USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 463 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 44 GLN : amide:sc= 0.114 X(o=0.2,f=0.14!) USER MOD Set 1.2: A 58 TYR OH : rot 180:sc= 0.0909 USER MOD Single : A 1 PHE N :NH3+ 148:sc= 0.019 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.245 K(o=-0.24,f=-3.2!) USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 5 HIS : no HE2:sc= -0.213 K(o=-0.21,f=-3.7!) USER MOD Single : A 9 SER OG : rot -76:sc= 0.00628 USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.227 F(o=-1.2,f=-0.23) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 147:sc= -0.089 (180deg=-0.325) USER MOD Single : A 30 THR OG1 : rot -7:sc= 0.639 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD Single : A 57 ASN : amide:sc= -0.172 X(o=-0.17,f=0) USER MOD Single : A 60 ASN : amide:sc= -0.284 K(o=-0.28,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -19.754 -1.553 -11.234 1.00 4.65 N ATOM 2 CA PHE A 1 -18.960 -1.287 -10.000 1.00 4.11 C ATOM 3 C PHE A 1 -18.975 0.210 -9.677 1.00 3.83 C ATOM 4 O PHE A 1 -18.975 1.043 -10.564 1.00 3.99 O ATOM 5 CB PHE A 1 -17.542 -1.748 -10.333 1.00 4.01 C ATOM 6 CG PHE A 1 -16.682 -1.654 -9.097 1.00 3.74 C ATOM 7 CD1 PHE A 1 -16.003 -0.465 -8.806 1.00 3.61 C ATOM 8 CD2 PHE A 1 -16.569 -2.753 -8.237 1.00 4.02 C ATOM 9 CE1 PHE A 1 -15.209 -0.376 -7.657 1.00 3.71 C ATOM 10 CE2 PHE A 1 -15.775 -2.664 -7.088 1.00 4.07 C ATOM 11 CZ PHE A 1 -15.095 -1.475 -6.798 1.00 3.89 C ATOM 0 H1 PHE A 1 -19.342 -2.359 -11.745 1.00 4.65 H new ATOM 0 H2 PHE A 1 -20.736 -1.774 -10.974 1.00 4.65 H new ATOM 0 H3 PHE A 1 -19.739 -0.711 -11.845 1.00 4.65 H new ATOM 0 HA PHE A 1 -19.362 -1.806 -9.130 1.00 4.11 H new ATOM 0 HB2 PHE A 1 -17.558 -2.774 -10.701 1.00 4.01 H new ATOM 0 HB3 PHE A 1 -17.124 -1.131 -11.128 1.00 4.01 H new ATOM 0 HD1 PHE A 1 -16.092 0.384 -9.468 1.00 3.61 H new ATOM 0 HD2 PHE A 1 -17.095 -3.670 -8.460 1.00 4.02 H new ATOM 0 HE1 PHE A 1 -14.684 0.541 -7.433 1.00 3.71 H new ATOM 0 HE2 PHE A 1 -15.687 -3.512 -6.425 1.00 4.07 H new ATOM 0 HZ PHE A 1 -14.482 -1.406 -5.911 1.00 3.89 H new ATOM 23 N VAL A 2 -18.996 0.555 -8.414 1.00 3.54 N ATOM 24 CA VAL A 2 -19.023 1.984 -8.020 1.00 3.29 C ATOM 25 C VAL A 2 -17.948 2.291 -6.975 1.00 2.82 C ATOM 26 O VAL A 2 -17.433 1.411 -6.312 1.00 2.82 O ATOM 27 CB VAL A 2 -20.416 2.218 -7.435 1.00 3.58 C ATOM 28 CG1 VAL A 2 -21.472 1.989 -8.517 1.00 4.16 C ATOM 29 CG2 VAL A 2 -20.666 1.252 -6.269 1.00 3.64 C ATOM 0 H VAL A 2 -18.995 -0.104 -7.636 1.00 3.54 H new ATOM 0 HA VAL A 2 -18.820 2.634 -8.871 1.00 3.29 H new ATOM 0 HB VAL A 2 -20.479 3.244 -7.071 1.00 3.58 H new ATOM 0 HG11 VAL A 2 -22.464 2.156 -8.098 1.00 4.16 H new ATOM 0 HG12 VAL A 2 -21.305 2.682 -9.341 1.00 4.16 H new ATOM 0 HG13 VAL A 2 -21.401 0.965 -8.884 1.00 4.16 H new ATOM 0 HG21 VAL A 2 -21.661 1.426 -5.859 1.00 3.64 H new ATOM 0 HG22 VAL A 2 -20.596 0.225 -6.626 1.00 3.64 H new ATOM 0 HG23 VAL A 2 -19.919 1.418 -5.493 1.00 3.64 H new ATOM 39 N ASN A 3 -17.624 3.545 -6.827 1.00 2.55 N ATOM 40 CA ASN A 3 -16.600 3.964 -5.830 1.00 2.20 C ATOM 41 C ASN A 3 -16.906 5.406 -5.419 1.00 1.96 C ATOM 42 O ASN A 3 -16.493 6.350 -6.066 1.00 2.06 O ATOM 43 CB ASN A 3 -15.262 3.870 -6.569 1.00 2.31 C ATOM 44 CG ASN A 3 -14.108 4.032 -5.577 1.00 2.76 C ATOM 45 OD1 ASN A 3 -14.282 4.574 -4.504 1.00 3.19 O ATOM 46 ND2 ASN A 3 -12.926 3.575 -5.893 1.00 3.31 N ATOM 0 H ASN A 3 -18.033 4.310 -7.364 1.00 2.55 H new ATOM 0 HA ASN A 3 -16.586 3.352 -4.928 1.00 2.20 H new ATOM 0 HB2 ASN A 3 -15.184 2.909 -7.078 1.00 2.31 H new ATOM 0 HB3 ASN A 3 -15.205 4.642 -7.336 1.00 2.31 H new ATOM 0 HD21 ASN A 3 -12.150 3.673 -5.239 1.00 3.31 H new ATOM 0 HD22 ASN A 3 -12.779 3.120 -6.794 1.00 3.31 H new ATOM 53 N GLN A 4 -17.666 5.571 -4.367 1.00 1.80 N ATOM 54 CA GLN A 4 -18.058 6.941 -3.919 1.00 1.63 C ATOM 55 C GLN A 4 -16.938 7.613 -3.126 1.00 1.33 C ATOM 56 O GLN A 4 -15.979 6.987 -2.717 1.00 1.28 O ATOM 57 CB GLN A 4 -19.284 6.740 -3.029 1.00 1.77 C ATOM 58 CG GLN A 4 -20.407 6.073 -3.834 1.00 2.12 C ATOM 59 CD GLN A 4 -21.637 5.871 -2.940 1.00 2.39 C ATOM 60 OE1 GLN A 4 -21.691 6.365 -1.830 1.00 2.69 O ATOM 61 NE2 GLN A 4 -22.638 5.159 -3.382 1.00 2.99 N ATOM 0 H GLN A 4 -18.034 4.811 -3.796 1.00 1.80 H new ATOM 0 HA GLN A 4 -18.263 7.589 -4.771 1.00 1.63 H new ATOM 0 HB2 GLN A 4 -19.024 6.122 -2.170 1.00 1.77 H new ATOM 0 HB3 GLN A 4 -19.624 7.700 -2.640 1.00 1.77 H new ATOM 0 HG2 GLN A 4 -20.668 6.691 -4.693 1.00 2.12 H new ATOM 0 HG3 GLN A 4 -20.067 5.113 -4.223 1.00 2.12 H new ATOM 0 HE21 GLN A 4 -22.596 4.743 -4.312 1.00 2.99 H new ATOM 0 HE22 GLN A 4 -23.462 5.019 -2.797 1.00 2.99 H new ATOM 70 N HIS A 5 -17.064 8.896 -2.921 1.00 1.23 N ATOM 71 CA HIS A 5 -16.024 9.660 -2.167 1.00 1.02 C ATOM 72 C HIS A 5 -16.119 9.371 -0.666 1.00 0.99 C ATOM 73 O HIS A 5 -17.140 8.932 -0.171 1.00 1.10 O ATOM 74 CB HIS A 5 -16.341 11.135 -2.435 1.00 1.09 C ATOM 75 CG HIS A 5 -16.258 11.419 -3.911 1.00 1.18 C ATOM 76 ND1 HIS A 5 -15.080 11.816 -4.523 1.00 1.08 N ATOM 77 CD2 HIS A 5 -17.201 11.370 -4.908 1.00 1.56 C ATOM 78 CE1 HIS A 5 -15.342 11.989 -5.832 1.00 1.19 C ATOM 79 NE2 HIS A 5 -16.621 11.730 -6.120 1.00 1.50 N ATOM 0 H HIS A 5 -17.852 9.456 -3.247 1.00 1.23 H new ATOM 0 HA HIS A 5 -15.017 9.386 -2.481 1.00 1.02 H new ATOM 0 HB2 HIS A 5 -17.338 11.374 -2.066 1.00 1.09 H new ATOM 0 HB3 HIS A 5 -15.640 11.770 -1.894 1.00 1.09 H new ATOM 0 HD1 HIS A 5 -14.179 11.952 -4.065 1.00 1.08 H new ATOM 0 HD2 HIS A 5 -18.236 11.094 -4.772 1.00 1.56 H new ATOM 0 HE1 HIS A 5 -14.608 12.299 -6.561 1.00 1.19 H new ATOM 87 N LEU A 6 -15.060 9.629 0.057 1.00 0.97 N ATOM 88 CA LEU A 6 -15.065 9.393 1.526 1.00 1.05 C ATOM 89 C LEU A 6 -15.389 10.698 2.258 1.00 1.12 C ATOM 90 O LEU A 6 -14.504 11.447 2.626 1.00 1.57 O ATOM 91 CB LEU A 6 -13.644 8.935 1.851 1.00 1.22 C ATOM 92 CG LEU A 6 -13.485 7.459 1.490 1.00 1.33 C ATOM 93 CD1 LEU A 6 -12.003 7.143 1.278 1.00 1.83 C ATOM 94 CD2 LEU A 6 -14.027 6.595 2.630 1.00 1.84 C ATOM 0 H LEU A 6 -14.184 9.997 -0.315 1.00 0.97 H new ATOM 0 HA LEU A 6 -15.810 8.659 1.832 1.00 1.05 H new ATOM 0 HB2 LEU A 6 -12.922 9.535 1.297 1.00 1.22 H new ATOM 0 HB3 LEU A 6 -13.436 9.085 2.910 1.00 1.22 H new ATOM 0 HG LEU A 6 -14.039 7.248 0.575 1.00 1.33 H new ATOM 0 HD11 LEU A 6 -11.889 6.090 1.020 1.00 1.83 H new ATOM 0 HD12 LEU A 6 -11.612 7.759 0.468 1.00 1.83 H new ATOM 0 HD13 LEU A 6 -11.451 7.354 2.194 1.00 1.83 H new ATOM 0 HD21 LEU A 6 -13.914 5.542 2.374 1.00 1.84 H new ATOM 0 HD22 LEU A 6 -13.472 6.808 3.543 1.00 1.84 H new ATOM 0 HD23 LEU A 6 -15.082 6.819 2.786 1.00 1.84 H new ATOM 106 