USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=12 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 Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.149 K(o=-0.15,f=-2.4) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.0058) USER MOD Single : A 5 HIS : no HE2:sc= -1.85 K(o=-1.8,f=-2.9!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.0877 X(o=-0.088,f=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 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 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot 81:sc= 0.443 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc=-0.00135 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.845 K(o=-0.84,f=-6.2!) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 TYR OH : rot 180:sc= -0.266 USER MOD Single : A 60 ASN : amide:sc= -1.9 X(o=-1.9,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -17.947 -3.750 -7.458 1.00 4.65 N ATOM 2 CA PHE A 1 -17.368 -2.443 -7.883 1.00 4.11 C ATOM 3 C PHE A 1 -18.050 -1.303 -7.120 1.00 3.83 C ATOM 4 O PHE A 1 -19.263 -1.229 -7.058 1.00 3.99 O ATOM 5 CB PHE A 1 -17.668 -2.350 -9.380 1.00 4.01 C ATOM 6 CG PHE A 1 -16.888 -1.209 -9.986 1.00 3.74 C ATOM 7 CD1 PHE A 1 -15.604 -1.437 -10.498 1.00 4.02 C ATOM 8 CD2 PHE A 1 -17.444 0.074 -10.039 1.00 3.61 C ATOM 9 CE1 PHE A 1 -14.878 -0.382 -11.063 1.00 4.07 C ATOM 10 CE2 PHE A 1 -16.718 1.129 -10.603 1.00 3.71 C ATOM 11 CZ PHE A 1 -15.434 0.901 -11.115 1.00 3.89 C ATOM 0 H1 PHE A 1 -17.482 -4.521 -7.978 1.00 4.65 H new ATOM 0 H2 PHE A 1 -17.797 -3.881 -6.437 1.00 4.65 H new ATOM 0 H3 PHE A 1 -18.967 -3.761 -7.662 1.00 4.65 H new ATOM 0 HA PHE A 1 -16.300 -2.369 -7.680 1.00 4.11 H new ATOM 0 HB2 PHE A 1 -17.403 -3.286 -9.872 1.00 4.01 H new ATOM 0 HB3 PHE A 1 -18.736 -2.197 -9.538 1.00 4.01 H new ATOM 0 HD1 PHE A 1 -15.174 -2.427 -10.457 1.00 4.02 H new ATOM 0 HD2 PHE A 1 -18.434 0.250 -9.644 1.00 3.61 H new ATOM 0 HE1 PHE A 1 -13.889 -0.558 -11.459 1.00 4.07 H new ATOM 0 HE2 PHE A 1 -17.148 2.119 -10.644 1.00 3.71 H new ATOM 0 HZ PHE A 1 -14.873 1.715 -11.550 1.00 3.89 H new ATOM 23 N VAL A 2 -17.280 -0.424 -6.528 1.00 3.54 N ATOM 24 CA VAL A 2 -17.866 0.696 -5.759 1.00 3.29 C ATOM 25 C VAL A 2 -17.241 2.027 -6.187 1.00 2.82 C ATOM 26 O VAL A 2 -16.166 2.068 -6.756 1.00 2.82 O ATOM 27 CB VAL A 2 -17.536 0.383 -4.294 1.00 3.58 C ATOM 28 CG1 VAL A 2 -18.162 -0.960 -3.900 1.00 4.16 C ATOM 29 CG2 VAL A 2 -16.009 0.315 -4.097 1.00 3.64 C ATOM 0 H VAL A 2 -16.260 -0.442 -6.550 1.00 3.54 H new ATOM 0 HA VAL A 2 -18.939 0.793 -5.923 1.00 3.29 H new ATOM 0 HB VAL A 2 -17.942 1.174 -3.664 1.00 3.58 H new ATOM 0 HG11 VAL A 2 -17.926 -1.180 -2.859 1.00 4.16 H new ATOM 0 HG12 VAL A 2 -19.244 -0.907 -4.024 1.00 4.16 H new ATOM 0 HG13 VAL A 2 -17.762 -1.749 -4.537 1.00 4.16 H new ATOM 0 HG21 VAL A 2 -15.786 0.092 -3.053 1.00 3.64 H new ATOM 0 HG22 VAL A 2 -15.595 -0.468 -4.732 1.00 3.64 H new ATOM 0 HG23 VAL A 2 -15.564 1.273 -4.366 1.00 3.64 H new ATOM 39 N ASN A 3 -17.912 3.108 -5.908 1.00 2.55 N ATOM 40 CA ASN A 3 -17.386 4.451 -6.277 1.00 2.20 C ATOM 41 C ASN A 3 -18.056 5.504 -5.400 1.00 1.96 C ATOM 42 O ASN A 3 -19.127 5.991 -5.710 1.00 2.06 O ATOM 43 CB ASN A 3 -17.776 4.637 -7.746 1.00 2.31 C ATOM 44 CG ASN A 3 -17.289 5.999 -8.248 1.00 2.76 C ATOM 45 OD1 ASN A 3 -16.398 6.592 -7.672 1.00 3.19 O ATOM 46 ND2 ASN A 3 -17.843 6.524 -9.307 1.00 3.31 N ATOM 0 H ASN A 3 -18.815 3.118 -5.434 1.00 2.55 H new ATOM 0 HA ASN A 3 -16.309 4.544 -6.137 1.00 2.20 H new ATOM 0 HB2 ASN A 3 -17.341 3.841 -8.350 1.00 2.31 H new ATOM 0 HB3 ASN A 3 -18.858 4.565 -7.856 1.00 2.31 H new ATOM 0 HD21 ASN A 3 -17.528 7.431 -9.651 1.00 3.31 H new ATOM 0 HD22 ASN A 3 -18.591 6.027 -9.791 1.00 3.31 H new ATOM 53 N GLN A 4 -17.439 5.847 -4.297 1.00 1.80 N ATOM 54 CA GLN A 4 -18.049 6.859 -3.384 1.00 1.63 C ATOM 55 C GLN A 4 -16.951 7.650 -2.674 1.00 1.33 C ATOM 56 O GLN A 4 -15.825 7.205 -2.554 1.00 1.28 O ATOM 57 CB GLN A 4 -18.852 6.063 -2.349 1.00 1.77 C ATOM 58 CG GLN A 4 -19.847 5.120 -3.040 1.00 2.12 C ATOM 59 CD GLN A 4 -20.711 4.432 -1.981 1.00 2.39 C ATOM 60 OE1 GLN A 4 -20.197 3.808 -1.073 1.00 2.69 O ATOM 61 NE2 GLN A 4 -22.011 4.524 -2.055 1.00 2.99 N ATOM 0 H GLN A 4 -16.542 5.471 -3.991 1.00 1.80 H new ATOM 0 HA GLN A 4 -18.675 7.564 -3.932 1.00 1.63 H new ATOM 0 HB2 GLN A 4 -18.173 5.486 -1.721 1.00 1.77 H new ATOM 0 HB3 GLN A 4 -19.389 6.748 -1.693 1.00 1.77 H new ATOM 0 HG2 GLN A 4 -20.476 5.680 -3.731 1.00 2.12 H new ATOM 0 HG3 GLN A 4 -19.311 4.375 -3.629 1.00 2.12 H new ATOM 0 HE21 GLN A 4 -22.443 5.047 -2.817 1.00 2.99 H new ATOM 0 HE22 GLN A 4 -22.595 4.072 -1.351 1.00 2.99 H new ATOM 70 N HIS A 5 -17.281 8.818 -2.205 1.00 1.23 N ATOM 71 CA HIS A 5 -16.279 9.666 -1.494 1.00 1.02 C ATOM 72 C HIS A 5 -16.137 9.229 -0.032 1.00 0.99 C ATOM 73 O HIS A 5 -17.037 8.645 0.541 1.00 1.10 O ATOM 74 CB HIS A 5 -16.838 11.085 -1.584 1.00 1.09 C ATOM 75 CG HIS A 5 -16.863 11.519 -3.024 1.00 1.18 C ATOM 76 ND1 HIS A 5 -15.746 12.037 -3.660 1.00 1.08 N ATOM 77 CD2 HIS A 5 -17.862 11.515 -3.967 1.00 1.56 C ATOM 78 CE1 HIS A 5 -16.096 12.321 -4.928 1.00 1.19 C ATOM 79 NE2 HIS A 5 -17.376 12.023 -5.168 1.00 1.50 N ATOM 0 H HIS A 5 -18.211 9.229 -2.283 1.00 1.23 H new ATOM 0 HA HIS A 5 -15.285 9.586 -1.935 1.00 1.02 H new ATOM 0 HB2 HIS A 5 -17.843 11.119 -1.164 1.00 1.09 H new ATOM 0 HB3 HIS A 5 -16.224 11.768 -0.997 1.00 1.09 H new ATOM 0 HD1 HIS A 5 -14.826 12.177 -3.243 1.00 1.08 H new ATOM 0 HD2 HIS A 5 -18.872 11.170 -3.801 1.00 1.56 H new ATOM 0 HE1 HIS A 5 -15.424 12.739 -5.663 1.00 1.19 H new ATOM 87 N LEU A 6 -15.015 9.525 0.575 1.00 0.97 N ATOM 88 CA LEU A 6 -14.799 9.153 2.001 1.00 1.05 C ATOM 89 C LEU A 6 -15.020 10.365 2.915 1.00 1.12 C ATOM 90 O LEU A 6 -14.580 10.382 4.047 1.00 1.57 O ATOM 91 CB LEU A 6 -13.346 8.689 2.071 1.00 1.22 C ATOM 92 CG LEU A 6 -13.263 7.205 1.698 1.00 1.33 C ATOM 93 CD1 LEU A 6 -12.043 6.965 0.805 1.00 1.83 C ATOM 94 CD2 LEU A 6 -13.131 6.367 2.971 1.00 1.84 C ATOM 0 H LEU A 6 -14.234 10.013 0.137 1.00 0.97 H new ATOM 0 HA LEU A 6 -15.494 8.381 2.332 1.00 1.05 H new ATOM 0 HB2 LEU A 6 -12.732 9.280 1.392 1.00 1.22 H new ATOM 0 HB3 LEU A 6 -12.952 8.845 3.075 1.00 1.22 H new ATOM 0 HG LEU A 6 -14.167 6.917 1.161 1.00 1.33 H new ATOM 0 HD11 LEU A 6 -11.987 5.909 0.542 1.00 1.83 H new ATOM 0 HD12 LEU A 6 -12.134 7.561 -0.103 1.00 1.83 H new ATOM 0 HD13 LEU A 6 -11.138 7.254 1.340 1.00 1.83 H new ATOM 0 HD21 LEU A 6 -13.072 5.311 2.707 1.00 1.84 H new ATOM 0 HD22 LEU A 6 -12.227 6.658 3.506 1.00 1.84 H new ATOM 0 HD23 LEU A 6 -14.000 6.534 3.608 1.00 1.84 H new ATOM 106 N CYS A 7 -15.693 11.375 