USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 459 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 11 ASN : amide:sc= -3.47! C(o=-5!,f=-6.6!) USER MOD Set 1.2: A 64 HIS : no HE2:sc= -1.53 K(o=-5,f=-8.2!) USER MOD Single : A 1 VAL N :NH3+ 172:sc= -0.418 (180deg=-0.692) USER MOD Single : A 5 TYR OH : rot -123:sc= 0.683 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= -0.717 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.204 X(o=-0.2,f=-0.2) USER MOD Single : A 27 THR OG1 : rot -143:sc= 0.722 USER MOD Single : A 28 LYS NZ :NH3+ 144:sc= -2.83! (180deg=-4.79!) USER MOD Single : A 29 ASN : amide:sc= 0.913 K(o=0.91,f=-0.1) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 29:sc= 0.169 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -1.06 K(o=-1.1,f=-4.2!) USER MOD Single : A 41 LYS NZ :NH3+ 165:sc=-0.00702 (180deg=-0.185) USER MOD Single : A 42 TYR OH : rot 180:sc= -0.514 USER MOD Single : A 44 ASN : amide:sc= -2.17! C(o=-2.2!,f=-5.2!) USER MOD Single : A 49 TYR OH : rot 6:sc= -0.0831 USER MOD Single : A 54 ASN : amide:sc= -0.615 K(o=-0.61,f=-2.3!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -1.285 -12.802 -6.134 1.00 0.00 N ATOM 2 CA VAL A 1 -0.584 -11.683 -5.448 1.00 0.00 C ATOM 3 C VAL A 1 -0.694 -10.437 -6.368 1.00 0.00 C ATOM 4 O VAL A 1 -0.954 -10.642 -7.536 1.00 0.00 O ATOM 5 CB VAL A 1 0.924 -12.034 -5.236 1.00 0.00 C ATOM 6 CG1 VAL A 1 1.158 -13.003 -4.103 1.00 0.00 C ATOM 7 CG2 VAL A 1 1.562 -12.609 -6.481 1.00 0.00 C ATOM 0 H1 VAL A 1 -1.118 -13.687 -5.614 1.00 0.00 H new ATOM 0 H2 VAL A 1 -2.306 -12.606 -6.164 1.00 0.00 H new ATOM 0 H3 VAL A 1 -0.922 -12.896 -7.104 1.00 0.00 H new ATOM 0 HA VAL A 1 -1.034 -11.498 -4.472 1.00 0.00 H new ATOM 0 HB VAL A 1 1.388 -11.080 -4.987 1.00 0.00 H new ATOM 0 HG11 VAL A 1 2.225 -13.204 -4.010 1.00 0.00 H new ATOM 0 HG12 VAL A 1 0.788 -12.572 -3.173 1.00 0.00 H new ATOM 0 HG13 VAL A 1 0.630 -13.935 -4.306 1.00 0.00 H new ATOM 0 HG21 VAL A 1 2.609 -12.836 -6.282 1.00 0.00 H new ATOM 0 HG22 VAL A 1 1.041 -13.522 -6.768 1.00 0.00 H new ATOM 0 HG23 VAL A 1 1.496 -11.884 -7.292 1.00 0.00 H new ATOM 19 N ARG A 2 -0.516 -9.221 -5.897 1.00 0.00 N ATOM 20 CA ARG A 2 -0.617 -8.014 -6.808 1.00 0.00 C ATOM 21 C ARG A 2 0.423 -6.945 -6.451 1.00 0.00 C ATOM 22 O ARG A 2 1.220 -7.133 -5.554 1.00 0.00 O ATOM 23 CB ARG A 2 -2.073 -7.395 -6.734 1.00 0.00 C ATOM 24 CG ARG A 2 -2.487 -7.010 -5.298 1.00 0.00 C ATOM 25 CD ARG A 2 -2.889 -8.290 -4.534 1.00 0.00 C ATOM 26 NE ARG A 2 -3.681 -8.002 -3.292 1.00 0.00 N ATOM 27 CZ ARG A 2 -4.857 -8.538 -3.151 1.00 0.00 C ATOM 28 NH1 ARG A 2 -5.046 -9.738 -3.590 1.00 0.00 N ATOM 29 NH2 ARG A 2 -5.800 -7.881 -2.580 1.00 0.00 N ATOM 0 H ARG A 2 -0.305 -9.006 -4.923 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.416 -8.351 -7.825 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.120 -6.511 -7.370 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.789 -8.113 -7.133 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.663 -6.510 -4.789 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.320 -6.307 -5.321 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.475 -8.932 -5.192 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.990 -8.845 -4.266 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.301 -7.393 -2.567 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.281 -10.244 -4.036 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.960 -10.179 -3.491 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.628 -6.936 -2.236 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.722 -8.303 -2.470 1.00 0.00 H new ATOM 43 N ASP A 3 0.379 -5.871 -7.187 1.00 0.00 N ATOM 44 CA ASP A 3 1.288 -4.706 -6.997 1.00 0.00 C ATOM 45 C ASP A 3 0.162 -3.697 -6.788 1.00 0.00 C ATOM 46 O ASP A 3 -0.665 -3.520 -7.673 1.00 0.00 O ATOM 47 CB ASP A 3 2.097 -4.367 -8.282 1.00 0.00 C ATOM 48 CG ASP A 3 3.571 -4.325 -7.875 1.00 0.00 C ATOM 49 OD1 ASP A 3 4.030 -5.431 -7.633 1.00 0.00 O ATOM 50 OD2 ASP A 3 4.113 -3.229 -7.824 1.00 0.00 O ATOM 0 H ASP A 3 -0.285 -5.749 -7.952 1.00 0.00 H new ATOM 0 HA ASP A 3 2.061 -4.797 -6.234 1.00 0.00 H new ATOM 0 HB2 ASP A 3 1.930 -5.118 -9.054 1.00 0.00 H new ATOM 0 HB3 ASP A 3 1.782 -3.409 -8.696 1.00 0.00 H new ATOM 55 N ALA A 4 0.153 -3.092 -5.639 1.00 0.00 N ATOM 56 CA ALA A 4 -0.901 -2.091 -5.317 1.00 0.00 C ATOM 57 C ALA A 4 -0.575 -1.390 -4.004 1.00 0.00 C ATOM 58 O ALA A 4 0.392 -1.688 -3.320 1.00 0.00 O ATOM 59 CB ALA A 4 -2.227 -2.796 -5.181 1.00 0.00 C ATOM 0 H ALA A 4 0.837 -3.248 -4.899 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.947 -1.352 -6.117 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.003 -2.068 -4.945 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.471 -3.296 -6.118 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -2.166 -3.534 -4.381 1.00 0.00 H new ATOM 65 N TYR A 5 -1.443 -0.452 -3.722 1.00 0.00 N ATOM 66 CA TYR A 5 -1.378 0.385 -2.502 1.00 0.00 C ATOM 67 C TYR A 5 -2.155 -0.480 -1.516 1.00 0.00 C ATOM 68 O TYR A 5 -3.336 -0.732 -1.700 1.00 0.00 O ATOM 69 CB TYR A 5 -2.145 1.680 -2.674 1.00 0.00 C ATOM 70 CG TYR A 5 -1.397 2.825 -3.350 1.00 0.00 C ATOM 71 CD1 TYR A 5 -0.120 3.149 -2.966 1.00 0.00 C ATOM 72 CD2 TYR A 5 -2.010 3.568 -4.326 1.00 0.00 C ATOM 73 CE1 TYR A 5 0.533 4.209 -3.548 1.00 0.00 C ATOM 74 CE2 TYR A 5 -1.354 4.625 -4.907 1.00 0.00 C ATOM 75 CZ TYR A 5 -0.077 4.959 -4.525 1.00 0.00 C ATOM 76 OH TYR A 5 0.539 6.036 -5.125 1.00 0.00 O ATOM 0 H TYR A 5 -2.233 -0.228 -4.327 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.359 0.652 -2.223 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.045 1.470 -3.253 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.471 2.018 -1.690 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.375 2.568 -2.202 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.014 3.321 -4.639 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.537 4.455 -3.234 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.848 5.202 -5.675 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.013 6.837 -5.005 1.00 0.00 H new ATOM 86 N ILE A 6 -1.469 -0.883 -0.496 1.00 0.00 N ATOM 87 CA ILE A 6 -2.104 -1.741 0.547 1.00 0.00 C ATOM 88 C ILE A 6 -3.179 -0.960 1.303 1.00 0.00 C ATOM 89 O ILE A 6 -3.017 0.218 1.559 1.00 0.00 O ATOM 90 CB ILE A 6 -0.985 -2.220 1.477 1.00 0.00 C ATOM 91 CG1 ILE A 6 -1.567 -2.940 2.712 1.00 0.00 C ATOM 92 CG2 ILE A 6 -0.065 -1.107 1.922 1.00 0.00 C ATOM 93 CD1 ILE A 6 -0.905 -4.284 2.849 1.00 0.00 C ATOM 0 H ILE A 6 -0.488 -0.658 -0.331 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.606 -2.599 0.100 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.387 -2.919 0.892 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.400 -2.344 3.609 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.645 -3.060 2.605 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.705 -1.512 2.578 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.404 -0.652 1.050 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.640 -0.353 2.460 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.309 -4.802 3.719 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.095 -4.876 1.954 