N CYS A 7 -16.649 10.979 2.459 1.00 1.04 N ATOM 107 CA CYS A 7 -17.041 12.241 3.158 1.00 1.19 C ATOM 108 C CYS A 7 -18.362 12.045 3.904 1.00 1.16 C ATOM 109 O CYS A 7 -18.911 10.960 3.944 1.00 1.02 O ATOM 110 CB CYS A 7 -17.211 13.277 2.040 1.00 1.38 C ATOM 111 SG CYS A 7 -15.791 14.403 2.007 1.00 1.25 S ATOM 0 H CYS A 7 -17.428 10.387 2.169 1.00 1.04 H new ATOM 0 HA CYS A 7 -16.300 12.550 3.895 1.00 1.19 H new ATOM 0 HB2 CYS A 7 -17.306 12.773 1.079 1.00 1.38 H new ATOM 0 HB3 CYS A 7 -18.129 13.843 2.196 1.00 1.38 H new ATOM 116 N GLY A 8 -18.900 13.108 4.446 1.00 1.38 N ATOM 117 CA GLY A 8 -20.222 13.029 5.139 1.00 1.50 C ATOM 118 C GLY A 8 -20.172 11.949 6.229 1.00 1.35 C ATOM 119 O GLY A 8 -19.201 11.836 6.954 1.00 1.29 O ATOM 0 H GLY A 8 -18.476 14.036 4.438 1.00 1.38 H new ATOM 0 HA2 GLY A 8 -20.470 13.994 5.581 1.00 1.50 H new ATOM 0 HA3 GLY A 8 -21.007 12.797 4.419 1.00 1.50 H new ATOM 123 N SER A 9 -21.210 11.166 6.355 1.00 1.36 N ATOM 124 CA SER A 9 -21.232 10.097 7.405 1.00 1.26 C ATOM 125 C SER A 9 -20.329 8.916 7.016 1.00 1.03 C ATOM 126 O SER A 9 -19.783 8.234 7.866 1.00 0.94 O ATOM 127 CB SER A 9 -22.692 9.649 7.480 1.00 1.43 C ATOM 128 OG SER A 9 -22.868 8.800 8.606 1.00 2.26 O ATOM 0 H SER A 9 -22.048 11.218 5.776 1.00 1.36 H new ATOM 0 HA SER A 9 -20.859 10.465 8.361 1.00 1.26 H new ATOM 0 HB2 SER A 9 -23.347 10.517 7.559 1.00 1.43 H new ATOM 0 HB3 SER A 9 -22.970 9.123 6.567 1.00 1.43 H new ATOM 0 HG SER A 9 -22.494 7.916 8.410 1.00 2.26 H new ATOM 134 N HIS A 10 -20.191 8.658 5.742 1.00 0.97 N ATOM 135 CA HIS A 10 -19.351 7.505 5.280 1.00 0.82 C ATOM 136 C HIS A 10 -17.883 7.671 5.699 1.00 0.71 C ATOM 137 O HIS A 10 -17.226 6.711 6.056 1.00 0.62 O ATOM 138 CB HIS A 10 -19.473 7.501 3.753 1.00 0.92 C ATOM 139 CG HIS A 10 -18.739 6.311 3.195 1.00 1.35 C ATOM 140 ND1 HIS A 10 -17.555 6.201 2.509 1.00 2.09 N flip ATOM 141 CD2 HIS A 10 -19.217 5.017 3.334 1.00 2.08 C flip ATOM 142 CE1 HIS A 10 -17.300 4.863 2.225 1.00 2.63 C flip ATOM 143 NE2 HIS A 10 -18.332 4.192 2.744 1.00 2.61 N flip ATOM 0 H HIS A 10 -20.626 9.198 4.994 1.00 0.97 H new ATOM 0 HA HIS A 10 -19.689 6.569 5.725 1.00 0.82 H new ATOM 0 HB2 HIS A 10 -20.523 7.464 3.461 1.00 0.92 H new ATOM 0 HB3 HIS A 10 -19.060 8.422 3.342 1.00 0.92 H new ATOM 0 HD2 HIS A 10 -20.133 4.724 3.826 1.00 2.08 H new ATOM 0 HE1 HIS A 10 -16.450 4.455 1.698 1.00 2.63 H new ATOM 0 HE2 HIS A 10 -18.437 3.178 2.699 1.00 2.61 H new ATOM 151 N LEU A 11 -17.358 8.869 5.633 1.00 0.85 N ATOM 152 CA LEU A 11 -15.917 9.078 5.999 1.00 0.96 C ATOM 153 C LEU A 11 -15.660 8.662 7.450 1.00 0.88 C ATOM 154 O LEU A 11 -14.714 7.950 7.733 1.00 0.84 O ATOM 155 CB LEU A 11 -15.666 10.582 5.822 1.00 1.26 C ATOM 156 CG LEU A 11 -14.225 10.935 6.223 1.00 1.47 C ATOM 157 CD1 LEU A 11 -13.240 10.368 5.199 1.00 2.07 C ATOM 158 CD2 LEU A 11 -14.074 12.457 6.283 1.00 2.00 C ATOM 0 H LEU A 11 -17.859 9.709 5.344 1.00 0.85 H new ATOM 0 HA LEU A 11 -15.253 8.477 5.377 1.00 0.96 H new ATOM 0 HB2 LEU A 11 -15.842 10.867 4.785 1.00 1.26 H new ATOM 0 HB3 LEU A 11 -16.369 11.149 6.432 1.00 1.26 H new ATOM 0 HG LEU A 11 -14.011 10.503 7.200 1.00 1.47 H new ATOM 0 HD11 LEU A 11 -12.222 10.624 5.493 1.00 2.07 H new ATOM 0 HD12 LEU A 11 -13.344 9.284 5.156 1.00 2.07 H new ATOM 0 HD13 LEU A 11 -13.452 10.792 4.217 1.00 2.07 H new ATOM 0 HD21 LEU A 11 -13.053 12.710 6.567 1.00 2.00 H new ATOM 0 HD22 LEU A 11 -14.295 12.883 5.304 1.00 2.00 H new ATOM 0 HD23 LEU A 11 -14.767 12.863 7.020 1.00 2.00 H new ATOM 170 N VAL A 12 -16.482 9.100 8.371 1.00 0.95 N ATOM 171 CA VAL A 12 -16.266 8.724 9.803 1.00 0.99 C ATOM 172 C VAL A 12 -16.327 7.201 9.947 1.00 0.79 C ATOM 173 O VAL A 12 -15.448 6.588 10.525 1.00 0.75 O ATOM 174 CB VAL A 12 -17.403 9.403 10.577 1.00 1.19 C ATOM 175 CG1 VAL A 12 -17.311 9.036 12.062 1.00 1.33 C ATOM 176 CG2 VAL A 12 -17.291 10.924 10.417 1.00 1.43 C ATOM 0 H VAL A 12 -17.289 9.698 8.195 1.00 0.95 H new ATOM 0 HA VAL A 12 -15.293 9.040 10.180 1.00 0.99 H new ATOM 0 HB VAL A 12 -18.361 9.064 10.183 1.00 1.19 H new ATOM 0 HG11 VAL A 12 -18.121 9.521 12.607 1.00 1.33 H new ATOM 0 HG12 VAL A 12 -17.393 7.955 12.175 1.00 1.33 H new ATOM 0 HG13 VAL A 12 -16.353 9.371 12.461 1.00 1.33 H new ATOM 0 HG21 VAL A 12 -18.098 11.408 10.966 1.00 1.43 H new ATOM 0 HG22 VAL A 12 -16.332 11.261 10.809 1.00 1.43 H new ATOM 0 HG23 VAL A 12 -17.363 11.185 9.361 1.00 1.43 H new ATOM 186 N GLU A 13 -17.353 6.590 9.413 1.00 0.74 N ATOM 187 CA GLU A 13 -17.472 5.103 9.502 1.00 0.69 C ATOM 188 C GLU A 13 -16.270 4.435 8.828 1.00 0.52 C ATOM 189 O GLU A 13 -15.727 3.464 9.321 1.00 0.55 O ATOM 190 CB GLU A 13 -18.761 4.748 8.758 1.00 0.81 C ATOM 191 CG GLU A 13 -19.970 5.230 9.563 1.00 1.18 C ATOM 192 CD GLU A 13 -21.255 4.871 8.814 1.00 1.56 C ATOM 193 OE1 GLU A 13 -21.735 3.765 8.997 1.00 2.03 O ATOM 194 OE2 GLU A 13 -21.737 5.709 8.069 1.00 2.23 O ATOM 0 H GLU A 13 -18.114 7.056 8.919 1.00 0.74 H new ATOM 0 HA GLU A 13 -17.495 4.760 10.536 1.00 0.69 H new ATOM 0 HB2 GLU A 13 -18.762 5.210 7.771 1.00 0.81 H new ATOM 0 HB3 GLU A 13 -18.819 3.670 8.606 1.00 0.81 H new ATOM 0 HG2 GLU A 13 -19.971 4.769 10.551 1.00 1.18 H new ATOM 0 HG3 GLU A 13 -19.913 6.308 9.715 1.00 1.18 H new ATOM 201 N ALA A 14 -15.860 4.951 7.698 1.00 0.47 N ATOM 202 CA ALA A 14 -14.700 4.358 6.969 1.00 0.50 C ATOM 203 C ALA A 14 -13.424 4.455 7.810 1.00 0.53 C ATOM 204 O ALA A 14 -12.652 3.518 7.887 1.00 0.60 O ATOM 205 CB ALA A 14 -14.560 5.186 5.689 1.00 0.64 C ATOM 0 H ALA A 14 -16.282 5.763 7.247 1.00 0.47 H new ATOM 0 HA ALA A 14 -14.856 3.300 6.756 1.00 0.50 H new ATOM 0 HB1 ALA A 14 -13.725 4.807 5.100 1.00 0.64 H new ATOM 0 HB2 ALA A 14 -15.478 5.112 5.106 1.00 0.64 H new ATOM 0 HB3 ALA A 14 -14.378 6.229 5.948 1.00 0.64 H new ATOM 211 N LEU A 15 -13.195 5.583 8.436 1.00 0.60 N ATOM 212 CA LEU A 15 -11.962 5.743 9.270 1.00 0.75 C ATOM 213 C LEU A 15 -11.932 4.709 10.397 1.00 0.69 C ATOM 214 O LEU A 15 -10.929 4.055 10.618 1.00 0.76 O ATOM 215 CB LEU A 15 -12.038 7.162 9.841 1.00 0.93 C ATOM 216 CG LEU A 15 -11.818 8.175 8.717 1.00 1.08 C ATOM 217 CD1 LEU A 15 -12.136 9.583 9.224 1.00 1.31 C ATOM 218 CD2 LEU A 15 -10.356 8.116 8.270 1.00 1.28 C ATOM 0 H LEU A 15 -13.807 6.399 8.406 1.00 0.60 H new ATOM 0 HA LEU A 15 -11.056 5.590 8.684 1.00 0.75 H new ATOM 0 HB2 LEU A 15 -13.009 7.326 10.308 1.00 0.93 H new ATOM 0 HB3 LEU A 15 -11.284 7.294 10.617 1.00 0.93 H new ATOM 0 HG LEU A 15 -12.472 7.937 7.878 1.00 1.08 H new ATOM 0 HD11 LEU A 15 -11.978 10.303 8.421 1.00 1.31 H new ATOM 0 HD12 LEU A 15 -13.175 9.626 9.551 1.00 1.31 H new ATOM 0 HD13 LEU A 15 -11.482 9.825 