USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 333 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 32 SER OG : rot -144:sc= 0.694 USER MOD Set 1.2: A 38 GLN : amide:sc= 0.654 K(o=1.3,f=0.13) USER MOD Single : A 1 VAL N :NH3+ 141:sc= 0.0198 (180deg=-0.165) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.165 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.108 USER MOD Single : A 11 GLN : amide:sc= -2.11 K(o=-2.1,f=-3.6) USER MOD Single : A 12 ASN : amide:sc= -0.526 K(o=-0.53,f=-3.4!) USER MOD Single : A 19 SER OG : rot -40:sc= 0.0656 USER MOD Single : A 20 ASN : amide:sc= 1.04 K(o=1,f=0) USER MOD Single : A 24 GLN : amide:sc= 0.293 K(o=0.29,f=-6.2!) USER MOD Single : A 26 ASN : amide:sc= -0.0129 X(o=-0.013,f=-0.24) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.238 K(o=-0.24,f=-1.7) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0712 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.167 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0949 X(o=-0.095,f=-0.095) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -10.493 14.140 -1.451 1.00 3.11 N ATOM 2 CA VAL A 1 -9.319 13.538 -2.107 1.00 2.97 C ATOM 3 C VAL A 1 -9.771 12.202 -2.687 1.00 2.45 C ATOM 4 O VAL A 1 -10.776 11.682 -2.206 1.00 2.74 O ATOM 5 CB VAL A 1 -8.132 13.379 -1.131 1.00 3.30 C ATOM 6 CG1 VAL A 1 -7.534 14.745 -0.761 1.00 4.42 C ATOM 7 CG2 VAL A 1 -8.513 12.628 0.154 1.00 3.41 C ATOM 0 H1 VAL A 1 -10.198 14.604 -0.569 1.00 3.11 H new ATOM 0 H2 VAL A 1 -10.922 14.843 -2.085 1.00 3.11 H new ATOM 0 H3 VAL A 1 -11.189 13.398 -1.235 1.00 3.11 H new ATOM 0 HA VAL A 1 -8.949 14.188 -2.900 1.00 2.97 H new ATOM 0 HB VAL A 1 -7.388 12.782 -1.659 1.00 3.30 H new ATOM 0 HG11 VAL A 1 -6.701 14.603 -0.073 1.00 4.42 H new ATOM 0 HG12 VAL A 1 -7.179 15.243 -1.663 1.00 4.42 H new ATOM 0 HG13 VAL A 1 -8.298 15.359 -0.284 1.00 4.42 H new ATOM 0 HG21 VAL A 1 -7.639 12.547 0.801 1.00 3.41 H new ATOM 0 HG22 VAL A 1 -9.300 13.173 0.674 1.00 3.41 H new ATOM 0 HG23 VAL A 1 -8.870 11.630 -0.100 1.00 3.41 H new ATOM 17 N VAL A 2 -9.089 11.682 -3.709 1.00 2.09 N ATOM 18 CA VAL A 2 -9.388 10.387 -4.305 1.00 1.74 C ATOM 19 C VAL A 2 -8.098 9.576 -4.253 1.00 1.36 C ATOM 20 O VAL A 2 -7.016 10.138 -4.413 1.00 1.55 O ATOM 21 CB VAL A 2 -9.933 10.561 -5.735 1.00 2.31 C ATOM 22 CG1 VAL A 2 -10.108 9.210 -6.445 1.00 2.39 C ATOM 23 CG2 VAL A 2 -11.293 11.272 -5.690 1.00 2.68 C ATOM 0 H VAL A 2 -8.302 12.159 -4.150 1.00 2.09 H new ATOM 0 HA VAL A 2 -10.171 9.859 -3.760 1.00 1.74 H new ATOM 0 HB VAL A 2 -9.208 11.155 -6.291 1.00 2.31 H new ATOM 0 HG11 VAL A 2 -10.494 9.375 -7.451 1.00 2.39 H new ATOM 0 HG12 VAL A 2 -9.145 8.703 -6.505 1.00 2.39 H new ATOM 0 HG13 VAL A 2 -10.809 8.592 -5.884 1.00 2.39 H new ATOM 0 HG21 VAL A 2 -11.674 11.393 -6.704 1.00 2.68 H new ATOM 0 HG22 VAL A 2 -11.996 10.677 -5.107 1.00 2.68 H new ATOM 0 HG23 VAL A 2 -11.176 12.252 -5.227 1.00 2.68 H new ATOM 33 N TYR A 3 -8.230 8.279 -3.982 1.00 1.08 N ATOM 34 CA TYR A 3 -7.141 7.324 -3.902 1.00 0.83 C ATOM 35 C TYR A 3 -7.336 6.275 -4.992 1.00 0.80 C ATOM 36 O TYR A 3 -8.441 6.118 -5.507 1.00 0.88 O ATOM 37 CB TYR A 3 -7.142 6.680 -2.513 1.00 0.91 C ATOM 38 CG TYR A 3 -6.283 7.396 -1.501 1.00 0.79 C ATOM 39 CD1 TYR A 3 -4.918 7.082 -1.425 1.00 1.26 C ATOM 40 CD2 TYR A 3 -6.839 8.362 -0.641 1.00 1.28 C ATOM 41 CE1 TYR A 3 -4.094 7.764 -0.524 1.00 1.65 C ATOM 42 CE2 TYR A 3 -6.015 9.004 0.310 1.00 1.67 C ATOM 43 CZ TYR A 3 -4.624 8.730 0.328 1.00 1.74 C ATOM 44 OH TYR A 3 -3.744 9.500 1.017 1.00 2.55 O ATOM 0 H TYR A 3 -9.140 7.853 -3.806 1.00 1.08 H new ATOM 0 HA TYR A 3 -6.180 7.816 -4.052 1.00 0.83 H new ATOM 0 HB2 TYR A 3 -8.166 6.643 -2.142 1.00 0.91 H new ATOM 0 HB3 TYR A 3 -6.797 5.650 -2.602 1.00 0.91 H new ATOM 0 HD1 TYR A 3 -4.504 6.314 -2.062 1.00 1.26 H new ATOM 0 HD2 TYR A 3 -7.888 8.610 -0.708 1.00 1.28 H new ATOM 0 HE1 TYR A 3 -3.038 7.540 -0.489 1.00 1.65 H new ATOM 0 HE2 TYR A 3 -6.442 9.699 1.018 1.00 1.67 H new ATOM 0 HH TYR A 3 -4.235 10.137 1.576 1.00 2.55 H new ATOM 54 N THR A 4 -6.256 5.573 -5.339 1.00 0.77 N ATOM 55 CA THR A 4 -6.238 4.530 -6.349 1.00 0.82 C ATOM 56 C THR A 4 -5.287 3.423 -5.893 1.00 0.57 C ATOM 57 O THR A 4 -4.596 3.569 -4.877 1.00 0.48 O ATOM 58 CB THR A 4 -5.796 5.123 -7.698 1.00 1.17 C ATOM 59 OG1 THR A 4 -4.498 5.678 -7.606 1.00 1.30 O ATOM 60 CG2 THR A 4 -6.748 6.221 -8.181 1.00 1.36 C ATOM 0 H THR A 4 -5.344 5.724 -4.907 1.00 0.77 H new ATOM 0 HA THR A 4 -7.235 4.108 -6.479 1.00 0.82 H new ATOM 0 HB THR A 4 -5.806 4.299 -8.411 1.00 1.17 H new ATOM 0 HG1 THR A 4 -4.238 6.047 -8.476 1.00 1.30 H new ATOM 0 HG21 THR A 4 -6.398 6.612 -9.137 1.00 1.36 H new ATOM 0 HG22 THR A 4 -7.749 5.807 -8.303 1.00 1.36 H new ATOM 0 HG23 THR A 4 -6.776 7.027 -7.448 1.00 1.36 H new ATOM 68 N ASP A 5 -5.256 2.318 -6.639 1.00 0.56 N ATOM 69 CA ASP A 5 -4.375 1.199 -6.358 