CB GLU A 37 -9.047 2.529 2.344 1.00 0.00 C ATOM 191 CG GLU A 37 -9.780 1.736 3.431 1.00 0.00 C ATOM 192 CD GLU A 37 -10.668 0.646 2.797 1.00 0.00 C ATOM 193 OE1 GLU A 37 -11.827 0.949 2.415 1.00 0.00 O ATOM 194 OE2 GLU A 37 -10.217 -0.520 2.674 1.00 0.00 O ATOM 0 H GLU A 37 -7.906 4.104 0.868 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.043 4.346 3.518 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.758 2.821 1.572 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.306 1.886 1.869 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.057 1.278 4.105 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -10.393 2.409 4.030 1.00 0.00 H new ATOM 201 N ALA A 38 -5.973 3.231 3.217 1.00 0.00 N ATOM 202 CA ALA A 38 -4.736 2.979 3.954 1.00 0.00 C ATOM 203 C ALA A 38 -4.300 4.216 4.779 1.00 0.00 C ATOM 204 O ALA A 38 -4.065 4.112 5.985 1.00 0.00 O ATOM 205 CB ALA A 38 -3.677 2.522 2.940 1.00 0.00 C ATOM 0 H ALA A 38 -5.846 3.244 2.205 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.882 2.192 4.693 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.738 2.325 3.458 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.016 1.612 2.445 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.524 3.304 2.197 1.00 0.00 H new ATOM 211 N TRP A 39 -4.278 5.410 4.170 1.00 0.00 N ATOM 212 CA TRP A 39 -3.961 6.683 4.836 1.00 0.00 C ATOM 213 C TRP A 39 -4.885 6.993 6.021 1.00 0.00 C ATOM 214 O TRP A 39 -4.407 7.467 7.053 1.00 0.00 O ATOM 215 CB TRP A 39 -4.008 7.842 3.823 1.00 0.00 C ATOM 216 CG TRP A 39 -2.812 8.016 2.935 1.00 0.00 C ATOM 217 CD1 TRP A 39 -1.522 7.950 3.338 1.00 0.00 C ATOM 218 CD2 TRP A 39 -2.763 8.330 1.506 1.00 0.00 C ATOM 219 NE1 TRP A 39 -0.691 8.192 2.266 1.00 0.00 N ATOM 220 CE2 TRP A 39 -1.396 8.419 1.108 1.00 0.00 C ATOM 221 CE3 TRP A 39 -3.728 8.554 0.500 1.00 0.00 C ATOM 222 CZ2 TRP A 39 -1.011 8.673 -0.216 1.00 0.00 C ATOM 223 CZ3 TRP A 39 -3.354 8.805 -0.836 1.00 0.00 C ATOM 224 CH2 TRP A 39 -1.996 8.860 -1.196 1.00 0.00 C ATOM 0 H TRP A 39 -4.485 5.521 3.177 1.00 0.00 H new ATOM 0 HA TRP A 39 -2.953 6.577 5.238 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -4.884 7.703 3.189 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -4.158 8.770 4.375 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.194 7.740 4.345 1.00 0.00 H new ATOM 0 HE1 TRP A 39 0.327 8.202 2.325 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -4.776 8.533 0.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 0.035 8.724 -0.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -4.115 8.956 -1.587 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -1.713 9.045 -2.222 1.00 0.00 H new ATOM 235 N ALA A 40 -6.181 6.677 5.922 1.00 0.00 N ATOM 236 CA ALA A 40 -7.138 6.838 7.023 1.00 0.00 C ATOM 237 C ALA A 40 -6.812 5.968 8.261 1.00 0.00 C ATOM 238 O ALA A 40 -7.169 6.329 9.386 1.00 0.00 O ATOM 239 CB ALA A 40 -8.543 6.541 6.486 1.00 0.00 C ATOM 0 H ALA A 40 -6.598 6.300 5.071 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.074 7.866 7.380 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.271 6.655 7.289 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -8.779 7.237 5.681 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.579 5.520 6.106 1.00 0.00 H new ATOM 245 N ASN A 41 -6.096 4.852 8.069 1.00 0.00 N ATOM 246 CA ASN A 41 -5.572 3.981 9.130 1.00 0.00 C ATOM 247 C ASN A 41 -4.125 4.333 9.550 1.00 0.00 C ATOM 248 O ASN A 41 -3.555 3.667 10.419 1.00 0.00 O ATOM 249 CB ASN A 41 -5.685 2.520 8.648 1.00 0.00 C ATOM 250 CG ASN