10.062 1.00 1.31 H new ATOM 0 HD21 LEU A 15 -10.191 8.836 7.468 1.00 1.28 H new ATOM 0 HD22 LEU A 15 -9.708 8.357 9.113 1.00 1.28 H new ATOM 0 HD23 LEU A 15 -10.126 7.113 7.910 1.00 1.28 H new ATOM 230 N TYR A 16 -13.017 4.557 11.112 1.00 0.65 N ATOM 231 CA TYR A 16 -13.047 3.562 12.229 1.00 0.75 C ATOM 232 C TYR A 16 -12.782 2.150 11.689 1.00 0.75 C ATOM 233 O TYR A 16 -12.051 1.377 12.278 1.00 0.87 O ATOM 234 CB TYR A 16 -14.459 3.650 12.819 1.00 0.86 C ATOM 235 CG TYR A 16 -14.563 2.729 14.013 1.00 1.08 C ATOM 236 CD1 TYR A 16 -14.956 1.396 13.840 1.00 1.70 C ATOM 237 CD2 TYR A 16 -14.267 3.210 15.294 1.00 1.83 C ATOM 238 CE1 TYR A 16 -15.050 0.545 14.948 1.00 2.32 C ATOM 239 CE2 TYR A 16 -14.362 2.360 16.402 1.00 2.37 C ATOM 240 CZ TYR A 16 -14.753 1.027 16.229 1.00 2.43 C ATOM 241 OH TYR A 16 -14.845 0.187 17.321 1.00 3.19 O ATOM 0 H TYR A 16 -13.883 5.077 10.972 1.00 0.65 H new ATOM 0 HA TYR A 16 -12.283 3.769 12.978 1.00 0.75 H new ATOM 0 HB2 TYR A 16 -14.677 4.676 13.117 1.00 0.86 H new ATOM 0 HB3 TYR A 16 -15.197 3.373 12.067 1.00 0.86 H new ATOM 0 HD1 TYR A 16 -15.186 1.025 12.852 1.00 1.70 H new ATOM 0 HD2 TYR A 16 -13.965 4.238 15.427 1.00 1.83 H new ATOM 0 HE1 TYR A 16 -15.352 -0.483 14.815 1.00 2.32 H new ATOM 0 HE2 TYR A 16 -14.134 2.732 17.390 1.00 2.37 H new ATOM 0 HH TYR A 16 -14.604 0.679 18.133 1.00 3.19 H new ATOM 251 N LEU A 17 -13.398 1.808 10.585 1.00 0.72 N ATOM 252 CA LEU A 17 -13.218 0.442 10.006 1.00 0.88 C ATOM 253 C LEU A 17 -11.775 0.200 9.549 1.00 0.93 C ATOM 254 O LEU A 17 -11.244 -0.882 9.713 1.00 1.11 O ATOM 255 CB LEU A 17 -14.152 0.394 8.800 1.00 0.92 C ATOM 256 CG LEU A 17 -15.607 0.373 9.268 1.00 1.02 C ATOM 257 CD1 LEU A 17 -16.529 0.565 8.062 1.00 1.29 C ATOM 258 CD2 LEU A 17 -15.911 -0.970 9.934 1.00 1.38 C ATOM 0 H LEU A 17 -14.021 2.420 10.058 1.00 0.72 H new ATOM 0 HA LEU A 17 -13.439 -0.325 10.748 1.00 0.88 H new ATOM 0 HB2 LEU A 17 -13.979 1.260 8.161 1.00 0.92 H new ATOM 0 HB3 LEU A 17 -13.941 -0.492 8.201 1.00 0.92 H new ATOM 0 HG LEU A 17 -15.771 1.177 9.985 1.00 1.02 H new ATOM 0 HD11 LEU A 17 -17.568 0.551 8.392 1.00 1.29 H new ATOM 0 HD12 LEU A 17 -16.312 1.522 7.587 1.00 1.29 H new ATOM 0 HD13 LEU A 17 -16.365 -0.241 7.346 1.00 1.29 H new ATOM 0 HD21 LEU A 17 -16.949 -0.984 10.267 1.00 1.38 H new ATOM 0 HD22 LEU A 17 -15.749 -1.776 9.218 1.00 1.38 H new ATOM 0 HD23 LEU A 17 -15.252 -1.108 10.792 1.00 1.38 H new ATOM 270 N VAL A 18 -11.147 1.185 8.956 1.00 0.85 N ATOM 271 CA VAL A 18 -9.747 0.992 8.463 1.00 1.03 C ATOM 272 C VAL A 18 -8.757 0.938 9.631 1.00 1.05 C ATOM 273 O VAL A 18 -8.001 -0.006 9.768 1.00 1.22 O ATOM 274 CB VAL A 18 -9.465 2.195 7.560 1.00 1.07 C ATOM 275 CG1 VAL A 18 -8.050 2.095 6.982 1.00 1.30 C ATOM 276 CG2 VAL A 18 -10.477 2.229 6.408 1.00 1.09 C ATOM 0 H VAL A 18 -11.541 2.111 8.792 1.00 0.85 H new ATOM 0 HA VAL A 18 -9.635 0.050 7.926 1.00 1.03 H new ATOM 0 HB VAL A 18 -9.553 3.106 8.152 1.00 1.07 H new ATOM 0 HG11 VAL A 18 -7.857 2.955 6.341 1.00 1.30 H new ATOM 0 HG12 VAL A 18 -7.325 2.080 7.796 1.00 1.30 H new ATOM 0 HG13 VAL A 18 -7.959 1.179 6.398 1.00 1.30 H new ATOM 0 HG21 VAL A 18 -10.272 3.087 5.768 1.00 1.09 H new ATOM 0 HG22 VAL A 18 -10.394 1.313 5.823 1.00 1.09 H new ATOM 0 HG23 VAL A 18 -11.486 2.311 6.812 1.00 1.09 H new ATOM 286 N CYS A 19 -8.750 1.947 10.463 1.00 0.93 N ATOM 287 CA CYS A 19 -7.798 1.963 11.620 1.00 0.99 C ATOM 288 C CYS A 19 -8.260 1.005 12.723 1.00 1.04 C ATOM 289 O CYS A 19 -7.483 0.227 13.244 1.00 1.27 O ATOM 290 CB CYS A 19 -7.806 3.401 12.121 1.00 0.93 C ATOM 291 SG CYS A 19 -7.129 4.491 10.843 1.00 1.05 S ATOM 0 H CYS A 19 -9.361 2.761 10.394 1.00 0.93 H new ATOM 0 HA CYS A 19 -6.800 1.636 11.327 1.00 0.99 H new ATOM 0 HB2 CYS A 19 -8.823 3.704 12.371 1.00 0.93 H new ATOM 0 HB3 CYS A 19 -7.215 3.483 13.033 1.00 0.93 H new ATOM 296 N GLY A 20 -9.519 1.055 13.076 1.00 1.09 N ATOM 297 CA GLY A 20 -10.045 0.151 14.136 1.00 1.26 C ATOM 298 C GLY A 20 -9.672 0.671 15.535 1.00 1.30 C ATOM 299 O GLY A 20 -9.879 -0.010 16.522 1.00 1.50 O ATOM 0 H GLY A 20 -10.208 1.689 12.671 1.00 1.09 H new ATOM 0 HA2 GLY A 20 -11.129 0.074 14.049 1.00 1.26 H new ATOM 0 HA3 GLY A 20 -9.642 -0.852 13.997 1.00 1.26 H new ATOM 303 N GLU A 21 -9.129 1.865 15.638 1.00 1.60 N ATOM 304 CA GLU A 21 -8.754 2.410 16.977 1.00 1.74 C ATOM 305 C GLU A 21 -8.954 3.929 17.023 1.00 1.67 C ATOM 306 O GLU A 21 -8.979 4.595 16.006 1.00 1.99 O ATOM 307 CB GLU A 21 -7.275 2.062 17.162 1.00 2.08 C ATOM 308 CG GLU A 21 -7.123 0.572 17.483 1.00 2.54 C ATOM 309 CD GLU A 21 -7.769 0.273 18.837 1.00 3.22 C ATOM 310 OE1 GLU A 21 -7.337 0.854 19.819 1.00 3.90 O ATOM 311 OE2 GLU A 21 -8.686 -0.532 18.869 1.00 3.49 O ATOM 0 H GLU A 21 -8.931 2.482 14.850 1.00 1.60 H new ATOM 0 HA GLU A 21 -9.374 1.987 17.768 1.00 1.74 H new ATOM 0 HB2 GLU A 21 -6.720 2.306 16.256 1.00 2.08 H new ATOM 0 HB3 GLU A 21 -6.850 2.661 17.967 1.00 2.08 H new ATOM 0 HG2 GLU A 21 -7.592 -0.028 16.704 1.00 2.54 H new ATOM 0 HG3 GLU A 21 -6.068 0.299 17.503 1.00 2.54 H new ATOM 318 N ARG A 22 -9.090 4.476 18.205 1.00 1.74 N ATOM 319 CA ARG A 22 -9.281 5.945 18.350 1.00 1.98 C ATOM 320 C ARG A 22 -8.077 6.571 19.067 1.00 2.07 C ATOM 321 O ARG A 22 -8.192 7.599 19.707 1.00 2.34 O ATOM 322 CB ARG A 22 -10.550 6.092 19.191 1.00 2.24 C ATOM 323 CG ARG A 22 -11.762 5.664 18.361 1.00 2.68 C ATOM 324 CD ARG A 22 -13.019 5.689 19.236 1.00 3.12 C ATOM 325 NE ARG A 22 -14.139 5.312 18.325 1.00 3.76 N ATOM 326 CZ ARG A 22 -15.365 5.304 18.772 1.00 4.38 C ATOM 327 NH1 ARG A 22 -15.644 4.712 19.901 1.00 5.04 N ATOM 328 NH2 ARG A 22 -16.312 5.887 18.089 1.00 4.68 N ATOM 0 H ARG A 22 -9.076 3.958 19.084 1.00 1.74 H new ATOM 0 HA ARG A 22 -9.368 6.450 17.388 1.00 1.98 H new ATOM 0 HB2 ARG A 22 -10.477 5.480 20.090 1.00 2.24 H new ATOM 0 HB3 ARG A 22 -10.666 7.126 19.517 1.00 2.24 H new ATOM 0 HG2 ARG A 22 -11.886 6.332 17.509 1.00 2.68 H new ATOM 0 HG3 ARG A 22 -11.606 4.663 17.960 1.00 2.68 H new ATOM 0 HD2 ARG A 22 -12.934 4.988 20.067 1.00 3.12 H new ATOM 0 HD3 ARG A 22 -13.178 6.677 19.668 1.00 3.12 H new ATOM 0 HE ARG A 22 -13.947 5.061 17.355 1.00 3.76 H new ATOM 0 HH11 ARG A 22 -14.904 4.256 20.434 1.00 5.04 H new ATOM 0 HH12 ARG A 22 -16.602 4.706 20.250 1.00 5.04 H new ATOM 0 HH21 ARG A 22 -16.094 6.349 17.206 1.00 4.68 H new ATOM 0 HH22 ARG A 22 -17.270 5.881 18.438 1.00 4.68 H new ATOM 342 N GLY A 23 -6.930 5.947 18.974 1.00 2.11 N ATOM 343 CA GLY A 23 -5.713 6.484 19.655 1.00 2.42 C ATOM 344 C GLY A 23 -5.287 7.817 19.031 1.00 2.30 C ATOM 345 O GLY A 23 -4.813 8.703 19.719 1.00 2.34 O ATOM 0 H GLY A 23 -6.784 5.083 18.452 