1.00 0.45 C ATOM 70 C ASP A 5 -2.895 1.588 -6.434 1.00 0.37 C ATOM 71 O ASP A 5 -2.522 2.589 -7.053 1.00 0.41 O ATOM 72 CB ASP A 5 -4.701 0.028 -7.297 1.00 0.62 C ATOM 73 CG ASP A 5 -5.998 -0.655 -6.898 1.00 0.88 C ATOM 74 OD1 ASP A 5 -7.050 -0.032 -7.165 1.00 1.20 O ATOM 75 OD2 ASP A 5 -5.912 -1.771 -6.344 1.00 2.10 O ATOM 0 H ASP A 5 -5.847 2.180 -7.458 1.00 0.56 H new ATOM 0 HA ASP A 5 -4.552 0.883 -5.330 1.00 0.45 H new ATOM 0 HB2 ASP A 5 -4.779 0.392 -8.322 1.00 0.62 H new ATOM 0 HB3 ASP A 5 -3.886 -0.695 -7.277 1.00 0.62 H new ATOM 80 N CYS A 6 -2.044 0.745 -5.841 1.00 0.49 N ATOM 81 CA CYS A 6 -0.595 0.825 -6.007 1.00 0.54 C ATOM 82 C CYS A 6 -0.140 0.115 -7.280 1.00 0.52 C ATOM 83 O CYS A 6 -0.911 -0.623 -7.891 1.00 0.62 O ATOM 84 CB CYS A 6 0.152 0.261 -4.799 1.00 0.68 C ATOM 85 SG CYS A 6 0.733 1.515 -3.649 1.00 1.35 S ATOM 0 H CYS A 6 -2.345 -0.014 -5.230 1.00 0.49 H new ATOM 0 HA CYS A 6 -0.351 1.884 -6.091 1.00 0.54 H new ATOM 0 HB2 CYS A 6 -0.504 -0.428 -4.268 1.00 0.68 H new ATOM 0 HB3 CYS A 6 1.006 -0.319 -5.151 1.00 0.68 H new ATOM 90 N THR A 7 1.113 0.368 -7.689 1.00 0.52 N ATOM 91 CA THR A 7 1.671 -0.139 -8.941 1.00 0.60 C ATOM 92 C THR A 7 2.999 -0.892 -8.735 1.00 0.60 C ATOM 93 O THR A 7 3.639 -1.255 -9.720 1.00 0.98 O ATOM 94 CB THR A 7 1.790 1.009 -9.961 1.00 0.77 C ATOM 95 OG1 THR A 7 2.775 1.945 -9.575 1.00 1.02 O ATOM 96 CG2 THR A 7 0.470 1.777 -10.120 1.00 0.83 C ATOM 0 H THR A 7 1.768 0.935 -7.152 1.00 0.52 H new ATOM 0 HA THR A 7 0.984 -0.882 -9.345 1.00 0.60 H new ATOM 0 HB THR A 7 2.062 0.536 -10.904 1.00 0.77 H new ATOM 0 HG1 THR A 7 2.827 2.660 -10.244 1.00 1.02 H new ATOM 0 HG21 THR A 7 0.600 2.577 -10.849 1.00 0.83 H new ATOM 0 HG22 THR A 7 -0.308 1.096 -10.464 1.00 0.83 H new ATOM 0 HG23 THR A 7 0.180 2.204 -9.160 1.00 0.83 H new ATOM 104 N GLU A 8 3.398 -1.164 -7.483 1.00 0.43 N ATOM 105 CA GLU A 8 4.567 -1.971 -7.144 1.00 0.41 C ATOM 106 C GLU A 8 4.391 -2.536 -5.725 1.00 0.34 C ATOM 107 O GLU A 8 3.567 -2.027 -4.966 1.00 0.40 O ATOM 108 CB GLU A 8 5.859 -1.139 -7.256 1.00 0.55 C ATOM 109 CG GLU A 8 5.820 0.141 -6.409 1.00 0.98 C ATOM 110 CD GLU A 8 7.186 0.656 -5.954 1.00 1.89 C ATOM 111 OE1 GLU A 8 8.128 -0.161 -5.882 1.00 2.81 O ATOM 112 OE2 GLU A 8 7.257 1.868 -5.659 1.00 2.65 O ATOM 0 H GLU A 8 2.901 -0.818 -6.663 1.00 0.43 H new ATOM 0 HA GLU A 8 4.654 -2.798 -7.849 1.00 0.41 H new ATOM 0 HB2 GLU A 8 6.707 -1.749 -6.944 1.00 0.55 H new ATOM 0 HB3 GLU A 8 6.025 -0.873 -8.300 1.00 0.55 H new ATOM 0 HG2 GLU A 8 5.326 0.924 -6.984 1.00 0.98 H new ATOM 0 HG3 GLU A 8 5.206 -0.043 -5.528 1.00 0.98 H new ATOM 119 N SER A 9 5.149 -3.580 -5.362 1.00 0.37 N ATOM 120 CA SER A 9 5.169 -4.107 -3.999 1.00 0.36 C ATOM 121 C SER A 9 6.101 -3.278 -3.121 1.00 0.34 C ATOM 122 O SER A 9 7.037 -2.655 -3.613 1.00 0.40 O ATOM 123 CB SER A 9 5.648 -5.576 -3.962 1.00 0.46 C ATOM 124 OG SER A 9 4.616 -6.498 -4.223 1.00 0.53 O ATOM 0 H SER A 9 5.762 -4.079 -6.006 1.00 0.37 H new ATOM 0 HA SER A 9 4.147 -4.055 -3.624 1.00 0.36 H new ATOM 0 HB2 SER A 9 6.443 -5.712 -4.695 1.00 0.46 H new ATOM 0 HB3 SER A 9 6.078 -5.788 -2.983 1.00 0.46 H new ATOM 0 HG SER A 9 4.975 -7.409 -4.189 1.00 0.53 H new ATOM 130 N GLY A 10 5.880 -3.334 -1.802 1.00 0.39 N ATOM 131 CA GLY A 10 6.753 -2.601 -0.891 1.00 0.39 C ATOM 132 C GLY A 10 6.385 -1.123 -0.880 1.00 0.35 C ATOM 133 O GLY A 10 7.201 -0.276 -0.509 1.00 0.56 O ATOM 0 H GLY A 10 5.129 -3.862 -1.357 1.00 0.39 H new ATOM 0 HA2 GLY A 10 6.667 -3.012 0.115 1.00 0.39 H new ATOM 0 HA3 GLY A 10 7.792 -2.722 -1.197 1.00 0.39 H new ATOM 137 N GLN A 11 5.145 -0.829 -1.279 1.00 0.44 N ATOM 138 CA GLN A 11 4.649 0.523 -1.415 1.00 0.37 C ATOM 139 C GLN A 11 3.611 0.785 -0.333 1.00 0.41 C ATOM 140 O GLN A 11 3.154 -0.159 0.291 1.00 0.74 O ATOM 141 CB GLN A 11 4.095 0.694 -2.830 1.00 0.52 C ATOM 142 CG GLN A 11 4.322 2.111 -3.360 1.00 0.76 C ATOM 143 CD GLN A 11 4.046 2.303 -4.847 1.00 0.80 C ATOM 144 OE1 GLN A 11 3.232 1.610 -5.461 1.00 2.26 O ATOM 145 NE2 GLN A 11 4.715 3.288 -5.438 1.00 1.21 N ATOM 0 H GLN A 11 4.455 -1.541 -1.518 1.00 0.44 H new ATOM 0 HA GLN A 11 5.442 1.259 -1.279 1.00 0.37 H new ATOM 0 HB2 GLN A 11 4.572 -0.024 -3.497 1.00 0.52 H new ATOM 0 HB3 GLN A 11 3.028 0.471 -2.832 1.00 0.52 H new ATOM 0 HG2 GLN A 11 3.688 2.797 -2.798 1.00 0.76 H new ATOM 0 HG3 GLN A 11 5.355 2.395 -3.160 1.00 0.76 H new ATOM 0 HE21 GLN A 11 5.382 3.844 -4.903 1.00 1.21 H new ATOM 0 HE22 GLN A 11 4.561 3.488 -6.426 1.00 1.21 H new ATOM 154 N ASN A 12 3.224 2.025 -0.081 1.00 0.33 N ATOM 155 CA ASN A 12 2.186 2.345 0.894 1.00 0.40 C ATOM 156 C ASN A 12 1.351 3.531 0.420 1.00 0.37 C ATOM 157 O ASN A 12 1.583 4.071 -0.661 1.00 0.38 O ATOM 158 CB ASN A 12 2.801 2.553 2.290 1.00 0.47 C ATOM 159 CG ASN A 12 3.595 3.848 2.456 1.00 0.45 C ATOM 160 OD1 ASN A 12 3.738 4.645 1.538 1.00 0.59 O ATOM 161 ND2 ASN A 12 4.131 