2.425 1.00 1.04 N ATOM 107 CA CYS A 7 -15.947 12.598 3.252 1.00 1.19 C ATOM 108 C CYS A 7 -17.395 12.602 3.766 1.00 1.16 C ATOM 109 O CYS A 7 -18.081 11.599 3.728 1.00 1.02 O ATOM 110 CB CYS A 7 -15.697 13.786 2.303 1.00 1.38 C ATOM 111 SG CYS A 7 -16.850 13.745 0.898 1.00 1.25 S ATOM 0 H CYS A 7 -16.081 11.407 1.482 1.00 1.04 H new ATOM 0 HA CYS A 7 -15.303 12.643 4.131 1.00 1.19 H new ATOM 0 HB2 CYS A 7 -15.814 14.723 2.848 1.00 1.38 H new ATOM 0 HB3 CYS A 7 -14.670 13.755 1.938 1.00 1.38 H new ATOM 116 N GLY A 8 -17.879 13.745 4.192 1.00 1.38 N ATOM 117 CA GLY A 8 -19.303 13.859 4.649 1.00 1.50 C ATOM 118 C GLY A 8 -19.586 12.804 5.730 1.00 1.35 C ATOM 119 O GLY A 8 -18.696 12.406 6.459 1.00 1.29 O ATOM 0 H GLY A 8 -17.344 14.612 4.243 1.00 1.38 H new ATOM 0 HA2 GLY A 8 -19.489 14.858 5.044 1.00 1.50 H new ATOM 0 HA3 GLY A 8 -19.978 13.719 3.805 1.00 1.50 H new ATOM 123 N SER A 9 -20.811 12.348 5.839 1.00 1.36 N ATOM 124 CA SER A 9 -21.139 11.317 6.878 1.00 1.26 C ATOM 125 C SER A 9 -20.502 9.975 6.506 1.00 1.03 C ATOM 126 O SER A 9 -20.216 9.159 7.362 1.00 0.94 O ATOM 127 CB SER A 9 -22.664 11.209 6.877 1.00 1.43 C ATOM 128 OG SER A 9 -23.097 10.684 5.630 1.00 2.26 O ATOM 0 H SER A 9 -21.595 12.643 5.257 1.00 1.36 H new ATOM 0 HA SER A 9 -20.758 11.590 7.862 1.00 1.26 H new ATOM 0 HB2 SER A 9 -22.995 10.564 7.691 1.00 1.43 H new ATOM 0 HB3 SER A 9 -23.110 12.189 7.046 1.00 1.43 H new ATOM 0 HG SER A 9 -24.074 10.612 5.627 1.00 2.26 H new ATOM 134 N HIS A 10 -20.263 9.750 5.238 1.00 0.97 N ATOM 135 CA HIS A 10 -19.625 8.468 4.809 1.00 0.82 C ATOM 136 C HIS A 10 -18.218 8.371 5.412 1.00 0.71 C ATOM 137 O HIS A 10 -17.702 7.294 5.637 1.00 0.62 O ATOM 138 CB HIS A 10 -19.550 8.543 3.282 1.00 0.92 C ATOM 139 CG HIS A 10 -19.376 7.160 2.717 1.00 1.35 C ATOM 140 ND1 HIS A 10 -20.448 6.306 2.511 1.00 2.09 N ATOM 141 CD2 HIS A 10 -18.262 6.468 2.311 1.00 2.08 C ATOM 142 CE1 HIS A 10 -19.962 5.160 2.002 1.00 2.63 C ATOM 143 NE2 HIS A 10 -18.634 5.205 1.860 1.00 2.61 N ATOM 0 H HIS A 10 -20.482 10.399 4.482 1.00 0.97 H new ATOM 0 HA HIS A 10 -20.185 7.593 5.138 1.00 0.82 H new ATOM 0 HB2 HIS A 10 -20.458 8.997 2.885 1.00 0.92 H new ATOM 0 HB3 HIS A 10 -18.717 9.178 2.979 1.00 0.92 H new ATOM 0 HD2 HIS A 10 -17.251 6.846 2.338 1.00 2.08 H new ATOM 0 HE1 HIS A 10 -20.571 4.307 1.740 1.00 2.63 H new ATOM 0 HE2 HIS A 10 -18.024 4.471 1.499 1.00 2.61 H new ATOM 151 N LEU A 11 -17.600 9.498 5.675 1.00 0.85 N ATOM 152 CA LEU A 11 -16.224 9.492 6.266 1.00 0.96 C ATOM 153 C LEU A 11 -16.234 8.774 7.620 1.00 0.88 C ATOM 154 O LEU A 11 -15.426 7.900 7.873 1.00 0.84 O ATOM 155 CB LEU A 11 -15.876 10.976 6.455 1.00 1.26 C ATOM 156 CG LEU A 11 -14.495 11.124 7.119 1.00 1.47 C ATOM 157 CD1 LEU A 11 -13.667 12.174 6.374 1.00 2.07 C ATOM 158 CD2 LEU A 11 -14.672 11.572 8.575 1.00 2.00 C ATOM 0 H LEU A 11 -17.991 10.425 5.505 1.00 0.85 H new ATOM 0 HA LEU A 11 -15.502 8.974 5.634 1.00 0.96 H new ATOM 0 HB2 LEU A 11 -15.878 11.482 5.490 1.00 1.26 H new ATOM 0 HB3 LEU A 11 -16.636 11.459 7.070 1.00 1.26 H new ATOM 0 HG LEU A 11 -13.981 10.163 7.085 1.00 1.47 H new ATOM 0 HD11 LEU A 11 -12.691 12.273 6.850 1.00 2.07 H new ATOM 0 HD12 LEU A 11 -13.535 11.865 5.337 1.00 2.07 H new ATOM 0 HD13 LEU A 11 -14.184 13.133 6.404 1.00 2.07 H new ATOM 0 HD21 LEU A 11 -13.694 11.677 9.045 1.00 2.00 H new ATOM 0 HD22 LEU A 11 -15.191 12.530 8.600 1.00 2.00 H new ATOM 0 HD23 LEU A 11 -15.257 10.828 9.116 1.00 2.00 H new ATOM 170 N VAL A 12 -17.144 9.140 8.487 1.00 0.95 N ATOM 171 CA VAL A 12 -17.208 8.483 9.827 1.00 0.99 C ATOM 172 C VAL A 12 -17.567 7.006 9.651 1.00 0.79 C ATOM 173 O VAL A 12 -16.919 6.127 10.188 1.00 0.75 O ATOM 174 CB VAL A 12 -18.317 9.234 10.582 1.00 1.19 C ATOM 175 CG1 VAL A 12 -18.584 8.565 11.936 1.00 1.33 C ATOM 176 CG2 VAL A 12 -17.880 10.682 10.812 1.00 1.43 C ATOM 0 H VAL A 12 -17.844 9.864 8.325 1.00 0.95 H new ATOM 0 HA VAL A 12 -16.262 8.521 10.367 1.00 0.99 H new ATOM 0 HB VAL A 12 -19.230 9.210 9.988 1.00 1.19 H new ATOM 0 HG11 VAL A 12 -19.371 9.107 12.460 1.00 1.33 H new ATOM 0 HG12 VAL A 12 -18.897 7.533 11.777 1.00 1.33 H new ATOM 0 HG13 VAL A 12 -17.673 8.579 12.535 1.00 1.33 H new ATOM 0 HG21 VAL A 12 -18.664 11.218 11.347 1.00 1.43 H new ATOM 0 HG22 VAL A 12 -16.963 10.696 11.401 1.00 1.43 H new ATOM 0 HG23 VAL A 12 -17.701 11.165 9.851 1.00 1.43 H new ATOM 186 N GLU A 13 -18.599 6.739 8.900 1.00 0.74 N ATOM 187 CA GLU A 13 -19.026 5.328 8.668 1.00 0.69 C ATOM 188 C GLU A 13 -17.899 4.528 8.002 1.00 0.52 C ATOM 189 O GLU A 13 -17.563 3.437 8.422 1.00 0.55 O ATOM 190 CB GLU A 13 -20.242 5.431 7.737 1.00 0.81 C ATOM 191 CG GLU A 13 -20.791 4.031 7.433 1.00 1.18 C ATOM 192 CD GLU A 13 -21.279 3.356 8.725 1.00 1.56 C ATOM 193 OE1 GLU A 13 -21.385 4.036 9.735 1.00 2.23 O ATOM 194 OE2 GLU A 13 -21.542 2.166 8.679 1.00 2.03 O ATOM 0 H GLU A 13 -19.170 7.443 8.433 1.00 0.74 H new ATOM 0 HA GLU A 13 -19.266 4.812 9.598 1.00 0.69 H new ATOM 0 HB2 GLU A 13 -21.016 6.041 8.203 1.00 0.81 H new ATOM 0 HB3 GLU A 13 -19.959 5.929 6.810 1.00 0.81 H new ATOM 0 HG2 GLU A 13 -21.612 4.102 6.720 1.00 1.18 H new ATOM 0 HG3 GLU A 13 -20.016 3.422 6.967 1.00 1.18 H new ATOM 201 N ALA A 14 -17.337 5.063 6.952 1.00 0.47 N ATOM 202 CA ALA A 14 -16.247 4.350 6.216 1.00 0.50 C ATOM 203 C ALA A 14 -15.006 4.127 7.091 1.00 0.53 C ATOM 204 O ALA A 14 -14.461 3.042 7.136 1.00 0.60 O ATOM 205 CB ALA A 14 -15.896 5.265 5.040 1.00 0.64 C ATOM 0 H ALA A 14 -17.588 5.974 6.567 1.00 0.47 H new ATOM 0 HA ALA A 14 -16.577 3.359 5.903 1.00 0.50 H new ATOM 0 HB1 ALA A 14 -15.101 4.810 4.450 1.00 0.64 H new ATOM 0 HB2 ALA A 14 -16.777 5.407 4.414 1.00 0.64 H new ATOM 0 HB3 ALA A 14 -15.560 6.231 5.418 1.00 0.64 H new ATOM 211 N LEU A 15 -14.539 5.149 7.761 1.00 0.60 N ATOM 212 CA LEU A 15 -13.306 4.998 8.601 1.00 0.75 C ATOM 213 C LEU A 15 -13.486 3.944 9.697 1.00 0.69 C ATOM 214 O LEU A 15 -12.631 3.101 9.890 1.00 0.76 O ATOM 215 CB LEU A 15 -13.071 6.378 9.223 1.00 0.93 C ATOM 216 CG LEU A 15 -12.513 7.330 8.163 1.00 1.08 C ATOM 217 CD1 LEU A 15 -12.515 8.759 8.709 1.00 1.31 C ATOM 218 CD2 LEU A 15 -11.076 6.923 7.824 1.00 1.28 C ATOM 0 H LEU A 15 -14.955 6.080 7.765 1.00 0.60 H new ATOM 0 HA LEU A 15 -12.462 4.662 7.998 1.00 0.75 H new ATOM 0 HB2 LEU A 15 -14.005 6.771 9.624 1.00 0.93 H new ATOM 0 HB3 LEU A 15 -12.374 6.298 10.058 1.00 0.93 H new ATOM 0 HG LEU A 15 -13.132 7.280 7.267 1.00 1.08 H new ATOM 0 HD11 LEU A 15 -12.118 9.437 7.954 1.00 1.31 H new ATOM 0 HD12 LEU A 15 -13.535 9.052 8.959 1.00 1.31 H new ATOM 0 HD13 LEU A 15 -11.894 8.808 9.604 1.00 1.31 H new ATOM 0 HD21 LEU A 15 -10.675 7.599 