A 41 -7.121 2.027 8.643 1.00 0.00 C ATOM 251 OD1 ASN A 41 -7.645 1.571 9.651 1.00 0.00 O ATOM 252 ND2 ASN A 41 -7.815 2.101 7.529 1.00 0.00 N ATOM 0 H ASN A 41 -5.857 4.518 7.135 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.168 4.131 10.030 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -5.271 2.438 7.643 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.085 1.879 9.294 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -8.783 1.780 7.509 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.386 2.480 6.685 1.00 0.00 H new ATOM 259 N GLY A 42 -3.511 5.359 8.946 1.00 0.00 N ATOM 260 CA GLY A 42 -2.134 5.793 9.222 1.00 0.00 C ATOM 261 C GLY A 42 -1.053 5.043 8.431 1.00 0.00 C ATOM 262 O GLY A 42 0.129 5.155 8.762 1.00 0.00 O ATOM 0 H GLY A 42 -3.970 5.926 8.233 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.052 6.858 9.002 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.936 5.671 10.287 1.00 0.00 H new ATOM 266 N TYR A 43 -1.429 4.266 7.408 1.00 0.00 N ATOM 267 CA TYR A 43 -0.494 3.523 6.556 1.00 0.00 C ATOM 268 C TYR A 43 0.137 4.485 5.538 1.00 0.00 C ATOM 269 O TYR A 43 -0.479 4.845 4.531 1.00 0.00 O ATOM 270 CB TYR A 43 -1.189 2.351 5.838 1.00 0.00 C ATOM 271 CG TYR A 43 -1.552 1.119 6.663 1.00 0.00 C ATOM 272 CD1 TYR A 43 -2.222 1.227 7.899 1.00 0.00 C ATOM 273 CD2 TYR A 43 -1.260 -0.163 6.151 1.00 0.00 C ATOM 274 CE1 TYR A 43 -2.560 0.079 8.637 1.00 0.00 C ATOM 275 CE2 TYR A 43 -1.612 -1.318 6.879 1.00 0.00 C ATOM 276 CZ TYR A 43 -2.251 -1.202 8.132 1.00 0.00 C ATOM 277 OH TYR A 43 -2.573 -2.323 8.839 1.00 0.00 O ATOM 0 H TYR A 43 -2.406 4.134 7.145 1.00 0.00 H new ATOM 0 HA TYR A 43 0.286 3.095 7.186 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.105 2.732 5.386 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -0.542 2.028 5.023 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.479 2.203 8.283 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -0.764 -0.260 5.196 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -3.056 0.178 9.591 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.392 -2.296 6.476 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.287 -3.117 8.341 1.00 0.00 H new ATOM 287 N SER A 44 1.371 4.904 5.813 1.00 0.00 N ATOM 288 CA SER A 44 2.190 5.768 4.956 1.00 0.00 C ATOM 289 C SER A 44 3.639 5.274 4.888 1.00 0.00 C ATOM 290 O SER A 44 4.065 4.443 5.697 1.00 0.00 O ATOM 291 CB SER A 44 2.144 7.220 5.454 1.00 0.00 C ATOM 292 OG SER A 44 2.699 7.331 6.761 1.00 0.00 O ATOM 0 H SER A 44 1.850 4.641 6.674 1.00 0.00 H new ATOM 0 HA SER A 44 1.774 5.728 3.949 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.695 7.861 4.766 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.113 7.573 5.462 1.00 0.00 H new ATOM 0 HG SER A 44 2.660 8.265 7.055 1.00 0.00 H new ATOM 298 N ASP A 45 4.404 5.788 3.918 1.00 0.00 N ATOM 299 CA ASP A 45 5.819 5.448 3.684 1.00 0.00 C ATOM 300 C ASP A 45 6.087 3.924 3.606 1.00 0.00 C ATOM 301 O ASP A 45 7.107 3.431 4.098 1.00 0.00 O ATOM 302 CB ASP A 45 6.712 6.170 4.717 1.00 0.00 C ATOM 303 CG ASP A 45 6.506 7.696 4.757 1.00 0.00 C ATOM 304 OD1 ASP A 45 6.311 8.322 3.687 1.00 0.00 O ATOM 305 OD2 ASP A 45 6.575 8.282 5.867 1.00 0.00 O ATOM 0 H ASP A 45 4.048 6.473 3.252 1.00 0.00 H new ATOM 0 HA ASP A 45 6.086 5.812 2.692 1.00 0.00 H new ATOM 0 HB2 ASP A 45 6.512 5.760 5.707 1.00 0.00 H new ATOM 0 HB3 ASP A 45 7.757 5.960 4.490 1.00 0.00 H new ATOM 310 N ILE A 46 5.152 3.160 3.019 1.00 0.00 N ATOM 311 CA ILE A 46 5.224 1.694 2.897 1.00 0.00 C ATOM 312 C