4.076 3.650 1.00 0.81 N ATOM 0 H ASN A 12 3.620 2.842 -0.546 1.00 0.33 H new ATOM 0 HA ASN A 12 1.501 1.502 0.981 1.00 0.40 H new ATOM 0 HB2 ASN A 12 2.001 2.537 3.030 1.00 0.47 H new ATOM 0 HB3 ASN A 12 3.457 1.711 2.512 1.00 0.47 H new ATOM 0 HD21 ASN A 12 4.671 4.926 3.813 1.00 0.81 H new ATOM 0 HD22 ASN A 12 4.002 3.401 4.404 1.00 0.81 H new ATOM 168 N LEU A 13 0.375 3.926 1.241 1.00 0.43 N ATOM 169 CA LEU A 13 -0.469 5.088 1.021 1.00 0.52 C ATOM 170 C LEU A 13 -1.225 4.987 -0.313 1.00 0.46 C ATOM 171 O LEU A 13 -1.179 5.876 -1.162 1.00 0.52 O ATOM 172 CB LEU A 13 0.355 6.383 1.197 1.00 0.69 C ATOM 173 CG LEU A 13 -0.093 7.280 2.369 1.00 0.87 C ATOM 174 CD1 LEU A 13 0.566 8.659 2.203 1.00 1.63 C ATOM 175 CD2 LEU A 13 -1.617 7.431 2.486 1.00 2.55 C ATOM 0 H LEU A 13 0.149 3.427 2.101 1.00 0.43 H new ATOM 0 HA LEU A 13 -1.252 5.122 1.779 1.00 0.52 H new ATOM 0 HB2 LEU A 13 1.401 6.114 1.343 1.00 0.69 H new ATOM 0 HB3 LEU A 13 0.300 6.960 0.274 1.00 0.69 H new ATOM 0 HG LEU A 13 0.226 6.797 3.293 1.00 0.87 H new ATOM 0 HD11 LEU A 13 0.261 9.309 3.023 1.00 1.63 H new ATOM 0 HD12 LEU A 13 1.650 8.548 2.212 1.00 1.63 H new ATOM 0 HD13 LEU A 13 0.254 9.100 1.256 1.00 1.63 H new ATOM 0 HD21 LEU A 13 -1.855 8.075 3.332 1.00 2.55 H new ATOM 0 HD22 LEU A 13 -2.010 7.874 1.571 1.00 2.55 H new ATOM 0 HD23 LEU A 13 -2.069 6.451 2.638 1.00 2.55 H new ATOM 187 N CYS A 14 -1.955 3.887 -0.488 1.00 0.45 N ATOM 188 CA CYS A 14 -2.675 3.563 -1.711 1.00 0.39 C ATOM 189 C CYS A 14 -3.666 2.451 -1.398 1.00 0.33 C ATOM 190 O CYS A 14 -3.579 1.833 -0.332 1.00 0.46 O ATOM 191 CB CYS A 14 -1.689 3.103 -2.780 1.00 0.47 C ATOM 192 SG CYS A 14 -0.763 1.656 -2.243 1.00 1.06 S ATOM 0 H CYS A 14 -2.063 3.179 0.239 1.00 0.45 H new ATOM 0 HA CYS A 14 -3.205 4.439 -2.084 1.00 0.39 H new ATOM 0 HB2 CYS A 14 -2.228 2.871 -3.698 1.00 0.47 H new ATOM 0 HB3 CYS A 14 -0.998 3.913 -3.012 1.00 0.47 H new ATOM 197 N LEU A 15 -4.620 2.238 -2.305 1.00 0.24 N ATOM 198 CA LEU A 15 -5.680 1.257 -2.135 1.00 0.27 C ATOM 199 C LEU A 15 -5.085 -0.128 -2.369 1.00 0.30 C ATOM 200 O LEU A 15 -4.471 -0.374 -3.404 1.00 0.49 O ATOM 201 CB LEU A 15 -6.851 1.587 -3.077 1.00 0.35 C ATOM 202 CG LEU A 15 -7.337 3.037 -2.926 1.00 0.42 C ATOM 203 CD1 LEU A 15 -8.653 3.269 -3.669 1.00 0.41 C ATOM 204 CD2 LEU A 15 -7.522 3.410 -1.453 1.00 0.47 C ATOM 0 H LEU A 15 -4.675 2.750 -3.186 1.00 0.24 H new ATOM 0 HA LEU A 15 -6.090 1.279 -1.125 1.00 0.27 H new ATOM 0 HB2 LEU A 15 -6.543 1.416 -4.108 1.00 0.35 H new ATOM 0 HB3 LEU A 15 -7.678 0.907 -2.875 1.00 0.35 H new ATOM 0 HG LEU A 15 -6.567 3.672 -3.364 1.00 0.42 H new ATOM 0 HD11 LEU A 15 -8.966 4.305 -3.540 1.00 0.41 H new ATOM 0 HD12 LEU A 15 -8.513 3.062 -4.730 1.00 0.41 H new ATOM 0 HD13 LEU A 15 -9.419 2.606 -3.268 1.00 0.41 H new ATOM 0 HD21 LEU A 15 -7.866 4.442 -1.379 1.00 0.47 H new ATOM 0 HD22 LEU A 15 -8.260 2.748 -1.000 1.00 0.47 H new ATOM 0 HD23 LEU A 15 -6.572 3.306 -0.929 1.00 0.47 H new ATOM 216 N CYS A 16 -5.170 -0.999 -1.360 1.00 0.34 N ATOM 217 CA CYS A 16 -4.504 -2.296 -1.400 1.00 0.36 C ATOM 218 C CYS A 16 -5.558 -3.375 -1.203 1.00 0.43 C ATOM 219 O CYS A 16 -5.855 -4.145 -2.114 1.00 0.56 O ATOM 220 CB CYS A 16 -3.424 -2.370 -0.322 1.00 0.32 C ATOM 221 SG CYS A 16 -2.424 -3.870 -0.433 1.00 0.37 S ATOM 0 H CYS A 16 -5.696 -0.825 -0.504 1.00 0.34 H new ATOM 0 HA CYS A 16 -4.011 -2.442 -2.361 1.00 0.36 H new ATOM 0 HB2 CYS A 16 -2.774 -1.499 -0.405 1.00 0.32 H new ATOM 0 HB3 CYS A 16 -3.894 -2.324 0.660 1.00 0.32 H new ATOM 226 N GLU A 17 -6.178 -3.349 -0.022 1.00 0.43 N ATOM 227 CA GLU A 17 -7.373 -4.109 0.302 1.00 0.58 C ATOM 228 C GLU A 17 -8.614 -3.267 -0.022 1.00 0.49 C ATOM 229 O GLU A 17 -9.159 -2.558 0.831 1.00 0.55 O ATOM 230 CB GLU A 17 -7.325 -4.535 1.780 1.00 0.80 C ATOM 231 CG GLU A 17 -6.898 -6.000 1.919 1.00 1.12 C ATOM 232 CD GLU A 17 -5.521 -6.275 1.338 1.00 2.01 C ATOM 233 OE1 GLU A 17 -4.592 -5.491 1.635 1.00 3.06 O ATOM 234 OE2 GLU A 17 -5.418 -7.282 0.613 1.00 3.04 O ATOM 0 H GLU A 17 -5.847 -2.778 0.756 1.00 0.43 H new ATOM 0 HA GLU A 17 -7.424 -5.017 -0.299 1.00 0.58 H new ATOM 0 HB2 GLU A 17 -6.628 -3.897 2.323 1.00 0.80 H new ATOM 0 HB3 GLU A 17 -8.306 -4.394 2.234 1.00 0.80 H new ATOM 0 HG2 GLU A 17 -6.903 -6.276 2.974 1.00 1.12 H new ATOM 0 HG3 GLU A 17 -7.630 -6.635 1.420 1.00 1.12 H new ATOM 241 N GLY A 18 -9.094 -3.374 -1.262 1.00 0.48 N ATOM 242 CA GLY A 18 -10.321 -2.711 -1.672 1.00 0.48 C ATOM 243 C GLY A 18 -10.138 -1.200 -1.572 1.00 0.42 C ATOM 244 O GLY A 18 -9.096 -0.690 -1.964 1.00 0.40 O ATOM 0 H GLY A 18 -8.645 -3.918 -1.999 1.00 0.48 H new ATOM 0 HA2 GLY A 18 -10.574 -2.991 -2.695 1.00 0.48 H new ATOM 0 HA3 GLY A 18 -11.149 -3.031 -1.039 1.00 0.48 H new ATOM 248 N SER A 19 -11.119 -0.484 -1.016 1.00 0.50 N ATOM 249 CA SER A 19 -11.039 0.968 -0.873 1.00 0.51 C ATOM 250 C SER A 19 -10.219 1.371 