1.00 2.11 H new ATOM 0 HA2 GLY A 23 -5.916 6.622 20.717 1.00 2.42 H new ATOM 0 HA3 GLY A 23 -4.899 5.764 19.577 1.00 2.42 H new ATOM 349 N PHE A 24 -5.429 7.963 17.736 1.00 2.29 N ATOM 350 CA PHE A 24 -5.005 9.239 17.075 1.00 2.27 C ATOM 351 C PHE A 24 -6.001 10.368 17.373 1.00 2.05 C ATOM 352 O PHE A 24 -7.194 10.152 17.466 1.00 2.01 O ATOM 353 CB PHE A 24 -4.941 8.934 15.571 1.00 2.47 C ATOM 354 CG PHE A 24 -6.306 8.553 15.036 1.00 2.21 C ATOM 355 CD1 PHE A 24 -7.216 9.552 14.672 1.00 2.54 C ATOM 356 CD2 PHE A 24 -6.650 7.204 14.883 1.00 2.15 C ATOM 357 CE1 PHE A 24 -8.471 9.203 14.158 1.00 2.65 C ATOM 358 CE2 PHE A 24 -7.906 6.855 14.372 1.00 2.24 C ATOM 359 CZ PHE A 24 -8.816 7.855 14.009 1.00 2.41 C ATOM 0 H PHE A 24 -5.818 7.258 17.110 1.00 2.29 H new ATOM 0 HA PHE A 24 -4.039 9.580 17.448 1.00 2.27 H new ATOM 0 HB2 PHE A 24 -4.567 9.806 15.035 1.00 2.47 H new ATOM 0 HB3 PHE A 24 -4.236 8.122 15.391 1.00 2.47 H new ATOM 0 HD1 PHE A 24 -6.950 10.592 14.788 1.00 2.54 H new ATOM 0 HD2 PHE A 24 -5.946 6.433 15.159 1.00 2.15 H new ATOM 0 HE1 PHE A 24 -9.173 9.974 13.877 1.00 2.65 H new ATOM 0 HE2 PHE A 24 -8.173 5.815 14.258 1.00 2.24 H new ATOM 0 HZ PHE A 24 -9.784 7.586 13.614 1.00 2.41 H new ATOM 369 N PHE A 25 -5.506 11.573 17.526 1.00 2.09 N ATOM 370 CA PHE A 25 -6.394 12.732 17.823 1.00 2.06 C ATOM 371 C PHE A 25 -7.035 13.274 16.539 1.00 1.84 C ATOM 372 O PHE A 25 -7.929 14.097 16.586 1.00 1.94 O ATOM 373 CB PHE A 25 -5.473 13.783 18.444 1.00 2.36 C ATOM 374 CG PHE A 25 -6.268 14.694 19.351 1.00 2.71 C ATOM 375 CD1 PHE A 25 -7.057 15.713 18.804 1.00 3.27 C ATOM 376 CD2 PHE A 25 -6.208 14.524 20.739 1.00 3.31 C ATOM 377 CE1 PHE A 25 -7.786 16.562 19.645 1.00 4.14 C ATOM 378 CE2 PHE A 25 -6.939 15.373 21.580 1.00 4.18 C ATOM 379 CZ PHE A 25 -7.727 16.392 21.033 1.00 4.50 C ATOM 0 H PHE A 25 -4.514 11.801 17.456 1.00 2.09 H new ATOM 0 HA PHE A 25 -7.214 12.456 18.485 1.00 2.06 H new ATOM 0 HB2 PHE A 25 -4.680 13.295 19.010 1.00 2.36 H new ATOM 0 HB3 PHE A 25 -4.992 14.367 17.659 1.00 2.36 H new ATOM 0 HD1 PHE A 25 -7.103 15.844 17.733 1.00 3.27 H new ATOM 0 HD2 PHE A 25 -5.599 13.739 21.161 1.00 3.31 H new ATOM 0 HE1 PHE A 25 -8.394 17.348 19.223 1.00 4.14 H new ATOM 0 HE2 PHE A 25 -6.894 15.241 22.651 1.00 4.18 H new ATOM 0 HZ PHE A 25 -8.289 17.047 21.682 1.00 4.50 H new ATOM 389 N TYR A 26 -6.578 12.829 15.388 1.00 1.73 N ATOM 390 CA TYR A 26 -7.147 13.323 14.094 1.00 1.67 C ATOM 391 C TYR A 26 -7.072 14.852 14.025 1.00 1.87 C ATOM 392 O TYR A 26 -8.006 15.546 14.381 1.00 2.01 O ATOM 393 CB TYR A 26 -8.604 12.851 14.068 1.00 1.64 C ATOM 394 CG TYR A 26 -9.052 12.700 12.634 1.00 1.64 C ATOM 395 CD1 TYR A 26 -8.586 11.626 11.867 1.00 2.15 C ATOM 396 CD2 TYR A 26 -9.931 13.633 12.070 1.00 1.89 C ATOM 397 CE1 TYR A 26 -8.998 11.484 10.537 1.00 2.38 C ATOM 398 CE2 TYR A 26 -10.343 13.491 10.740 1.00 2.02 C ATOM 399 CZ TYR A 26 -9.876 12.417 9.973 1.00 2.05 C ATOM 400 OH TYR A 26 -10.281 12.277 8.662 1.00 2.39 O ATOM 0 H TYR A 26 -5.831 12.141 15.292 1.00 1.73 H new ATOM 0 HA TYR A 26 -6.590 12.940 13.239 1.00 1.67 H new ATOM 0 HB2 TYR A 26 -8.700 11.901 14.593 1.00 1.64 H new ATOM 0 HB3 TYR A 26 -9.240 13.568 14.587 1.00 1.64 H new ATOM 0 HD1 TYR A 26 -7.908 10.906 12.302 1.00 2.15 H new ATOM 0 HD2 TYR A 26 -10.291 14.462 12.661 1.00 1.89 H new ATOM 0 HE1 TYR A 26 -8.639 10.655 9.946 1.00 2.38 H new ATOM 0 HE2 TYR A 26 -11.021 14.210 10.305 1.00 2.02 H new ATOM 0 HH TYR A 26 -10.890 13.008 8.428 1.00 2.39 H new ATOM 410 N THR A 27 -5.962 15.375 13.567 1.00 2.11 N ATOM 411 CA THR A 27 -5.808 16.853 13.468 1.00 2.44 C ATOM 412 C THR A 27 -5.072 17.239 12.175 1.00 2.63 C ATOM 413 O THR A 27 -4.397 16.419 11.585 1.00 2.92 O ATOM 414 CB THR A 27 -4.975 17.254 14.687 1.00 2.86 C ATOM 415 OG1 THR A 27 -3.726 16.577 14.646 1.00 3.33 O ATOM 416 CG2 THR A 27 -5.720 16.884 15.968 1.00 3.59 C ATOM 0 H THR A 27 -5.154 14.836 13.257 1.00 2.11 H new ATOM 0 HA THR A 27 -6.774 17.356 13.445 1.00 2.44 H new ATOM 0 HB THR A 27 -4.807 18.331 14.673 1.00 2.86 H new ATOM 0 HG1 THR A 27 -3.189 16.833 15.425 1.00 3.33 H new ATOM 0 HG21 THR A 27 -5.122 17.172 16.833 1.00 3.59 H new ATOM 0 HG22 THR A 27 -6.676 17.407 15.997 1.00 3.59 H new ATOM 0 HG23 THR A 27 -5.895 15.808 15.990 1.00 3.59 H new ATOM 424 N PRO A 28 -5.228 18.484 11.768 1.00 2.83 N ATOM 425 CA PRO A 28 -4.565 18.962 10.528 1.00 3.27 C ATOM 426 C PRO A 28 -3.060 19.143 10.749 1.00 3.39 C ATOM 427 O PRO A 28 -2.626 20.093 11.373 1.00 3.34 O ATOM 428 CB PRO A 28 -5.232 20.307 10.256 1.00 3.69 C ATOM 429 CG PRO A 28 -5.719 20.776 11.589 1.00 3.60 C ATOM 430 CD PRO A 28 -6.024 19.549 12.406 1.00 3.06 C ATOM 0 HA PRO A 28 -4.667 18.261 9.700 1.00 3.27 H new ATOM 0 HB2 PRO A 28 -4.527 21.016 9.822 1.00 3.69 H new ATOM 0 HB3 PRO A 28 -6.056 20.203 9.550 1.00 3.69 H new ATOM 0 HG2 PRO A 28 -4.964 21.388 12.081 1.00 3.60 H new ATOM 0 HG3 PRO A 28 -6.609 21.396 11.478 1.00 3.60 H new ATOM 0 HD2 PRO A 28 -5.743 19.685 13.450 1.00 3.06 H new ATOM 0 HD3 PRO A 28 -7.088 19.314 12.391 1.00 3.06 H new ATOM 438 N LYS A 29 -2.267 18.239 10.236 1.00 3.87 N ATOM 439 CA LYS A 29 -0.788 18.348 10.402 1.00 4.17 C ATOM 440 C LYS A 29 -0.236 19.519 9.575 1.00 3.92 C ATOM 441 O LYS A 29 0.860 19.990 9.817 1.00 4.24 O ATOM 442 CB LYS A 29 -0.219 17.017 9.896 1.00 4.89 C ATOM 443 CG LYS A 29 1.307 17.022 10.045 1.00 5.31 C ATOM 444 CD LYS A 29 1.868 15.637 9.714 1.00 6.11 C ATOM 445 CE LYS A 29 1.600 15.308 8.240 1.00 6.67 C ATOM 446 NZ LYS A 29 0.462 14.345 8.258 1.00 7.38 N ATOM 0 H LYS A 29 -2.582 17.426 9.707 1.00 3.87 H new ATOM 0 HA LYS A 29 -0.512 18.537 11.439 1.00 4.17 H new ATOM 0 HB2 LYS A 29 -0.647 16.189 10.460 1.00 4.89 H new ATOM 0 HB3 LYS A 29 -0.492 16.866 8.852 1.00 4.89 H new ATOM 0 HG2 LYS A 29 1.743 17.769 9.381 1.00 5.31 H new ATOM 0 HG3 LYS A 29 1.581 17.301 11.063 1.00 5.31 H new ATOM 0 HD2 LYS A 29 2.939 15.611 9.913 1.00 6.11 H new ATOM 0 HD3 LYS A 29 1.407 14.885 10.354 1.00 6.11 H new ATOM 0 HE2 LYS A 29 1.348 16.206 7.675 1.00 6.67 H new ATOM 0 HE3 LYS A 29 2.479 14.870 7.767 1.00 6.67 H new ATOM 0 HZ1 LYS A 29 -0.127 14.488 7.413 1.00 7.38 H new ATOM 0 HZ2 LYS A 29 0.830 13.372 8.263 1.00 7.38 H new ATOM 0 HZ3 LYS A 29 -0.112 14.502 9.111 1.00 7.38 H new ATOM 460 N THR A 30 -0.976 19.982 8.595 1.00 3.73 N ATOM 461 CA THR A 30 -0.492 21.102 7.748 1.00 3.92 C ATOM 462 C THR A 30 -1.686 21.860 7.151 1.00 4.29 C ATOM 463 O THR A 30 -2.282 21.441 6.178 1.00 4.57 O ATOM 464 CB THR A 30 0.351 20.423 6.656 1.00 3.99 C ATOM 465 OG1 THR A 30 1.523 19.877 7.246 1.00 4.20 O ATOM 466 CG2 THR A 30 0.755 21.434 5.575 1.00 