7.069 1.00 1.28 H new ATOM 0 HD22 LEU A 15 -10.461 6.977 8.722 1.00 1.28 H new ATOM 0 HD23 LEU A 15 -11.068 5.903 7.439 1.00 1.28 H new ATOM 230 N TYR A 16 -14.572 3.987 10.422 1.00 0.65 N ATOM 231 CA TYR A 16 -14.776 2.985 11.516 1.00 0.75 C ATOM 232 C TYR A 16 -14.894 1.562 10.956 1.00 0.75 C ATOM 233 O TYR A 16 -14.357 0.627 11.520 1.00 0.87 O ATOM 234 CB TYR A 16 -16.071 3.405 12.214 1.00 0.86 C ATOM 235 CG TYR A 16 -15.765 4.477 13.235 1.00 1.08 C ATOM 236 CD1 TYR A 16 -15.259 5.717 12.825 1.00 1.83 C ATOM 237 CD2 TYR A 16 -15.982 4.227 14.596 1.00 1.70 C ATOM 238 CE1 TYR A 16 -14.973 6.707 13.773 1.00 2.37 C ATOM 239 CE2 TYR A 16 -15.696 5.216 15.544 1.00 2.32 C ATOM 240 CZ TYR A 16 -15.191 6.458 15.133 1.00 2.43 C ATOM 241 OH TYR A 16 -14.909 7.442 16.066 1.00 3.19 O ATOM 0 H TYR A 16 -15.324 4.667 10.308 1.00 0.65 H new ATOM 0 HA TYR A 16 -13.930 2.968 12.203 1.00 0.75 H new ATOM 0 HB2 TYR A 16 -16.787 3.778 11.482 1.00 0.86 H new ATOM 0 HB3 TYR A 16 -16.531 2.545 12.700 1.00 0.86 H new ATOM 0 HD1 TYR A 16 -15.089 5.910 11.776 1.00 1.83 H new ATOM 0 HD2 TYR A 16 -16.370 3.271 14.914 1.00 1.70 H new ATOM 0 HE1 TYR A 16 -14.584 7.663 13.455 1.00 2.37 H new ATOM 0 HE2 TYR A 16 -15.864 5.023 16.593 1.00 2.32 H new ATOM 0 HH TYR A 16 -15.117 7.110 16.964 1.00 3.19 H new ATOM 251 N LEU A 17 -15.596 1.386 9.863 1.00 0.72 N ATOM 252 CA LEU A 17 -15.749 0.016 9.286 1.00 0.88 C ATOM 253 C LEU A 17 -14.432 -0.495 8.692 1.00 0.93 C ATOM 254 O LEU A 17 -14.092 -1.655 8.833 1.00 1.11 O ATOM 255 CB LEU A 17 -16.799 0.154 8.191 1.00 0.92 C ATOM 256 CG LEU A 17 -18.170 0.411 8.816 1.00 1.02 C ATOM 257 CD1 LEU A 17 -19.186 0.691 7.708 1.00 1.29 C ATOM 258 CD2 LEU A 17 -18.610 -0.820 9.617 1.00 1.38 C ATOM 0 H LEU A 17 -16.068 2.129 9.348 1.00 0.72 H new ATOM 0 HA LEU A 17 -16.039 -0.702 10.053 1.00 0.88 H new ATOM 0 HB2 LEU A 17 -16.535 0.973 7.523 1.00 0.92 H new ATOM 0 HB3 LEU A 17 -16.829 -0.753 7.587 1.00 0.92 H new ATOM 0 HG LEU A 17 -18.111 1.271 9.483 1.00 1.02 H new ATOM 0 HD11 LEU A 17 -20.165 0.875 8.150 1.00 1.29 H new ATOM 0 HD12 LEU A 17 -18.874 1.568 7.141 1.00 1.29 H new ATOM 0 HD13 LEU A 17 -19.244 -0.170 7.042 1.00 1.29 H new ATOM 0 HD21 LEU A 17 -19.588 -0.634 10.062 1.00 1.38 H new ATOM 0 HD22 LEU A 17 -18.671 -1.683 8.954 1.00 1.38 H new ATOM 0 HD23 LEU A 17 -17.885 -1.019 10.406 1.00 1.38 H new ATOM 270 N VAL A 18 -13.699 0.354 8.017 1.00 0.85 N ATOM 271 CA VAL A 18 -12.411 -0.088 7.398 1.00 1.03 C ATOM 272 C VAL A 18 -11.311 -0.228 8.459 1.00 1.05 C ATOM 273 O VAL A 18 -10.745 -1.290 8.639 1.00 1.22 O ATOM 274 CB VAL A 18 -12.074 0.998 6.372 1.00 1.07 C ATOM 275 CG1 VAL A 18 -10.694 0.744 5.752 1.00 1.30 C ATOM 276 CG2 VAL A 18 -13.127 0.982 5.260 1.00 1.09 C ATOM 0 H VAL A 18 -13.936 1.335 7.867 1.00 0.85 H new ATOM 0 HA VAL A 18 -12.492 -1.069 6.930 1.00 1.03 H new ATOM 0 HB VAL A 18 -12.065 1.965 6.875 1.00 1.07 H new ATOM 0 HG11 VAL A 18 -10.472 1.526 5.026 1.00 1.30 H new ATOM 0 HG12 VAL A 18 -9.936 0.751 6.536 1.00 1.30 H new ATOM 0 HG13 VAL A 18 -10.692 -0.225 5.254 1.00 1.30 H new ATOM 0 HG21 VAL A 18 -12.893 1.753 4.526 1.00 1.09 H new ATOM 0 HG22 VAL A 18 -13.128 0.006 4.774 1.00 1.09 H new ATOM 0 HG23 VAL A 18 -14.111 1.175 5.688 1.00 1.09 H new ATOM 286 N CYS A 19 -10.998 0.839 9.147 1.00 0.93 N ATOM 287 CA CYS A 19 -9.920 0.777 10.186 1.00 0.99 C ATOM 288 C CYS A 19 -10.376 -0.010 11.417 1.00 1.04 C ATOM 289 O CYS A 19 -9.616 -0.770 11.988 1.00 1.27 O ATOM 290 CB CYS A 19 -9.631 2.226 10.558 1.00 0.93 C ATOM 291 SG CYS A 19 -8.555 2.968 9.307 1.00 1.05 S ATOM 0 H CYS A 19 -11.440 1.751 9.036 1.00 0.93 H new ATOM 0 HA CYS A 19 -9.035 0.266 9.806 1.00 0.99 H new ATOM 0 HB2 CYS A 19 -10.563 2.787 10.630 1.00 0.93 H new ATOM 0 HB3 CYS A 19 -9.154 2.273 11.537 1.00 0.93 H new ATOM 296 N GLY A 20 -11.604 0.167 11.830 1.00 1.09 N ATOM 297 CA GLY A 20 -12.107 -0.566 13.024 1.00 1.26 C ATOM 298 C GLY A 20 -11.614 0.108 14.315 1.00 1.30 C ATOM 299 O GLY A 20 -11.757 -0.439 15.393 1.00 1.50 O ATOM 0 H GLY A 20 -12.280 0.790 11.389 1.00 1.09 H new ATOM 0 HA2 GLY A 20 -13.197 -0.589 13.012 1.00 1.26 H new ATOM 0 HA3 GLY A 20 -11.766 -1.601 12.994 1.00 1.26 H new ATOM 303 N GLU A 21 -11.032 1.285 14.223 1.00 1.60 N ATOM 304 CA GLU A 21 -10.534 1.979 15.445 1.00 1.74 C ATOM 305 C GLU A 21 -11.554 3.010 15.935 1.00 1.67 C ATOM 306 O GLU A 21 -11.903 3.935 15.225 1.00 1.99 O ATOM 307 CB GLU A 21 -9.241 2.673 15.014 1.00 2.08 C ATOM 308 CG GLU A 21 -8.150 1.625 14.763 1.00 2.54 C ATOM 309 CD GLU A 21 -6.844 2.309 14.329 1.00 3.22 C ATOM 310 OE1 GLU A 21 -6.870 3.500 14.054 1.00 3.90 O ATOM 311 OE2 GLU A 21 -5.836 1.624 14.273 1.00 3.49 O ATOM 0 H GLU A 21 -10.883 1.790 13.350 1.00 1.60 H new ATOM 0 HA GLU A 21 -10.371 1.282 16.267 1.00 1.74 H new ATOM 0 HB2 GLU A 21 -9.414 3.256 14.109 1.00 2.08 H new ATOM 0 HB3 GLU A 21 -8.917 3.371 15.786 1.00 2.08 H new ATOM 0 HG2 GLU A 21 -7.980 1.043 15.669 1.00 2.54 H new ATOM 0 HG3 GLU A 21 -8.477 0.927 13.992 1.00 2.54 H new ATOM 318 N ARG A 22 -12.034 2.855 17.144 1.00 1.74 N ATOM 319 CA ARG A 22 -13.032 3.818 17.689 1.00 1.98 C ATOM 320 C ARG A 22 -12.345 5.074 18.246 1.00 2.07 C ATOM 321 O ARG A 22 -12.992 6.075 18.492 1.00 2.34 O ATOM 322 CB ARG A 22 -13.744 3.073 18.820 1.00 2.24 C ATOM 323 CG ARG A 22 -14.628 1.968 18.242 1.00 2.68 C ATOM 324 CD ARG A 22 -15.340 1.241 19.385 1.00 3.12 C ATOM 325 NE ARG A 22 -16.164 0.193 18.723 1.00 3.76 N ATOM 326 CZ ARG A 22 -15.872 -1.068 18.889 1.00 4.38 C ATOM 327 NH1 ARG A 22 -16.359 -1.721 19.909 1.00 5.04 N ATOM 328 NH2 ARG A 22 -15.093 -1.675 18.036 1.00 4.68 N ATOM 0 H ARG A 22 -11.775 2.099 17.777 1.00 1.74 H new ATOM 0 HA ARG A 22 -13.720 4.151 16.912 1.00 1.98 H new ATOM 0 HB2 ARG A 22 -13.010 2.644 19.502 1.00 2.24 H new ATOM 0 HB3 ARG A 22 -14.350 3.769 19.400 1.00 2.24 H new ATOM 0 HG2 ARG A 22 -15.359 2.393 17.555 1.00 2.68 H new ATOM 0 HG3 ARG A 22 -14.023 1.265 17.669 1.00 2.68 H new ATOM 0 HD2 ARG A 22 -14.624 0.800 20.079 1.00 3.12 H new ATOM 0 HD3 ARG A 22 -15.962 1.926 19.961 1.00 3.12 H new ATOM 0 HE ARG A 22 -16.957 0.460 18.140 1.00 3.76 H new ATOM 0 HH11 ARG A 22 -16.967 -1.246 20.576 1.00 5.04 H new ATOM 0 HH12 ARG A 22 -16.131 -2.707 20.039 1.00 5.04 H new ATOM 0 HH21 ARG A 22 -14.712 -1.164 17.240 1.00 4.68 H new ATOM 0 HH22 ARG A 22 -14.865 -2.661 18.166 1.00 4.68 H new ATOM 342 N GLY A 23 -11.051 5.027 18.471 1.00 2.11 N ATOM 343 CA GLY A 23 -10.350 6.219 19.040 1.00 2.42 C ATOM 344 C GLY A 23 -9.378 6.823 18.022 1.00 2.30 C ATOM 345 O GLY A 23 -8.180 6.632 18.110 1.00 2.34 O ATOM 0 H GLY A 23 -10.456 4.220 18.286 1.00 2.11 H new ATOM 0 HA2 