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.169 -4.149 2.974 1.00 0.00 H new ATOM 105 N ALA A 7 -4.227 -1.664 1.650 1.00 0.00 N ATOM 106 CA ALA A 7 -5.367 -1.013 2.396 1.00 0.00 C ATOM 107 C ALA A 7 -5.009 -0.658 3.850 1.00 0.00 C ATOM 108 O ALA A 7 -3.905 -0.910 4.279 1.00 0.00 O ATOM 109 CB ALA A 7 -6.548 -1.952 2.408 1.00 0.00 C ATOM 0 H ALA A 7 -4.350 -2.657 1.454 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.599 -0.083 1.877 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.376 -1.489 2.945 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.854 -2.165 1.384 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.269 -2.882 2.904 1.00 0.00 H new ATOM 115 N LYS A 8 -5.936 -0.072 4.563 1.00 0.00 N ATOM 116 CA LYS A 8 -5.690 0.306 5.979 1.00 0.00 C ATOM 117 C LYS A 8 -6.848 -0.227 6.844 1.00 0.00 C ATOM 118 O LYS A 8 -6.688 -1.084 7.689 1.00 0.00 O ATOM 119 CB LYS A 8 -5.617 1.822 6.063 1.00 0.00 C ATOM 120 CG LYS A 8 -4.493 2.290 7.019 1.00 0.00 C ATOM 121 CD LYS A 8 -4.742 3.755 7.457 1.00 0.00 C ATOM 122 CE LYS A 8 -5.214 3.777 8.937 1.00 0.00 C ATOM 123 NZ LYS A 8 -5.835 5.104 9.295 1.00 0.00 N ATOM 0 H LYS A 8 -6.866 0.162 4.215 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.755 -0.121 6.341 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.443 2.233 5.069 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.574 2.214 6.408 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.456 1.642 7.895 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.526 2.210 6.522 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.829 4.340 7.346 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.495 4.215 6.817 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.937 2.978 9.102 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.367 3.581 9.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.140 5.088 10.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.136 5.862 9.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.658 5.279 8.683 1.00 0.00 H new ATOM 137 N ASN A 9 -8.000 0.334 6.586 1.00 0.00 N ATOM 138 CA ASN A 9 -9.240 -0.053 7.331 1.00 0.00 C ATOM 139 C ASN A 9 -10.517 -0.128 6.437 1.00 0.00 C ATOM 140 O ASN A 9 -11.122 -1.174 6.313 1.00 0.00 O ATOM 141 CB ASN A 9 -9.386 0.994 8.491 1.00 0.00 C ATOM 142 CG ASN A 9 -9.823 0.340 9.806 1.00 0.00 C ATOM 143 OD1 ASN A 9 -10.921 -0.158 9.918 1.00 0.00 O ATOM 144 ND2 ASN A 9 -9.016 0.311 10.834 1.00 0.00 N ATOM 0 H ASN A 9 -8.139 1.056 5.879 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.144 -1.069 7.714 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -8.435 1.505 8.639 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -10.114 1.753 8.204 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.316 -0.125 11.706 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.086 0.724 10.764 1.00 0.00 H new ATOM 151 N TYR A 10 -10.888 0.973 5.816 1.00 0.00 N ATOM 152 CA TYR A 10 -12.111 1.017 4.946 1.00 0.00 C ATOM 153 C TYR A 10 -11.877 1.547 3.519 1.00 0.00 C ATOM 154 O TYR A 10 -12.330 2.582 3.059 1.00 0.00 O ATOM 155 CB TYR A 10 -13.168 1.860 5.720 1.00 0.00 C ATOM 156 CG TYR A 10 -14.132 0.922 6.506 1.00 0.00 C ATOM 157 CD1 TYR A 10 -15.286 0.450 5.907 1.00 0.00 C ATOM 158 CD2 TYR A 10 -13.858 0.524 7.798 1.00 0.00 C ATOM 159 CE1 TYR A 10 -16.146 -0.399 6.580 1.00 0.00 C ATOM 160 CE2 TYR A 10 -14.720 -0.327 8.468 1.00 0.00 C ATOM 161 CZ TYR A 10 -15.869 -0.796 7.867 1.00 0.00 C ATOM 162 OH TYR A 10 -16.726 -1.655 8.532 1.00 0.00 O ATOM 0 H TYR A 10 -10.384 1.858 5.878 1.00 0.00 H new ATOM 0 HA TYR A 10 -12.454 -0.002 4.768 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.668 2.540 6.410 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -13.736 2.475 5.022 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -15.520 0.750 4.896 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.965 0.879 8.290 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -17.042 -0.753 6.091 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.489 -0.629 9.479 1.00 0.00 H new ATOM 0 HH TYR A 10 -16.378 -1.833 9.431 1.00 0.00 H new ATOM 172 N ASN A 11 -11.115 0.735 2.838 1.00 0.00 N ATOM 173 CA ASN A 11 -10.742 1.019 1.399 1.00 0.00 C ATOM 174 C ASN A 11 -9.815 2.245 1.326 1.00 0.00 C ATOM 175 O ASN A 11 -9.777 3.006 0.372 1.00 0.00 O ATOM 176 CB ASN A 11 -12.061 1.252 0.643 1.00 0.00 C ATOM 177 CG ASN A 11 -12.233 0.512 -0.651 1.00 0.00 C ATOM 178 OD1 ASN A 11 -13.336 0.441 -1.145 1.00 0.00 O ATOM 179 ND2 ASN A 11 -11.227 -0.039 -1.237 1.00 0.00 N ATOM 0 H ASN A 11 -10.724 -0.129 3.213 1.00 0.00 H new ATOM 0 HA ASN A 11 -10.195 0.190 0.950 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -12.885 0.980 1.303 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -12.154 2.319 0.440 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -11.359 -0.536 -2.118 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.298 0.021 -0.820 1.00 0.00 H new ATOM 186 N CYS A 12 -9.084 2.337 2.401 1.00 0.00 N ATOM 187 CA CYS A 12 -8.083 3.407 2.655 1.00 0.00 C ATOM 188 C CYS A 12 -6.723 2.738 2.758 1.00 0.00 C ATOM 189 O CYS A 12 -6.693 1.529 2.846 1.00 0.00 O ATOM 190 CB CYS A 12 -8.504 4.075 3.937 1.00 0.00 C ATOM 191 SG CYS A 12 -10.152 4.802 3.830 1.00 0.00 S ATOM 0 H CYS A 12 -9.149 1.664 3.164 1.00 0.00 H new ATOM 0 HA CYS A 12 -8.023 4.159 1.869 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.484 3.345 4.746 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.783 4.852 4.191 1.00 0.00 H new ATOM 196 N VAL A 13 -5.662 3.513 2.753 1.00 0.00 N ATOM 197 CA VAL A 13 -4.257 2.975 2.838 1.00 0.00 C ATOM 198 C VAL A 13 -3.413 3.628 3.941 1.00 0.00 C ATOM 199 O VAL A 13 -3.943 4.291 4.812 1.00 0.00 O ATOM 200 CB VAL A 13 -3.600 3.195 1.450 1.00 0.00 C ATOM 201 CG1 VAL A 13 -4.422 2.508 0.395 1.00 0.00 C ATOM 202 CG2 VAL A 13 -3.618 4.664 1.095 1.00 0.00 C ATOM 0 H VAL A 13 -5.711 4.530 2.692 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.304 1.919 3.104 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.582 2.808 1.493 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.962 2.661 -0.581 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.471 1.440 0.610 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.430 2.924 0.391 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.155 4.808 0.119 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.648 5.018 1.063 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.064 5.227 1.846 1.00 0.00 H new ATOM 212 N TYR A 14 -2.125 3.411 3.839 1.00 0.00 N ATOM 213 CA TYR A 14 -1.134 3.952 4.790 1.00 0.00 C ATOM 214 C TYR A 14 -0.484 5.164 4.116 1.00 0.00 C ATOM 215 O TYR A 14 -0.657 5.378 2.931 1.00 0.00 O ATOM 216 CB TYR A 14 -0.077 2.915 5.050 1.00 0.00 C ATOM 217 CG TYR A 14 -0.646 1.773 5.916 1.00 0.00 C ATOM 218 CD1 TYR A 14 -1.280 0.685 5.353 1.00 0.00 C ATOM 219 CD2 TYR A 14 -0.542 1.845 7.289 1.00 0.00 C ATOM 220 CE1 TYR A 14 -1.798 -0.307 6.156 1.00 0.00 C ATOM 221 CE2 TYR A 14 -1.063 0.850 8.090 1.00 0.00 C ATOM 222 CZ TYR A 14 -1.697 -0.233 7.523 1.00 0.00 C ATOM 223 OH TYR A 14 -2.243 -1.235 8.300 1.00 0.00 O ATOM 0 H TYR A 14 -1.712 2.851 3.093 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.606 4.226 5.733 