4.44 C ATOM 0 H THR A 30 -1.899 19.625 8.350 1.00 3.73 H new ATOM 0 HA THR A 30 0.090 21.838 8.302 1.00 3.92 H new ATOM 0 HB THR A 30 -0.243 19.635 6.193 1.00 3.99 H new ATOM 0 HG1 THR A 30 1.576 20.154 8.185 1.00 4.20 H new ATOM 0 HG21 THR A 30 1.351 20.933 4.812 1.00 4.44 H new ATOM 0 HG22 THR A 30 -0.140 21.855 5.118 1.00 4.44 H new ATOM 0 HG23 THR A 30 1.342 22.234 6.026 1.00 4.44 H new ATOM 474 N ARG A 31 -2.015 22.983 7.731 1.00 4.63 N ATOM 475 CA ARG A 31 -3.149 23.808 7.228 1.00 5.24 C ATOM 476 C ARG A 31 -2.862 25.293 7.467 1.00 5.26 C ATOM 477 O ARG A 31 -2.158 25.660 8.389 1.00 5.68 O ATOM 478 CB ARG A 31 -4.374 23.370 8.036 1.00 5.68 C ATOM 479 CG ARG A 31 -4.981 22.097 7.439 1.00 6.06 C ATOM 480 CD ARG A 31 -5.664 22.424 6.105 1.00 6.74 C ATOM 481 NE ARG A 31 -6.968 23.040 6.480 1.00 7.24 N ATOM 482 CZ ARG A 31 -7.092 24.340 6.507 1.00 8.20 C ATOM 483 NH1 ARG A 31 -7.027 25.024 5.397 1.00 8.74 N ATOM 484 NH2 ARG A 31 -7.284 24.955 7.642 1.00 8.82 N ATOM 0 H ARG A 31 -1.537 23.369 8.545 1.00 4.63 H new ATOM 0 HA ARG A 31 -3.305 23.672 6.158 1.00 5.24 H new ATOM 0 HB2 ARG A 31 -4.089 23.193 9.073 1.00 5.68 H new ATOM 0 HB3 ARG A 31 -5.118 24.167 8.042 1.00 5.68 H new ATOM 0 HG2 ARG A 31 -4.203 21.349 7.286 1.00 6.06 H new ATOM 0 HG3 ARG A 31 -5.704 21.668 8.133 1.00 6.06 H new ATOM 0 HD2 ARG A 31 -5.060 23.109 5.510 1.00 6.74 H new ATOM 0 HD3 ARG A 31 -5.810 21.525 5.506 1.00 6.74 H new ATOM 0 HE ARG A 31 -7.764 22.447 6.716 1.00 7.24 H new ATOM 0 HH11 ARG A 31 -6.880 24.543 4.510 1.00 8.74 H new ATOM 0 HH12 ARG A 31 -7.124 26.039 5.417 1.00 8.74 H new ATOM 0 HH21 ARG A 31 -7.337 24.420 8.509 1.00 8.82 H new ATOM 0 HH22 ARG A 31 -7.381 25.970 7.662 1.00 8.82 H new ATOM 498 N ARG A 32 -3.387 26.144 6.624 1.00 5.15 N ATOM 499 CA ARG A 32 -3.139 27.611 6.767 1.00 5.44 C ATOM 500 C ARG A 32 -3.659 28.134 8.113 1.00 5.23 C ATOM 501 O ARG A 32 -3.027 28.957 8.749 1.00 5.46 O ATOM 502 CB ARG A 32 -3.898 28.257 5.606 1.00 5.71 C ATOM 503 CG ARG A 32 -3.512 29.731 5.501 1.00 6.10 C ATOM 504 CD ARG A 32 -4.229 30.358 4.304 1.00 6.55 C ATOM 505 NE ARG A 32 -3.513 31.638 4.057 1.00 6.95 N ATOM 506 CZ ARG A 32 -2.687 31.736 3.050 1.00 7.33 C ATOM 507 NH1 ARG A 32 -1.698 30.892 2.933 1.00 7.82 N ATOM 508 NH2 ARG A 32 -2.853 32.674 2.159 1.00 7.51 N ATOM 0 H ARG A 32 -3.981 25.884 5.837 1.00 5.15 H new ATOM 0 HA ARG A 32 -2.074 27.843 6.743 1.00 5.44 H new ATOM 0 HB2 ARG A 32 -3.665 27.742 4.674 1.00 5.71 H new ATOM 0 HB3 ARG A 32 -4.973 28.162 5.763 1.00 5.71 H new ATOM 0 HG2 ARG A 32 -3.783 30.256 6.417 1.00 6.10 H new ATOM 0 HG3 ARG A 32 -2.433 29.829 5.385 1.00 6.10 H new ATOM 0 HD2 ARG A 32 -4.185 29.706 3.431 1.00 6.55 H new ATOM 0 HD3 ARG A 32 -5.283 30.530 4.521 1.00 6.55 H new ATOM 0 HE ARG A 32 -3.667 32.437 4.672 1.00 6.95 H new ATOM 0 HH11 ARG A 32 -1.570 30.156 3.628 1.00 7.82 H new ATOM 0 HH12 ARG A 32 -1.053 30.968 2.147 1.00 7.82 H new ATOM 0 HH21 ARG A 32 -3.628 33.331 2.249 1.00 7.51 H new ATOM 0 HH22 ARG A 32 -2.208 32.750 1.373 1.00 7.51 H new ATOM 522 N TYR A 33 -4.803 27.667 8.548 1.00 5.08 N ATOM 523 CA TYR A 33 -5.365 28.141 9.852 1.00 5.04 C ATOM 524 C TYR A 33 -6.278 27.064 10.460 1.00 5.16 C ATOM 525 O TYR A 33 -7.463 27.044 10.191 1.00 5.30 O ATOM 526 CB TYR A 33 -6.170 29.391 9.511 1.00 5.17 C ATOM 527 CG TYR A 33 -6.215 30.320 10.707 1.00 5.45 C ATOM 528 CD1 TYR A 33 -6.652 29.849 11.954 1.00 5.78 C ATOM 529 CD2 TYR A 33 -5.823 31.658 10.567 1.00 5.86 C ATOM 530 CE1 TYR A 33 -6.694 30.713 13.055 1.00 6.42 C ATOM 531 CE2 TYR A 33 -5.867 32.522 11.670 1.00 6.49 C ATOM 532 CZ TYR A 33 -6.302 32.049 12.913 1.00 6.74 C ATOM 533 OH TYR A 33 -6.345 32.900 13.999 1.00 7.61 O ATOM 0 H TYR A 33 -5.373 26.978 8.057 1.00 5.08 H new ATOM 0 HA TYR A 33 -4.584 28.348 10.584 1.00 5.04 H new ATOM 0 HB2 TYR A 33 -5.720 29.902 8.660 1.00 5.17 H new ATOM 0 HB3 TYR A 33 -7.182 29.113 9.218 1.00 5.17 H new ATOM 0 HD1 TYR A 33 -6.956 28.819 12.065 1.00 5.78 H new ATOM 0 HD2 TYR A 33 -5.487 32.024 9.608 1.00 5.86 H new ATOM 0 HE1 TYR A 33 -7.029 30.348 14.015 1.00 6.42 H new ATOM 0 HE2 TYR A 33 -5.565 33.553 11.560 1.00 6.49 H new ATOM 0 HH TYR A 33 -6.039 33.791 13.729 1.00 7.61 H new ATOM 543 N PRO A 34 -5.702 26.198 11.267 1.00 5.49 N ATOM 544 CA PRO A 34 -6.500 25.123 11.905 1.00 5.92 C ATOM 545 C PRO A 34 -7.291 25.678 13.094 1.00 5.57 C ATOM 546 O PRO A 34 -7.220 26.853 13.403 1.00 5.81 O ATOM 547 CB PRO A 34 -5.446 24.129 12.383 1.00 6.70 C ATOM 548 CG PRO A 34 -4.197 24.933 12.567 1.00 6.61 C ATOM 549 CD PRO A 34 -4.283 26.131 11.654 1.00 5.90 C ATOM 0 HA PRO A 34 -7.230 24.677 11.230 1.00 5.92 H new ATOM 0 HB2 PRO A 34 -5.749 23.654 13.316 1.00 6.70 H new ATOM 0 HB3 PRO A 34 -5.297 23.333 11.654 1.00 6.70 H new ATOM 0 HG2 PRO A 34 -4.096 25.250 13.605 1.00 6.61 H new ATOM 0 HG3 PRO A 34 -3.318 24.334 12.330 1.00 6.61 H new ATOM 0 HD2 PRO A 34 -3.967 27.042 12.163 1.00 5.90 H new ATOM 0 HD3 PRO A 34 -3.639 26.013 10.783 1.00 5.90 H new ATOM 557 N GLY A 35 -8.035 24.836 13.767 1.00 5.33 N ATOM 558 CA GLY A 35 -8.827 25.299 14.944 1.00 5.19 C ATOM 559 C GLY A 35 -10.278 25.546 14.530 1.00 4.76 C ATOM 560 O GLY A 35 -10.578 26.477 13.809 1.00 4.88 O ATOM 0 H GLY A 35 -8.127 23.844 13.549 1.00 5.33 H new ATOM 0 HA2 GLY A 35 -8.788 24.552 15.736 1.00 5.19 H new ATOM 0 HA3 GLY A 35 -8.394 26.214 15.348 1.00 5.19 H new ATOM 564 N ASP A 36 -11.184 24.715 14.991 1.00 4.69 N ATOM 565 CA ASP A 36 -12.635 24.883 14.642 1.00 4.67 C ATOM 566 C ASP A 36 -12.814 25.047 13.128 1.00 4.10 C ATOM 567 O ASP A 36 -13.469 25.961 12.664 1.00 4.44 O ATOM 568 CB ASP A 36 -13.077 26.152 15.378 1.00 5.56 C ATOM 569 CG ASP A 36 -13.075 25.908 16.893 1.00 6.13 C ATOM 570 OD1 ASP A 36 -13.145 24.757 17.296 1.00 6.62 O ATOM 571 OD2 ASP A 36 -13.002 26.881 17.626 1.00 6.33 O ATOM 0 H ASP A 36 -10.980 23.921 15.599 1.00 4.69 H new ATOM 0 HA ASP A 36 -13.227 24.015 14.932 1.00 4.67 H new ATOM 0 HB2 ASP A 36 -12.407 26.976 15.133 1.00 5.56 H new ATOM 0 HB3 ASP A 36 -14.075 26.444 15.050 1.00 5.56 H new ATOM 576 N VAL A 37 -12.224 24.168 12.363 1.00 3.72 N ATOM 577 CA VAL A 37 -12.335 24.258 10.880 1.00 3.62 C ATOM 578 C VAL A 37 -13.716 23.779 10.423 1.00 2.97 C ATOM 579 O VAL A 37 -14.320 22.918 11.034 1.00 3.19 O ATOM 580 CB VAL A 37 -11.232 23.341 10.334 1.00 4.22 C ATOM 581 CG1 VAL A 37 -11.251 23.346 8.796 1.00 4.61 C ATOM 582 CG2 VAL A 37 -9.867 23.835 10.830 1.00 4.89 C ATOM 0 H VAL A 37 -11.666 23.386 12.706 1.00 3.72 H new ATOM 0 HA VAL A 37 -12.221 25.281 10.520 1.00 3.62 H new ATOM 0 HB VAL A 37 -11.407 22.325 10.687 1.00 4.22 H new ATOM 0 HG11 VAL A 37 -10.464 22.692 