GLY A 23 -11.083 6.969 19.337 1.00 2.42 H new ATOM 0 HA3 GLY A 23 -9.807 5.930 19.940 1.00 2.42 H new ATOM 349 N PHE A 24 -9.883 7.574 17.075 1.00 2.29 N ATOM 350 CA PHE A 24 -8.988 8.222 16.067 1.00 2.27 C ATOM 351 C PHE A 24 -8.355 9.484 16.664 1.00 2.05 C ATOM 352 O PHE A 24 -9.034 10.294 17.267 1.00 2.01 O ATOM 353 CB PHE A 24 -9.896 8.592 14.894 1.00 2.47 C ATOM 354 CG PHE A 24 -9.884 7.486 13.867 1.00 2.21 C ATOM 355 CD1 PHE A 24 -8.833 7.405 12.946 1.00 2.54 C ATOM 356 CD2 PHE A 24 -10.923 6.548 13.828 1.00 2.15 C ATOM 357 CE1 PHE A 24 -8.819 6.386 11.986 1.00 2.65 C ATOM 358 CE2 PHE A 24 -10.908 5.528 12.869 1.00 2.24 C ATOM 359 CZ PHE A 24 -9.856 5.447 11.948 1.00 2.41 C ATOM 0 H PHE A 24 -10.878 7.767 16.956 1.00 2.29 H new ATOM 0 HA PHE A 24 -8.176 7.564 15.758 1.00 2.27 H new ATOM 0 HB2 PHE A 24 -10.913 8.760 15.249 1.00 2.47 H new ATOM 0 HB3 PHE A 24 -9.558 9.524 14.441 1.00 2.47 H new ATOM 0 HD1 PHE A 24 -8.032 8.129 12.976 1.00 2.54 H new ATOM 0 HD2 PHE A 24 -11.735 6.611 14.537 1.00 2.15 H new ATOM 0 HE1 PHE A 24 -8.008 6.325 11.275 1.00 2.65 H new ATOM 0 HE2 PHE A 24 -11.708 4.803 12.839 1.00 2.24 H new ATOM 0 HZ PHE A 24 -9.845 4.660 11.209 1.00 2.41 H new ATOM 369 N PHE A 25 -7.067 9.666 16.492 1.00 2.09 N ATOM 370 CA PHE A 25 -6.407 10.882 17.039 1.00 2.06 C ATOM 371 C PHE A 25 -6.772 12.071 16.153 1.00 1.84 C ATOM 372 O PHE A 25 -7.377 13.030 16.591 1.00 1.94 O ATOM 373 CB PHE A 25 -4.901 10.601 16.968 1.00 2.36 C ATOM 374 CG PHE A 25 -4.568 9.374 17.785 1.00 2.71 C ATOM 375 CD1 PHE A 25 -4.308 9.488 19.156 1.00 3.31 C ATOM 376 CD2 PHE A 25 -4.519 8.119 17.165 1.00 3.27 C ATOM 377 CE1 PHE A 25 -3.999 8.346 19.906 1.00 4.18 C ATOM 378 CE2 PHE A 25 -4.211 6.978 17.915 1.00 4.14 C ATOM 379 CZ PHE A 25 -3.951 7.091 19.286 1.00 4.50 C ATOM 0 H PHE A 25 -6.450 9.023 15.996 1.00 2.09 H new ATOM 0 HA PHE A 25 -6.714 11.110 18.060 1.00 2.06 H new ATOM 0 HB2 PHE A 25 -4.599 10.452 15.932 1.00 2.36 H new ATOM 0 HB3 PHE A 25 -4.344 11.460 17.342 1.00 2.36 H new ATOM 0 HD1 PHE A 25 -4.346 10.455 19.635 1.00 3.31 H new ATOM 0 HD2 PHE A 25 -4.719 8.032 16.107 1.00 3.27 H new ATOM 0 HE1 PHE A 25 -3.798 8.433 20.963 1.00 4.18 H new ATOM 0 HE2 PHE A 25 -4.174 6.011 17.436 1.00 4.14 H new ATOM 0 HZ PHE A 25 -3.714 6.211 19.865 1.00 4.50 H new ATOM 389 N TYR A 26 -6.417 11.988 14.893 1.00 1.73 N ATOM 390 CA TYR A 26 -6.732 13.076 13.911 1.00 1.67 C ATOM 391 C TYR A 26 -6.455 14.471 14.484 1.00 1.87 C ATOM 392 O TYR A 26 -7.221 15.392 14.274 1.00 2.01 O ATOM 393 CB TYR A 26 -8.224 12.910 13.586 1.00 1.64 C ATOM 394 CG TYR A 26 -8.394 12.241 12.234 1.00 1.64 C ATOM 395 CD1 TYR A 26 -7.696 12.719 11.115 1.00 2.15 C ATOM 396 CD2 TYR A 26 -9.252 11.143 12.101 1.00 1.89 C ATOM 397 CE1 TYR A 26 -7.855 12.100 9.871 1.00 2.38 C ATOM 398 CE2 TYR A 26 -9.412 10.524 10.856 1.00 2.02 C ATOM 399 CZ TYR A 26 -8.713 11.002 9.741 1.00 2.05 C ATOM 400 OH TYR A 26 -8.869 10.390 8.514 1.00 2.39 O ATOM 0 H TYR A 26 -5.912 11.196 14.495 1.00 1.73 H new ATOM 0 HA TYR A 26 -6.102 12.994 13.025 1.00 1.67 H new ATOM 0 HB2 TYR A 26 -8.708 12.313 14.359 1.00 1.64 H new ATOM 0 HB3 TYR A 26 -8.714 13.884 13.582 1.00 1.64 H new ATOM 0 HD1 TYR A 26 -7.034 13.567 11.214 1.00 2.15 H new ATOM 0 HD2 TYR A 26 -9.791 10.773 12.960 1.00 1.89 H new ATOM 0 HE1 TYR A 26 -7.316 12.469 9.011 1.00 2.38 H new ATOM 0 HE2 TYR A 26 -10.075 9.677 10.755 1.00 2.02 H new ATOM 0 HH TYR A 26 -9.499 9.644 8.598 1.00 2.39 H new ATOM 410 N THR A 27 -5.366 14.636 15.191 1.00 2.11 N ATOM 411 CA THR A 27 -5.049 15.979 15.760 1.00 2.44 C ATOM 412 C THR A 27 -4.587 16.913 14.624 1.00 2.63 C ATOM 413 O THR A 27 -3.549 16.690 14.034 1.00 2.92 O ATOM 414 CB THR A 27 -3.916 15.743 16.771 1.00 2.86 C ATOM 415 OG1 THR A 27 -3.518 16.988 17.331 1.00 3.33 O ATOM 416 CG2 THR A 27 -2.712 15.087 16.083 1.00 3.59 C ATOM 0 H THR A 27 -4.687 13.903 15.397 1.00 2.11 H new ATOM 0 HA THR A 27 -5.909 16.446 16.240 1.00 2.44 H new ATOM 0 HB THR A 27 -4.277 15.080 17.557 1.00 2.86 H new ATOM 0 HG1 THR A 27 -2.796 16.840 17.977 1.00 3.33 H new ATOM 0 HG21 THR A 27 -1.919 14.927 16.813 1.00 3.59 H new ATOM 0 HG22 THR A 27 -3.013 14.129 15.658 1.00 3.59 H new ATOM 0 HG23 THR A 27 -2.348 15.738 15.288 1.00 3.59 H new ATOM 424 N PRO A 28 -5.385 17.922 14.326 1.00 2.83 N ATOM 425 CA PRO A 28 -5.042 18.851 13.231 1.00 3.27 C ATOM 426 C PRO A 28 -4.221 20.034 13.745 1.00 3.39 C ATOM 427 O PRO A 28 -3.832 20.086 14.896 1.00 3.34 O ATOM 428 CB PRO A 28 -6.407 19.326 12.745 1.00 3.69 C ATOM 429 CG PRO A 28 -7.339 19.166 13.915 1.00 3.60 C ATOM 430 CD PRO A 28 -6.658 18.300 14.951 1.00 3.06 C ATOM 0 HA PRO A 28 -4.437 18.384 12.454 1.00 3.27 H new ATOM 0 HB2 PRO A 28 -6.365 20.365 12.418 1.00 3.69 H new ATOM 0 HB3 PRO A 28 -6.745 18.737 11.893 1.00 3.69 H new ATOM 0 HG2 PRO A 28 -7.588 20.139 14.338 1.00 3.60 H new ATOM 0 HG3 PRO A 28 -8.275 18.709 13.595 1.00 3.60 H new ATOM 0 HD2 PRO A 28 -6.498 18.844 15.882 1.00 3.06 H new ATOM 0 HD3 PRO A 28 -7.258 17.423 15.193 1.00 3.06 H new ATOM 438 N LYS A 29 -3.966 20.987 12.888 1.00 3.87 N ATOM 439 CA LYS A 29 -3.181 22.185 13.294 1.00 4.17 C ATOM 440 C LYS A 29 -4.004 23.052 14.251 1.00 3.92 C ATOM 441 O LYS A 29 -3.470 23.713 15.120 1.00 4.24 O ATOM 442 CB LYS A 29 -2.882 22.931 11.993 1.00 4.89 C ATOM 443 CG LYS A 29 -1.995 24.140 12.289 1.00 5.31 C ATOM 444 CD LYS A 29 -1.294 24.581 11.004 1.00 6.11 C ATOM 445 CE LYS A 29 -0.083 23.679 10.755 1.00 6.67 C ATOM 446 NZ LYS A 29 0.336 23.969 9.355 1.00 7.38 N ATOM 0 H LYS A 29 -4.272 20.985 11.915 1.00 3.87 H new ATOM 0 HA LYS A 29 -2.263 21.922 13.820 1.00 4.17 H new ATOM 0 HB2 LYS A 29 -2.385 22.266 11.287 1.00 4.89 H new ATOM 0 HB3 LYS A 29 -3.812 23.255 11.525 1.00 4.89 H new ATOM 0 HG2 LYS A 29 -2.596 24.957 12.687 1.00 5.31 H new ATOM 0 HG3 LYS A 29 -1.257 23.886 13.050 1.00 5.31 H new ATOM 0 HD2 LYS A 29 -1.984 24.524 10.162 1.00 6.11 H new ATOM 0 HD3 LYS A 29 -0.977 25.621 11.087 1.00 6.11 H new ATOM 0 HE2 LYS A 29 0.720 23.894 11.460 1.00 6.67 H new ATOM 0 HE3 LYS A 29 -0.342 22.628 10.879 1.00 6.67 H new ATOM 0 HZ1 LYS A 29 1.163 23.387 9.112 1.00 7.38 H new ATOM 0 HZ2 LYS A 29 -0.446 23.748 8.706 1.00 7.38 H new ATOM 0 HZ3 LYS A 29 0.584 24.975 9.268 1.00 7.38 H new ATOM 460 N THR A 30 -5.308 23.050 14.093 1.00 3.73 N ATOM 461 CA THR A 30 -6.195 23.867 14.986 1.00 3.92 C ATOM 462 C THR A 30 -5.781 25.344 14.955 1.00 4.29 C ATOM 463 O THR A 30 -5.371 25.905 15.954 1.00 4.57 O ATOM 464 CB THR A 30 -6.020 23.276 16.392 1.00 3.99 C ATOM 465 OG1 THR A 30 -6.296 21.882 16.351 1.00 4.20 O ATOM 466 CG2 THR A 30 -6.984 23.958 17.365 1.00 4.44 C ATOM 0 H