ILE A 46 6.518 1.278 2.170 1.00 0.00 C ATOM 313 O ILE A 46 6.754 1.677 1.026 1.00 0.00 O ATOM 314 CB ILE A 46 3.981 1.146 2.154 1.00 0.00 C ATOM 315 CG1 ILE A 46 2.652 1.406 2.903 1.00 0.00 C ATOM 316 CG2 ILE A 46 4.114 -0.359 1.831 1.00 0.00 C ATOM 317 CD1 ILE A 46 1.427 1.203 1.991 1.00 0.00 C ATOM 0 H ILE A 46 4.306 3.553 2.607 1.00 0.00 H new ATOM 0 HA ILE A 46 5.238 1.265 3.899 1.00 0.00 H new ATOM 0 HB ILE A 46 3.944 1.706 1.219 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.581 0.736 3.760 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.649 2.424 3.293 1.00 0.00 H new ATOM 0 HG21 ILE A 46 3.219 -0.700 1.310 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.986 -0.519 1.197 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.231 -0.921 2.758 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.516 1.396 2.557 1.00 0.00 H new ATOM 0 HD12 ILE A 46 1.483 1.892 1.148 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.414 0.178 1.622 1.00 0.00 H new ATOM 329 N HIS A 47 7.323 0.438 2.831 1.00 0.00 N ATOM 330 CA HIS A 47 8.550 -0.180 2.298 1.00 0.00 C ATOM 331 C HIS A 47 8.319 -1.649 1.899 1.00 0.00 C ATOM 332 O HIS A 47 7.253 -2.214 2.144 1.00 0.00 O ATOM 333 CB HIS A 47 9.665 -0.050 3.358 1.00 0.00 C ATOM 334 CG HIS A 47 10.086 1.369 3.674 1.00 0.00 C ATOM 335 ND1 HIS A 47 10.562 1.816 4.896 1.00 0.00 N ATOM 336 CD2 HIS A 47 10.137 2.423 2.800 1.00 0.00 C ATOM 337 CE1 HIS A 47 10.895 3.117 4.766 1.00 0.00 C ATOM 338 NE2 HIS A 47 10.641 3.507 3.500 1.00 0.00 N ATOM 0 H HIS A 47 7.132 0.156 3.793 1.00 0.00 H new ATOM 0 HA HIS A 47 8.850 0.340 1.388 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.327 -0.526 4.279 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.539 -0.604 3.014 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.840 2.411 1.762 1.00 0.00 H new ATOM 0 HE1 HIS A 47 11.299 3.744 5.548 1.00 0.00 H new ATOM 0 HE2 HIS A 47 10.794 4.442 3.122 1.00 0.00 H new ATOM 347 N GLU A 48 9.320 -2.285 1.291 1.00 0.00 N ATOM 348 CA GLU A 48 9.272 -3.704 0.903 1.00 0.00 C ATOM 349 C GLU A 48 8.887 -4.616 2.089 1.00 0.00 C ATOM 350 O GLU A 48 9.458 -4.518 3.178 1.00 0.00 O ATOM 351 CB GLU A 48 10.637 -4.097 0.315 1.00 0.00 C ATOM 352 CG GLU A 48 10.654 -5.509 -0.285 1.00 0.00 C ATOM 353 CD GLU A 48 12.083 -5.918 -0.695 1.00 0.00 C ATOM 354 OE1 GLU A 48 12.471 -5.714 -1.872 1.00 0.00 O ATOM 355 OE2 GLU A 48 12.831 -6.456 0.158 1.00 0.00 O ATOM 0 H GLU A 48 10.199 -1.829 1.049 1.00 0.00 H new ATOM 0 HA GLU A 48 8.494 -3.841 0.151 1.00 0.00 H new ATOM 0 HB2 GLU A 48 10.913 -3.378 -0.457 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.394 -4.032 1.097 1.00 0.00 H new ATOM 0 HG2 GLU A 48 10.262 -6.221 0.441 1.00 0.00 H new ATOM 0 HG3 GLU A 48 9.998 -5.547 -1.154 1.00 0.00 H new ATOM 362 N GLY A 49 7.905 -5.498 1.874 1.00 0.00 N ATOM 363 CA GLY A 49 7.402 -6.457 2.867 1.00 0.00 C ATOM 364 C GLY A 49 6.149 -5.990 3.625 1.00 0.00 C ATOM 365 O GLY A 49 5.394 -6.826 4.130 1.00 0.00 O ATOM 0 H GLY A 49 7.423 -5.567 0.978 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.178 -7.398 2.364 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.193 -6.662 3.589 1.00 0.00 H new ATOM 369 N GLU A 50 5.887 -4.680 3.689 1.00 0.00 N ATOM 370 CA GLU A 50 4.628 -4.121 4.210 1.00 0.00 C ATOM 371 C GLU A 50 3.484 -4.230 3.174 1.00 0.00 C ATOM 372 O GLU A 50 3.735 -4.256 1.961 1.00 0.00 O ATOM 373 CB GLU A 50 4.847 -2.652 4.618 1.00 0.00 C ATOM 374 CG GLU A 50 5.432 -2.485 6.025 1.00 0.00 C ATOM 375 CD GLU A 50 4.332 -2.473 7.105 1.00 