8.420 1.00 4.61 H new ATOM 0 HG12 VAL A 37 -12.219 22.989 8.443 1.00 4.61 H new ATOM 0 HG13 VAL A 37 -11.084 24.360 8.433 1.00 4.61 H new ATOM 0 HG21 VAL A 37 -9.082 23.185 10.443 1.00 4.89 H new ATOM 0 HG22 VAL A 37 -9.700 24.854 10.480 1.00 4.89 H new ATOM 0 HG23 VAL A 37 -9.848 23.818 11.920 1.00 4.89 H new ATOM 592 N LYS A 38 -14.212 24.335 9.349 1.00 2.51 N ATOM 593 CA LYS A 38 -15.553 23.925 8.832 1.00 2.08 C ATOM 594 C LYS A 38 -15.465 22.508 8.262 1.00 1.89 C ATOM 595 O LYS A 38 -16.373 21.713 8.404 1.00 2.21 O ATOM 596 CB LYS A 38 -15.874 24.939 7.731 1.00 2.37 C ATOM 597 CG LYS A 38 -16.003 26.331 8.355 1.00 2.95 C ATOM 598 CD LYS A 38 -16.324 27.356 7.266 1.00 3.66 C ATOM 599 CE LYS A 38 -16.452 28.748 7.898 1.00 4.47 C ATOM 600 NZ LYS A 38 -16.020 29.712 6.841 1.00 5.23 N ATOM 0 H LYS A 38 -13.744 25.059 8.804 1.00 2.51 H new ATOM 0 HA LYS A 38 -16.323 23.914 9.603 1.00 2.08 H new ATOM 0 HB2 LYS A 38 -15.087 24.936 6.976 1.00 2.37 H new ATOM 0 HB3 LYS A 38 -16.801 24.666 7.226 1.00 2.37 H new ATOM 0 HG2 LYS A 38 -16.789 26.330 9.110 1.00 2.95 H new ATOM 0 HG3 LYS A 38 -15.076 26.601 8.860 1.00 2.95 H new ATOM 0 HD2 LYS A 38 -15.538 27.358 6.511 1.00 3.66 H new ATOM 0 HD3 LYS A 38 -17.252 27.087 6.760 1.00 3.66 H new ATOM 0 HE2 LYS A 38 -17.478 28.943 8.211 1.00 4.47 H new ATOM 0 HE3 LYS A 38 -15.826 28.834 8.786 1.00 4.47 H new ATOM 0 HZ1 LYS A 38 -16.084 30.683 7.209 1.00 5.23 H new ATOM 0 HZ2 LYS A 38 -15.037 29.510 6.567 1.00 5.23 H new ATOM 0 HZ3 LYS A 38 -16.638 29.616 6.010 1.00 5.23 H new ATOM 614 N ARG A 39 -14.359 22.187 7.645 1.00 1.82 N ATOM 615 CA ARG A 39 -14.156 20.832 7.077 1.00 2.18 C ATOM 616 C ARG A 39 -12.657 20.576 6.972 1.00 2.05 C ATOM 617 O ARG A 39 -12.131 19.681 7.600 1.00 2.60 O ATOM 618 CB ARG A 39 -14.796 20.848 5.683 1.00 2.64 C ATOM 619 CG ARG A 39 -16.321 20.913 5.802 1.00 3.18 C ATOM 620 CD ARG A 39 -16.947 20.678 4.425 1.00 3.80 C ATOM 621 NE ARG A 39 -18.415 20.847 4.624 1.00 4.27 N ATOM 622 CZ ARG A 39 -19.236 20.600 3.641 1.00 4.66 C ATOM 623 NH1 ARG A 39 -19.007 21.104 2.459 1.00 5.15 N ATOM 624 NH2 ARG A 39 -20.283 19.847 3.839 1.00 4.95 N ATOM 0 H ARG A 39 -13.574 22.824 7.511 1.00 1.82 H new ATOM 0 HA ARG A 39 -14.600 20.050 7.692 1.00 2.18 H new ATOM 0 HB2 ARG A 39 -14.431 21.705 5.117 1.00 2.64 H new ATOM 0 HB3 ARG A 39 -14.505 19.954 5.131 1.00 2.64 H new ATOM 0 HG2 ARG A 39 -16.674 20.161 6.508 1.00 3.18 H new ATOM 0 HG3 ARG A 39 -16.626 21.884 6.192 1.00 3.18 H new ATOM 0 HD2 ARG A 39 -16.565 21.390 3.693 1.00 3.80 H new ATOM 0 HD3 ARG A 39 -16.713 19.681 4.052 1.00 3.80 H new ATOM 0 HE ARG A 39 -18.776 21.155 5.527 1.00 4.27 H new ATOM 0 HH11 ARG A 39 -18.187 21.690 2.305 1.00 5.15 H new ATOM 0 HH12 ARG A 39 -19.648 20.912 1.690 1.00 5.15 H new ATOM 0 HH21 ARG A 39 -20.459 19.452 4.762 1.00 4.95 H new ATOM 0 HH22 ARG A 39 -20.925 19.654 3.070 1.00 4.95 H new ATOM 638 N GLY A 40 -11.967 21.382 6.203 1.00 1.61 N ATOM 639 CA GLY A 40 -10.486 21.226 6.059 1.00 1.60 C ATOM 640 C GLY A 40 -10.143 19.810 5.592 1.00 1.44 C ATOM 641 O GLY A 40 -10.035 19.541 4.410 1.00 1.40 O ATOM 0 H GLY A 40 -12.370 22.148 5.664 1.00 1.61 H new ATOM 0 HA2 GLY A 40 -10.105 21.954 5.343 1.00 1.60 H new ATOM 0 HA3 GLY A 40 -9.998 21.430 7.012 1.00 1.60 H new ATOM 645 N ILE A 41 -9.976 18.910 6.520 1.00 1.46 N ATOM 646 CA ILE A 41 -9.644 17.498 6.160 1.00 1.41 C ATOM 647 C ILE A 41 -10.803 16.880 5.371 1.00 1.15 C ATOM 648 O ILE A 41 -10.602 16.160 4.412 1.00 1.07 O ATOM 649 CB ILE A 41 -9.457 16.779 7.503 1.00 1.67 C ATOM 650 CG1 ILE A 41 -8.301 17.426 8.273 1.00 2.11 C ATOM 651 CG2 ILE A 41 -9.134 15.302 7.262 1.00 1.90 C ATOM 652 CD1 ILE A 41 -8.352 16.984 9.737 1.00 2.49 C ATOM 0 H ILE A 41 -10.055 19.091 7.521 1.00 1.46 H new ATOM 0 HA ILE A 41 -8.754 17.422 5.536 1.00 1.41 H new ATOM 0 HB ILE A 41 -10.377 16.860 8.081 1.00 1.67 H new ATOM 0 HG12 ILE A 41 -7.348 17.139 7.828 1.00 2.11 H new ATOM 0 HG13 ILE A 41 -8.369 18.512 8.207 1.00 2.11 H new ATOM 0 HG21 ILE A 41 -9.002 14.797 8.219 1.00 1.90 H new ATOM 0 HG22 ILE A 41 -9.953 14.835 6.715 1.00 1.90 H new ATOM 0 HG23 ILE A 41 -8.216 15.221 6.680 1.00 1.90 H new ATOM 0 HD11 ILE A 41 -7.530 17.444 10.285 1.00 2.49 H new ATOM 0 HD12 ILE A 41 -9.300 17.293 10.178 1.00 2.49 H new ATOM 0 HD13 ILE A 41 -8.263 15.899 9.793 1.00 2.49 H new ATOM 664 N VAL A 42 -12.014 17.161 5.777 1.00 1.09 N ATOM 665 CA VAL A 42 -13.203 16.598 5.063 1.00 0.95 C ATOM 666 C VAL A 42 -13.251 17.123 3.620 1.00 0.76 C ATOM 667 O VAL A 42 -13.455 16.373 2.685 1.00 0.70 O ATOM 668 CB VAL A 42 -14.411 17.076 5.872 1.00 1.06 C ATOM 669 CG1 VAL A 42 -15.721 16.639 5.199 1.00 1.33 C ATOM 670 CG2 VAL A 42 -14.339 16.488 7.285 1.00 1.72 C ATOM 0 H VAL A 42 -12.233 17.758 6.575 1.00 1.09 H new ATOM 0 HA VAL A 42 -13.175 15.511 4.993 1.00 0.95 H new ATOM 0 HB VAL A 42 -14.393 18.165 5.921 1.00 1.06 H new ATOM 0 HG11 VAL A 42 -16.568 16.989 5.790 1.00 1.33 H new ATOM 0 HG12 VAL A 42 -15.776 17.066 4.198 1.00 1.33 H new ATOM 0 HG13 VAL A 42 -15.750 15.551 5.131 1.00 1.33 H new ATOM 0 HG21 VAL A 42 -15.198 16.827 7.864 1.00 1.72 H new ATOM 0 HG22 VAL A 42 -14.347 15.400 7.227 1.00 1.72 H new ATOM 0 HG23 VAL A 42 -13.421 16.819 7.771 1.00 1.72 H new ATOM 680 N GLU A 43 -13.074 18.407 3.441 1.00 0.80 N ATOM 681 CA GLU A 43 -13.116 18.996 2.065 1.00 0.81 C ATOM 682 C GLU A 43 -12.028 18.399 1.165 1.00 0.77 C ATOM 683 O GLU A 43 -12.185 18.329 -0.040 1.00 0.77 O ATOM 684 CB GLU A 43 -12.877 20.495 2.259 1.00 1.09 C ATOM 685 CG GLU A 43 -14.209 21.189 2.541 1.00 1.81 C ATOM 686 CD GLU A 43 -14.914 21.495 1.217 1.00 2.31 C ATOM 687 OE1 GLU A 43 -14.226 21.827 0.266 1.00 2.70 O ATOM 688 OE2 GLU A 43 -16.129 21.393 1.176 1.00 2.92 O ATOM 0 H GLU A 43 -12.901 19.077 4.191 1.00 0.80 H new ATOM 0 HA GLU A 43 -14.068 18.787 1.577 1.00 0.81 H new ATOM 0 HB2 GLU A 43 -12.186 20.660 3.086 1.00 1.09 H new ATOM 0 HB3 GLU A 43 -12.415 20.919 1.368 1.00 1.09 H new ATOM 0 HG2 GLU A 43 -14.839 20.552 3.162 1.00 1.81 H new ATOM 0 HG3 GLU A 43 -14.041 22.111 3.097 1.00 1.81 H new ATOM 695 N GLN A 44 -10.921 17.995 1.732 1.00 0.82 N ATOM 696 CA GLN A 44 -9.809 17.432 0.899 1.00 0.88 C ATOM 697 C GLN A 44 -10.271 16.186 0.127 1.00 0.72 C ATOM 698 O GLN A 44 -10.065 16.086 -1.068 1.00 0.77 O ATOM 699 CB GLN A 44 -8.711 17.066 1.905 1.00 1.02 C ATOM 700 CG GLN A 44 -7.503 16.473 1.172 1.00 1.35 C ATOM 701 CD GLN A 44 -6.409 16.109 2.182 1.00 1.58 C ATOM 702 OE1 GLN A 44 -6.489 16.462 3.343 1.00 1.78 O ATOM 703 NE2 GLN A 44 -5.381 15.409 1.786 1.00 2.25 N ATOM 0 H GLN A 44 -10.736 18.029 2.735 1.00 0.82 H new ATOM 0 HA GLN A 44 -9.464 