THR A 30 -5.800 22.513 13.378 1.00 3.73 H new ATOM 0 HA THR A 30 -7.236 23.831 14.665 1.00 3.92 H new ATOM 0 HB THR A 30 -4.996 23.440 16.729 1.00 3.99 H new ATOM 0 HG1 THR A 30 -6.184 21.500 17.246 1.00 4.20 H new ATOM 0 HG21 THR A 30 -6.855 23.535 18.361 1.00 4.44 H new ATOM 0 HG22 THR A 30 -6.774 25.027 17.395 1.00 4.44 H new ATOM 0 HG23 THR A 30 -8.010 23.799 17.033 1.00 4.44 H new ATOM 474 N ARG A 31 -5.891 25.976 13.811 1.00 4.63 N ATOM 475 CA ARG A 31 -5.514 27.415 13.698 1.00 5.24 C ATOM 476 C ARG A 31 -6.345 28.095 12.599 1.00 5.26 C ATOM 477 O ARG A 31 -6.750 27.468 11.638 1.00 5.68 O ATOM 478 CB ARG A 31 -4.029 27.425 13.320 1.00 5.68 C ATOM 479 CG ARG A 31 -3.176 26.953 14.502 1.00 6.06 C ATOM 480 CD ARG A 31 -1.696 27.048 14.127 1.00 6.74 C ATOM 481 NE ARG A 31 -0.970 26.381 15.243 1.00 7.24 N ATOM 482 CZ ARG A 31 0.156 26.878 15.682 1.00 8.20 C ATOM 483 NH1 ARG A 31 1.021 27.382 14.843 1.00 8.74 N ATOM 484 NH2 ARG A 31 0.417 26.870 16.961 1.00 8.82 N ATOM 0 H ARG A 31 -6.228 25.551 12.947 1.00 4.63 H new ATOM 0 HA ARG A 31 -5.698 27.955 14.627 1.00 5.24 H new ATOM 0 HB2 ARG A 31 -3.861 26.777 12.460 1.00 5.68 H new ATOM 0 HB3 ARG A 31 -3.729 28.430 13.025 1.00 5.68 H new ATOM 0 HG2 ARG A 31 -3.380 27.565 15.380 1.00 6.06 H new ATOM 0 HG3 ARG A 31 -3.432 25.926 14.763 1.00 6.06 H new ATOM 0 HD2 ARG A 31 -1.498 26.553 13.176 1.00 6.74 H new ATOM 0 HD3 ARG A 31 -1.383 28.086 14.018 1.00 6.74 H new ATOM 0 HE ARG A 31 -1.352 25.535 15.665 1.00 7.24 H new ATOM 0 HH11 ARG A 31 0.818 27.388 13.843 1.00 8.74 H new ATOM 0 HH12 ARG A 31 1.899 27.770 15.187 1.00 8.74 H new ATOM 0 HH21 ARG A 31 -0.258 26.476 17.617 1.00 8.82 H new ATOM 0 HH22 ARG A 31 1.296 27.258 17.305 1.00 8.82 H new ATOM 498 N ARG A 32 -6.607 29.371 12.745 1.00 5.15 N ATOM 499 CA ARG A 32 -7.418 30.105 11.728 1.00 5.44 C ATOM 500 C ARG A 32 -6.557 30.589 10.543 1.00 5.23 C ATOM 501 O ARG A 32 -7.078 31.033 9.537 1.00 5.46 O ATOM 502 CB ARG A 32 -8.029 31.293 12.490 1.00 5.71 C ATOM 503 CG ARG A 32 -6.936 32.298 12.866 1.00 6.10 C ATOM 504 CD ARG A 32 -7.550 33.477 13.623 1.00 6.55 C ATOM 505 NE ARG A 32 -6.399 34.372 13.926 1.00 6.95 N ATOM 506 CZ ARG A 32 -6.504 35.660 13.741 1.00 7.33 C ATOM 507 NH1 ARG A 32 -7.014 36.122 12.631 1.00 7.51 N ATOM 508 NH2 ARG A 32 -6.098 36.486 14.665 1.00 7.82 N ATOM 0 H ARG A 32 -6.291 29.938 13.532 1.00 5.15 H new ATOM 0 HA ARG A 32 -8.179 29.462 11.287 1.00 5.44 H new ATOM 0 HB2 ARG A 32 -8.785 31.780 11.874 1.00 5.71 H new ATOM 0 HB3 ARG A 32 -8.532 30.938 13.390 1.00 5.71 H new ATOM 0 HG2 ARG A 32 -6.180 31.812 13.483 1.00 6.10 H new ATOM 0 HG3 ARG A 32 -6.433 32.654 11.967 1.00 6.10 H new ATOM 0 HD2 ARG A 32 -8.300 33.988 13.019 1.00 6.55 H new ATOM 0 HD3 ARG A 32 -8.046 33.147 14.536 1.00 6.55 H new ATOM 0 HE ARG A 32 -5.527 33.978 14.279 1.00 6.95 H new ATOM 0 HH11 ARG A 32 -7.331 35.476 11.908 1.00 7.51 H new ATOM 0 HH12 ARG A 32 -7.096 37.129 12.487 1.00 7.51 H new ATOM 0 HH21 ARG A 32 -5.699 36.126 15.532 1.00 7.82 H new ATOM 0 HH22 ARG A 32 -6.180 37.492 14.521 1.00 7.82 H new ATOM 522 N TYR A 33 -5.254 30.519 10.659 1.00 5.08 N ATOM 523 CA TYR A 33 -4.371 30.988 9.547 1.00 5.04 C ATOM 524 C TYR A 33 -4.335 29.973 8.390 1.00 5.16 C ATOM 525 O TYR A 33 -4.531 30.354 7.252 1.00 5.30 O ATOM 526 CB TYR A 33 -2.979 31.142 10.171 1.00 5.17 C ATOM 527 CG TYR A 33 -2.660 32.608 10.354 1.00 5.45 C ATOM 528 CD1 TYR A 33 -2.352 33.398 9.240 1.00 5.86 C ATOM 529 CD2 TYR A 33 -2.671 33.177 11.634 1.00 5.78 C ATOM 530 CE1 TYR A 33 -2.055 34.756 9.405 1.00 6.49 C ATOM 531 CE2 TYR A 33 -2.374 34.536 11.798 1.00 6.42 C ATOM 532 CZ TYR A 33 -2.066 35.325 10.684 1.00 6.74 C ATOM 533 OH TYR A 33 -1.773 36.665 10.845 1.00 7.61 O ATOM 0 H TYR A 33 -4.763 30.157 11.477 1.00 5.08 H new ATOM 0 HA TYR A 33 -4.736 31.922 9.120 1.00 5.04 H new ATOM 0 HB2 TYR A 33 -2.943 30.630 11.132 1.00 5.17 H new ATOM 0 HB3 TYR A 33 -2.230 30.674 9.532 1.00 5.17 H new ATOM 0 HD1 TYR A 33 -2.344 32.960 8.253 1.00 5.86 H new ATOM 0 HD2 TYR A 33 -2.908 32.568 12.494 1.00 5.78 H new ATOM 0 HE1 TYR A 33 -1.817 35.365 8.545 1.00 6.49 H new ATOM 0 HE2 TYR A 33 -2.383 34.975 12.785 1.00 6.42 H new ATOM 0 HH TYR A 33 -1.826 36.900 11.795 1.00 7.61 H new ATOM 543 N PRO A 34 -4.080 28.715 8.691 1.00 5.49 N ATOM 544 CA PRO A 34 -4.021 27.693 7.614 1.00 5.92 C ATOM 545 C PRO A 34 -5.416 27.436 7.039 1.00 5.57 C ATOM 546 O PRO A 34 -5.561 27.056 5.893 1.00 5.81 O ATOM 547 CB PRO A 34 -3.475 26.454 8.315 1.00 6.70 C ATOM 548 CG PRO A 34 -3.828 26.639 9.753 1.00 6.61 C ATOM 549 CD PRO A 34 -3.829 28.120 10.017 1.00 5.90 C ATOM 0 HA PRO A 34 -3.402 27.998 6.770 1.00 5.92 H new ATOM 0 HB2 PRO A 34 -3.920 25.544 7.913 1.00 6.70 H new ATOM 0 HB3 PRO A 34 -2.397 26.367 8.181 1.00 6.70 H new ATOM 0 HG2 PRO A 34 -4.806 26.208 9.969 1.00 6.61 H new ATOM 0 HG3 PRO A 34 -3.107 26.133 10.395 1.00 6.61 H new ATOM 0 HD2 PRO A 34 -4.603 28.398 10.733 1.00 5.90 H new ATOM 0 HD3 PRO A 34 -2.877 28.453 10.431 1.00 5.90 H new ATOM 557 N GLY A 35 -6.440 27.648 7.825 1.00 5.33 N ATOM 558 CA GLY A 35 -7.828 27.425 7.328 1.00 5.19 C ATOM 559 C GLY A 35 -8.746 27.088 8.501 1.00 4.76 C ATOM 560 O GLY A 35 -8.699 26.000 9.044 1.00 4.88 O ATOM 0 H GLY A 35 -6.373 27.967 8.792 1.00 5.33 H new ATOM 0 HA2 GLY A 35 -8.189 28.317 6.816 1.00 5.19 H new ATOM 0 HA3 GLY A 35 -7.838 26.613 6.601 1.00 5.19 H new ATOM 564 N ASP A 36 -9.584 28.014 8.890 1.00 4.69 N ATOM 565 CA ASP A 36 -10.518 27.755 10.027 1.00 4.67 C ATOM 566 C ASP A 36 -11.688 26.884 9.555 1.00 4.10 C ATOM 567 O ASP A 36 -12.010 26.863 8.384 1.00 4.44 O ATOM 568 CB ASP A 36 -11.010 29.140 10.467 1.00 5.56 C ATOM 569 CG ASP A 36 -11.722 29.840 9.303 1.00 6.13 C ATOM 570 OD1 ASP A 36 -11.049 30.189 8.346 1.00 6.33 O ATOM 571 OD2 ASP A 36 -12.925 30.018 9.391 1.00 6.62 O ATOM 0 H ASP A 36 -9.662 28.940 8.469 1.00 4.69 H new ATOM 0 HA ASP A 36 -10.037 27.222 10.847 1.00 4.67 H new ATOM 0 HB2 ASP A 36 -11.690 29.041 11.313 1.00 5.56 H new ATOM 0 HB3 ASP A 36 -10.167 29.744 10.804 1.00 5.56 H new ATOM 576 N VAL A 37 -12.316 26.171 10.468 1.00 3.72 N ATOM 577 CA VAL A 37 -13.482 25.279 10.124 1.00 3.62 C ATOM 578 C VAL A 37 -13.282 24.544 8.786 1.00 2.97 C ATOM 579 O VAL A 37 -14.224 24.300 8.056 1.00 3.19 O ATOM 580 CB VAL A 37 -14.716 26.202 10.090 1.00 4.22 C ATOM 581 CG1 VAL A 37 -14.649 27.169 8.898 1.00 4.61 C ATOM 582 CG2 VAL A 37 -15.991 25.347 9.986 1.00 4.89 C ATOM 0 H VAL A 37 -12.065 26.169 11.457 1.00 3.72 H new ATOM 0 HA VAL A 37 -13.596 24.485 10.862 1.00 3.62 H new ATOM 0 HB VAL A 37 -14.733 26.789 11.008 1.00 4.22 H new ATOM 0 HG11 VAL A 37 -15.532 27.808 