0.365 1.00 0.52 C ATOM 251 O SER A 19 -9.971 2.555 0.589 1.00 0.65 O ATOM 252 CB SER A 19 -12.466 1.542 -0.839 1.00 0.61 C ATOM 253 OG SER A 19 -12.476 2.941 -1.043 1.00 0.73 O ATOM 0 H SER A 19 -11.982 -0.892 -0.656 1.00 0.50 H new ATOM 0 HA SER A 19 -10.511 1.389 -1.729 1.00 0.51 H new ATOM 0 HB2 SER A 19 -13.070 1.059 -1.607 1.00 0.61 H new ATOM 0 HB3 SER A 19 -12.927 1.312 0.121 1.00 0.61 H new ATOM 0 HG SER A 19 -11.722 3.347 -0.566 1.00 0.73 H new ATOM 259 N ASN A 20 -9.805 0.407 1.196 1.00 0.55 N ATOM 260 CA ASN A 20 -9.060 0.717 2.409 1.00 0.61 C ATOM 261 C ASN A 20 -7.616 1.052 2.025 1.00 0.46 C ATOM 262 O ASN A 20 -6.946 0.258 1.359 1.00 0.44 O ATOM 263 CB ASN A 20 -9.121 -0.444 3.409 1.00 0.78 C ATOM 264 CG ASN A 20 -10.548 -0.935 3.644 1.00 0.95 C ATOM 265 OD1 ASN A 20 -11.258 -0.424 4.505 1.00 1.59 O ATOM 266 ND2 ASN A 20 -10.988 -1.926 2.873 1.00 1.57 N ATOM 0 H ASN A 20 -9.975 -0.588 1.047 1.00 0.55 H new ATOM 0 HA ASN A 20 -9.509 1.578 2.903 1.00 0.61 H new ATOM 0 HB2 ASN A 20 -8.512 -1.269 3.041 1.00 0.78 H new ATOM 0 HB3 ASN A 20 -8.688 -0.126 4.358 1.00 0.78 H new ATOM 0 HD21 ASN A 20 -11.938 -2.280 2.990 1.00 1.57 H new ATOM 0 HD22 ASN A 20 -10.376 -2.332 2.165 1.00 1.57 H new ATOM 273 N VAL A 21 -7.142 2.236 2.421 1.00 0.42 N ATOM 274 CA VAL A 21 -5.813 2.721 2.069 1.00 0.34 C ATOM 275 C VAL A 21 -4.787 2.132 3.046 1.00 0.40 C ATOM 276 O VAL A 21 -5.025 2.118 4.253 1.00 0.52 O ATOM 277 CB VAL A 21 -5.761 4.263 2.105 1.00 0.45 C ATOM 278 CG1 VAL A 21 -4.481 4.757 1.417 1.00 2.15 C ATOM 279 CG2 VAL A 21 -6.971 4.963 1.462 1.00 2.32 C ATOM 0 H VAL A 21 -7.676 2.886 2.998 1.00 0.42 H new ATOM 0 HA VAL A 21 -5.577 2.403 1.054 1.00 0.34 H new ATOM 0 HB VAL A 21 -5.777 4.527 3.162 1.00 0.45 H new ATOM 0 HG11 VAL A 21 -4.450 5.846 1.445 1.00 2.15 H new ATOM 0 HG12 VAL A 21 -3.611 4.355 1.936 1.00 2.15 H new ATOM 0 HG13 VAL A 21 -4.472 4.421 0.380 1.00 2.15 H new ATOM 0 HG21 VAL A 21 -6.847 6.044 1.534 1.00 2.32 H new ATOM 0 HG22 VAL A 21 -7.043 4.675 0.413 1.00 2.32 H new ATOM 0 HG23 VAL A 21 -7.882 4.667 1.983 1.00 2.32 H new ATOM 289 N CYS A 22 -3.634 1.675 2.548 1.00 0.40 N ATOM 290 CA CYS A 22 -2.570 1.146 3.401 1.00 0.48 C ATOM 291 C CYS A 22 -1.783 2.289 4.069 1.00 0.57 C ATOM 292 O CYS A 22 -0.876 2.848 3.455 1.00 0.65 O ATOM 293 CB CYS A 22 -1.655 0.229 2.575 1.00 0.49 C ATOM 294 SG CYS A 22 -0.662 -0.925 3.554 1.00 0.56 S ATOM 0 H CYS A 22 -3.415 1.662 1.552 1.00 0.40 H new ATOM 0 HA CYS A 22 -3.012 0.555 4.203 1.00 0.48 H new ATOM 0 HB2 CYS A 22 -2.268 -0.341 1.877 1.00 0.49 H new ATOM 0 HB3 CYS A 22 -0.985 0.848 1.978 1.00 0.49 H new ATOM 299 N GLY A 23 -2.152 2.675 5.298 1.00 0.66 N ATOM 300 CA GLY A 23 -1.518 3.769 6.046 1.00 0.83 C ATOM 301 C GLY A 23 -0.011 3.569 6.300 1.00 0.68 C ATOM 302 O GLY A 23 0.509 2.471 6.127 1.00 0.58 O ATOM 0 H GLY A 23 -2.913 2.228 5.809 1.00 0.66 H new ATOM 0 HA2 GLY A 23 -1.662 4.700 5.498 1.00 0.83 H new ATOM 0 HA3 GLY A 23 -2.025 3.881 7.004 1.00 0.83 H new ATOM 306 N GLN A 24 0.718 4.620 6.708 1.00 0.71 N ATOM 307 CA GLN A 24 2.129 4.502 7.076 1.00 0.58 C ATOM 308 C GLN A 24 2.379 3.488 8.200 1.00 0.50 C ATOM 309 O GLN A 24 1.538 3.291 9.072 1.00 0.61 O ATOM 310 CB GLN A 24 2.720 5.854 7.507 1.00 0.75 C ATOM 311 CG GLN A 24 3.152 6.752 6.342 1.00 1.60 C ATOM 312 CD GLN A 24 2.043 7.688 5.876 1.00 2.51 C ATOM 313 OE1 GLN A 24 0.878 7.304 5.816 1.00 3.63 O ATOM 314 NE2 GLN A 24 2.401 8.932 5.566 1.00 3.43 N ATOM 0 H GLN A 24 0.345 5.566 6.790 1.00 0.71 H new ATOM 0 HA GLN A 24 2.624 4.147 6.172 1.00 0.58 H new ATOM 0 HB2 GLN A 24 1.981 6.386 8.106 1.00 0.75 H new ATOM 0 HB3 GLN A 24 3.581 5.673 8.150 1.00 0.75 H new ATOM 0 HG2 GLN A 24 4.016 7.343 6.646 1.00 1.60 H new ATOM 0 HG3 GLN A 24 3.470 6.128 5.507 1.00 1.60 H new ATOM 0 HE21 GLN A 24 3.380 9.212 5.629 1.00 3.43 H new ATOM 0 HE22 GLN A 24 1.696 9.606 5.266 1.00 3.43 H new ATOM 323 N GLY A 25 3.583 2.895 8.190 1.00 0.45 N ATOM 324 CA GLY A 25 3.999 1.824 9.093 1.00 0.54 C ATOM 325 C GLY A 25 3.591 0.448 8.551 1.00 0.55 C ATOM 326 O GLY A 25 3.863 -0.584 9.171 1.00 0.75 O ATOM 0 H GLY A 25 4.314 3.160 7.530 1.00 0.45 H new ATOM 0 HA2 GLY A 25 5.080 1.858 9.228 1.00 0.54 H new ATOM 0 HA3 GLY A 25 3.551 1.978 10.074 1.00 0.54 H new ATOM 330 N ASN A 26 2.952 0.450 7.383 1.00 0.46 N ATOM 331 CA ASN A 26 2.446 -0.683 6.642 1.00 0.40 C ATOM 332 C ASN A 26 2.913 -0.567 5.195 1.00 0.35 C ATOM 333 O ASN A 26 3.273 0.527 4.757 1.00 0.45 O ATOM 334 CB ASN A 26 0.908 -0.663 6.645 1.00 0.46 C ATOM 335 CG ASN A 26 0.251 -0.410 8.000 1.00 0.59 C ATOM 336 OD1 ASN A 26 0.314 0.668 8.573 1.00 1.34 O ATOM 337 ND2 ASN A 26 -0.423 -1.434 8.533 1.00 1.32 N ATOM 0 H ASN A 26 2.763 1.326 6.896 1.00 0.46 H new ATOM 0 HA ASN A 26 2.808 -1.603 7.100 1.00 0.40 H new ATOM 0 HB2 ASN A 26 0.572 0.106 5.950 1.00 0.46 H new ATOM 0 HB3 ASN A 26 0.550 -1.618 