0.00 C ATOM 376 OE1 GLU A 50 3.757 -1.390 7.376 1.00 0.00 O ATOM 377 OE2 GLU A 50 4.039 -3.543 7.693 1.00 0.00 O ATOM 0 H GLU A 50 6.548 -3.968 3.378 1.00 0.00 H new ATOM 0 HA GLU A 50 4.331 -4.701 5.084 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.515 -2.180 3.898 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.895 -2.123 4.564 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.131 -3.297 6.227 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.000 -1.556 6.074 1.00 0.00 H new ATOM 384 N PRO A 51 2.216 -4.271 3.624 1.00 0.00 N ATOM 385 CA PRO A 51 1.057 -4.416 2.748 1.00 0.00 C ATOM 386 C PRO A 51 0.861 -3.186 1.860 1.00 0.00 C ATOM 387 O PRO A 51 0.808 -2.054 2.341 1.00 0.00 O ATOM 388 CB PRO A 51 -0.135 -4.619 3.680 1.00 0.00 C ATOM 389 CG PRO A 51 0.290 -3.898 4.956 1.00 0.00 C ATOM 390 CD PRO A 51 1.784 -4.180 5.011 1.00 0.00 C ATOM 0 HA PRO A 51 1.182 -5.254 2.063 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -1.048 -4.194 3.263 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -0.329 -5.676 3.861 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.080 -2.829 4.908 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -0.229 -4.285 5.833 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.314 -3.385 5.535 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.989 -5.107 5.547 1.00 0.00 H new ATOM 398 N GLY A 52 0.731 -3.420 0.554 1.00 0.00 N ATOM 399 CA GLY A 52 0.491 -2.379 -0.445 1.00 0.00 C ATOM 400 C GLY A 52 1.738 -1.944 -1.220 1.00 0.00 C ATOM 401 O GLY A 52 1.606 -1.226 -2.205 1.00 0.00 O ATOM 0 H GLY A 52 0.791 -4.356 0.154 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.255 -2.738 -1.154 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.065 -1.507 0.052 1.00 0.00 H new ATOM 405 N TYR A 53 2.939 -2.406 -0.848 1.00 0.00 N ATOM 406 CA TYR A 53 4.169 -2.199 -1.625 1.00 0.00 C ATOM 407 C TYR A 53 4.062 -2.703 -3.083 1.00 0.00 C ATOM 408 O TYR A 53 4.711 -2.178 -3.993 1.00 0.00 O ATOM 409 CB TYR A 53 5.302 -2.925 -0.887 1.00 0.00 C ATOM 410 CG TYR A 53 6.620 -2.966 -1.632 1.00 0.00 C ATOM 411 CD1 TYR A 53 7.490 -1.862 -1.580 1.00 0.00 C ATOM 412 CD2 TYR A 53 6.968 -4.108 -2.382 1.00 0.00 C ATOM 413 CE1 TYR A 53 8.729 -1.919 -2.248 1.00 0.00 C ATOM 414 CE2 TYR A 53 8.194 -4.154 -3.073 1.00 0.00 C ATOM 415 CZ TYR A 53 9.081 -3.058 -3.006 1.00 0.00 C ATOM 416 OH TYR A 53 10.265 -3.083 -3.675 1.00 0.00 O ATOM 0 H TYR A 53 3.086 -2.939 0.009 1.00 0.00 H new ATOM 0 HA TYR A 53 4.360 -1.129 -1.701 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.460 -2.439 0.076 1.00 0.00 H new ATOM 0 HB3 TYR A 53 4.986 -3.947 -0.680 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.210 -0.975 -1.031 1.00 0.00 H new ATOM 0 HD2 TYR A 53 6.293 -4.950 -2.427 1.00 0.00 H new ATOM 0 HE1 TYR A 53 9.414 -1.087 -2.180 1.00 0.00 H new ATOM 0 HE2 TYR A 53 8.455 -5.027 -3.653 1.00 0.00 H new ATOM 0 HH TYR A 53 10.356 -3.937 -4.146 1.00 0.00 H new ATOM 426 N SER A 54 3.230 -3.726 -3.304 1.00 0.00 N ATOM 427 CA SER A 54 2.998 -4.367 -4.604 1.00 0.00 C ATOM 428 C SER A 54 2.332 -3.434 -5.628 1.00 0.00 C ATOM 429 O SER A 54 1.552 -2.542 -5.283 1.00 0.00 O ATOM 430 CB SER A 54 2.125 -5.614 -4.399 1.00 0.00 C ATOM 431 OG SER A 54 2.830 -6.598 -3.656 1.00 0.00 O ATOM 0 H SER A 54 2.679 -4.146 -2.555 1.00 0.00 H new ATOM 0 HA SER A 54 3.973 -4.635 -5.012 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.209 -5.342 -3.875 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.830 -6.022 -5.366 1.00 0.00 H new ATOM 0 HG SER A 54 