8.898 1.00 4.61 H new ATOM 0 HG12 VAL A 37 -13.754 27.786 8.980 1.00 4.61 H new ATOM 0 HG13 VAL A 37 -14.614 26.600 7.969 1.00 4.61 H new ATOM 0 HG21 VAL A 37 -16.865 25.998 9.962 1.00 4.89 H new ATOM 0 HG22 VAL A 37 -15.957 24.752 9.073 1.00 4.89 H new ATOM 0 HG23 VAL A 37 -16.056 24.684 10.849 1.00 4.89 H new ATOM 592 N LYS A 38 -12.061 24.200 8.468 1.00 2.51 N ATOM 593 CA LYS A 38 -11.785 23.488 7.185 1.00 2.08 C ATOM 594 C LYS A 38 -10.563 22.585 7.348 1.00 1.89 C ATOM 595 O LYS A 38 -9.464 23.055 7.576 1.00 2.21 O ATOM 596 CB LYS A 38 -11.480 24.597 6.179 1.00 2.37 C ATOM 597 CG LYS A 38 -11.252 23.984 4.796 1.00 2.95 C ATOM 598 CD LYS A 38 -10.567 25.010 3.892 1.00 3.66 C ATOM 599 CE LYS A 38 -10.655 24.550 2.435 1.00 4.47 C ATOM 600 NZ LYS A 38 -9.901 25.576 1.664 1.00 5.23 N ATOM 0 H LYS A 38 -11.240 24.383 9.045 1.00 2.51 H new ATOM 0 HA LYS A 38 -12.619 22.861 6.870 1.00 2.08 H new ATOM 0 HB2 LYS A 38 -12.307 25.306 6.142 1.00 2.37 H new ATOM 0 HB3 LYS A 38 -10.596 25.153 6.492 1.00 2.37 H new ATOM 0 HG2 LYS A 38 -10.636 23.089 4.880 1.00 2.95 H new ATOM 0 HG3 LYS A 38 -12.203 23.677 4.361 1.00 2.95 H new ATOM 0 HD2 LYS A 38 -11.042 25.984 4.006 1.00 3.66 H new ATOM 0 HD3 LYS A 38 -9.524 25.128 4.184 1.00 3.66 H new ATOM 0 HE2 LYS A 38 -10.219 23.559 2.306 1.00 4.47 H new ATOM 0 HE3 LYS A 38 -11.691 24.488 2.102 1.00 4.47 H new ATOM 0 HZ1 LYS A 38 -9.915 25.331 0.653 1.00 5.23 H new ATOM 0 HZ2 LYS A 38 -10.343 26.507 1.801 1.00 5.23 H new ATOM 0 HZ3 LYS A 38 -8.917 25.608 1.998 1.00 5.23 H new ATOM 614 N ARG A 39 -10.745 21.297 7.227 1.00 1.82 N ATOM 615 CA ARG A 39 -9.595 20.365 7.369 1.00 2.18 C ATOM 616 C ARG A 39 -8.685 20.470 6.149 1.00 2.05 C ATOM 617 O ARG A 39 -7.475 20.427 6.257 1.00 2.60 O ATOM 618 CB ARG A 39 -10.218 18.974 7.463 1.00 2.64 C ATOM 619 CG ARG A 39 -10.948 18.844 8.799 1.00 3.18 C ATOM 620 CD ARG A 39 -11.578 17.456 8.909 1.00 3.80 C ATOM 621 NE ARG A 39 -12.377 17.497 10.165 1.00 4.27 N ATOM 622 CZ ARG A 39 -12.737 16.386 10.744 1.00 4.66 C ATOM 623 NH1 ARG A 39 -13.863 15.815 10.414 1.00 4.95 N ATOM 624 NH2 ARG A 39 -11.973 15.848 11.654 1.00 5.15 N ATOM 0 H ARG A 39 -11.643 20.852 7.036 1.00 1.82 H new ATOM 0 HA ARG A 39 -8.983 20.591 8.242 1.00 2.18 H new ATOM 0 HB2 ARG A 39 -10.912 18.816 6.638 1.00 2.64 H new ATOM 0 HB3 ARG A 39 -9.446 18.209 7.380 1.00 2.64 H new ATOM 0 HG2 ARG A 39 -10.251 19.004 9.622 1.00 3.18 H new ATOM 0 HG3 ARG A 39 -11.718 19.611 8.880 1.00 3.18 H new ATOM 0 HD2 ARG A 39 -12.208 17.239 8.047 1.00 3.80 H new ATOM 0 HD3 ARG A 39 -10.816 16.678 8.951 1.00 3.80 H new ATOM 0 HE ARG A 39 -12.642 18.394 10.572 1.00 4.27 H new ATOM 0 HH11 ARG A 39 -14.460 16.238 9.704 1.00 4.95 H new ATOM 0 HH12 ARG A 39 -14.146 14.946 10.866 1.00 4.95 H new ATOM 0 HH21 ARG A 39 -11.094 16.297 11.912 1.00 5.15 H new ATOM 0 HH22 ARG A 39 -12.254 14.979 12.107 1.00 5.15 H new ATOM 638 N GLY A 40 -9.268 20.590 4.984 1.00 1.61 N ATOM 639 CA GLY A 40 -8.456 20.679 3.734 1.00 1.60 C ATOM 640 C GLY A 40 -8.201 19.266 3.203 1.00 1.44 C ATOM 641 O GLY A 40 -8.402 18.984 2.037 1.00 1.40 O ATOM 0 H GLY A 40 -10.278 20.630 4.845 1.00 1.61 H new ATOM 0 HA2 GLY A 40 -8.981 21.273 2.986 1.00 1.60 H new ATOM 0 HA3 GLY A 40 -7.510 21.182 3.935 1.00 1.60 H new ATOM 645 N ILE A 41 -7.764 18.378 4.060 1.00 1.46 N ATOM 646 CA ILE A 41 -7.495 16.973 3.629 1.00 1.41 C ATOM 647 C ILE A 41 -8.807 16.284 3.240 1.00 1.15 C ATOM 648 O ILE A 41 -8.864 15.533 2.284 1.00 1.07 O ATOM 649 CB ILE A 41 -6.877 16.299 4.864 1.00 1.67 C ATOM 650 CG1 ILE A 41 -5.565 17.002 5.225 1.00 2.11 C ATOM 651 CG2 ILE A 41 -6.593 14.822 4.573 1.00 1.90 C ATOM 652 CD1 ILE A 41 -5.105 16.544 6.610 1.00 2.49 C ATOM 0 H ILE A 41 -7.581 18.568 5.045 1.00 1.46 H new ATOM 0 HA ILE A 41 -6.838 16.919 2.761 1.00 1.41 H new ATOM 0 HB ILE A 41 -7.579 16.372 5.695 1.00 1.67 H new ATOM 0 HG12 ILE A 41 -4.801 16.773 4.482 1.00 2.11 H new ATOM 0 HG13 ILE A 41 -5.705 18.083 5.216 1.00 2.11 H new ATOM 0 HG21 ILE A 41 -6.155 14.355 5.455 1.00 1.90 H new ATOM 0 HG22 ILE A 41 -7.524 14.316 4.319 1.00 1.90 H new ATOM 0 HG23 ILE A 41 -5.897 14.743 3.738 1.00 1.90 H new ATOM 0 HD11 ILE A 41 -4.171 17.044 6.867 1.00 2.49 H new ATOM 0 HD12 ILE A 41 -5.867 16.796 7.348 1.00 2.49 H new ATOM 0 HD13 ILE A 41 -4.949 15.465 6.603 1.00 2.49 H new ATOM 664 N VAL A 42 -9.856 16.526 3.985 1.00 1.09 N ATOM 665 CA VAL A 42 -11.168 15.877 3.675 1.00 0.95 C ATOM 666 C VAL A 42 -11.715 16.362 2.327 1.00 0.76 C ATOM 667 O VAL A 42 -12.213 15.579 1.539 1.00 0.70 O ATOM 668 CB VAL A 42 -12.110 16.266 4.823 1.00 1.06 C ATOM 669 CG1 VAL A 42 -11.522 15.786 6.152 1.00 1.33 C ATOM 670 CG2 VAL A 42 -12.302 17.787 4.871 1.00 1.72 C ATOM 0 H VAL A 42 -9.861 17.145 4.795 1.00 1.09 H new ATOM 0 HA VAL A 42 -11.067 14.795 3.593 1.00 0.95 H new ATOM 0 HB VAL A 42 -13.078 15.795 4.655 1.00 1.06 H new ATOM 0 HG11 VAL A 42 -12.191 16.062 6.967 1.00 1.33 H new ATOM 0 HG12 VAL A 42 -11.407 14.702 6.129 1.00 1.33 H new ATOM 0 HG13 VAL A 42 -10.549 16.251 6.308 1.00 1.33 H new ATOM 0 HG21 VAL A 42 -12.973 18.043 5.691 1.00 1.72 H new ATOM 0 HG22 VAL A 42 -11.338 18.271 5.026 1.00 1.72 H new ATOM 0 HG23 VAL A 42 -12.732 18.129 3.930 1.00 1.72 H new ATOM 680 N GLU A 43 -11.624 17.640 2.055 1.00 0.80 N ATOM 681 CA GLU A 43 -12.137 18.166 0.756 1.00 0.81 C ATOM 682 C GLU A 43 -11.390 17.522 -0.416 1.00 0.77 C ATOM 683 O GLU A 43 -11.977 17.217 -1.438 1.00 0.77 O ATOM 684 CB GLU A 43 -11.911 19.678 0.787 1.00 1.09 C ATOM 685 CG GLU A 43 -12.866 20.316 1.804 1.00 1.81 C ATOM 686 CD GLU A 43 -12.663 21.838 1.848 1.00 2.31 C ATOM 687 OE1 GLU A 43 -11.946 22.357 1.005 1.00 2.70 O ATOM 688 OE2 GLU A 43 -13.236 22.462 2.727 1.00 2.92 O ATOM 0 H GLU A 43 -11.217 18.339 2.676 1.00 0.80 H new ATOM 0 HA GLU A 43 -13.193 17.933 0.621 1.00 0.81 H new ATOM 0 HB2 GLU A 43 -10.877 19.897 1.055 1.00 1.09 H new ATOM 0 HB3 GLU A 43 -12.080 20.102 -0.203 1.00 1.09 H new ATOM 0 HG2 GLU A 43 -13.898 20.088 1.536 1.00 1.81 H new ATOM 0 HG3 GLU A 43 -12.692 19.891 2.792 1.00 1.81 H new ATOM 695 N GLN A 44 -10.101 17.314 -0.278 1.00 0.82 N ATOM 696 CA GLN A 44 -9.319 16.690 -1.393 1.00 0.88 C ATOM 697 C GLN A 44 -9.880 15.299 -1.705 1.00 0.72 C ATOM 698 O GLN A 44 -10.007 14.921 -2.855 1.00 0.77 O ATOM 699 CB GLN A 44 -7.878 16.590 -0.879 1.00 1.02 C ATOM 700 CG GLN A 44 -6.987 15.978 -1.965 1.00 1.35 C ATOM 701 CD GLN A 44 -5.519 16.092 -1.549 1.00 1.58 C ATOM 702 OE1 GLN A 44 -5.021 15.271 -0.804 1.00 1.78 O ATOM 703 NE2 GLN A 44 -4.800 17.081 -2.004 1.00 2.25 N ATOM 0 H GLN A 44 -9.559 17.548 0.554 1.00 0.82 H new ATOM 0 HA GLN A 44 -9.373 17.274 -2.312 