6.261 1.00 0.46 H new ATOM 0 HD21 ASN A 26 -0.894 -1.322 9.431 1.00 1.32 H new ATOM 0 HD22 ASN A 26 -0.466 -2.327 8.042 1.00 1.32 H new ATOM 344 N LYS A 27 2.877 -1.683 4.454 1.00 0.34 N ATOM 345 CA LYS A 27 3.247 -1.755 3.057 1.00 0.38 C ATOM 346 C LYS A 27 2.290 -2.735 2.353 1.00 0.34 C ATOM 347 O LYS A 27 1.888 -3.737 2.941 1.00 0.37 O ATOM 348 CB LYS A 27 4.748 -2.119 2.953 1.00 0.65 C ATOM 349 CG LYS A 27 5.016 -3.478 2.304 1.00 1.45 C ATOM 350 CD LYS A 27 6.432 -4.041 2.527 1.00 1.58 C ATOM 351 CE LYS A 27 6.545 -4.945 3.773 1.00 1.24 C ATOM 352 NZ LYS A 27 7.254 -6.212 3.483 1.00 2.55 N ATOM 0 H LYS A 27 2.579 -2.581 4.834 1.00 0.34 H new ATOM 0 HA LYS A 27 3.139 -0.799 2.544 1.00 0.38 H new ATOM 0 HB2 LYS A 27 5.259 -1.347 2.379 1.00 0.65 H new ATOM 0 HB3 LYS A 27 5.183 -2.113 3.953 1.00 0.65 H new ATOM 0 HG2 LYS A 27 4.292 -4.196 2.689 1.00 1.45 H new ATOM 0 HG3 LYS A 27 4.841 -3.392 1.232 1.00 1.45 H new ATOM 0 HD2 LYS A 27 6.731 -4.610 1.647 1.00 1.58 H new ATOM 0 HD3 LYS A 27 7.133 -3.212 2.624 1.00 1.58 H new ATOM 0 HE2 LYS A 27 7.072 -4.409 4.562 1.00 1.24 H new ATOM 0 HE3 LYS A 27 5.547 -5.167 4.150 1.00 1.24 H new ATOM 0 HZ1 LYS A 27 7.306 -6.787 4.348 1.00 2.55 H new ATOM 0 HZ2 LYS A 27 6.739 -6.738 2.749 1.00 2.55 H new ATOM 0 HZ3 LYS A 27 8.216 -6.003 3.148 1.00 2.55 H new ATOM 366 N CYS A 28 1.961 -2.467 1.090 1.00 0.36 N ATOM 367 CA CYS A 28 1.161 -3.289 0.199 1.00 0.32 C ATOM 368 C CYS A 28 2.094 -4.133 -0.654 1.00 0.32 C ATOM 369 O CYS A 28 3.032 -3.605 -1.260 1.00 0.45 O ATOM 370 CB CYS A 28 0.281 -2.403 -0.689 1.00 0.40 C ATOM 371 SG CYS A 28 -0.879 -3.329 -1.732 1.00 0.42 S ATOM 0 H CYS A 28 2.271 -1.608 0.636 1.00 0.36 H new ATOM 0 HA CYS A 28 0.509 -3.940 0.782 1.00 0.32 H new ATOM 0 HB2 CYS A 28 -0.282 -1.717 -0.056 1.00 0.40 H new ATOM 0 HB3 CYS A 28 0.922 -1.795 -1.327 1.00 0.40 H new ATOM 376 N ILE A 29 1.884 -5.451 -0.656 1.00 0.30 N ATOM 377 CA ILE A 29 2.575 -6.344 -1.570 1.00 0.32 C ATOM 378 C ILE A 29 1.609 -6.591 -2.739 1.00 0.33 C ATOM 379 O ILE A 29 0.530 -7.150 -2.540 1.00 0.37 O ATOM 380 CB ILE A 29 3.040 -7.596 -0.800 1.00 0.40 C ATOM 381 CG1 ILE A 29 4.173 -7.313 0.196 1.00 0.55 C ATOM 382 CG2 ILE A 29 3.508 -8.732 -1.715 1.00 0.47 C ATOM 383 CD1 ILE A 29 3.751 -6.467 1.394 1.00 1.66 C ATOM 0 H ILE A 29 1.233 -5.921 -0.026 1.00 0.30 H new ATOM 0 HA ILE A 29 3.493 -5.934 -1.991 1.00 0.32 H new ATOM 0 HB ILE A 29 2.145 -7.904 -0.260 1.00 0.40 H new ATOM 0 HG12 ILE A 29 4.571 -8.262 0.557 1.00 0.55 H new ATOM 0 HG13 ILE A 29 4.984 -6.805 -0.327 1.00 0.55 H new ATOM 0 HG21 ILE A 29 3.821 -9.582 -1.109 1.00 0.47 H new ATOM 0 HG22 ILE A 29 2.689 -9.034 -2.368 1.00 0.47 H new ATOM 0 HG23 ILE A 29 4.347 -8.389 -2.320 1.00 0.47 H new ATOM 0 HD11 ILE A 29 4.608 -6.312 2.050 1.00 1.66 H new ATOM 0 HD12 ILE A 29 3.381 -5.502 1.046 1.00 1.66 H new ATOM 0 HD13 ILE A 29 2.962 -6.981 1.943 1.00 1.66 H new ATOM 395 N LEU A 30 1.962 -6.125 -3.945 1.00 0.42 N ATOM 396 CA LEU A 30 1.192 -6.315 -5.170 1.00 0.53 C ATOM 397 C LEU A 30 1.327 -7.771 -5.624 1.00 0.62 C ATOM 398 O LEU A 30 2.055 -8.086 -6.566 1.00 1.31 O ATOM 399 CB LEU A 30 1.637 -5.308 -6.256 1.00 0.76 C ATOM 400 CG LEU A 30 0.536 -4.290 -6.585 1.00 0.72 C ATOM 401 CD1 LEU A 30 0.358 -3.278 -5.449 1.00 2.23 C ATOM 402 CD2 LEU A 30 0.850 -3.564 -7.901 1.00 1.86 C ATOM 0 H LEU A 30 2.818 -5.590 -4.093 1.00 0.42 H new ATOM 0 HA LEU A 30 0.136 -6.117 -4.984 1.00 0.53 H new ATOM 0 HB2 LEU A 30 2.529 -4.780 -5.917 1.00 0.76 H new ATOM 0 HB3 LEU A 30 1.912 -5.849 -7.161 1.00 0.76 H new ATOM 0 HG LEU A 30 -0.400 -4.837 -6.700 1.00 0.72 H new ATOM 0 HD11 LEU A 30 -0.428 -2.571 -5.712 1.00 2.23 H new ATOM 0 HD12 LEU A 30 0.083 -3.803 -4.534 1.00 2.23 H new ATOM 0 HD13 LEU A 30 1.293 -2.740 -5.292 1.00 2.23 H new ATOM 0 HD21 LEU A 30 0.059 -2.846 -8.118 1.00 1.86 H new ATOM 0 HD22 LEU A 30 1.801 -3.039 -7.809 1.00 1.86 H new ATOM 0 HD23 LEU A 30 0.913 -4.290 -8.711 1.00 1.86 H new ATOM 414 N GLY A 31 0.608 -8.662 -4.943 1.00 0.97 N ATOM 415 CA GLY A 31 0.626 -10.078 -5.261 1.00 1.06 C ATOM 416 C GLY A 31 1.883 -10.748 -4.715 1.00 2.06 C ATOM 417 O GLY A 31 2.931 -10.117 -4.582 1.00 3.01 O ATOM 0 H GLY A 31 0.001 -8.418 -4.160 1.00 0.97 H new ATOM 0 HA2 GLY A 31 -0.258 -10.559 -4.842 1.00 1.06 H new ATOM 0 HA3 GLY A 31 0.579 -10.212 -6.342 1.00 1.06 H new ATOM 421 N SER A 32 1.785 -12.035 -4.377 1.00 2.20 N ATOM 422 CA SER A 32 2.879 -12.767 -3.753 1.00 3.36 C ATOM 423 C SER A 32 2.842 -14.231 -4.185 1.00 3.76 C ATOM 424 O SER A 32 2.631 -15.101 -3.349 1.00 4.43 O ATOM 425 CB SER A 32 2.774 -12.621 -2.231 1.00 4.08 C ATOM 426 OG SER A 32 1.568 -13.196 -1.785 1.00 5.15 O ATOM 0 H SER A 32 0.946 -12.594 -4.529 1.00 2.20 H new ATOM 0 HA SER A 32 3.837 -12.357 -4.073 1.00 3.36 H new ATOM 0 HB2 SER A 32 3.621 -13.108 -1.749 1.00 4.08 H new ATOM 0 HB3 SER A 32 2.812 -11.568 -1.953 1.00 4.08 H new ATOM 0 HG SER A 32 1.211 -12.670 -1.039 1.00 5.15 H new ATOM 432 N ASP A 33 3.042 -14.466 -5.486 1.00 3.66 N ATOM 433 CA ASP A 33 3.072 -15.773 -6.144 1.00 4.08 C ATOM 434 C ASP A 33 1.652 -16.179 -6.552 1.00 3.37 C ATOM 435 O ASP A 33 1.065 -17.131 -6.044 1.00 3.79 O ATOM 436 CB ASP A 33 3.802 -16.838 -5.304 1.00 5.06 C ATOM 437 CG ASP A 33 4.296 -18.004 -6.151 1.00 5.12 C ATOM 438 OD1 ASP A 33 3.863 -18.100 -7.320 1.00 5.04 O ATOM 439 OD2 ASP A 33 5.143 -18.759 -5.625 1.00 6.05 O ATOM 0 H ASP A 33 3.196 -13.703 -6.145 1.00 3.66 H new ATOM 0 HA ASP A 33 3.664 -15.694 -7.056 1.00 4.08 H new ATOM 0 HB2 ASP A 33 4.648 -16.378 -4.794 1.00 5.06 H new ATOM 0 HB3 ASP A 33 3.130 -17.212 -4.532 1.00 5.06 H new ATOM 444 N GLY A 34 1.041 -15.370 -7.423 1.00 2.67 N ATOM 445 CA GLY A 34 -0.337 -15.550 -7.864 1.00 2.34 C ATOM 446 C GLY A 34 -1.384 -15.099 -6.838 1.00 1.93 C ATOM 447 O GLY A 34 -2.524 -14.831 -7.217 1.00 1.89 O ATOM 0 H GLY A 34 1.500 -14.562 -7.845 1.00 2.67 H new ATOM 0 HA2 GLY A 34 -0.487 -14.994 -8.789 1.00 2.34 H new ATOM 0 HA3 GLY A 34 -0.499 -16.603 -8.095 1.00 2.34 H new ATOM 451 N GLU A 35 -0.968 -14.845 -5.590 1.00 1.86 N ATOM 452 CA GLU A 35 -1.777 -14.118 -4.625 1.00 1.49 C ATOM 453 C GLU A 35 -2.057 -12.693 -5.115 1.00 1.35 C ATOM 454 O GLU A 35 -1.494 -12.197 -6.087 1.00 1.61 O ATOM 455 CB GLU A 35 -1.084 -14.121 -3.256 1.00 1.59 C ATOM 456 CG GLU A 35 -1.550 -15.298 -2.387 1.00 1.75 C ATOM 457 CD GLU A 35 -0.406 -15.951 -1.624 1.00 2.38 C ATOM 458 OE1 GLU A 35 0.238 -16.830 -2.231 1.00 2.98 O ATOM 459 OE2 GLU A 35 -0.210 -15.580 -0.448 1.00 3.52 O ATOM 0 H GLU A 35 -0.061 -15.141 -5.229 1.00 1.86 H new ATOM 0 HA GLU A 35 -2.740 -14.617 -4.519 1.00 1.49 H new ATOM 0 HB2 GLU A 35 -0.004 -14.176 -3.395 1.00 1.59 H new ATOM 0 HB3 GLU A 35 -1.292 -13.183 -2.741 1.00 1.59 H new ATOM 0 HG2 GLU A 35 -2.301 -14.947 -1.679 1.00 1.75 H new ATOM 0 HG3 GLU A 35 -2.032 -16.043 -3.020 1.00 1.75 H new ATOM 466 N LYS A 36 -3.074 -12.104 -4.500 1.00 1.02 N ATOM 467 CA LYS A 36 -3.624 -10.784 -4.758 1.00 0.94 C ATOM 468 C LYS A 36 -2.829 -9.757 -3.936 1.00 0.78 C ATOM 469 O LYS A 36 -1.937 -10.124 -3.173 1.00 0.78 O ATOM 470 CB LYS A 36 -5.149 -10.797 -4.463 1.00 0.96 C ATOM 471 CG LYS A 36 -5.921 -11.863 -5.275 1.00 1.18 C ATOM 472 CD LYS A 36 -5.957 -11.582 -6.790 1.00 2.90 C ATOM 473 CE LYS A 36 -7.235 -10.831 -7.197 1.00 3.64 C ATOM 474 NZ LYS A 36 -7.156 -10.325 -8.584 1.00 5.16 N ATOM 0 H LYS A 36 -3.574 -12.577 -3.748 1.00 1.02 H new ATOM 0 HA LYS A 36 -3.524 -10.496 -5.804 1.00 0.94 H new ATOM 0 HB2 LYS A 36 -5.305 -10.978 -3.399 1.00 0.96 H new ATOM 0 HB3 LYS A 36 -5.563 -9.813 -4.683 1.00 0.96 H new ATOM 0 HG2 LYS A 36 -5.463 -12.838 -5.106 1.00 1.18 H new ATOM 0 HG3 LYS A 36 -6.943 -11.922 -4.901 1.00 1.18 H new ATOM 0 HD2 LYS A 36 -5.084 -10.994 -7.072 1.00 2.90 H new ATOM 0 HD3 LYS A 36 -5.898 -12.523 -7.337 1.00 2.90 H new ATOM 0 HE2 LYS A 36 -8.093 -11.496 -7.101 1.00 3.64 H new ATOM 0 HE3 LYS A 36 -7.400 -9.997 -6.515 1.00 3.64 H new ATOM 0 HZ1 LYS A 36 -8.036 -9.824 -8.822 1.00 5.16 H new ATOM 0 HZ2 LYS A 36 -6.352 -9.671 -8.670 1.00 5.16 H new ATOM 0 HZ3 LYS A 36 -7.024 -11.123 -9.238 1.00 5.16 H new ATOM 488 N ASN A 37 -3.162 -8.475 -4.085 1.00 0.76 N ATOM 489 CA ASN A 37 -2.739 -7.429 -3.148 1.00 0.50 C ATOM 490 C ASN A 37 -2.863 -7.839 -1.668 1.00 0.46 C ATOM 491 O ASN A 37 -3.695 -8.676 -1.327 1.00 0.88 O ATOM 492 CB ASN A 37 -3.523 -6.136 -3.408 1.00 0.48 C ATOM 493 CG ASN A 37 -2.993 -5.409 -4.640 1.00 0.84 C ATOM 494 OD1 ASN A 37 -2.685 -6.035 -5.650 1.00 1.76 O ATOM 495 ND2 ASN A 37 -2.857 -4.089 -4.575 1.00 0.99 N ATOM 0 H ASN A 37 -3.732 -8.130 -4.857 1.00 0.76 H new ATOM 0 HA ASN A 37 -1.677 -7.264 -3.332 1.00 0.50 H new ATOM 0 HB2 ASN A 37 -4.579 -6.369 -3.546 1.00 0.48 H new ATOM 0 HB3 ASN A 37 -3.452 -5.483 -2.538 1.00 0.48 H new ATOM 0 HD21 ASN A 37 -2.490 -3.574 -5.375 1.00 0.99 H new ATOM 0 HD22 ASN A 37 -3.120 -3.590 -3.725 1.00 0.99 H new ATOM 502 N GLN A 38 -1.980 -7.287 -0.818 1.00 0.32 N ATOM 503 CA GLN A 38 -1.940 -7.548 0.621 1.00 0.28 C ATOM 504 C GLN A 38 -1.195 -6.445 1.378 1.00 0.25 C ATOM 505 O GLN A 38 0.037 -6.389 1.329 1.00 0.51 O ATOM 506 CB GLN A 38 -1.309 -8.912 0.922 1.00 0.35 C ATOM 507 CG GLN A 38 -0.239 -9.366 -0.071 1.00 1.17 C ATOM 508 CD GLN A 38 0.758 -10.314 0.585 1.00 1.73 C ATOM 509 OE1 GLN A 38 0.743 -11.510 0.348 1.00 1.95 O ATOM 510 NE2 GLN A 38 1.636 -9.798 1.441 1.00 3.21 N ATOM 0 H GLN A 38 -1.260 -6.633 -1.125 1.00 0.32 H new ATOM 0 HA GLN A 38 -2.973 -7.558 0.968 1.00 0.28 H new ATOM 0 HB2 GLN A 38 -0.867 -8.879 1.918 1.00 0.35 H new ATOM 0 HB3 GLN A 38 -2.099 -9.662 0.949 1.00 0.35 H new ATOM 0 HG2 GLN A 38 -0.713 -9.862 -0.918 1.00 1.17 H new ATOM 0 HG3 GLN A 38 0.287 -8.496 -0.465 1.00 1.17 H new ATOM 0 HE21 GLN A 38 1.636 -8.795 1.629 1.00 3.21 