2.260 -7.385 -3.532 1.00 0.00 H new ATOM 437 N ALA A 55 2.562 -3.705 -6.918 1.00 0.00 N ATOM 438 CA ALA A 55 1.927 -2.996 -8.043 1.00 0.00 C ATOM 439 C ALA A 55 0.378 -3.030 -8.019 1.00 0.00 C ATOM 440 O ALA A 55 -0.275 -2.178 -8.624 1.00 0.00 O ATOM 441 CB ALA A 55 2.473 -3.584 -9.350 1.00 0.00 C ATOM 0 H ALA A 55 3.206 -4.436 -7.218 1.00 0.00 H new ATOM 0 HA ALA A 55 2.181 -1.939 -7.956 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.016 -3.073 -10.198 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.554 -3.450 -9.386 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.237 -4.647 -9.397 1.00 0.00 H new ATOM 447 N LYS A 56 -0.210 -3.984 -7.278 1.00 0.00 N ATOM 448 CA LYS A 56 -1.647 -4.077 -6.955 1.00 0.00 C ATOM 449 C LYS A 56 -2.220 -2.823 -6.270 1.00 0.00 C ATOM 450 O LYS A 56 -3.419 -2.569 -6.391 1.00 0.00 O ATOM 451 CB LYS A 56 -1.898 -5.308 -6.060 1.00 0.00 C ATOM 452 CG LYS A 56 -1.502 -6.666 -6.667 1.00 0.00 C ATOM 453 CD LYS A 56 -2.192 -6.938 -8.017 1.00 0.00 C ATOM 454 CE LYS A 56 -2.048 -8.391 -8.496 1.00 0.00 C ATOM 455 NZ LYS A 56 -2.833 -9.342 -7.663 1.00 0.00 N ATOM 0 H LYS A 56 0.327 -4.748 -6.868 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.166 -4.171 -7.909 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.350 -5.174 -5.127 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -2.957 -5.339 -5.806 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.421 -6.697 -6.803 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -1.758 -7.461 -5.966 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -3.251 -6.695 -7.930 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.773 -6.272 -8.771 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -2.376 -8.463 -9.533 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.996 -8.676 -8.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.801 -10.288 -8.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -2.427 -9.382 -6.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -3.821 -9.021 -7.607 1.00 0.00 H new ATOM 469 N LEU A 57 -1.383 -2.042 -5.578 1.00 0.00 N ATOM 470 CA LEU A 57 -1.757 -0.815 -4.862 1.00 0.00 C ATOM 471 C LEU A 57 -1.118 0.430 -5.483 1.00 0.00 C ATOM 472 O LEU A 57 -1.772 1.465 -5.618 1.00 0.00 O ATOM 473 CB LEU A 57 -1.292 -0.946 -3.398 1.00 0.00 C ATOM 474 CG LEU A 57 -2.404 -1.170 -2.370 1.00 0.00 C ATOM 475 CD1 LEU A 57 -3.386 0.008 -2.348 1.00 0.00 C ATOM 476 CD2 LEU A 57 -3.100 -2.505 -2.639 1.00 0.00 C ATOM 0 H LEU A 57 -0.389 -2.254 -5.498 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.839 -0.696 -4.925 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.588 -1.775 -3.332 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.747 -0.042 -3.126 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.963 -1.220 -1.374 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.164 -0.181 -1.608 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.852 0.922 -2.088 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.841 0.121 -3.332 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.890 -2.658 -1.904 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.532 -2.495 -3.640 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.374 -3.315 -2.566 1.00 0.00 H new ATOM 488 N ASP A 58 0.153 0.329 -5.870 1.00 0.00 N ATOM 489 CA ASP A 58 0.954 1.444 -6.363 1.00 0.00 C ATOM 490 C ASP A 58 1.094 1.352 -7.890 1.00 0.00 C ATOM 491 O ASP A 58 1.967 0.650 -8.401 1.00 0.00 O ATOM 492 CB ASP A 58 2.295 1.443 -5.618 1.00 0.00 C ATOM 493 CG ASP A 58 3.034 