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.289 2.515 4.105 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.774 3.373 5.554 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.371 0.611 4.279 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.047 2.691 7.743 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.291 -1.155 5.704 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.973 0.921 9.164 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.087 -1.037 9.247 1.00 0.00 H new ATOM 233 N GLU A 15 0.244 5.913 4.892 1.00 0.00 N ATOM 234 CA GLU A 15 0.930 7.109 4.350 1.00 0.00 C ATOM 235 C GLU A 15 2.382 6.853 4.742 1.00 0.00 C ATOM 236 O GLU A 15 2.878 7.248 5.778 1.00 0.00 O ATOM 237 CB GLU A 15 0.360 8.411 5.023 1.00 0.00 C ATOM 238 CG GLU A 15 0.822 9.701 4.271 1.00 0.00 C ATOM 239 CD GLU A 15 0.202 10.957 4.917 1.00 0.00 C ATOM 240 OE1 GLU A 15 -1.009 11.051 4.780 1.00 0.00 O ATOM 241 OE2 GLU A 15 0.955 11.729 5.497 1.00 0.00 O ATOM 0 H GLU A 15 0.393 5.744 5.887 1.00 0.00 H new ATOM 0 HA GLU A 15 0.801 7.259 3.278 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.729 8.367 5.035 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.689 8.458 6.061 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.909 9.772 4.294 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.529 9.642 3.223 1.00 0.00 H new ATOM 248 N CYS A 16 3.030 6.143 3.865 1.00 0.00 N ATOM 249 CA CYS A 16 4.458 5.822 4.106 1.00 0.00 C ATOM 250 C CYS A 16 5.155 6.977 3.419 1.00 0.00 C ATOM 251 O CYS A 16 4.636 7.545 2.471 1.00 0.00 O ATOM 252 CB CYS A 16 4.821 4.507 3.419 1.00 0.00 C ATOM 253 SG CYS A 16 4.224 4.378 1.717 1.00 0.00 S ATOM 0 H CYS A 16 2.636 5.774 2.999 1.00 0.00 H new ATOM 0 HA CYS A 16 4.719 5.705 5.158 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.905 4.394 3.423 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.413 3.680 4.000 1.00 0.00 H new ATOM 258 N PHE A 17 6.302 7.288 3.949 1.00 0.00 N ATOM 259 CA PHE A 17 7.128 8.387 3.399 1.00 0.00 C ATOM 260 C PHE A 17 8.462 7.827 2.933 1.00 0.00 C ATOM 261 O PHE A 17 9.128 8.429 2.116 1.00 0.00 O ATOM 262 CB PHE A 17 7.331 9.459 4.476 1.00 0.00 C ATOM 263 CG PHE A 17 6.154 10.459 4.430 1.00 0.00 C ATOM 264 CD1 PHE A 17 6.054 11.351 3.378 1.00 0.00 C ATOM 265 CD2 PHE A 17 5.185 10.481 5.414 1.00 0.00 C ATOM 266 CE1 PHE A 17 5.009 12.247 3.311 1.00 0.00 C ATOM 267 CE2 PHE A 17 4.140 11.380 5.345 1.00 0.00 C ATOM 268 CZ PHE A 17 4.049 12.262 4.295 1.00 0.00 C ATOM 0 H PHE A 17 6.707 6.815 4.757 1.00 0.00 H new ATOM 0 HA PHE A 17 6.626 8.844 2.546 1.00 0.00 H new ATOM 0 HB2 PHE A 17 7.391 8.995 5.460 1.00 0.00 H new ATOM 0 HB3 PHE A 17 8.274 9.981 4.312 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.803 11.345 2.600 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.245 9.791 6.242 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.944 12.939 2.484 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.389 11.390 6.121 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.229 12.962 4.243 1.00 0.00 H new ATOM 278 N ARG A 18 8.841 6.688 3.458 1.00 0.00 N ATOM 279 CA ARG A 18 10.138 6.083 3.046 1.00 0.00 C ATOM 280 C ARG A 18 9.992 4.674 2.515 1.00 0.00 C ATOM 281 O ARG A 18 9.379 3.809 3.114 1.00 0.00 O ATOM 282 CB ARG A 18 11.145 6.037 4.244 1.00 0.00 C ATOM 283 CG ARG A 18 11.487 7.460 4.785 1.00 0.00 C ATOM 284 CD ARG A 18 12.047 8.323 3.632 1.00 0.00 C ATOM 285 NE ARG A 18 12.381 9.704 4.122 1.00 0.00 N ATOM 286 CZ ARG A 18 13.360 10.399 3.608 1.00 0.00 C ATOM 287 NH1 ARG A 18 13.814 10.045 2.438 1.00 0.00 N ATOM 288 NH2 ARG A 18 13.825 11.410 4.290 1.00 0.00 N ATOM 0 H ARG A 18 8.311 6.157 4.149 1.00 0.00 H new ATOM 0 HA ARG A 18 10.513 6.724 2.248 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.721 5.437 5.049 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.062 5.541 3.926 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.595 7.926 5.204 1.00 0.00 H new ATOM 0 HG3 ARG A 18 12.218 7.390 5.590 1.00 0.00 H new ATOM 0 HD2 ARG A 18 12.939 7.852 3.218 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.315 8.384 2.827 1.00 0.00 H new ATOM 0 HE ARG A 18 11.828 10.110 4.877 1.00 0.00 H new ATOM 0 HH11 ARG A 18 13.405 9.247 1.953 1.00 0.00 H new ATOM 0 HH12 ARG A 18 14.578 10.567 2.008 1.00 0.00 H new ATOM 0 HH21 ARG A 18 13.424 11.639 5.199 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.589 11.971 3.914 1.00 0.00 H new ATOM 302 N ASP A 19 10.592 4.495 1.376 1.00 0.00 N ATOM 303 CA ASP A 19 10.573 3.178 0.694 1.00 0.00 C ATOM 304 C ASP A 19 10.832 2.089 1.723 1.00 0.00 C ATOM 305 O ASP A 19 10.178 1.072 1.839 1.00 0.00 O ATOM 306 CB ASP A 19 11.644 3.198 -0.367 1.00 0.00 C ATOM 307 CG ASP A 19 11.165 2.352 -1.545 1.00 0.00 C ATOM 308 OD1 ASP A 19 10.018 2.555 -1.899 1.00 0.00 O ATOM 309 OD2 ASP A 19 11.962 1.566 -2.021 1.00 0.00 O ATOM 0 H ASP A 19 11.106 5.223 0.879 1.00 0.00 H new ATOM 0 HA ASP A 19 9.609 2.978 0.227 1.00 0.00 H new ATOM 0 HB2 ASP A 19 11.841 4.221 -0.689 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.579 2.803 0.029 1.00 0.00 H new ATOM 314 N SER A 20 11.853 2.388 2.471 1.00 0.00 N ATOM 315 CA SER A 20 12.326 1.498 3.564 1.00 0.00 C ATOM 316 C SER A 20 11.177 0.986 4.419 1.00 0.00 C ATOM 317 O SER A 20 11.015 -0.204 4.609 1.00 0.00 O ATOM 318 CB SER A 20 13.330 2.291 4.448 1.00 0.00 C ATOM 319 OG SER A 20 12.619 3.475 4.836 1.00 0.00 O ATOM 0 H SER A 20 12.398 3.243 2.366 1.00 0.00 H new ATOM 0 HA SER A 20 12.808 0.628 3.118 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.636 1.710 5.318 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.236 2.537 3.894 1.00 0.00 H new ATOM 0 HG SER A 20 13.194 4.031 5.403 1.00 0.00 H new ATOM 325 N TYR A 21 10.426 1.936 4.906 1.00 0.00 N ATOM 326 CA TYR A 21 9.258 1.611 5.771 1.00 0.00 C ATOM 327 C TYR A 21 8.432 0.556 5.066 1.00 0.00 C ATOM 328 O TYR A 21 8.061 -0.452 5.640 1.00 0.00 O ATOM 329 CB TYR A 21 8.416 2.903 6.020 1.00 0.00 C ATOM 330 CG TYR A 21 7.553 2.672 7.279 1.00 0.00 C ATOM 331 CD1 TYR A 21 8.184 2.418 8.482 1.00 0.00 C ATOM 332 CD2 TYR A 21 6.171 2.689 7.243 1.00 0.00 C ATOM 333 CE1 TYR A 21 7.459 2.180 9.621 1.00 0.00 C ATOM 334 CE2 TYR A 21 5.448 2.449 8.390 1.00 0.00 C ATOM 335 CZ TYR A 21 6.090 2.193 9.579 1.00 0.00 C ATOM 336 OH TYR A 21 5.367 1.928 10.719 1.00 0.00 O ATOM 0 H TYR A 21 10.574 2.931 4.740 1.00 0.00 H new ATOM 0 HA TYR A 21 9.586 1.231 6.739 1.00 0.00 H new ATOM 0 HB2 TYR A 21 9.070 3.764 6.159 1.00 0.00 H new ATOM 0 HB3 TYR A 21 7.784 3.118 5.158 1.00 0.00 H new ATOM 0 HD1 TYR A 21 9.263 2.407 8.525 1.00 0.00 H new ATOM 0 HD2 TYR A 21 5.658 2.891 6.314 1.00 0.00 H new ATOM 0 HE1 TYR A 21 7.968 1.982 10.553 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.369 2.462 8.356 1.00 0.00 H new ATOM 0 HH TYR A 21 4.409 1.978 10.518 1.00 0.00 H new ATOM 346 N CYS A 22 8.181 0.815 3.816 1.00 0.00 N ATOM 347 CA CYS A 22 7.368 -0.176 3.066 1.00 0.00 C ATOM 348 C CYS A 22 7.990 -1.551 3.031 1.00 0.00 C ATOM 349 O CYS A 22 7.324 -2.514 3.357 1.00 0.00 O ATOM 350 CB CYS A 22 7.156 0.198 1.630 1.00 0.00 C ATOM 351 SG CYS A 22 5.487 -0.356 1.267 1.00 0.00 S ATOM 0 H CYS A 22 8.490 1.637 3.297 1.00 0.00 H new ATOM 0 HA CYS A 22 6.426 -0.183 3.614 