H new ATOM 0 HE22 GLN A 38 2.309 -10.405 1.909 1.00 3.21 H new ATOM 519 N CYS A 39 -1.935 -5.587 2.085 1.00 0.32 N ATOM 520 CA CYS A 39 -1.406 -4.544 2.955 1.00 0.27 C ATOM 521 C CYS A 39 -1.022 -5.153 4.295 1.00 0.35 C ATOM 522 O CYS A 39 -1.882 -5.404 5.136 1.00 0.50 O ATOM 523 CB CYS A 39 -2.447 -3.435 3.156 1.00 0.32 C ATOM 524 SG CYS A 39 -2.066 -2.200 4.425 1.00 0.42 S ATOM 0 H CYS A 39 -2.955 -5.604 2.064 1.00 0.32 H new ATOM 0 HA CYS A 39 -0.523 -4.104 2.491 1.00 0.27 H new ATOM 0 HB2 CYS A 39 -2.585 -2.919 2.206 1.00 0.32 H new ATOM 0 HB3 CYS A 39 -3.400 -3.901 3.407 1.00 0.32 H new ATOM 529 N VAL A 40 0.273 -5.410 4.484 1.00 0.38 N ATOM 530 CA VAL A 40 0.820 -5.941 5.724 1.00 0.51 C ATOM 531 C VAL A 40 1.594 -4.836 6.435 1.00 0.43 C ATOM 532 O VAL A 40 1.713 -3.726 5.923 1.00 0.56 O ATOM 533 CB VAL A 40 1.656 -7.207 5.446 1.00 0.73 C ATOM 534 CG1 VAL A 40 0.944 -8.112 4.432 1.00 0.78 C ATOM 535 CG2 VAL A 40 3.065 -6.909 4.921 1.00 0.81 C ATOM 0 H VAL A 40 0.979 -5.251 3.765 1.00 0.38 H new ATOM 0 HA VAL A 40 0.022 -6.259 6.394 1.00 0.51 H new ATOM 0 HB VAL A 40 1.758 -7.705 6.410 1.00 0.73 H new ATOM 0 HG11 VAL A 40 1.549 -9.000 4.249 1.00 0.78 H new ATOM 0 HG12 VAL A 40 -0.026 -8.410 4.829 1.00 0.78 H new ATOM 0 HG13 VAL A 40 0.803 -7.570 3.497 1.00 0.78 H new ATOM 0 HG21 VAL A 40 3.595 -7.846 4.748 1.00 0.81 H new ATOM 0 HG22 VAL A 40 2.995 -6.354 3.986 1.00 0.81 H new ATOM 0 HG23 VAL A 40 3.609 -6.315 5.656 1.00 0.81 H new ATOM 545 N THR A 41 2.107 -5.115 7.629 1.00 0.41 N ATOM 546 CA THR A 41 2.847 -4.139 8.406 1.00 0.40 C ATOM 547 C THR A 41 4.246 -3.925 7.801 1.00 0.48 C ATOM 548 O THR A 41 4.628 -4.594 6.838 1.00 0.84 O ATOM 549 CB THR A 41 2.926 -4.643 9.857 1.00 0.61 C ATOM 550 OG1 THR A 41 2.015 -5.711 10.067 1.00 2.31 O ATOM 551 CG2 THR A 41 2.584 -3.525 10.842 1.00 1.91 C ATOM 0 H THR A 41 2.019 -6.025 8.081 1.00 0.41 H new ATOM 0 HA THR A 41 2.342 -3.173 8.390 1.00 0.40 H new ATOM 0 HB THR A 41 3.947 -4.984 10.025 1.00 0.61 H new ATOM 0 HG1 THR A 41 2.081 -6.019 10.995 1.00 2.31 H new ATOM 0 HG21 THR A 41 2.647 -3.906 11.861 1.00 1.91 H new ATOM 0 HG22 THR A 41 3.289 -2.703 10.718 1.00 1.91 H new ATOM 0 HG23 THR A 41 1.572 -3.168 10.650 1.00 1.91 H new ATOM 559 N GLY A 42 5.038 -3.027 8.388 1.00 0.53 N ATOM 560 CA GLY A 42 6.398 -2.776 7.938 1.00 0.71 C ATOM 561 C GLY A 42 6.384 -1.612 6.958 1.00 0.97 C ATOM 562 O GLY A 42 5.355 -1.319 6.360 1.00 2.19 O ATOM 0 H GLY A 42 4.752 -2.458 9.185 1.00 0.53 H new ATOM 0 HA2 GLY A 42 7.040 -2.546 8.788 1.00 0.71 H new ATOM 0 HA3 GLY A 42 6.808 -3.666 7.461 1.00 0.71 H new ATOM 566 N GLU A 43 7.507 -0.913 6.820 1.00 1.14 N ATOM 567 CA GLU A 43 7.559 0.313 6.055 1.00 1.08 C ATOM 568 C GLU A 43 7.685 -0.008 4.563 1.00 1.05 C ATOM 569 O GLU A 43 7.967 -1.145 4.175 1.00 1.47 O ATOM 570 CB GLU A 43 8.688 1.199 6.618 1.00 1.31 C ATOM 571 CG GLU A 43 8.746 2.625 6.048 1.00 1.96 C ATOM 572 CD GLU A 43 9.697 3.515 6.842 1.00 2.35 C ATOM 573 OE1 GLU A 43 10.704 2.968 7.342 1.00 3.48 O ATOM 574 OE2 GLU A 43 9.390 4.722 6.938 1.00 2.75 O ATOM 0 H GLU A 43 8.398 -1.185 7.236 1.00 1.14 H new ATOM 0 HA GLU A 43 6.636 0.885 6.150 1.00 1.08 H new ATOM 0 HB2 GLU A 43 8.574 1.262 7.700 1.00 1.31 H new ATOM 0 HB3 GLU A 43 9.643 0.709 6.426 1.00 1.31 H new ATOM 0 HG2 GLU A 43 9.067 2.587 5.007 1.00 1.96 H new ATOM 0 HG3 GLU A 43 7.747 3.061 6.058 1.00 1.96 H new ATOM 581 N GLY A 44 7.447 1.003 3.731 1.00 0.97 N ATOM 582 CA GLY A 44 7.493 0.920 2.282 1.00 0.89 C ATOM 583 C GLY A 44 7.563 2.327 1.697 1.00 0.80 C ATOM 584 O GLY A 44 7.590 3.299 2.453 1.00 0.88 O ATOM 0 H GLY A 44 7.208 1.937 4.065 1.00 0.97 H new ATOM 0 HA2 GLY A 44 8.360 0.340 1.967 1.00 0.89 H new ATOM 0 HA3 GLY A 44 6.610 0.402 1.908 1.00 0.89 H new ATOM 588 N THR A 45 7.594 2.439 0.366 1.00 0.74 N ATOM 589 CA THR A 45 7.721 3.724 -0.326 1.00 0.67 C ATOM 590 C THR A 45 6.324 4.283 -0.671 1.00 0.51 C ATOM 591 O THR A 45 5.401 3.500 -0.889 1.00 0.42 O ATOM 592 CB THR A 45 8.655 3.552 -1.544 1.00 0.78 C ATOM 593 OG1 THR A 45 9.180 4.795 -1.954 1.00 1.94 O ATOM 594 CG2 THR A 45 8.003 2.883 -2.755 1.00 1.82 C ATOM 0 H THR A 45 7.532 1.639 -0.263 1.00 0.74 H new ATOM 0 HA THR A 45 8.183 4.472 0.318 1.00 0.67 H new ATOM 0 HB THR A 45 9.444 2.887 -1.192 1.00 0.78 H new ATOM 0 HG1 THR A 45 9.770 4.663 -2.725 1.00 1.94 H new ATOM 0 HG21 THR A 45 8.731 2.803 -3.562 1.00 1.82 H new ATOM 0 HG22 THR A 45 7.658 1.887 -2.478 1.00 1.82 H new ATOM 0 HG23 THR A 45 7.155 3.481 -3.089 1.00 1.82 H new ATOM 602 N PRO A 46 6.112 5.609 -0.713 1.00 0.62 N ATOM 603 CA PRO A 46 4.832 6.164 -1.137 1.00 0.59 C ATOM 604 C PRO A 46 4.647 6.032 -2.656 1.00 0.60 C ATOM 605 O PRO A 46 5.557 5.611 -3.371 1.00 1.10 O ATOM 606 CB PRO A 46 4.827 7.612 -0.635 1.00 0.75 C ATOM 607 CG PRO A 46 6.304 7.984 -0.465 1.00 0.81 C ATOM 608 CD PRO A 46 7.050 6.653 -0.335 1.00 