2.766 -5.797 1.00 0.00 C ATOM 494 OD1 ASP A 58 2.630 3.799 -5.214 1.00 0.00 O ATOM 495 OD2 ASP A 58 4.083 2.834 -6.468 1.00 0.00 O ATOM 0 H ASP A 58 0.665 -0.553 -5.848 1.00 0.00 H new ATOM 0 HA ASP A 58 0.471 2.401 -6.165 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.123 1.262 -4.557 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.916 0.626 -5.985 1.00 0.00 H new ATOM 500 N ARG A 59 0.206 2.033 -8.632 1.00 0.00 N ATOM 501 CA ARG A 59 0.166 2.049 -10.106 1.00 0.00 C ATOM 502 C ARG A 59 1.496 2.483 -10.737 1.00 0.00 C ATOM 503 O ARG A 59 1.915 1.920 -11.746 1.00 0.00 O ATOM 504 CB ARG A 59 -1.036 2.919 -10.526 1.00 0.00 C ATOM 505 CG ARG A 59 -0.979 3.393 -11.983 1.00 0.00 C ATOM 506 CD ARG A 59 -2.363 3.732 -12.548 1.00 0.00 C ATOM 507 NE ARG A 59 -3.093 2.501 -12.918 1.00 0.00 N ATOM 508 CZ ARG A 59 -4.317 2.412 -13.407 1.00 0.00 C ATOM 509 NH1 ARG A 59 -5.081 3.456 -13.564 1.00 0.00 N ATOM 510 NH2 ARG A 59 -4.796 1.252 -13.755 1.00 0.00 N ATOM 0 H ARG A 59 -0.526 2.605 -8.212 1.00 0.00 H new ATOM 0 HA ARG A 59 0.028 1.038 -10.488 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -1.954 2.351 -10.374 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -1.088 3.790 -9.872 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -0.338 4.272 -12.050 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -0.521 2.617 -12.596 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -2.936 4.292 -11.809 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -2.257 4.374 -13.422 1.00 0.00 H new ATOM 0 HE ARG A 59 -2.596 1.621 -12.780 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -4.739 4.382 -13.306 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -6.021 3.347 -13.945 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -4.226 0.413 -13.650 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -5.741 1.183 -14.133 1.00 0.00 H new ATOM 524 N ASP A 60 2.184 3.443 -10.120 1.00 0.00 N ATOM 525 CA ASP A 60 3.531 3.888 -10.505 1.00 0.00 C ATOM 526 C ASP A 60 4.653 2.874 -10.172 1.00 0.00 C ATOM 527 O ASP A 60 5.760 3.002 -10.699 1.00 0.00 O ATOM 528 CB ASP A 60 3.804 5.282 -9.900 1.00 0.00 C ATOM 529 CG ASP A 60 3.604 5.382 -8.376 1.00 0.00 C ATOM 530 OD1 ASP A 60 2.476 5.214 -7.867 1.00 0.00 O ATOM 531 OD2 ASP A 60 4.559 5.669 -7.617 1.00 0.00 O ATOM 0 H ASP A 60 1.813 3.949 -9.316 1.00 0.00 H new ATOM 0 HA ASP A 60 3.550 3.956 -11.593 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.829 5.569 -10.136 1.00 0.00 H new ATOM 0 HB3 ASP A 60 3.150 6.006 -10.385 1.00 0.00 H new ATOM 536 N HIS A 61 4.363 1.857 -9.343 1.00 0.00 N ATOM 537 CA HIS A 61 5.262 0.817 -8.806 1.00 0.00 C ATOM 538 C HIS A 61 6.705 1.296 -8.554 1.00 0.00 C ATOM 539 O HIS A 61 7.681 0.654 -8.948 1.00 0.00 O ATOM 540 CB HIS A 61 5.142 -0.468 -9.650 1.00 0.00 C ATOM 541 CG HIS A 61 5.765 -1.692 -9.011 1.00 0.00 C ATOM 542 ND1 HIS A 61 6.648 -2.565 -9.624 1.00 0.00 N ATOM 543 CD2 HIS A 61 5.564 -2.140 -7.731 1.00 0.00 C ATOM 544 CE1 HIS A 61 6.981 -3.522 -8.734 1.00 0.00 C ATOM 545 NE2 HIS A 61 6.333 -3.281 -7.574 1.00 0.00 N ATOM 0 H HIS A 61 3.411 1.729 -9.001 1.00 0.00 H new ATOM 0 HA HIS A 61 4.926 0.572 -7.799 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.087 -0.668 -9.839 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.613 -0.298 -10.618 1.00 0.00 H new ATOM 0 HD2 HIS A 61 4.926 -1.688 -6.986 1.00 0.00 H new ATOM 0 HE1 HIS A 61 7.655 -4.345 -8.919 1.00 0.00 H new ATOM 0 HE2 HIS A 61 6.399 -3.844 -6.726 1.00 0.00 H new ATOM 554 N ASP A 62 6.843 2.446 -7.891 