18.144 0.149 1.00 0.88 H new ATOM 0 HB2 GLN A 44 -8.409 17.952 2.464 1.00 1.02 H new ATOM 0 HB3 GLN A 44 -9.095 16.348 2.630 1.00 1.02 H new ATOM 0 HG2 GLN A 44 -7.804 15.587 0.613 1.00 1.35 H new ATOM 0 HG3 GLN A 44 -7.118 17.191 0.448 1.00 1.35 H new ATOM 0 HE21 GLN A 44 -5.311 15.111 0.813 1.00 2.25 H new ATOM 0 HE22 GLN A 44 -4.648 15.160 2.450 1.00 2.25 H new ATOM 712 N CYS A 45 -10.884 15.241 0.794 1.00 0.61 N ATOM 713 CA CYS A 45 -11.349 14.005 0.086 1.00 0.57 C ATOM 714 C CYS A 45 -12.743 14.203 -0.532 1.00 0.57 C ATOM 715 O CYS A 45 -13.201 13.379 -1.300 1.00 0.88 O ATOM 716 CB CYS A 45 -11.387 12.915 1.159 1.00 0.65 C ATOM 717 SG CYS A 45 -9.697 12.408 1.575 1.00 0.80 S ATOM 0 H CYS A 45 -11.083 15.269 1.794 1.00 0.61 H new ATOM 0 HA CYS A 45 -10.685 13.747 -0.739 1.00 0.57 H new ATOM 0 HB2 CYS A 45 -11.895 13.285 2.049 1.00 0.65 H new ATOM 0 HB3 CYS A 45 -11.956 12.058 0.800 1.00 0.65 H new ATOM 722 N CYS A 46 -13.426 15.273 -0.201 1.00 0.61 N ATOM 723 CA CYS A 46 -14.793 15.499 -0.774 1.00 0.71 C ATOM 724 C CYS A 46 -14.716 15.830 -2.271 1.00 0.74 C ATOM 725 O CYS A 46 -15.482 15.314 -3.064 1.00 0.85 O ATOM 726 CB CYS A 46 -15.364 16.687 0.010 1.00 0.81 C ATOM 727 SG CYS A 46 -16.557 16.119 1.257 1.00 1.17 S ATOM 0 H CYS A 46 -13.099 15.997 0.438 1.00 0.61 H new ATOM 0 HA CYS A 46 -15.417 14.610 -0.687 1.00 0.71 H new ATOM 0 HB2 CYS A 46 -14.554 17.232 0.496 1.00 0.81 H new ATOM 0 HB3 CYS A 46 -15.850 17.382 -0.675 1.00 0.81 H new ATOM 732 N THR A 47 -13.809 16.691 -2.661 1.00 0.72 N ATOM 733 CA THR A 47 -13.696 17.064 -4.109 1.00 0.83 C ATOM 734 C THR A 47 -13.074 15.918 -4.917 1.00 0.77 C ATOM 735 O THR A 47 -13.528 15.596 -6.000 1.00 0.89 O ATOM 736 CB THR A 47 -12.788 18.299 -4.134 1.00 0.92 C ATOM 737 OG1 THR A 47 -13.386 19.335 -3.367 1.00 1.23 O ATOM 738 CG2 THR A 47 -12.605 18.779 -5.576 1.00 1.59 C ATOM 0 H THR A 47 -13.142 17.152 -2.042 1.00 0.72 H new ATOM 0 HA THR A 47 -14.670 17.265 -4.555 1.00 0.83 H new ATOM 0 HB THR A 47 -11.816 18.041 -3.714 1.00 0.92 H new ATOM 0 HG1 THR A 47 -12.808 20.126 -3.379 1.00 1.23 H new ATOM 0 HG21 THR A 47 -11.959 19.657 -5.588 1.00 1.59 H new ATOM 0 HG22 THR A 47 -12.150 17.985 -6.169 1.00 1.59 H new ATOM 0 HG23 THR A 47 -13.576 19.037 -6.000 1.00 1.59 H new ATOM 746 N SER A 48 -12.037 15.311 -4.403 1.00 0.65 N ATOM 747 CA SER A 48 -11.373 14.193 -5.138 1.00 0.67 C ATOM 748 C SER A 48 -11.662 12.861 -4.446 1.00 0.57 C ATOM 749 O SER A 48 -12.520 12.771 -3.591 1.00 0.52 O ATOM 750 CB SER A 48 -9.880 14.513 -5.079 1.00 0.77 C ATOM 751 OG SER A 48 -9.672 15.859 -5.486 1.00 1.19 O ATOM 0 H SER A 48 -11.619 15.542 -3.502 1.00 0.65 H new ATOM 0 HA SER A 48 -11.731 14.103 -6.164 1.00 0.67 H new ATOM 0 HB2 SER A 48 -9.504 14.365 -4.067 1.00 0.77 H new ATOM 0 HB3 SER A 48 -9.325 13.835 -5.727 1.00 0.77 H new ATOM 0 HG SER A 48 -8.715 16.068 -5.448 1.00 1.19 H new ATOM 757 N ILE A 49 -10.946 11.830 -4.810 1.00 0.67 N ATOM 758 CA ILE A 49 -11.166 10.498 -4.174 1.00 0.66 C ATOM 759 C ILE A 49 -9.883 10.053 -3.470 1.00 0.64 C ATOM 760 O ILE A 49 -8.831 9.966 -4.076 1.00 0.74 O ATOM 761 CB ILE A 49 -11.515 9.550 -5.327 1.00 0.80 C ATOM 762 CG1 ILE A 49 -12.779 10.050 -6.035 1.00 0.94 C ATOM 763 CG2 ILE A 49 -11.765 8.143 -4.771 1.00 1.19 C ATOM 764 CD1 ILE A 49 -12.994 9.261 -7.330 1.00 0.99 C ATOM 0 H ILE A 49 -10.216 11.853 -5.522 1.00 0.67 H new ATOM 0 HA ILE A 49 -11.957 10.516 -3.425 1.00 0.66 H new ATOM 0 HB ILE A 49 -10.688 9.521 -6.037 1.00 0.80 H new ATOM 0 HG12 ILE A 49 -13.643 9.935 -5.381 1.00 0.94 H new ATOM 0 HG13 ILE A 49 -12.686 11.113 -6.257 1.00 0.94 H new ATOM 0 HG21 ILE A 49 -12.013 7.467 -5.589 1.00 1.19 H new ATOM 0 HG22 ILE A 49 -10.867 7.787 -4.266 1.00 1.19 H new ATOM 0 HG23 ILE A 49 -12.592 8.174 -4.062 1.00 1.19 H new ATOM 0 HD11 ILE A 49 -13.894 9.620 -7.830 1.00 0.99 H new ATOM 0 HD12 ILE A 49 -12.135 9.398 -7.987 1.00 0.99 H new ATOM 0 HD13 ILE A 49 -13.107 8.202 -7.097 1.00 0.99 H new ATOM 776 N CYS A 50 -9.963 9.780 -2.193 1.00 0.63 N ATOM 777 CA CYS A 50 -8.750 9.348 -1.439 1.00 0.71 C ATOM 778 C CYS A 50 -8.702 7.820 -1.361 1.00 0.76 C ATOM 779 O CYS A 50 -9.667 7.179 -0.991 1.00 0.85 O ATOM 780 CB CYS A 50 -8.914 9.959 -0.045 1.00 0.74 C ATOM 781 SG CYS A 50 -8.910 11.767 -0.174 1.00 0.90 S ATOM 0 H CYS A 50 -10.818 9.838 -1.640 1.00 0.63 H new ATOM 0 HA CYS A 50 -7.824 9.671 -1.915 1.00 0.71 H new ATOM 0 HB2 CYS A 50 -9.846 9.618 0.406 1.00 0.74 H new ATOM 0 HB3 CYS A 50 -8.105 9.628 0.606 1.00 0.74 H new ATOM 786 N SER A 51 -7.585 7.238 -1.716 1.00 0.79 N ATOM 787 CA SER A 51 -7.464 5.751 -1.676 1.00 0.89 C ATOM 788 C SER A 51 -7.189 5.274 -0.248 1.00 0.76 C ATOM 789 O SER A 51 -6.817 6.046 0.615 1.00 0.66 O ATOM 790 CB SER A 51 -6.282 5.424 -2.587 1.00 1.04 C ATOM 791 OG SER A 51 -5.104 6.020 -2.062 1.00 1.01 O ATOM 0 H SER A 51 -6.750 7.731 -2.033 1.00 0.79 H new ATOM 0 HA SER A 51 -8.380 5.257 -2.001 1.00 0.89 H new ATOM 0 HB2 SER A 51 -6.154 4.344 -2.662 1.00 1.04 H new ATOM 0 HB3 SER A 51 -6.472 5.793 -3.595 1.00 1.04 H new ATOM 0 HG SER A 51 -4.344 5.810 -2.644 1.00 1.01 H new ATOM 797 N LEU A 52 -7.374 4.003 0.000 1.00 0.80 N ATOM 798 CA LEU A 52 -7.133 3.450 1.366 1.00 0.76 C ATOM 799 C LEU A 52 -5.683 3.707 1.794 1.00 0.65 C ATOM 800 O LEU A 52 -5.408 3.979 2.946 1.00 0.59 O ATOM 801 CB LEU A 52 -7.396 1.944 1.251 1.00 0.92 C ATOM 802 CG LEU A 52 -7.205 1.282 2.620 1.00 0.97 C ATOM 803 CD1 LEU A 52 -8.343 1.703 3.562 1.00 1.16 C ATOM 804 CD2 LEU A 52 -7.205 -0.240 2.454 1.00 1.25 C ATOM 0 H LEU A 52 -7.684 3.320 -0.691 1.00 0.80 H new ATOM 0 HA LEU A 52 -7.776 3.917 2.112 1.00 0.76 H new ATOM 0 HB2 LEU A 52 -8.409 1.768 0.889 1.00 0.92 H new ATOM 0 HB3 LEU A 52 -6.716 1.501 0.523 1.00 0.92 H new ATOM 0 HG LEU A 52 -6.253 1.599 3.047 1.00 0.97 H new ATOM 0 HD11 LEU A 52 -8.204 1.230 4.534 1.00 1.16 H new ATOM 0 HD12 LEU A 52 -8.335 2.786 3.681 1.00 1.16 H new ATOM 0 HD13 LEU A 52 -9.299 1.391 3.140 1.00 1.16 H new ATOM 0 HD21 LEU A 52 -7.069 -0.712 3.427 1.00 1.25 H new ATOM 0 HD22 LEU A 52 -8.155 -0.559 2.025 1.00 1.25 H new ATOM 0 HD23 LEU A 52 -6.391 -0.534 1.791 1.00 1.25 H new ATOM 816 N TYR A 53 -4.755 3.604 0.873 1.00 0.69 N ATOM 817 CA TYR A 53 -3.314 3.821 1.223 1.00 0.69 C ATOM 818 C TYR A 53 -3.113 5.217 1.817 1.00 0.61 C ATOM 819 O TYR A 53 -2.410 5.382 2.798 1.00 0.60 O ATOM 820 CB TYR A 53 -2.554 3.683 -0.091 1.00 0.85 C ATOM 821 CG TYR A 53 -1.071 3.668 0.186 1.00 0.95 C ATOM 822 CD1 TYR A 53 -0.423 2.452 0.434 1.00 1.06 C ATOM 823 CD2 TYR A 53 -0.344 4.865 0.203 1.00 1.02 C ATOM 824 CE1 TYR A 53 0.951 2.431 0.696 1.00 1.19 C ATOM 825 CE2 TYR A 53 