1.00 0.88 H new ATOM 0 HB2 GLN A 44 -7.509 17.579 -0.606 1.00 1.02 H new ATOM 0 HB3 GLN A 44 -7.844 15.977 0.022 1.00 1.02 H new ATOM 0 HG2 GLN A 44 -7.251 14.932 -2.120 1.00 1.35 H new ATOM 0 HG3 GLN A 44 -7.148 16.491 -2.913 1.00 1.35 H new ATOM 0 HE21 GLN A 44 -5.218 17.770 -2.629 1.00 2.25 H new ATOM 0 HE22 GLN A 44 -3.820 17.165 -1.734 1.00 2.25 H new ATOM 712 N CYS A 45 -10.243 14.549 -0.692 1.00 0.61 N ATOM 713 CA CYS A 45 -10.825 13.197 -0.941 1.00 0.57 C ATOM 714 C CYS A 45 -12.293 13.355 -1.347 1.00 0.57 C ATOM 715 O CYS A 45 -12.825 12.572 -2.110 1.00 0.88 O ATOM 716 CB CYS A 45 -10.716 12.438 0.387 1.00 0.65 C ATOM 717 SG CYS A 45 -8.978 12.262 0.890 1.00 0.80 S ATOM 0 H CYS A 45 -10.161 14.814 0.289 1.00 0.61 H new ATOM 0 HA CYS A 45 -10.308 12.663 -1.738 1.00 0.57 H new ATOM 0 HB2 CYS A 45 -11.271 12.968 1.161 1.00 0.65 H new ATOM 0 HB3 CYS A 45 -11.172 11.453 0.286 1.00 0.65 H new ATOM 722 N CYS A 46 -12.947 14.374 -0.841 1.00 0.61 N ATOM 723 CA CYS A 46 -14.381 14.602 -1.196 1.00 0.71 C ATOM 724 C CYS A 46 -14.503 15.049 -2.657 1.00 0.74 C ATOM 725 O CYS A 46 -15.351 14.576 -3.389 1.00 0.85 O ATOM 726 CB CYS A 46 -14.856 15.707 -0.258 1.00 0.81 C ATOM 727 SG CYS A 46 -16.638 15.549 0.014 1.00 1.17 S ATOM 0 H CYS A 46 -12.548 15.057 -0.197 1.00 0.61 H new ATOM 0 HA CYS A 46 -14.977 13.696 -1.090 1.00 0.71 H new ATOM 0 HB2 CYS A 46 -14.326 15.644 0.692 1.00 0.81 H new ATOM 0 HB3 CYS A 46 -14.628 16.683 -0.686 1.00 0.81 H new ATOM 732 N THR A 47 -13.658 15.956 -3.085 1.00 0.72 N ATOM 733 CA THR A 47 -13.719 16.432 -4.504 1.00 0.83 C ATOM 734 C THR A 47 -13.184 15.338 -5.432 1.00 0.77 C ATOM 735 O THR A 47 -13.738 15.066 -6.480 1.00 0.89 O ATOM 736 CB THR A 47 -12.819 17.670 -4.553 1.00 0.92 C ATOM 737 OG1 THR A 47 -13.302 18.639 -3.632 1.00 1.23 O ATOM 738 CG2 THR A 47 -12.836 18.260 -5.964 1.00 1.59 C ATOM 0 H THR A 47 -12.930 16.387 -2.515 1.00 0.72 H new ATOM 0 HA THR A 47 -14.734 16.664 -4.825 1.00 0.83 H new ATOM 0 HB THR A 47 -11.799 17.389 -4.289 1.00 0.92 H new ATOM 0 HG1 THR A 47 -12.997 18.412 -2.729 1.00 1.23 H new ATOM 0 HG21 THR A 47 -12.195 19.141 -5.998 1.00 1.59 H new ATOM 0 HG22 THR A 47 -12.470 17.518 -6.673 1.00 1.59 H new ATOM 0 HG23 THR A 47 -13.855 18.542 -6.228 1.00 1.59 H new ATOM 746 N SER A 48 -12.114 14.706 -5.034 1.00 0.65 N ATOM 747 CA SER A 48 -11.520 13.612 -5.854 1.00 0.67 C ATOM 748 C SER A 48 -11.277 12.402 -4.955 1.00 0.57 C ATOM 749 O SER A 48 -10.993 12.553 -3.785 1.00 0.52 O ATOM 750 CB SER A 48 -10.196 14.177 -6.372 1.00 0.77 C ATOM 751 OG SER A 48 -10.457 15.305 -7.197 1.00 1.19 O ATOM 0 H SER A 48 -11.620 14.904 -4.164 1.00 0.65 H new ATOM 0 HA SER A 48 -12.162 13.293 -6.675 1.00 0.67 H new ATOM 0 HB2 SER A 48 -9.558 14.463 -5.536 1.00 0.77 H new ATOM 0 HB3 SER A 48 -9.659 13.415 -6.937 1.00 0.77 H new ATOM 0 HG SER A 48 -9.610 15.670 -7.529 1.00 1.19 H new ATOM 757 N ILE A 49 -11.389 11.208 -5.478 1.00 0.67 N ATOM 758 CA ILE A 49 -11.165 10.003 -4.622 1.00 0.66 C ATOM 759 C ILE A 49 -9.690 9.917 -4.223 1.00 0.64 C ATOM 760 O ILE A 49 -8.808 9.958 -5.060 1.00 0.74 O ATOM 761 CB ILE A 49 -11.571 8.803 -5.485 1.00 0.80 C ATOM 762 CG1 ILE A 49 -13.044 8.939 -5.882 1.00 0.94 C ATOM 763 CG2 ILE A 49 -11.381 7.508 -4.689 1.00 1.19 C ATOM 764 CD1 ILE A 49 -13.392 7.888 -6.938 1.00 0.99 C ATOM 0 H ILE A 49 -11.624 11.015 -6.452 1.00 0.67 H new ATOM 0 HA ILE A 49 -11.744 10.038 -3.699 1.00 0.66 H new ATOM 0 HB ILE A 49 -10.949 8.774 -6.379 1.00 0.80 H new ATOM 0 HG12 ILE A 49 -13.680 8.813 -5.006 1.00 0.94 H new ATOM 0 HG13 ILE A 49 -13.235 9.938 -6.273 1.00 0.94 H new ATOM 0 HG21 ILE A 49 -11.670 6.657 -5.305 1.00 1.19 H new ATOM 0 HG22 ILE A 49 -10.335 7.408 -4.401 1.00 1.19 H new ATOM 0 HG23 ILE A 49 -12.003 7.536 -3.794 1.00 1.19 H new ATOM 0 HD11 ILE A 49 -14.441 7.987 -7.218 1.00 0.99 H new ATOM 0 HD12 ILE A 49 -12.766 8.035 -7.818 1.00 0.99 H new ATOM 0 HD13 ILE A 49 -13.218 6.892 -6.531 1.00 0.99 H new ATOM 776 N CYS A 50 -9.420 9.795 -2.947 1.00 0.63 N ATOM 777 CA CYS A 50 -8.005 9.703 -2.485 1.00 0.71 C ATOM 778 C CYS A 50 -7.477 8.287 -2.731 1.00 0.76 C ATOM 779 O CYS A 50 -8.240 7.349 -2.871 1.00 0.85 O ATOM 780 CB CYS A 50 -8.044 10.046 -0.992 1.00 0.74 C ATOM 781 SG CYS A 50 -7.952 11.848 -0.804 1.00 0.90 S ATOM 0 H CYS A 50 -10.120 9.755 -2.207 1.00 0.63 H new ATOM 0 HA CYS A 50 -7.338 10.380 -3.019 1.00 0.71 H new ATOM 0 HB2 CYS A 50 -8.961 9.666 -0.541 1.00 0.74 H new ATOM 0 HB3 CYS A 50 -7.212 9.569 -0.473 1.00 0.74 H new ATOM 786 N SER A 51 -6.181 8.134 -2.821 1.00 0.79 N ATOM 787 CA SER A 51 -5.597 6.786 -3.102 1.00 0.89 C ATOM 788 C SER A 51 -5.570 5.904 -1.850 1.00 0.76 C ATOM 789 O SER A 51 -5.653 6.376 -0.733 1.00 0.66 O ATOM 790 CB SER A 51 -4.175 7.067 -3.584 1.00 1.04 C ATOM 791 OG SER A 51 -3.394 7.539 -2.494 1.00 1.01 O ATOM 0 H SER A 51 -5.500 8.885 -2.712 1.00 0.79 H new ATOM 0 HA SER A 51 -6.192 6.243 -3.837 1.00 0.89 H new ATOM 0 HB2 SER A 51 -3.733 6.160 -3.997 1.00 1.04 H new ATOM 0 HB3 SER A 51 -4.189 7.808 -4.384 1.00 1.04 H new ATOM 0 HG SER A 51 -2.480 7.719 -2.800 1.00 1.01 H new ATOM 797 N LEU A 52 -5.448 4.616 -2.050 1.00 0.80 N ATOM 798 CA LEU A 52 -5.405 3.655 -0.906 1.00 0.76 C ATOM 799 C LEU A 52 -4.236 3.990 0.026 1.00 0.65 C ATOM 800 O LEU A 52 -4.345 3.896 1.234 1.00 0.59 O ATOM 801 CB LEU A 52 -5.197 2.278 -1.550 1.00 0.92 C ATOM 802 CG LEU A 52 -5.136 1.197 -0.465 1.00 0.97 C ATOM 803 CD1 LEU A 52 -6.522 1.019 0.157 1.00 1.16 C ATOM 804 CD2 LEU A 52 -4.673 -0.128 -1.085 1.00 1.25 C ATOM 0 H LEU A 52 -5.375 4.184 -2.971 1.00 0.80 H new ATOM 0 HA LEU A 52 -6.313 3.692 -0.304 1.00 0.76 H new ATOM 0 HB2 LEU A 52 -6.011 2.064 -2.243 1.00 0.92 H new ATOM 0 HB3 LEU A 52 -4.275 2.274 -2.131 1.00 0.92 H new ATOM 0 HG LEU A 52 -4.430 1.498 0.308 1.00 0.97 H new ATOM 0 HD11 LEU A 52 -6.479 0.250 0.929 1.00 1.16 H new ATOM 0 HD12 LEU A 52 -6.845 1.961 0.601 1.00 1.16 H new ATOM 0 HD13 LEU A 52 -7.231 0.719 -0.614 1.00 1.16 H new ATOM 0 HD21 LEU A 52 -4.630 -0.896 -0.313 1.00 1.25 H new ATOM 0 HD22 LEU A 52 -5.376 -0.432 -1.860 1.00 1.25 H new ATOM 0 HD23 LEU A 52 -3.683 0.002 -1.523 1.00 1.25 H new ATOM 816 N TYR A 53 -3.115 4.368 -0.533 1.00 0.69 N ATOM 817 CA TYR A 53 -1.916 4.698 0.304 1.00 0.69 C ATOM 818 C TYR A 53 -2.264 5.789 1.322 1.00 0.61 C ATOM 819 O TYR A 53 -1.847 5.738 2.465 1.00 0.60 O ATOM 820 CB TYR A 53 -0.876 5.210 -0.685 1.00 0.85 C ATOM 821 CG TYR A 53 0.441 5.433 0.018 1.00 0.95 C ATOM 822 CD1 TYR A 53 0.729 6.677 0.592 1.00 1.02 C ATOM 823 CD2 TYR A 53 1.381 4.397 0.086 1.00 1.06 C ATOM 824 CE1 TYR A 53 1.955 6.885 1.235 1.00 1.19 C ATOM 825 CE2 TYR A 53 