0.85 C ATOM 0 HA PRO A 46 3.982 5.625 -0.719 1.00 0.59 H new ATOM 0 HB2 PRO A 46 4.334 8.274 -1.347 1.00 0.75 H new ATOM 0 HB3 PRO A 46 4.288 7.700 0.308 1.00 0.75 H new ATOM 0 HG2 PRO A 46 6.666 8.554 -1.320 1.00 0.81 H new ATOM 0 HG3 PRO A 46 6.453 8.605 0.418 1.00 0.81 H new ATOM 0 HD2 PRO A 46 7.928 6.637 -0.981 1.00 0.85 H new ATOM 0 HD3 PRO A 46 7.403 6.505 0.686 1.00 0.85 H new ATOM 616 N LYS A 47 3.452 6.379 -3.155 1.00 0.62 N ATOM 617 CA LYS A 47 3.131 6.371 -4.580 1.00 0.62 C ATOM 618 C LYS A 47 3.109 7.814 -5.093 1.00 0.78 C ATOM 619 O LYS A 47 2.466 8.656 -4.467 1.00 0.82 O ATOM 620 CB LYS A 47 1.761 5.700 -4.825 1.00 0.57 C ATOM 621 CG LYS A 47 1.833 4.542 -5.838 1.00 1.14 C ATOM 622 CD LYS A 47 0.685 4.532 -6.847 1.00 0.74 C ATOM 623 CE LYS A 47 0.976 5.500 -8.003 1.00 1.43 C ATOM 624 NZ LYS A 47 -0.259 6.102 -8.539 1.00 2.23 N ATOM 0 H LYS A 47 2.673 6.677 -2.567 1.00 0.62 H new ATOM 0 HA LYS A 47 3.889 5.800 -5.116 1.00 0.62 H new ATOM 0 HB2 LYS A 47 1.372 5.324 -3.879 1.00 0.57 H new ATOM 0 HB3 LYS A 47 1.055 6.448 -5.186 1.00 0.57 H new ATOM 0 HG2 LYS A 47 2.778 4.602 -6.378 1.00 1.14 H new ATOM 0 HG3 LYS A 47 1.835 3.597 -5.295 1.00 1.14 H new ATOM 0 HD2 LYS A 47 0.544 3.524 -7.236 1.00 0.74 H new ATOM 0 HD3 LYS A 47 -0.244 4.816 -6.352 1.00 0.74 H new ATOM 0 HE2 LYS A 47 1.644 6.289 -7.657 1.00 1.43 H new ATOM 0 HE3 LYS A 47 1.496 4.968 -8.800 1.00 1.43 H new ATOM 0 HZ1 LYS A 47 -0.020 6.749 -9.317 1.00 2.23 H new ATOM 0 HZ2 LYS A 47 -0.886 5.351 -8.893 1.00 2.23 H new ATOM 0 HZ3 LYS A 47 -0.743 6.631 -7.785 1.00 2.23 H new ATOM 638 N PRO A 48 3.766 8.125 -6.223 1.00 1.12 N ATOM 639 CA PRO A 48 3.680 9.449 -6.806 1.00 1.43 C ATOM 640 C PRO A 48 2.294 9.685 -7.420 1.00 1.61 C ATOM 641 O PRO A 48 1.626 8.756 -7.884 1.00 1.71 O ATOM 642 CB PRO A 48 4.810 9.532 -7.836 1.00 1.85 C ATOM 643 CG PRO A 48 5.120 8.076 -8.196 1.00 1.83 C ATOM 644 CD PRO A 48 4.646 7.258 -6.990 1.00 1.35 C ATOM 0 HA PRO A 48 3.798 10.234 -6.060 1.00 1.43 H new ATOM 0 HB2 PRO A 48 4.503 10.100 -8.714 1.00 1.85 H new ATOM 0 HB3 PRO A 48 5.686 10.032 -7.423 1.00 1.85 H new ATOM 0 HG2 PRO A 48 4.600 7.775 -9.105 1.00 1.83 H new ATOM 0 HG3 PRO A 48 6.185 7.932 -8.376 1.00 1.83 H new ATOM 0 HD2 PRO A 48 4.120 6.360 -7.313 1.00 1.35 H new ATOM 0 HD3 PRO A 48 5.492 6.932 -6.386 1.00 1.35 H new ATOM 652 N GLN A 49 1.869 10.950 -7.413 1.00 1.82 N ATOM 653 CA GLN A 49 0.644 11.403 -8.052 1.00 2.19 C ATOM 654 C GLN A 49 0.816 11.398 -9.573 1.00 2.48 C ATOM 655 O GLN A 49 1.935 11.491 -10.076 1.00 2.64 O ATOM 656 CB GLN A 49 0.275 12.799 -7.517 1.00 2.59 C ATOM 657 CG GLN A 49 -0.832 12.712 -6.458 1.00 3.97 C ATOM 658 CD GLN A 49 -2.180 12.407 -7.104 1.00 5.15 C ATOM 659 OE1 GLN A 49 -2.690 11.297 -7.001 1.00 6.06 O ATOM 660 NE2 GLN A 49 -2.746 13.378 -7.813 1.00 5.88 N ATOM 0 H GLN A 49 2.383 11.700 -6.951 1.00 1.82 H new ATOM 0 HA GLN A 49 -0.176 10.725 -7.815 1.00 2.19 H new ATOM 0 HB2 GLN A 49 1.158 13.271 -7.086 1.00 2.59 H new ATOM 0 HB3 GLN A 49 -0.055 13.432 -8.341 1.00 2.59 H new ATOM 0 HG2 GLN A 49 -0.587 11.935 -5.733 1.00 3.97 H new ATOM 0 HG3 GLN A 49 -0.891 13.652 -5.910 1.00 3.97 H new ATOM 0 HE21 GLN A 49 -2.295 14.291 -7.879 1.00 5.88 H new ATOM 0 HE22 GLN A 49 -3.631 13.211 -8.292 1.00 5.88 H new ATOM 669 N SER A 50 -0.303 11.277 -10.293 1.00 2.79 N ATOM 670 CA SER A 50 -0.358 11.308 -11.749 1.00 3.26 C ATOM 671 C SER A 50 -1.005 12.626 -12.177 1.00 4.27 C ATOM 672 O SER A 50 -1.718 13.237 -11.380 1.00 5.41 O ATOM 673 CB SER A 50 -1.167 10.103 -12.248 1.00 4.05 C ATOM 674 OG SER A 50 -0.678 9.649 -13.494 1.00 4.18 O ATOM 0 H SER A 50 -1.219 11.151 -9.862 1.00 2.79 H new ATOM 0 HA SER A 50 0.641 11.247 -12.181 1.00 3.26 H new ATOM 0 HB2 SER A 50 -1.115 9.297 -11.517 1.00 4.05 H new ATOM 0 HB3 SER A 50 -2.217 10.379 -12.344 1.00 4.05 H new ATOM 0 HG SER A 50 -1.207 8.880 -13.792 1.00 4.18 H new ATOM 680 N HIS A 51 -0.767 13.051 -13.418 1.00 4.56 N ATOM 681 CA HIS A 51 -1.323 14.257 -14.000 1.00 5.96 C ATOM 682 C HIS A 51 -1.090 14.155 -15.503 1.00 6.40 C ATOM 683 O HIS A 51 0.076 14.015 -15.871 1.00 6.22 O ATOM 684 CB HIS A 51 -0.636 15.493 -13.404 1.00 6.85 C ATOM 685 CG HIS A 51 -1.113 16.803 -13.978 1.00 8.32 C ATOM 686 ND1 HIS A 51 -0.315 17.880 -14.293 1.00 9.38 N ATOM 687 CD2 HIS A 51 -2.412 17.167 -14.220 1.00 9.42 C ATOM 688 CE1 HIS A 51 -1.121 18.872 -14.710 1.00 10.84 C ATOM 689 NE2 HIS A 51 -2.407 18.488 -14.678 1.00 10.91 N ATOM 0 H HIS A 51 -0.160 12.543 -14.062 1.00 4.56 H new ATOM 0 HA HIS A 51 -2.387 14.358 -13.788 1.00 5.96 H new ATOM 0 HB2 HIS A 51 -0.799 15.501 -12.326 1.00 6.85 H new ATOM 0 HB3 HIS A 51 0.439 15.409 -13.563 1.00 6.85 H new ATOM 0 HD2 HIS A 51 -3.284 16.545 -14.082 1.00 9.42 H new ATOM 0 HE1 HIS A 51 -0.780 19.846 -15.028 1.00 10.84 H new ATOM 0 HE2 HIS A 51 -3.219 19.049 -14.936 1.00 10.91 H new TER 697 HIS A 51