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.260 1.273 1.480 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.886 -0.286 0.981 1.00 0.00 H new ATOM 356 N ASN A 23 9.230 -1.571 2.622 1.00 0.00 N ATOM 357 CA ASN A 23 10.029 -2.836 2.522 1.00 0.00 C ATOM 358 C ASN A 23 9.844 -3.702 3.777 1.00 0.00 C ATOM 359 O ASN A 23 10.159 -4.876 3.758 1.00 0.00 O ATOM 360 CB ASN A 23 11.526 -2.519 2.372 1.00 0.00 C ATOM 361 CG ASN A 23 12.296 -3.823 2.195 1.00 0.00 C ATOM 362 OD1 ASN A 23 12.221 -4.523 1.206 1.00 0.00 O ATOM 363 ND2 ASN A 23 13.063 -4.193 3.160 1.00 0.00 N ATOM 0 H ASN A 23 9.743 -0.735 2.343 1.00 0.00 H new ATOM 0 HA ASN A 23 9.672 -3.377 1.646 1.00 0.00 H new ATOM 0 HB2 ASN A 23 11.688 -1.867 1.514 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.887 -1.985 3.251 1.00 0.00 H new ATOM 0 HD21 ASN A 23 13.594 -5.061 3.085 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.140 -3.619 3.999 1.00 0.00 H new ATOM 370 N ASP A 24 9.370 -3.094 4.834 1.00 0.00 N ATOM 371 CA ASP A 24 9.133 -3.817 6.108 1.00 0.00 C ATOM 372 C ASP A 24 7.614 -4.024 6.221 1.00 0.00 C ATOM 373 O ASP A 24 7.093 -5.107 6.395 1.00 0.00 O ATOM 374 CB ASP A 24 9.650 -2.949 7.221 1.00 0.00 C ATOM 375 CG ASP A 24 10.124 -3.799 8.392 1.00 0.00 C ATOM 376 OD1 ASP A 24 11.028 -4.586 8.159 1.00 0.00 O ATOM 377 OD2 ASP A 24 9.553 -3.600 9.451 1.00 0.00 O ATOM 0 H ASP A 24 9.133 -2.102 4.862 1.00 0.00 H new ATOM 0 HA ASP A 24 9.636 -4.783 6.154 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.472 -2.333 6.856 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.865 -2.269 7.553 1.00 0.00 H new ATOM 382 N LEU A 25 6.917 -2.932 6.122 1.00 0.00 N ATOM 383 CA LEU A 25 5.421 -2.935 6.205 1.00 0.00 C ATOM 384 C LEU A 25 4.708 -4.007 5.396 1.00 0.00 C ATOM 385 O LEU A 25 3.857 -4.726 5.903 1.00 0.00 O ATOM 386 CB LEU A 25 4.907 -1.546 5.743 1.00 0.00 C ATOM 387 CG LEU A 25 3.328 -1.496 5.645 1.00 0.00 C ATOM 388 CD1 LEU A 25 2.758 -1.430 7.037 1.00 0.00 C ATOM 389 CD2 LEU A 25 2.833 -0.300 4.871 1.00 0.00 C ATOM 0 H LEU A 25 7.327 -2.008 5.983 1.00 0.00 H new ATOM 0 HA LEU A 25 5.188 -3.161 7.246 1.00 0.00 H new ATOM 0 HB2 LEU A 25 5.250 -0.783 6.441 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.338 -1.306 4.771 1.00 0.00 H new ATOM 0 HG LEU A 25 3.004 -2.393 5.118 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.670 -1.395 6.983 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.065 -2.312 7.598 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.125 -0.535 7.539 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.744 -0.315 4.835 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.167 0.614 5.361 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.230 -0.333 3.856 1.00 0.00 H new ATOM 401 N CYS A 26 5.095 -4.051 4.158 1.00 0.00 N ATOM 402 CA CYS A 26 4.506 -5.025 3.182 1.00 0.00 C ATOM 403 C CYS A 26 4.938 -6.440 3.463 1.00 0.00 C ATOM 404 O CYS A 26 4.136 -7.333 3.692 1.00 0.00 O ATOM 405 CB CYS A 26 4.946 -4.617 1.791 1.00 0.00 C ATOM 406 SG CYS A 26 4.280 -3.065 1.157 1.00 0.00 S ATOM 0 H CYS A 26 5.812 -3.442 3.764 1.00 0.00 H new ATOM 0 HA CYS A 26 3.420 -5.002 3.272 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.034 -4.549 1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.672 -5.414 1.099 1.00 0.00 H new ATOM 411 N THR A 27 6.223 -6.601 3.430 1.00 0.00 N ATOM 412 CA THR A 27 6.845 -7.910 3.680 1.00 0.00 C ATOM 413 C THR A 27 6.196 -8.441 4.969 1.00 0.00 C ATOM 414 O THR A 27 5.848 -9.601 5.040 1.00 0.00 O ATOM 415 CB THR A 27 8.348 -7.609 3.737 1.00 0.00 C ATOM 416 OG1 THR A 27 8.411 -6.552 4.685 1.00 0.00 O ATOM 417 CG2 THR A 27 8.809 -7.004 2.427 1.00 0.00 C ATOM 0 H THR A 27 6.886 -5.851 3.233 1.00 0.00 H new ATOM 0 HA THR A 27 6.703 -8.693 2.935 1.00 0.00 H new ATOM 0 HB THR A 27 8.940 -8.497 3.957 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.096 -5.907 4.411 1.00 0.00 H new ATOM 0 HG21 THR A 27 9.877 -6.794 2.479 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.616 -7.705 1.615 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.266 -6.077 2.243 1.00 0.00 H new ATOM 425 N LYS A 28 6.043 -7.587 5.950 1.00 0.00 N ATOM 426 CA LYS A 28 5.408 -8.000 7.238 1.00 0.00 C ATOM 427 C LYS A 28 4.060 -8.719 7.024 1.00 0.00 C ATOM 428 O LYS A 28 3.705 -9.632 7.747 1.00 0.00 O ATOM 429 CB LYS A 28 5.213 -6.746 8.099 1.00 0.00 C ATOM 430 CG LYS A 28 4.664 -7.120 9.516 1.00 0.00 C ATOM 431 CD LYS A 28 3.107 -7.008 9.675 1.00 0.00 C ATOM 432 CE LYS A 28 2.634 -5.517 9.615 1.00 0.00 C ATOM 433 NZ LYS A 28 2.655 -4.960 8.215 1.00 0.00 N ATOM 0 H LYS A 28 6.335 -6.610 5.912 1.00 0.00 H new ATOM 0 HA LYS A 28 6.063 -8.714 7.737 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.161 -6.218 8.200 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.520 -6.065 7.605 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.965 -8.142 9.748 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.137 -6.473 10.255 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.617 -7.579 8.886 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.804 -7.450 10.624 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.623 -5.444 10.016 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.276 -4.910 10.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.852 -4.311 8.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.545 -4.445 8.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.582 -5.739 7.530 1.00 0.00 H new ATOM 447 N ASN A 29 3.348 -8.272 6.026 1.00 0.00 N ATOM 448 CA ASN A 29 2.013 -8.887 5.722 1.00 0.00 C ATOM 449 C ASN A 29 2.178 -10.166 4.878 1.00 0.00 C ATOM 450 O ASN A 29 1.313 -11.023 4.881 1.00 0.00 O ATOM 451 CB ASN A 29 1.149 -7.861 4.953 1.00 0.00 C ATOM 452 CG ASN A 29 -0.322 -8.165 5.213 1.00 0.00 C ATOM 453 OD1 ASN A 29 -1.077 -7.266 5.497 1.00 0.00 O ATOM 454 ND2 ASN A 29 -0.806 -9.368 5.145 1.00 0.00 N ATOM 0 H ASN A 29 3.627 -7.511 5.407 1.00 0.00 H new ATOM 0 HA ASN A 29 1.526 -9.158 6.659 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.388 -6.848 5.277 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.362 -7.913 3.885 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.796 -9.531 5.329 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.196 -10.150 4.908 1.00 0.00 H new ATOM 461 N GLY A 30 3.276 -10.257 4.183 1.00 0.00 N ATOM 462 CA GLY A 30 3.539 -11.459 3.327 1.00 0.00 C ATOM 463 C GLY A 30 3.627 -11.030 1.870 1.00 0.00 C ATOM 464 O GLY A 30 3.118 -11.675 0.971 1.00 0.00 O ATOM 0 H GLY A 30 4.010 -9.549 4.167 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.468 -11.941 3.633 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.742 -12.192 3.455 1.00 0.00 H new ATOM 468 N ALA A 31 4.297 -9.933 1.679 1.00 0.00 N ATOM 469 CA ALA A 31 4.473 -9.377 0.307 1.00 0.00 C ATOM 470 C ALA A 31 5.844 -9.872 -0.109 1.00 0.00 C ATOM 471 O ALA A 31 6.662 -10.146 0.752 1.00 0.00 O ATOM 472 CB ALA A 31 4.522 -7.872 0.338 1.00 0.00 C ATOM 0 H ALA A 31 4.737 -9.389 2.422 1.00 0.00 H new ATOM 0 HA ALA A 31 3.660 -9.675 -0.355 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.651 -7.491 -0.675 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.592 -7.486 0.755 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.359 -7.548 0.957 1.00 0.00 H new ATOM 478 N SER A 32 6.072 -9.960 -1.392 1.00 0.00 N ATOM 479 CA SER A 32 7.421 -10.445 -1.798 1.00 0.00 C ATOM 480 C SER A 32 8.330 -9.230 -1.530 1.00 0.00 C ATOM 481 O SER A 32 9.394 -9.408 -0.973 1.00 0.00 O ATOM 482 CB SER A 32 7.406 -10.850 -3.282 1.00 0.00 C ATOM 483 OG SER A 32 8.494 -11.760 -3.394 1.00 0.00 O ATOM 0 H SER A 32 5.420 -9.730 -2.142 1.00 0.00 H new ATOM 0 HA SER A 32 7.759 -11.330 -1.259 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.462 -11.319 -3.560 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.537 -9.987 -3.934 1.00 0.00 H new ATOM 0 HG SER A 32 8.562 -12.077 -4.319 1.00 0.00 H new ATOM 489 N SER A 33 7.920 -8.046 -1.908 1.00 0.00 N ATOM 490 CA SER A 33 8.790 -6.838 -1.649 1.00 0.00 C ATOM 491 C SER A 33 7.923 -5.615 -1.319 1.00 0.00 C ATOM 492 O SER A 33 6.768 -5.606 -1.706 1.00 0.00 O ATOM 493 CB SER A 33 9.652 -6.548 -2.903 1.00 0.00 C ATOM 494 OG SER A 33 10.853 -7.279 -2.677 1.00 0.00 O ATOM 0 H SER A 33 7.035 -7.855 -2.379 1.00 0.00 H new ATOM 0 HA SER A 33 9.439 -7.043 -0.798 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.152 -6.875 -3.815 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.849 -5.482 -3.013 1.00 0.00 H new ATOM 0 HG SER A 33 10.659 -8.062 -2.121 1.00 0.00 H new ATOM 500 N GLY A 34 8.440 -4.620 -0.637 1.00 0.00 N ATOM 501 CA GLY A 34 7.571 -3.436 -0.335 1.00 0.00 C ATOM 502 C GLY A 34 8.252 -2.155 -0.791 1.00 0.00 C ATOM 503 O GLY A 34 9.442 -2.031 -0.583 1.00 0.00 O ATOM 0 H GLY A 34 9.396 -4.574 -0.285 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.609 -3.544 -0.837 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.368 -3.388 0.735 1.00 0.00 H new ATOM 507 N TYR A 35 7.508 -1.268 -1.392 1.00 0.00 N ATOM 508 CA TYR A 35 8.042 0.042 -1.882 1.00 0.00 C ATOM 509 C TYR A 35 6.968 1.044 -1.445 1.00 0.00 C ATOM 510 O TYR A 35 5.866 0.613 -1.192 1.00 0.00 O ATOM 511 CB TYR A 35 8.154 -0.085 -3.390 1.00 0.00 C ATOM 512 CG TYR A 35 8.616 1.199 -4.080 1.00 0.00 C ATOM 513 CD1 TYR A 35 7.701 2.195 -4.330 1.00 0.00 C ATOM 514 CD2 TYR A 35 9.938 1.389 -4.433 1.00 0.00 C ATOM 515 CE1 TYR A 35 8.094 3.367 -4.919 1.00 0.00 C ATOM 516 CE2 TYR A 35 10.328 2.566 -5.024 1.00 0.00 C ATOM 517 CZ TYR A 35 9.404 3.554 -5.264 1.00 0.00 C ATOM 518 OH TYR A 35 9.802 4.746 -5.823 1.00 0.00 O ATOM 0 H TYR A 35 6.513 -1.401 -1.572 1.00 0.00 H new ATOM 0 HA TYR A 35 9.018 0.345 -1.504 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.853 -0.887 -3.628 1.00 0.00 H new ATOM 0 HB3 TYR A 35 7.185 -0.376 -3.795 1.00 0.00 H new ATOM 0 HD1 TYR A 35 6.665 2.052 -4.060 1.00 0.00 H new ATOM 0 HD2 TYR A 35 10.665 0.612 -4.244 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.369 4.144 -5.111 1.00 0.00 H new ATOM 0 HE2 TYR A 35 11.361 2.715 -5.300 1.00 0.00 H new ATOM 0 HH TYR A 35 10.764 4.716 -6.008 1.00 0.00 H new ATOM 528 N CYS A 36 7.244 2.312 -1.374 1.00 0.00 N ATOM 529 CA CYS A 36 6.179 3.271 -0.938 1.00 0.00 C ATOM 530 C CYS A 36 5.858 4.082 -2.187 1.00 0.00 C ATOM 531 O CYS A 36 6.794 4.574 -2.787 1.00 0.00 O ATOM 532 CB CYS A 36 6.733 4.173 0.138 1.00 0.00 C ATOM 533 SG CYS A 36 5.579 5.451 0.679 1.00 0.00 S ATOM 0 H CYS A 36 8.148 2.730 -1.595 1.00 0.00 H new ATOM 0 HA CYS A 36 5.298 2.773 -0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.018 3.566 0.997 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.641 4.649 -0.231 1.00 0.00 H new ATOM 538 N GLN A 37 4.618 4.240 -2.573 1.00 0.00 N ATOM 539 CA GLN A 37 4.349 5.030 -3.805 1.00 0.00 C ATOM 540 C GLN A 37 3.426 6.227 -3.484 1.00 0.00 C ATOM 541 O GLN A 37 2.687 6.259 -2.506 1.00 0.00 O ATOM 542 CB GLN A 37 3.787 3.974 -4.792 1.00 0.00 C ATOM 543 CG GLN A 37 3.752 4.339 -6.285 1.00 0.00 C ATOM 544 CD GLN A 37 5.157 4.707 -6.761 1.00 0.00 C ATOM 545 OE1 GLN A 37 5.649 5.757 -6.409 1.00 0.00 O ATOM 546 NE2 GLN A 37 5.849 3.924 -7.535 1.00 0.00 N ATOM 0 H GLN A 37 3.797 3.864 -2.098 1.00 0.00 H new ATOM 0 HA GLN A 37 5.217 5.517 -4.250 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.378 3.065 -4.683 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.770 3.732 -4.482 1.00 0.00 H new ATOM 0 HG2 GLN A 37 3.370 3.499 -6.865 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.072 5.175 -6.449 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.456 3.035 -7.844 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.785 4.199 -7.833 1.00 0.00 H new ATOM 555 N TRP A 38 3.476 7.196 -4.354 1.00 0.00 N ATOM 556 CA TRP A 38 2.647 8.411 -4.138 1.00 0.00 C ATOM 557 C TRP A 38 1.860 8.761 -5.393 1.00 0.00 C ATOM 558 O TRP A 38 2.366 8.681 -6.490 1.00 0.00 O ATOM 559 CB TRP A 38 3.624 9.599 -3.696 1.00 0.00 C ATOM 560 CG TRP A 38 5.115 9.182 -3.693 1.00 0.00 C ATOM 561 CD1 TRP A 38 5.806 8.726 -4.779 1.00 0.00 C ATOM 562 CD2 TRP A 38 5.966 9.189 -2.626 1.00 0.00 C ATOM 563 NE1 TRP A 38 7.009 8.484 -4.312 1.00 0.00 N ATOM 564 CE2 TRP A 38 7.211 8.728 -3.038 1.00 0.00 C ATOM 565 CE3 TRP A 38 5.788 9.553 -1.300 1.00 0.00 C ATOM 566 CZ2 TRP A 38 8.278 8.628 -2.140 1.00 0.00 C ATOM 567 CZ3 TRP A 38 6.847 9.457 -0.396 1.00 0.00 C ATOM 568 CH2 TRP A 38 8.095 8.995 -0.806 1.00 0.00 C ATOM 0 H TRP A 38 4.050 7.199 -5.197 1.00 0.00 H new ATOM 0 HA TRP A 38 1.911 8.236 -3.354 1.00 0.00 H new ATOM 0 HB2 TRP A 38 3.489 10.444 -4.371 1.00 0.00 H new ATOM 0 HB3 TRP A 38 3.345 9.940 -2.699 1.00 0.00 H new ATOM 0 HD1 TRP A 38 5.446 8.595 -5.789 1.00 0.00 H new ATOM 0 HE1 TRP A 38 7.752 8.123 -4.911 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.826 9.912 -0.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 9.239 8.269 -2.477 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.697 9.745 0.634 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.910 8.922 -0.101 1.00 0.00 H new ATOM 579 N ALA A 39 0.625 9.137 -5.171 1.00 0.00 N ATOM 580 CA ALA A 39 -0.332 9.532 -6.260 1.00 0.00 C ATOM 581 C ALA A 39 -0.520 8.559 -7.457 1.00 0.00 C ATOM 582 O ALA A 39 -0.094 8.843 -8.562 1.00 0.00 O ATOM 583 CB ALA A 39 0.116 10.889 -6.755 1.00 0.00 C ATOM 0 H ALA A 39 0.221 9.189 -4.236 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.323 9.522 -5.805 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.549 11.224 -7.551 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.087 11.604 -5.933 1.00 0.00 H new ATOM 0 HB3 ALA A 39 1.134 10.819 -7.138 1.00 0.00 H new ATOM 589 N GLY A 40 -1.169 7.438 -7.212 1.00 0.00 N ATOM 590 CA GLY A 40 -1.391 6.460 -8.327 1.00 0.00 C ATOM 591 C GLY A 40 -2.795 6.740 -8.871 1.00 0.00 C ATOM 592 O GLY A 40 -2.964 7.194 -9.984 1.00 0.00 O ATOM 0 H GLY A 40 -1.547 7.164 -6.305 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.640 6.583 -9.107 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.311 5.434 -7.966 1.00 0.00 H new ATOM 596 N LYS A 41 -3.784 6.455 -8.065 1.00 0.00 N ATOM 597 CA LYS A 41 -5.201 6.698 -8.495 1.00 0.00 C ATOM 598 C LYS A 41 -6.041 7.186 -7.298 1.00 0.00 C ATOM 599 O LYS A 41 -6.948 7.981 -7.439 1.00 0.00 O ATOM 600 CB LYS A 41 -5.749 5.385 -9.070 1.00 0.00 C ATOM 601 CG LYS A 41 -6.946 5.707 -10.017 1.00 0.00 C ATOM 602 CD LYS A 41 -7.533 4.398 -10.615 1.00 0.00 C ATOM 603 CE LYS A 41 -8.481 4.681 -11.814 1.00 0.00 C ATOM 604 NZ LYS A 41 -7.678 5.164 -12.987 1.00 0.00 N ATOM 0 H LYS A 41 -3.676 6.065 -7.129 1.00 0.00 H new ATOM 0 HA LYS A 41 -5.248 7.475 -9.258 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -4.967 4.858 -9.617 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -6.073 4.727 -8.264 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -7.720 6.241 -9.466 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.615 6.365 -10.821 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -6.719 3.751 -10.941 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -8.078 3.858 -9.841 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -9.026 3.776 -12.081 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -9.223 5.429 -11.