2.607 4.605 0.729 1.00 1.19 C ATOM 826 CZ TYR A 53 2.895 5.848 1.303 1.00 1.25 C ATOM 827 OH TYR A 53 4.105 6.053 1.934 1.00 1.43 O ATOM 0 H TYR A 53 -2.975 4.464 -1.539 1.00 0.69 H new ATOM 0 HA TYR A 53 -1.558 3.837 0.869 1.00 0.69 H new ATOM 0 HB2 TYR A 53 -0.748 4.492 -1.495 1.00 0.85 H new ATOM 0 HB3 TYR A 53 -1.219 6.141 -1.136 1.00 0.85 H new ATOM 0 HD1 TYR A 53 0.005 7.477 0.539 1.00 1.02 H new ATOM 0 HD2 TYR A 53 1.160 3.437 -0.358 1.00 1.06 H new ATOM 0 HE1 TYR A 53 2.176 7.845 1.679 1.00 1.19 H new ATOM 0 HE2 TYR A 53 3.331 3.805 0.782 1.00 1.19 H new ATOM 0 HH TYR A 53 4.639 5.232 1.892 1.00 1.43 H new ATOM 837 N GLN A 54 -3.035 6.767 0.917 1.00 0.62 N ATOM 838 CA GLN A 54 -3.422 7.853 1.865 1.00 0.64 C ATOM 839 C GLN A 54 -4.324 7.278 2.959 1.00 0.52 C ATOM 840 O GLN A 54 -4.192 7.616 4.121 1.00 0.57 O ATOM 841 CB GLN A 54 -4.172 8.885 1.020 1.00 0.77 C ATOM 842 CG GLN A 54 -3.182 9.584 0.084 1.00 0.95 C ATOM 843 CD GLN A 54 -3.936 10.462 -0.920 1.00 1.21 C ATOM 844 OE1 GLN A 54 -5.144 10.384 -1.035 1.00 1.48 O ATOM 845 NE2 GLN A 54 -3.264 11.302 -1.660 1.00 1.58 N ATOM 0 H GLN A 54 -3.412 6.859 -0.026 1.00 0.62 H new ATOM 0 HA GLN A 54 -2.562 8.303 2.360 1.00 0.64 H new ATOM 0 HB2 GLN A 54 -4.956 8.398 0.441 1.00 0.77 H new ATOM 0 HB3 GLN A 54 -4.659 9.616 1.665 1.00 0.77 H new ATOM 0 HG2 GLN A 54 -2.490 10.194 0.664 1.00 0.95 H new ATOM 0 HG3 GLN A 54 -2.585 8.842 -0.446 1.00 0.95 H new ATOM 0 HE21 GLN A 54 -2.251 11.368 -1.564 1.00 1.58 H new ATOM 0 HE22 GLN A 54 -3.752 11.892 -2.334 1.00 1.58 H new ATOM 854 N LEU A 55 -5.226 6.392 2.602 1.00 0.47 N ATOM 855 CA LEU A 55 -6.121 5.773 3.630 1.00 0.50 C ATOM 856 C LEU A 55 -5.271 5.028 4.660 1.00 0.49 C ATOM 857 O LEU A 55 -5.533 5.066 5.847 1.00 0.58 O ATOM 858 CB LEU A 55 -7.006 4.784 2.866 1.00 0.60 C ATOM 859 CG LEU A 55 -7.875 5.527 1.848 1.00 0.68 C ATOM 860 CD1 LEU A 55 -8.722 4.514 1.077 1.00 0.86 C ATOM 861 CD2 LEU A 55 -8.799 6.509 2.575 1.00 0.80 C ATOM 0 H LEU A 55 -5.380 6.073 1.646 1.00 0.47 H new ATOM 0 HA LEU A 55 -6.716 6.517 4.159 1.00 0.50 H new ATOM 0 HB2 LEU A 55 -6.384 4.048 2.356 1.00 0.60 H new ATOM 0 HB3 LEU A 55 -7.639 4.237 3.565 1.00 0.60 H new ATOM 0 HG LEU A 55 -7.235 6.077 1.158 1.00 0.68 H new ATOM 0 HD11 LEU A 55 -9.343 5.037 0.350 1.00 0.86 H new ATOM 0 HD12 LEU A 55 -8.068 3.813 0.558 1.00 0.86 H new ATOM 0 HD13 LEU A 55 -9.359 3.968 1.773 1.00 0.86 H new ATOM 0 HD21 LEU A 55 -9.416 7.036 1.847 1.00 0.80 H new ATOM 0 HD22 LEU A 55 -9.441 5.962 3.265 1.00 0.80 H new ATOM 0 HD23 LEU A 55 -8.199 7.229 3.131 1.00 0.80 H new ATOM 873 N GLU A 56 -4.247 4.356 4.200 1.00 0.47 N ATOM 874 CA GLU A 56 -3.352 3.603 5.130 1.00 0.57 C ATOM 875 C GLU A 56 -2.723 4.569 6.137 1.00 0.60 C ATOM 876 O GLU A 56 -2.594 4.265 7.308 1.00 0.71 O ATOM 877 CB GLU A 56 -2.276 2.980 4.235 1.00 0.64 C ATOM 878 CG GLU A 56 -2.901 1.867 3.383 1.00 1.05 C ATOM 879 CD GLU A 56 -1.887 1.348 2.351 1.00 1.42 C ATOM 880 OE1 GLU A 56 -0.766 1.835 2.334 1.00 1.92 O ATOM 881 OE2 GLU A 56 -2.251 0.464 1.593 1.00 2.07 O ATOM 0 H GLU A 56 -3.991 4.296 3.215 1.00 0.47 H new ATOM 0 HA GLU A 56 -3.888 2.845 5.701 1.00 0.57 H new ATOM 0 HB2 GLU A 56 -1.837 3.742 3.591 1.00 0.64 H new ATOM 0 HB3 GLU A 56 -1.469 2.575 4.846 1.00 0.64 H new ATOM 0 HG2 GLU A 56 -3.227 1.049 4.025 1.00 1.05 H new ATOM 0 HG3 GLU A 56 -3.787 2.245 2.873 1.00 1.05 H new ATOM 888 N ASN A 57 -2.337 5.737 5.682 1.00 0.60 N ATOM 889 CA ASN A 57 -1.718 6.741 6.605 1.00 0.75 C ATOM 890 C ASN A 57 -2.711 7.103 7.717 1.00 0.82 C ATOM 891 O ASN A 57 -2.385 7.077 8.888 1.00 0.93 O ATOM 892 CB ASN A 57 -1.429 7.964 5.727 1.00 0.83 C ATOM 893 CG ASN A 57 -0.780 9.066 6.568 1.00 1.27 C ATOM 894 OD1 ASN A 57 0.368 8.957 6.950 1.00 1.69 O ATOM 895 ND2 ASN A 57 -1.473 10.127 6.880 1.00 1.93 N ATOM 0 H ASN A 57 -2.424 6.039 4.711 1.00 0.60 H new ATOM 0 HA ASN A 57 -0.815 6.365 7.086 1.00 0.75 H new ATOM 0 HB2 ASN A 57 -0.769 7.685 4.905 1.00 0.83 H new ATOM 0 HB3 ASN A 57 -2.354 8.331 5.283 1.00 0.83 H new ATOM 0 HD21 ASN A 57 -1.051 10.864 7.444 1.00 1.93 H new ATOM 0 HD22 ASN A 57 -2.437 10.219 6.559 1.00 1.93 H new ATOM 902 N TYR A 58 -3.921 7.434 7.348 1.00 0.81 N ATOM 903 CA TYR A 58 -4.956 7.797 8.365 1.00 0.94 C ATOM 904 C TYR A 58 -5.201 6.632 9.327 1.00 0.94 C ATOM 905 O TYR A 58 -5.588 6.829 10.464 1.00 1.06 O ATOM 906 CB TYR A 58 -6.231 8.100 7.570 1.00 0.98 C ATOM 907 CG TYR A 58 -5.987 9.216 6.568 1.00 1.09 C ATOM 908 CD1 TYR A 58 -5.223 10.341 6.920 1.00 1.72 C ATOM 909 CD2 TYR A 58 -6.533 9.122 5.282 1.00 1.52 C ATOM 910 CE1 TYR A 58 -5.006 11.362 5.987 1.00 1.87 C ATOM 911 CE2 TYR A 58 -6.316 10.144 4.350 1.00 1.65 C ATOM 912 CZ TYR A 58 -5.553 11.263 4.702 1.00 1.46 C ATOM 913 OH TYR A 58 -5.340 12.270 3.782 1.00 1.68 O ATOM 0 H TYR A 58 -4.240 7.469 6.380 1.00 0.81 H new ATOM 0 HA TYR A 58 -4.639 8.649 8.967 1.00 0.94 H new ATOM 0 HB2 TYR A 58 -6.562 7.202 7.048 1.00 0.98 H new ATOM 0 HB3 TYR A 58 -7.032 8.386 8.252 1.00 0.98 H new ATOM 0 HD1 TYR A 58 -4.802 10.418 7.912 1.00 1.72 H new ATOM 0 HD2 TYR A 58 -7.123 8.259 5.009 1.00 1.52 H new ATOM 0 HE1 TYR A 58 -4.417 12.226 6.258 1.00 1.87 H new ATOM 0 HE2 TYR A 58 -6.738 10.069 3.359 1.00 1.65 H new ATOM 0 HH TYR A 58 -5.788 12.044 2.940 1.00 1.68 H new ATOM 923 N CYS A 59 -4.998 5.421 8.874 1.00 0.86 N ATOM 924 CA CYS A 59 -5.241 4.238 9.752 1.00 0.93 C ATOM 925 C CYS A 59 -3.982 3.900 10.553 1.00 0.96 C ATOM 926 O CYS A 59 -3.483 2.790 10.512 1.00 1.24 O ATOM 927 CB CYS A 59 -5.578 3.102 8.784 1.00 0.92 C ATOM 928 SG CYS A 59 -6.798 1.999 9.538 1.00 1.04 S ATOM 0 H CYS A 59 -4.674 5.201 7.932 1.00 0.86 H new ATOM 0 HA CYS A 59 -6.036 4.416 10.476 1.00 0.93 H new ATOM 0 HB2 CYS A 59 -5.969 3.510 7.852 1.00 0.92 H new ATOM 0 HB3 CYS A 59 -4.675 2.545 8.534 1.00 0.92 H new ATOM 933 N ASN A 60 -3.474 4.854 11.291 1.00 1.04 N ATOM 934 CA ASN A 60 -2.252 4.601 12.113 1.00 1.11 C ATOM 935 C ASN A 60 -2.592 3.676 13.291 1.00 1.36 C ATOM 936 O ASN A 60 -2.688 4.166 14.406 1.00 1.95 O ATOM 937 CB ASN A 60 -1.804 5.981 12.605 1.00 1.58 C ATOM 938 CG ASN A 60 -1.315 6.811 11.417 1.00 1.94 C ATOM 939 OD1 ASN A 60 -1.732 7.937 11.235 1.00 2.08 O ATOM 940 ND2 ASN A 60 -0.441 6.297 10.595 1.00 2.56 N ATOM 941 OXT ASN A 60 -2.755 2.490 13.054 1.00 1.82 O ATOM 0 H ASN A 60 -3.853 5.798 11.360 1.00 1.04 H new ATOM 0 HA ASN A 60 -1.464 4.107 11.545 1.00 1.11 H new ATOM 0 HB2 ASN A 60 -2.631 6.488 13.101 1.00 1.58 H new ATOM 0 HB3 ASN A 60 -1.007 5.876 13.341 1.00 1.58 H new ATOM 0 HD21 ASN A 60 -0.108 6.841 9.799 1.00 2.56 H new ATOM 0 HD22 ASN A 60 -0.091 5.351 10.748 1.00 2.56 H new TER 948 ASN A 60