1.031 4.844 0.466 1.00 1.19 C ATOM 826 CZ TYR A 53 1.679 3.627 0.712 1.00 1.25 C ATOM 827 OH TYR A 53 3.034 3.605 0.972 1.00 1.43 O ATOM 0 H TYR A 53 -4.932 3.379 -0.106 1.00 0.69 H new ATOM 0 HA TYR A 53 -2.964 3.107 1.969 1.00 0.69 H new ATOM 0 HB2 TYR A 53 -2.849 2.765 -0.600 1.00 0.85 H new ATOM 0 HB3 TYR A 53 -2.802 4.510 -0.756 1.00 0.85 H new ATOM 0 HD1 TYR A 53 -0.984 1.529 0.423 1.00 1.06 H new ATOM 0 HD2 TYR A 53 -0.844 5.803 0.013 1.00 1.02 H new ATOM 0 HE1 TYR A 53 1.450 1.492 0.886 1.00 1.19 H new ATOM 0 HE2 TYR A 53 1.592 5.767 0.479 1.00 1.19 H new ATOM 0 HH TYR A 53 3.387 4.519 0.945 1.00 1.43 H new ATOM 837 N GLN A 54 -3.741 6.215 1.250 1.00 0.62 N ATOM 838 CA GLN A 54 -3.600 7.593 1.805 1.00 0.64 C ATOM 839 C GLN A 54 -4.282 7.646 3.172 1.00 0.52 C ATOM 840 O GLN A 54 -3.790 8.264 4.098 1.00 0.57 O ATOM 841 CB GLN A 54 -4.288 8.518 0.798 1.00 0.77 C ATOM 842 CG GLN A 54 -3.447 8.576 -0.482 1.00 0.95 C ATOM 843 CD GLN A 54 -4.110 9.496 -1.513 1.00 1.21 C ATOM 844 OE1 GLN A 54 -5.190 10.008 -1.291 1.00 1.48 O ATOM 845 NE2 GLN A 54 -3.501 9.724 -2.645 1.00 1.58 N ATOM 0 H GLN A 54 -4.343 6.135 0.430 1.00 0.62 H new ATOM 0 HA GLN A 54 -2.561 7.891 1.947 1.00 0.64 H new ATOM 0 HB2 GLN A 54 -5.290 8.152 0.574 1.00 0.77 H new ATOM 0 HB3 GLN A 54 -4.401 9.517 1.220 1.00 0.77 H new ATOM 0 HG2 GLN A 54 -2.446 8.939 -0.251 1.00 0.95 H new ATOM 0 HG3 GLN A 54 -3.335 7.574 -0.897 1.00 0.95 H new ATOM 0 HE21 GLN A 54 -2.595 9.295 -2.832 1.00 1.58 H new ATOM 0 HE22 GLN A 54 -3.931 10.331 -3.342 1.00 1.58 H new ATOM 854 N LEU A 55 -5.404 6.978 3.312 1.00 0.47 N ATOM 855 CA LEU A 55 -6.112 6.960 4.631 1.00 0.50 C ATOM 856 C LEU A 55 -5.188 6.356 5.694 1.00 0.49 C ATOM 857 O LEU A 55 -5.090 6.845 6.803 1.00 0.58 O ATOM 858 CB LEU A 55 -7.333 6.059 4.421 1.00 0.60 C ATOM 859 CG LEU A 55 -8.278 6.691 3.395 1.00 0.68 C ATOM 860 CD1 LEU A 55 -9.423 5.719 3.088 1.00 0.86 C ATOM 861 CD2 LEU A 55 -8.848 7.999 3.957 1.00 0.80 C ATOM 0 H LEU A 55 -5.859 6.446 2.570 1.00 0.47 H new ATOM 0 HA LEU A 55 -6.399 7.957 4.965 1.00 0.50 H new ATOM 0 HB2 LEU A 55 -7.015 5.075 4.077 1.00 0.60 H new ATOM 0 HB3 LEU A 55 -7.855 5.913 5.367 1.00 0.60 H new ATOM 0 HG LEU A 55 -7.728 6.903 2.478 1.00 0.68 H new ATOM 0 HD11 LEU A 55 -10.096 6.168 2.358 1.00 0.86 H new ATOM 0 HD12 LEU A 55 -9.015 4.793 2.684 1.00 0.86 H new ATOM 0 HD13 LEU A 55 -9.973 5.504 4.004 1.00 0.86 H new ATOM 0 HD21 LEU A 55 -9.520 8.447 3.225 1.00 0.80 H new ATOM 0 HD22 LEU A 55 -9.397 7.792 4.875 1.00 0.80 H new ATOM 0 HD23 LEU A 55 -8.032 8.689 4.171 1.00 0.80 H new ATOM 873 N GLU A 56 -4.499 5.300 5.342 1.00 0.47 N ATOM 874 CA GLU A 56 -3.552 4.649 6.300 1.00 0.57 C ATOM 875 C GLU A 56 -2.472 5.642 6.731 1.00 0.60 C ATOM 876 O GLU A 56 -2.070 5.678 7.879 1.00 0.71 O ATOM 877 CB GLU A 56 -2.926 3.482 5.535 1.00 0.64 C ATOM 878 CG GLU A 56 -3.975 2.391 5.308 1.00 1.05 C ATOM 879 CD GLU A 56 -3.342 1.228 4.542 1.00 1.42 C ATOM 880 OE1 GLU A 56 -3.217 1.339 3.334 1.00 1.92 O ATOM 881 OE2 GLU A 56 -2.991 0.248 5.177 1.00 2.07 O ATOM 0 H GLU A 56 -4.552 4.857 4.425 1.00 0.47 H new ATOM 0 HA GLU A 56 -4.060 4.311 7.203 1.00 0.57 H new ATOM 0 HB2 GLU A 56 -2.536 3.829 4.578 1.00 0.64 H new ATOM 0 HB3 GLU A 56 -2.083 3.078 6.095 1.00 0.64 H new ATOM 0 HG2 GLU A 56 -4.365 2.042 6.264 1.00 1.05 H new ATOM 0 HG3 GLU A 56 -4.819 2.794 4.748 1.00 1.05 H new ATOM 888 N ASN A 57 -1.991 6.437 5.808 1.00 0.60 N ATOM 889 CA ASN A 57 -0.919 7.425 6.147 1.00 0.75 C ATOM 890 C ASN A 57 -1.422 8.389 7.226 1.00 0.82 C ATOM 891 O ASN A 57 -0.745 8.638 8.206 1.00 0.93 O ATOM 892 CB ASN A 57 -0.637 8.172 4.837 1.00 0.83 C ATOM 893 CG ASN A 57 0.455 9.220 5.061 1.00 1.27 C ATOM 894 OD1 ASN A 57 0.307 10.361 4.670 1.00 1.69 O ATOM 895 ND2 ASN A 57 1.551 8.880 5.682 1.00 1.93 N ATOM 0 H ASN A 57 -2.294 6.445 4.834 1.00 0.60 H new ATOM 0 HA ASN A 57 -0.020 6.949 6.539 1.00 0.75 H new ATOM 0 HB2 ASN A 57 -0.325 7.467 4.066 1.00 0.83 H new ATOM 0 HB3 ASN A 57 -1.547 8.653 4.479 1.00 0.83 H new ATOM 0 HD21 ASN A 57 2.284 9.572 5.839 1.00 1.93 H new ATOM 0 HD22 ASN A 57 1.675 7.922 6.010 1.00 1.93 H new ATOM 902 N TYR A 58 -2.610 8.913 7.063 1.00 0.81 N ATOM 903 CA TYR A 58 -3.168 9.840 8.094 1.00 0.94 C ATOM 904 C TYR A 58 -3.307 9.114 9.434 1.00 0.94 C ATOM 905 O TYR A 58 -3.268 9.723 10.486 1.00 1.06 O ATOM 906 CB TYR A 58 -4.540 10.271 7.576 1.00 0.98 C ATOM 907 CG TYR A 58 -4.388 11.028 6.275 1.00 1.09 C ATOM 908 CD1 TYR A 58 -3.493 12.103 6.186 1.00 1.72 C ATOM 909 CD2 TYR A 58 -5.150 10.661 5.159 1.00 1.52 C ATOM 910 CE1 TYR A 58 -3.360 12.807 4.984 1.00 1.87 C ATOM 911 CE2 TYR A 58 -5.017 11.365 3.956 1.00 1.65 C ATOM 912 CZ TYR A 58 -4.122 12.438 3.868 1.00 1.46 C ATOM 913 OH TYR A 58 -3.994 13.134 2.681 1.00 1.68 O ATOM 0 H TYR A 58 -3.217 8.740 6.262 1.00 0.81 H new ATOM 0 HA TYR A 58 -2.518 10.700 8.256 1.00 0.94 H new ATOM 0 HB2 TYR A 58 -5.172 9.396 7.425 1.00 0.98 H new ATOM 0 HB3 TYR A 58 -5.036 10.899 8.316 1.00 0.98 H new ATOM 0 HD1 TYR A 58 -2.905 12.388 7.046 1.00 1.72 H new ATOM 0 HD2 TYR A 58 -5.841 9.834 5.226 1.00 1.52 H new ATOM 0 HE1 TYR A 58 -2.670 13.635 4.917 1.00 1.87 H new ATOM 0 HE2 TYR A 58 -5.605 11.080 3.096 1.00 1.65 H new ATOM 0 HH TYR A 58 -4.594 12.748 2.009 1.00 1.68 H new ATOM 923 N CYS A 59 -3.481 7.815 9.399 1.00 0.86 N ATOM 924 CA CYS A 59 -3.636 7.041 10.665 1.00 0.93 C ATOM 925 C CYS A 59 -2.263 6.609 11.185 1.00 0.96 C ATOM 926 O CYS A 59 -1.976 5.433 11.318 1.00 1.24 O ATOM 927 CB CYS A 59 -4.473 5.820 10.274 1.00 0.92 C ATOM 928 SG CYS A 59 -5.474 5.288 11.686 1.00 1.04 S ATOM 0 H CYS A 59 -3.522 7.259 8.545 1.00 0.86 H new ATOM 0 HA CYS A 59 -4.107 7.623 11.457 1.00 0.93 H new ATOM 0 HB2 CYS A 59 -5.118 6.065 9.430 1.00 0.92 H new ATOM 0 HB3 CYS A 59 -3.821 5.008 9.952 1.00 0.92 H new ATOM 933 N ASN A 60 -1.417 7.561 11.484 1.00 1.04 N ATOM 934 CA ASN A 60 -0.055 7.225 12.006 1.00 1.11 C ATOM 935 C ASN A 60 -0.163 6.595 13.397 1.00 1.36 C ATOM 936 O ASN A 60 0.299 5.477 13.557 1.00 1.95 O ATOM 937 CB ASN A 60 0.692 8.559 12.082 1.00 1.58 C ATOM 938 CG ASN A 60 1.094 9.004 10.675 1.00 1.94 C ATOM 939 OD1 ASN A 60 1.309 8.184 9.804 1.00 2.08 O ATOM 940 ND2 ASN A 60 1.208 10.277 10.414 1.00 2.56 N ATOM 941 OXT ASN A 60 -0.705 7.242 14.278 1.00 1.82 O ATOM 0 H ASN A 60 -1.609 8.558 11.390 1.00 1.04 H new ATOM 0 HA ASN A 60 0.461 6.508 11.367 1.00 1.11 H new ATOM 0 HB2 ASN A 60 0.059 9.315 12.547 1.00 1.58 H new ATOM 0 HB3 ASN A 60 1.578 8.456 12.709 1.00 1.58 H new ATOM 0 HD21 ASN A 60 1.477 10.584 9.479 1.00 2.56 H new ATOM 0 HD22 ASN A 60 1.028 10.966 11.145 1.00 2.56 H new TER 948 ASN A 60