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -8.257 5.111 -13.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.386 6.149 -12.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -6.834 4.567 -13.099 1.00 0.00 H new ATOM 618 N TYR A 42 -5.687 6.675 -6.151 1.00 0.00 N ATOM 619 CA TYR A 42 -6.361 6.999 -4.844 1.00 0.00 C ATOM 620 C TYR A 42 -5.392 7.787 -3.915 1.00 0.00 C ATOM 621 O TYR A 42 -5.709 7.978 -2.755 1.00 0.00 O ATOM 622 CB TYR A 42 -6.780 5.645 -4.141 1.00 0.00 C ATOM 623 CG TYR A 42 -6.720 4.517 -5.170 1.00 0.00 C ATOM 624 CD1 TYR A 42 -7.685 4.289 -6.133 1.00 0.00 C ATOM 625 CD2 TYR A 42 -5.592 3.722 -5.168 1.00 0.00 C ATOM 626 CE1 TYR A 42 -7.494 3.288 -7.064 1.00 0.00 C ATOM 627 CE2 TYR A 42 -5.406 2.724 -6.101 1.00 0.00 C ATOM 628 CZ TYR A 42 -6.359 2.503 -7.058 1.00 0.00 C ATOM 629 OH TYR A 42 -6.218 1.524 -8.021 1.00 0.00 O ATOM 0 H TYR A 42 -4.919 6.011 -6.056 1.00 0.00 H new ATOM 0 HA TYR A 42 -7.240 7.615 -5.033 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -6.112 5.431 -3.307 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -7.786 5.728 -3.731 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -8.582 4.890 -6.157 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -4.835 3.886 -4.416 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -8.251 3.115 -7.815 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.512 2.119 -6.077 1.00 0.00 H new ATOM 0 HH TYR A 42 -5.368 1.055 -7.888 1.00 0.00 H new ATOM 639 N GLY A 43 -4.252 8.220 -4.403 1.00 0.00 N ATOM 640 CA GLY A 43 -3.308 8.983 -3.513 1.00 0.00 C ATOM 641 C GLY A 43 -1.965 8.298 -3.220 1.00 0.00 C ATOM 642 O GLY A 43 -1.420 7.611 -4.062 1.00 0.00 O ATOM 0 H GLY A 43 -3.935 8.083 -5.363 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -3.108 9.951 -3.972 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.810 9.178 -2.565 1.00 0.00 H new ATOM 646 N ASN A 44 -1.475 8.519 -2.027 1.00 0.00 N ATOM 647 CA ASN A 44 -0.172 7.936 -1.568 1.00 0.00 C ATOM 648 C ASN A 44 -0.468 6.701 -0.747 1.00 0.00 C ATOM 649 O ASN A 44 -1.612 6.520 -0.364 1.00 0.00 O ATOM 650 CB ASN A 44 0.567 9.008 -0.700 1.00 0.00 C ATOM 651 CG ASN A 44 1.887 8.533 -0.049 1.00 0.00 C ATOM 652 OD1 ASN A 44 2.936 8.767 -0.602 1.00 0.00 O ATOM 653 ND2 ASN A 44 1.927 7.887 1.085 1.00 0.00 N ATOM 0 H ASN A 44 -1.939 9.099 -1.327 1.00 0.00 H new ATOM 0 HA ASN A 44 0.460 7.662 -2.412 1.00 0.00 H new ATOM 0 HB2 ASN A 44 0.781 9.874 -1.326 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -0.108 9.342 0.088 1.00 0.00 H new ATOM 0 HD21 ASN A 44 2.824 7.598 1.476 1.00 0.00 H new ATOM 0 HD22 ASN A 44 1.062 7.672 1.580 1.00 0.00 H new ATOM 660 N ALA A 45 0.569 5.925 -0.556 1.00 0.00 N ATOM 661 CA ALA A 45 0.539 4.656 0.225 1.00 0.00 C ATOM 662 C ALA A 45 1.615 3.699 -0.165 1.00 0.00 C ATOM 663 O ALA A 45 2.285 3.809 -1.174 1.00 0.00 O ATOM 664 CB ALA A 45 -0.754 3.905 0.063 1.00 0.00 C ATOM 0 H ALA A 45 1.491 6.139 -0.936 1.00 0.00 H new ATOM 0 HA ALA A 45 0.675 4.989 1.254 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.720 2.990 0.654 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.581 4.527 0.405 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.900 3.654 -0.988 1.00 0.00 H new ATOM 670 N CYS A 46 1.722 2.720 0.684 1.00 0.00 N ATOM 671 CA CYS A 46 2.750 1.707 0.420 1.00 0.00 C ATOM 672 C CYS A 46 2.321 0.849 -0.739 1.00 0.00 C ATOM 673 O CYS A 46 1.218 0.341 -0.784 1.00 0.00 O ATOM 674 CB CYS A 46 2.934 0.888 1.655 1.00 0.00 C ATOM 675 SG CYS A 46 4.545 0.977 2.443 1.00 0.00 S ATOM 0 H CYS A 46 1.157 2.586 1.522 1.00 0.00 H new ATOM 0 HA CYS A 46 3.698 2.178 0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.181 1.193 2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.733 -0.154 1.406 1.00 0.00 H new ATOM 680 N TRP A 47 3.259 0.714 -1.613 1.00 0.00 N ATOM 681 CA TRP A 47 3.104 -0.069 -2.855 1.00 0.00 C ATOM 682 C TRP A 47 3.716 -1.415 -2.521 1.00 0.00 C ATOM 683 O TRP A 47 4.918 -1.612 -2.511 1.00 0.00 O ATOM 684 CB TRP A 47 3.874 0.668 -3.958 1.00 0.00 C ATOM 685 CG TRP A 47 3.434 0.346 -5.392 1.00 0.00 C ATOM 686 CD1 TRP A 47 4.227 -0.177 -6.369 1.00 0.00 C ATOM 687 CD2 TRP A 47 2.198 0.523 -5.905 1.00 0.00 C ATOM 688 NE1 TRP A 47 3.432 -0.291 -7.402 1.00 0.00 N ATOM 689 CE2 TRP A 47 2.192 0.105 -7.228 1.00 0.00 C ATOM 690 CE3 TRP A 47 1.052 1.036 -5.332 1.00 0.00 C ATOM 691 CZ2 TRP A 47 1.023 0.196 -7.994 1.00 0.00 C ATOM 692 CZ3 TRP A 47 -0.115 1.134 -6.082 1.00 0.00 C ATOM 693 CH2 TRP A 47 -0.141 0.717 -7.413 1.00 0.00 C ATOM 0 H TRP A 47 4.180 1.139 -1.511 1.00 0.00 H new ATOM 0 HA TRP A 47 2.078 -0.194 -3.203 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.770 1.741 -3.796 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.933 0.432 -3.859 1.00 0.00 H new ATOM 0 HD1 TRP A 47 5.273 -0.438 -6.305 1.00 0.00 H new ATOM 0 HE1 TRP A 47 3.757 -0.667 -8.293 1.00 0.00 H new ATOM 0 HE3 TRP A 47 1.062 1.361 -4.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 1.019 -0.132 -9.023 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.009 1.537 -5.630 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -1.050 0.795 -7.991 1.00 0.00 H new ATOM 704 N CYS A 48 2.860 -2.355 -2.251 1.00 0.00 N ATOM 705 CA CYS A 48 3.419 -3.682 -1.917 1.00 0.00 C ATOM 706 C CYS A 48 3.464 -4.458 -3.210 1.00 0.00 C ATOM 707 O CYS A 48 2.528 -4.389 -3.992 1.00 0.00 O ATOM 708 CB CYS A 48 2.531 -4.360 -0.908 1.00 0.00 C ATOM 709 SG CYS A 48 2.365 -3.488 0.668 1.00 0.00 S ATOM 0 H CYS A 48 1.844 -2.269 -2.247 1.00 0.00 H new ATOM 0 HA CYS A 48 4.415 -3.611 -1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 48 1.540 -4.485 -1.344 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.922 -5.359 -0.715 1.00 0.00 H new ATOM 714 N TYR A 49 4.572 -5.155 -3.325 1.00 0.00 N ATOM 715 CA TYR A 49 4.883 -5.999 -4.508 1.00 0.00 C ATOM 716 C TYR A 49 4.526 -7.428 -4.216 1.00 0.00 C ATOM 717 O TYR A 49 4.881 -8.013 -3.202 1.00 0.00 O ATOM 718 CB TYR A 49 6.394 -6.011 -4.860 1.00 0.00 C ATOM 719 CG TYR A 49 7.055 -4.649 -5.166 1.00 0.00 C ATOM 720 CD1 TYR A 49 6.375 -3.457 -5.099 1.00 0.00 C ATOM 721 CD2 TYR A 49 8.394 -4.624 -5.528 1.00 0.00 C ATOM 722 CE1 TYR A 49 7.017 -2.283 -5.388 1.00 0.00 C ATOM 723 CE2 TYR A 49 9.033 -3.439 -5.818 1.00 0.00 C ATOM 724 CZ TYR A 49 8.339 -2.261 -5.748 1.00 0.00 C ATOM 725 OH TYR A 49 8.934 -1.054 -6.055 1.00 0.00 O ATOM 0 H TYR A 49 5.300 -5.168 -2.610 1.00 0.00 H new ATOM 0 HA TYR A 49 4.313 -5.575 -5.335 