1.00 0.00 N ATOM 555 CA ASP A 62 8.134 3.094 -7.589 1.00 0.00 C ATOM 556 C ASP A 62 8.816 2.553 -6.310 1.00 0.00 C ATOM 557 O ASP A 62 9.793 3.130 -5.826 1.00 0.00 O ATOM 558 CB ASP A 62 7.969 4.627 -7.553 1.00 0.00 C ATOM 559 CG ASP A 62 7.207 5.156 -6.330 1.00 0.00 C ATOM 560 OD1 ASP A 62 7.209 6.376 -6.064 1.00 0.00 O ATOM 561 OD2 ASP A 62 6.477 4.395 -5.657 1.00 0.00 O ATOM 0 H ASP A 62 6.043 2.971 -7.537 1.00 0.00 H new ATOM 0 HA ASP A 62 8.814 2.836 -8.401 1.00 0.00 H new ATOM 0 HB2 ASP A 62 8.957 5.087 -7.577 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.448 4.945 -8.456 1.00 0.00 H new ATOM 566 N GLY A 63 8.296 1.458 -5.741 1.00 0.00 N ATOM 567 CA GLY A 63 8.784 0.855 -4.497 1.00 0.00 C ATOM 568 C GLY A 63 8.375 1.619 -3.231 1.00 0.00 C ATOM 569 O GLY A 63 8.920 1.361 -2.156 1.00 0.00 O ATOM 0 H GLY A 63 7.505 0.956 -6.144 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.410 -0.167 -4.429 1.00 0.00 H new ATOM 0 HA3 GLY A 63 9.872 0.794 -4.537 1.00 0.00 H new ATOM 573 N VAL A 64 7.419 2.549 -3.337 1.00 0.00 N ATOM 574 CA VAL A 64 6.833 3.276 -2.201 1.00 0.00 C ATOM 575 C VAL A 64 5.337 3.384 -2.416 1.00 0.00 C ATOM 576 O VAL A 64 4.894 3.957 -3.415 1.00 0.00 O ATOM 577 CB VAL A 64 7.403 4.699 -2.035 1.00 0.00 C ATOM 578 CG1 VAL A 64 6.986 5.266 -0.671 1.00 0.00 C ATOM 579 CG2 VAL A 64 8.926 4.746 -2.126 1.00 0.00 C ATOM 0 H VAL A 64 7.021 2.825 -4.235 1.00 0.00 H new ATOM 0 HA VAL A 64 7.078 2.717 -1.298 1.00 0.00 H new ATOM 0 HB VAL A 64 6.998 5.293 -2.855 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.390 6.272 -0.556 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.898 5.303 -0.609 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.373 4.627 0.122 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.266 5.774 -2.002 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.357 4.124 -1.342 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.244 4.374 -3.100 1.00 0.00 H new ATOM 589 N ALA A 65 4.554 2.876 -1.473 1.00 0.00 N ATOM 590 CA ALA A 65 3.103 2.987 -1.516 1.00 0.00 C ATOM 591 C ALA A 65 2.594 3.956 -0.437 1.00 0.00 C ATOM 592 O ALA A 65 3.149 4.057 0.662 1.00 0.00 O ATOM 593 CB ALA A 65 2.506 1.577 -1.449 1.00 0.00 C ATOM 0 H ALA A 65 4.907 2.376 -0.657 1.00 0.00 H new ATOM 0 HA ALA A 65 2.769 3.430 -2.454 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.418 1.641 -1.480 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.860 0.991 -2.298 1.00 0.00 H new ATOM 0 HB3 ALA A 65 2.815 1.095 -0.522 1.00 0.00 H new ATOM 599 N CYS A 66 1.523 4.672 -0.780 1.00 0.00 N ATOM 600 CA CYS A 66 0.861 5.679 0.045 1.00 0.00 C ATOM 601 C CYS A 66 1.843 6.716 0.659 1.00 0.00 C ATOM 602 O CYS A 66 1.813 7.031 1.852 1.00 0.00 O ATOM 603 CB CYS A 66 -0.090 4.978 1.032 1.00 0.00 C ATOM 604 SG CYS A 66 -1.025 3.540 0.402 1.00 0.00 S ATOM 0 H CYS A 66 1.072 4.558 -1.688 1.00 0.00 H new ATOM 0 HA CYS A 66 0.238 6.316 -0.583 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.495 4.652 1.892 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -0.806 5.716 1.394 1.00 0.00 H new ATOM 609 N GLU A 67 2.761 7.235 -0.162 1.00 0.00 N ATOM 610 CA GLU A 67 3.732 8.285 0.197 1.00 0.00 C ATOM 611 C GLU A 67 3.087 9.625 0.654 1.00 0.00 C ATOM 612 O GLU A 67 2.059 10.048 0.126 1.00 0.00 O ATOM 613 CB GLU A 67 4.718 8.500 -0.975 1.00 0.00 C ATOM 614 CG GLU A 67 4.118 8.724 -2.383 1.00 0.00 C ATOM 615 CD GLU A 67 3.982 7.446 -3.249 1.00 0.00 C ATOM 616 OE1 GLU A 67 3.350 6.440 -2.863 1.00 0.00 O ATOM 617 OE2 GLU A 67 4.501 7.378 -4.391 1.00 0.00 O ATOM 0 H GLU A 67 2.856 6.928 -1.130 1.00 0.00 H new ATOM 0 HA GLU A 67 4.272 7.928 1.074 1.00 0.00 H new ATOM 0 HB2 GLU A 67 5.343 9.360 -0.735 1.00 0.00 H new ATOM 0 HB3 GLU A 67 5.376 7.632 -1.024 1.00 0.00 H new ATOM 0 HG2 GLU A 67 3.133 9.177 -2.273 1.00 0.00 H new ATOM 0 HG3 GLU A 67 4.741 9.442 -2.917 1.00 0.00 H new ATOM 624 N LEU A 68 3.729 10.333 1.603 1.00 0.00 N ATOM 625 CA LEU A 68 3.273 11.621 2.188 1.00 0.00 C ATOM 626 C LEU A 68 4.356 12.727 2.156 1.00 0.00 C ATOM 627 O LEU A 68 4.300 13.697 2.918 1.00 0.00 O ATOM 628 CB LEU A 68 2.744 11.377 3.622 1.00 0.00 C ATOM 629 CG LEU A 68 1.324 10.792 3.716 1.00 0.00 C ATOM 630 CD1 LEU A 68 0.971 10.631 5.196 1.00 0.00 C ATOM 631 CD2 LEU A 68 0.263 11.706 3.094 1.00 0.00 C ATOM 0 H LEU A 68 4.613 10.017 2.002 1.00 0.00 H new ATOM 0 HA LEU A 68 2.463 11.999 1.564 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.430 10.702 4.133 1.00 0.00 H new ATOM 0 HB3 LEU A 68 2.765 12.323 4.163 1.00 0.00 H new ATOM 0 HG LEU A 68 1.324 9.847 3.173 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -0.033 10.217 5.288 1.00 0.00 H new ATOM 0 HD12 LEU A 68 1.686 9.958 5.669 1.00 0.00 H new ATOM 0 HD13 LEU A 68 1.009 11.603 5.687 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -0.719 11.242 3.190 1.00 0.00 H new ATOM 0 HD22 LEU A 68 0.262 12.666 3.610 1.00 0.00 H new ATOM 0 HD23 LEU A 68 0.490 11.861 2.039 1.00 0.00 H new ATOM 643 N LYS A 69 5.343 12.591 1.263 1.00 0.00 N ATOM 644 CA LYS A 69 6.542 13.456 1.171 1.00 0.00 C ATOM 645 C LYS A 69 6.786 14.074 -0.220 1.00 0.00 C ATOM 646 O LYS A 69 7.892 14.533 -0.512 1.00 0.00 O ATOM 647 CB LYS A 69 7.745 12.717 1.797 1.00 0.00 C ATOM 648 CG LYS A 69 8.202 11.404 1.128 1.00 0.00 C ATOM 649 CD LYS A 69 9.171 11.608 -0.050 1.00 0.00 C ATOM 650 CE LYS A 69 9.911 10.318 -0.441 1.00 0.00 C ATOM 651 NZ LYS A 69 9.000 9.280 -0.989 1.00 0.00 N ATOM 0 H LYS A 69 5.336 11.854 0.558 1.00 0.00 H new ATOM 0 HA LYS A 69 6.368 14.355 1.762 1.00 0.00 H new ATOM 0 HB2 LYS A 69 8.593 13.402 1.806 1.00 0.00 H new ATOM 0 HB3 LYS A 69 7.501 12.498 2.836 1.00 0.00 H new ATOM 0 HG2 LYS A 69 8.683 10.775 1.877 1.00 0.00 H new ATOM 0 HG3 LYS A 69 7.324 10.863 0.774 1.00 0.00 H new ATOM 0 HD2 LYS A 69 8.616 11.979 -0.912 1.00 0.00 H new ATOM 0 HD3 LYS A 69 9.900 12.374 0.213 1.00 0.00 H new ATOM 0 HE2 LYS A 69 10.676 10.552 -1.182 1.00 0.00 H new ATOM 0 HE3 LYS A 69 10.426 9.920 0.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 9.549 8.432 -1.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 8.285 9.034 -0.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 8.528 9.647 -1.840 1.00 0.00 H new ATOM 665 N ASN A 70 5.747 14.092 -1.068 1.00 0.00 N ATOM 666 CA ASN A 70 5.711 14.740 -2.393 1.00 0.00 C ATOM 667 C ASN A 70 6.080 16.241 -2.339 1.00 0.00 C ATOM 668 O ASN A 70 5.409 16.999 -1.599 1.00 0.00 O ATOM 669 CB ASN A 70 4.310 14.503 -3.009 1.00 0.00 C ATOM 670 CG ASN A 70 4.158 15.019 -4.437 1.00 0.00 C ATOM 671 OD1 ASN A 70 5.073 14.992 -5.250 1.00 0.00 O ATOM 672 ND2 ASN A 70 2.983 15.485 -4.802 1.00 0.00 N ATOM 673 OXT ASN A 70 7.029 16.656 -3.043 1.00 0.00 O ATOM 0 H ASN A 70 4.865 13.634 -0.840 1.00 0.00 H new ATOM 0 HA ASN A 70 6.474 14.290 -3.029 1.00 0.00 H new ATOM 0 HB2 ASN A 70 4.096 13.434 -2.996 1.00 0.00 H new ATOM 0 HB3 ASN A 70 3.562 14.985 -2.379 1.00 0.00 H new ATOM 0 HD21 ASN A 70 2.841 15.820 -5.755 1.00 0.00 H new ATOM 0 HD22 ASN A 70 2.214 15.512 -4.132 1.00 0.00 H new TER 680 ASN A 70 HETATM 681 CA CA A 101 4.374 5.300 -5.354 1.00 0.00 CA