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.931 -6.469 -4.030 1.00 0.00 H new ATOM 0 HB3 TYR A 49 6.535 -6.658 -5.726 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.332 -3.446 -4.818 1.00 0.00 H new ATOM 0 HD2 TYR A 49 8.945 -5.551 -5.583 1.00 0.00 H new ATOM 0 HE1 TYR A 49 6.470 -1.354 -5.331 1.00 0.00 H new ATOM 0 HE2 TYR A 49 10.076 -3.439 -6.099 1.00 0.00 H new ATOM 0 HH TYR A 49 8.306 -0.324 -5.874 1.00 0.00 H new ATOM 735 N ALA A 50 3.822 -7.944 -5.186 1.00 0.00 N ATOM 736 CA ALA A 50 3.339 -9.349 -5.138 1.00 0.00 C ATOM 737 C ALA A 50 2.704 -9.527 -3.747 1.00 0.00 C ATOM 738 O ALA A 50 2.864 -10.525 -3.067 1.00 0.00 O ATOM 739 CB ALA A 50 4.527 -10.266 -5.336 1.00 0.00 C ATOM 0 H ALA A 50 3.556 -7.436 -6.029 1.00 0.00 H new ATOM 0 HA ALA A 50 2.609 -9.583 -5.913 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.195 -11.304 -5.304 1.00 0.00 H new ATOM 0 HB2 ALA A 50 4.987 -10.062 -6.303 1.00 0.00 H new ATOM 0 HB3 ALA A 50 5.256 -10.094 -4.544 1.00 0.00 H new ATOM 745 N LEU A 51 1.973 -8.500 -3.399 1.00 0.00 N ATOM 746 CA LEU A 51 1.242 -8.407 -2.113 1.00 0.00 C ATOM 747 C LEU A 51 0.274 -9.607 -2.177 1.00 0.00 C ATOM 748 O LEU A 51 -0.213 -9.863 -3.263 1.00 0.00 O ATOM 749 CB LEU A 51 0.557 -7.096 -2.127 1.00 0.00 C ATOM 750 CG LEU A 51 -0.134 -6.890 -0.779 1.00 0.00 C ATOM 751 CD1 LEU A 51 0.692 -6.684 0.469 1.00 0.00 C ATOM 752 CD2 LEU A 51 -1.038 -5.717 -1.011 1.00 0.00 C ATOM 0 H LEU A 51 1.852 -7.680 -3.994 1.00 0.00 H new ATOM 0 HA LEU A 51 1.836 -8.453 -1.200 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.275 -6.296 -2.310 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.173 -7.060 -2.935 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.612 -7.836 -0.525 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.031 -6.555 1.326 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.330 -7.553 0.630 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.312 -5.795 0.352 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -1.582 -5.490 -0.094 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -0.443 -4.852 -1.304 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -1.747 -5.955 -1.804 1.00 0.00 H new ATOM 764 N PRO A 52 0.024 -10.306 -1.092 1.00 0.00 N ATOM 765 CA PRO A 52 -0.867 -11.481 -1.105 1.00 0.00 C ATOM 766 C PRO A 52 -2.213 -11.263 -1.764 1.00 0.00 C ATOM 767 O PRO A 52 -2.646 -10.189 -2.137 1.00 0.00 O ATOM 768 CB PRO A 52 -1.020 -11.904 0.347 1.00 0.00 C ATOM 769 CG PRO A 52 0.217 -11.350 1.033 1.00 0.00 C ATOM 770 CD PRO A 52 0.570 -10.052 0.260 1.00 0.00 C ATOM 0 HA PRO A 52 -0.416 -12.257 -1.724 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.932 -11.499 0.785 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.075 -12.989 0.441 1.00 0.00 H new ATOM 0 HG2 PRO A 52 0.022 -11.140 2.085 1.00 0.00 H new ATOM 0 HG3 PRO A 52 1.039 -12.065 0.997 1.00 0.00 H new ATOM 0 HD2 PRO A 52 0.116 -9.174 0.719 1.00 0.00 H new ATOM 0 HD3 PRO A 52 1.646 -9.878 0.234 1.00 0.00 H new ATOM 778 N ASP A 53 -2.825 -12.393 -1.859 1.00 0.00 N ATOM 779 CA ASP A 53 -4.159 -12.516 -2.463 1.00 0.00 C ATOM 780 C ASP A 53 -5.262 -12.117 -1.492 1.00 0.00 C ATOM 781 O ASP A 53 -6.231 -11.479 -1.861 1.00 0.00 O ATOM 782 CB ASP A 53 -4.228 -13.970 -2.943 1.00 0.00 C ATOM 783 CG ASP A 53 -3.160 -14.072 -4.066 1.00 0.00 C ATOM 784 OD1 ASP A 53 -1.975 -13.999 -3.768 1.00 0.00 O ATOM 785 OD2 ASP A 53 -3.543 -14.195 -5.216 1.00 0.00 O ATOM 0 H ASP A 53 -2.436 -13.275 -1.527 1.00 0.00 H new ATOM 0 HA ASP A 53 -4.316 -11.832 -3.297 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.014 -14.665 -2.131 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -5.221 -14.215 -3.319 1.00 0.00 H new ATOM 790 N ASN A 54 -5.041 -12.500 -0.270 1.00 0.00 N ATOM 791 CA ASN A 54 -5.993 -12.223 0.857 1.00 0.00 C ATOM 792 C ASN A 54 -5.766 -10.859 1.540 1.00 0.00 C ATOM 793 O ASN A 54 -6.194 -10.647 2.658 1.00 0.00 O ATOM 794 CB ASN A 54 -5.834 -13.351 1.890 1.00 0.00 C ATOM 795 CG ASN A 54 -4.378 -13.410 2.376 1.00 0.00 C ATOM 796 OD1 ASN A 54 -3.832 -12.469 2.914 1.00 0.00 O ATOM 797 ND2 ASN A 54 -3.693 -14.498 2.202 1.00 0.00 N ATOM 0 H ASN A 54 -4.207 -13.015 0.013 1.00 0.00 H new ATOM 0 HA ASN A 54 -7.000 -12.185 0.443 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -6.502 -13.180 2.734 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -6.118 -14.305 1.447 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -2.723 -14.546 2.514 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -4.124 -15.306 1.753 1.00 0.00 H new ATOM 804 N VAL A 55 -5.113 -9.973 0.844 1.00 0.00 N ATOM 805 CA VAL A 55 -4.835 -8.616 1.407 1.00 0.00 C ATOM 806 C VAL A 55 -5.597 -7.576 0.562 1.00 0.00 C ATOM 807 O VAL A 55 -5.019 -6.939 -0.302 1.00 0.00 O ATOM 808 CB VAL A 55 -3.304 -8.329 1.356 1.00 0.00 C ATOM 809 CG1 VAL A 55 -3.019 -6.970 1.950 1.00 0.00 C ATOM 810 CG2 VAL A 55 -2.562 -9.350 2.184 1.00 0.00 C ATOM 0 H VAL A 55 -4.756 -10.128 -0.099 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.163 -8.563 2.445 1.00 0.00 H new ATOM 0 HB VAL A 55 -2.982 -8.371 0.316 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.947 -6.774 1.912 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.548 -6.206 1.381 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.355 -6.948 2.987 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -1.493 -9.143 2.144 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -2.903 -9.297 3.218 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -2.754 -10.348 1.789 1.00 0.00 H new ATOM 820 N PRO A 56 -6.881 -7.429 0.805 1.00 0.00 N ATOM 821 CA PRO A 56 -7.739 -6.501 0.011 1.00 0.00 C ATOM 822 C PRO A 56 -7.134 -5.082 0.001 1.00 0.00 C ATOM 823 O PRO A 56 -7.381 -4.302 0.894 1.00 0.00 O ATOM 824 CB PRO A 56 -9.128 -6.564 0.668 1.00 0.00 C ATOM 825 CG PRO A 56 -8.923 -7.277 2.037 1.00 0.00 C ATOM 826 CD PRO A 56 -7.639 -8.122 1.892 1.00 0.00 C ATOM 0 HA PRO A 56 -7.809 -6.784 -1.039 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -9.540 -5.564 0.806 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -9.831 -7.115 0.043 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -8.822 -6.551 2.843 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -9.779 -7.907 2.280 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -7.071 -8.150 2.822 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -7.867 -9.154 1.626 1.00 0.00 H new ATOM 834 N ILE A 57 -6.366 -4.779 -1.012 1.00 0.00 N ATOM 835 CA ILE A 57 -5.716 -3.442 -1.147 1.00 0.00 C ATOM 836 C ILE A 57 -6.755 -2.345 -1.375 1.00 0.00 C ATOM 837 O ILE A 57 -7.955 -2.537 -1.322 1.00 0.00 O ATOM 838 CB ILE A 57 -4.662 -3.538 -2.325 1.00 0.00 C ATOM 839 CG1 ILE A 57 -5.353 -3.592 -3.687 1.00 0.00 C ATOM 840 CG2 ILE A 57 -3.725 -4.699 -2.098 1.00 0.00 C ATOM 841 CD1 ILE A 57 -6.380 -4.687 -3.824 1.00 0.00 C ATOM 0 H ILE A 57 -6.156 -5.423 -1.775 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.200 -3.169 -0.227 1.00 0.00 H new ATOM 0 HB ILE A 57 -4.057 -2.632 -2.329 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -5.836 -2.633 -3.873 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -4.595 -3.723 -4.460 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -3.006 -4.752 -2.916 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -3.194 -4.559 -1.157 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.297 -5.626 -2.057 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.819 -4.651 -4.821 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.902 -5.655 -3.673 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -7.162 -4.548 -3.078 1.00 0.00 H new ATOM 853 N ARG A 58 -6.241 -1.191 -1.644 1.00 0.00 N ATOM 854 CA ARG A 58 -7.154 -0.048 -1.856 1.00 0.00 C ATOM 855 C ARG A 58 -7.345 0.478 -3.276 1.00 0.00 C ATOM 856 O ARG A 58 -6.521 1.201 -3.801 1.00 0.00 O ATOM 857 CB ARG A 58 -6.592 0.913 -0.885 1.00 0.00 C ATOM 858 CG ARG A 58 -7.305 2.221 -0.838 1.00 0.00 C ATOM 859 CD ARG A 58 -6.606 3.234 -1.782 1.00 0.00 C ATOM 860 NE ARG A 58 -6.799 4.588 -1.154 1.00 0.00 N ATOM 861 CZ ARG A 58 -5.876 5.505 -0.986 1.00 0.00 C ATOM 862 NH1 ARG A 58 -4.671 5.388 -1.492 1.00 0.00 N ATOM 863 NH2 ARG A 58 -6.241 6.540 -0.292 1.00 0.00 N ATOM 0 H ARG A 58 -5.245 -0.988 -1.726 1.00 0.00 H new ATOM 0 HA ARG A 58 -8.200 -0.314 -1.701 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -6.614 0.464 0.108 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -5.545 1.091 -1.131 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -8.345 2.090 -1.136 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.312 2.605 0.182 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.547 3.001 -1.889 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -7.042 3.201 -2.781 1.00 0.00 H new ATOM 0 HE ARG A 58 -7.738 4.815 -0.827 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -4.425 4.562 -2.038 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -3.980 6.123 -1.339 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -7.189 6.597 0.079 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.579 7.296 -0.118 1.00 0.00 H new ATOM 877 N VAL A 59 -8.463 0.065 -3.822 1.00 0.00 N ATOM 878 CA VAL A 59 -8.876 0.444 -5.204 1.00 0.00 C ATOM 879 C VAL A 59 -10.356 0.923 -5.362 1.00 0.00 C ATOM 880 O VAL A 59 -11.064 0.396 -6.188 1.00 0.00 O ATOM 881 CB VAL A 59 -8.594 -0.797 -6.085 1.00 0.00 C ATOM 882 CG1 VAL A 59 -7.105 -1.057 -6.084 1.00 0.00 C ATOM 883 CG2 VAL A 59 -9.356 -1.983 -5.539 1.00 0.00 C ATOM 0 H VAL A 59 -9.129 -0.542 -3.345 1.00 0.00 H new ATOM 0 HA VAL A 59 -8.305 1.322 -5.505 1.00 0.00 H new ATOM 0 HB VAL A 59 -8.923 -0.627 -7.110 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -6.888 -1.929 -6.701 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -6.584 -0.189 -6.487 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -6.768 -1.241 -5.064 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -9.159 -2.858 -6.158 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -9.035 -2.182 -4.516 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -10.424 -1.765 -5.548 1.00 0.00 H new ATOM 893 N PRO A 60 -10.820 1.880 -4.606 1.00 0.00 N ATOM 894 CA PRO A 60 -12.249 2.333 -4.673 1.00 0.00 C ATOM 895 C PRO A 60 -12.537 3.497 -5.612 1.00 0.00 C ATOM 896 O PRO A 60 -13.482 3.547 -6.375 1.00 0.00 O ATOM 897 CB PRO A 60 -12.528 2.653 -3.257 1.00 0.00 C ATOM 898 CG PRO A 60 -11.173 3.292 -2.750 1.00 0.00 C ATOM 899 CD PRO A 60 -10.049 2.602 -3.566 1.00 0.00 C ATOM 0 HA PRO A 60 -12.895 1.570 -5.107 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -13.361 3.349 -3.159 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -12.789 1.761 -2.688 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -11.166 4.370 -2.909 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -11.038 3.126 -1.681 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -9.357 3.325 -3.999 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -9.457 1.923 -2.952 1.00 0.00 H new ATOM 907 N GLY A 61 -11.640 4.408 -5.464 1.00 0.00 N ATOM 908 CA GLY A 61 -11.618 5.689 -6.212 1.00 0.00 C ATOM 909 C GLY A 61 -11.329 6.652 -5.082 1.00 0.00 C ATOM 910 O GLY A 61 -10.345 7.363 -5.066 1.00 0.00 O ATOM 0 H GLY A 61 -10.864 4.313 -4.809 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -10.847 5.708 -6.982 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -12.567 5.899 -6.705 1.00 0.00 H new ATOM 914 N LYS A 62 -12.233 6.592 -4.149 1.00 0.00 N ATOM 915 CA LYS A 62 -12.176 7.438 -2.931 1.00 0.00 C ATOM 916 C LYS A 62 -12.196 6.478 -1.704 1.00 0.00 C ATOM 917 O LYS A 62 -12.934 5.506 -1.651 1.00 0.00 O ATOM 918 CB LYS A 62 -13.414 8.430 -3.026 1.00 0.00 C ATOM 919 CG LYS A 62 -12.912 9.804 -3.620 1.00 0.00 C ATOM 920 CD LYS A 62 -14.062 10.694 -4.213 1.00 0.00 C ATOM 921 CE LYS A 62 -13.527 12.137 -4.616 1.00 0.00 C ATOM 922 NZ LYS A 62 -14.513 12.854 -5.505 1.00 0.00 N ATOM 0 H LYS A 62 -13.039 5.967 -4.184 1.00 0.00 H new ATOM 0 HA LYS A 62 -11.277 8.046 -2.830 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -14.192 8.005 -3.660 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -13.854 8.582 -2.040 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -12.400 10.363 -2.837 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -12.179 9.605 -4.402 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -14.489 10.205 -5.088 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -14.863 10.792 -3.480 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -13.349 12.726 -3.717 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -12.571 12.043 -5.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -14.139 13.792 -5.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -14.664 12.301 -6.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -15.417 12.963 -5.003 1.00 0.00 H new ATOM 936 N CYS A 63 -11.362 6.799 -0.751 1.00 0.00 N ATOM 937 CA CYS A 63 -11.252 5.986 0.495 1.00 0.00 C ATOM 938 C CYS A 63 -12.475 6.366 1.325 1.00 0.00 C ATOM 939 O CYS A 63 -13.110 7.366 1.042 1.00 0.00 O ATOM 940 CB CYS A 63 -9.931 6.373 1.162 1.00 0.00 C ATOM 941 SG CYS A 63 -9.804 6.586 2.956 1.00 0.00 S ATOM 0 H CYS A 63 -10.740 7.607 -0.785 1.00 0.00 H new ATOM 0 HA CYS A 63 -11.240 4.906 0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -9.200 5.615 0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.609 7.310 0.708 1.00 0.00 H new ATOM 946 N HIS A 64 -12.806 5.588 2.316 1.00 0.00 N ATOM 947 CA HIS A 64 -14.003 5.952 3.127 1.00 0.00 C ATOM 948 C HIS A 64 -14.156 5.032 4.337 1.00 0.00 C ATOM 949 O HIS A 64 -15.044 4.193 4.343 1.00 0.00 O ATOM 950 CB HIS A 64 -15.252 5.877 2.217 1.00 0.00 C ATOM 951 CG HIS A 64 -15.113 4.612 1.362 1.00 0.00 C ATOM 952 ND1 HIS A 64 -14.990 3.408 1.835 1.00 0.00 N ATOM 953 CD2 HIS A 64 -15.088 4.474 -0.004 1.00 0.00 C ATOM 954 CE1 HIS A 64 -14.892 2.534 0.880 1.00 0.00 C ATOM 955 NE2 HIS A 64 -14.952 3.195 -0.234 1.00 0.00 N ATOM 956 OXT HIS A 64 -13.332 5.243 5.198 1.00 0.00 O ATOM 0 H HIS A 64 -12.316 4.738 2.596 1.00 0.00 H new ATOM 0 HA HIS A 64 -13.885 6.965 3.512 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -16.162 5.839 2.815 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -15.322 6.763 1.586 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -14.973 3.179 2.829 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -15.165 5.262 -0.739 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -14.782 1.465 0.992 1.00 0.00 H new TER 965 HIS A 64