USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 12 SER OG : rot 180:sc= 0.526 USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: B 3 ASN : amide:sc= 0.395 X(o=0.92,f=0.91) USER MOD Single : A 5 GLN : amide:sc= -0.0166 X(o=-0.017,f=-0.24) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.222 K(o=0.22,f=-4.5!) USER MOD Single : A 18 ASN : amide:sc= 0.736 K(o=0.74,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.511 K(o=0.51,f=-0.84) USER MOD Single : B 1 PHE N :NH3+ -137:sc= 0.643 (180deg=-0.0298) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : B 5 HIS : no HD1:sc= -0.175 K(o=-0.17,f=-3.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0112 USER MOD Single : B 10 HIS : no HD1:sc= -0.378 K(o=-0.38,f=-2.9) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 HIS : no HD1:sc= -1.6 X(o=-1.6,f=-1.9) USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 49:sc= 0.0569 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.439 1.735 0.364 1.00 0.00 N ATOM 11 CA ILE A 2 -6.145 2.163 -0.228 1.00 0.00 C ATOM 12 C ILE A 2 -6.004 1.877 -1.734 1.00 0.00 C ATOM 13 O ILE A 2 -5.577 2.748 -2.493 1.00 0.00 O ATOM 14 CB ILE A 2 -4.982 1.549 0.602 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.584 2.013 0.145 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.981 0.012 0.614 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.270 3.433 0.597 1.00 0.00 C ATOM 0 HA ILE A 2 -6.106 3.251 -0.170 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.177 1.921 1.608 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.830 1.333 0.542 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.523 1.958 -0.942 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.143 -0.347 1.212 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.915 -0.349 1.045 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.885 -0.360 -0.406 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.275 3.713 0.251 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.007 4.119 0.179 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.303 3.484 1.685 1.00 0.00 H new ATOM 29 N VAL A 3 -6.414 0.690 -2.181 1.00 0.00 N ATOM 30 CA VAL A 3 -6.276 0.244 -3.581 1.00 0.00 C ATOM 31 C VAL A 3 -7.087 1.104 -4.564 1.00 0.00 C ATOM 32 O VAL A 3 -6.695 1.242 -5.719 1.00 0.00 O ATOM 33 CB VAL A 3 -6.619 -1.258 -3.708 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.122 -1.557 -3.563 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.077 -1.866 -5.010 1.00 0.00 C ATOM 0 H VAL A 3 -6.858 -0.003 -1.579 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.232 0.380 -3.862 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.116 -1.736 -2.867 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.291 -2.629 -3.663 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.466 -1.225 -2.584 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.675 -1.029 -4.340 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.342 -2.922 -5.056 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.512 -1.345 -5.863 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.992 -1.762 -5.036 1.00 0.00 H new ATOM 45 N GLU A 4 -8.169 1.744 -4.103 1.00 0.00 N ATOM 46 CA GLU A 4 -8.987 2.655 -4.914 1.00 0.00 C ATOM 47 C GLU A 4 -8.270 3.990 -5.199 1.00 0.00 C ATOM 48 O GLU A 4 -8.701 4.745 -6.074 1.00 0.00 O ATOM 49 CB GLU A 4 -10.336 2.920 -4.221 1.00 0.00 C ATOM 50 CG GLU A 4 -11.152 1.642 -3.982 1.00 0.00 C ATOM 51 CD GLU A 4 -12.462 1.963 -3.252 1.00 0.00 C ATOM 52 OE1 GLU A 4 -12.439 2.066 -2.003 1.00 0.00 O ATOM 53 OE2 GLU A 4 -13.516 2.109 -3.916 1.00 0.00 O1- ATOM 0 H GLU A 4 -8.505 1.643 -3.145 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.158 2.165 -5.873 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.156 3.413 -3.266 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.921 3.609 -4.830 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.370 1.160 -4.935 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.566 0.935 -3.394 1.00 0.00 H new ATOM 60 N GLN A 5 -7.173 4.283 -4.487 1.00 0.00 N ATOM 61 CA GLN A 5 -6.298 5.424 -4.750 1.00 0.00 C ATOM 62 C GLN A 5 -5.043 4.972 -5.509 1.00 0.00 C ATOM 63 O GLN A 5 -4.767 5.482 -6.595 1.00 0.00 O ATOM 64 CB GLN A 5 -5.916 6.114 -3.424 1.00 0.00 C ATOM 65 CG GLN A 5 -7.118 6.630 -2.610 1.00 0.00 C ATOM 66 CD GLN A 5 -7.980 7.666 -3.344 1.00 0.00 C ATOM 67 OE1 GLN A 5 -7.535 8.405 -4.215 1.00 0.00 O ATOM 68 NE2 GLN A 5 -9.254 7.770 -3.018 1.00 0.00 N ATOM 0 H GLN A 5 -6.866 3.718 -3.695 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.832 6.142 -5.373 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.352 5.411 -2.811 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.253 6.951 -3.641 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.746 5.783 -2.334 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.752 7.071 -1.683 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.647 7.166 -2.296 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.846 8.455 -3.488 1.00 0.00 H new ATOM 77 N CYS A 6 -4.276 4.022 -4.961 1.00 0.00 N ATOM 78 CA CYS A 6 -2.919 3.731 -5.448 1.00 0.00 C ATOM 79 C CYS A 6 -2.864 2.938 -6.765 1.00 0.00 C ATOM 80 O CYS A 6 -1.915 3.115 -7.532 1.00 0.00 O ATOM 81 CB CYS A 6 -2.124 3.033 -4.345 1.00 0.00 C ATOM 82 SG CYS A 6 -2.055 3.934 -2.770 1.00 0.00 S ATOM 0 H CYS A 6 -4.572 3.439 -4.178 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.464 4.691 -5.692 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.562 2.051 -4.167 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.106 2.869 -4.698 1.00 0.00 H new ATOM 87 N CYS A 7 -3.891 2.137 -7.081 1.00 0.00 N ATOM 88 CA CYS A 7 -4.131 1.594 -8.429 1.00 0.00 C ATOM 89 C CYS A 7 -5.052 2.550 -9.229 1.00 0.00 C ATOM 90 O CYS A 7 -6.274 2.499 -9.066 1.00 0.00 O ATOM 91 CB CYS A 7 -4.789 0.202 -8.341 1.00 0.00 C ATOM 92 SG CYS A 7 -3.804 -1.257 -7.961 1.00 0.00 S ATOM 0 H CYS A 7 -4.590 1.843 -6.399 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.172 1.501 -8.939 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.573 0.265 -7.587 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.280 0.018 -9.297 1.00 0.00 H new ATOM 97 N THR A 8 -4.554 3.429 -10.109 1.00 0.00 N ATOM 98 CA THR A 8 -3.157 3.792 -10.405 1.00 0.00 C ATOM 99 C THR A 8 -2.943 5.280 -10.125 1.00 0.00 C ATOM 100 O THR A 8 -3.442 6.145 -10.842 1.00 0.00 O ATOM 101 CB THR A 8 -2.776 3.439 -11.853 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.830 3.738 -12.748 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.463 1.945 -11.970 1.00 0.00 C ATOM 0 H THR A 8 -5.191 3.965 -10.699 1.00 0.00 H new ATOM 0 HA THR A 8 -2.503 3.212 -9.755 1.00 0.00 H new ATOM 0 HB THR A 8 -1.900 4.034 -12.111 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.560 3.505 -13.661 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.195 1.709 -13.000 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.631 1.695 -11.312 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.340 1.366 -11.682 1.00 0.00 H new ATOM 111 N SER A 9 -2.187 5.578 -9.071 1.00 0.00 N ATOM 112 CA SER A 9 -1.764 6.930 -8.674 1.00 0.00 C ATOM 113 C SER A 9 -0.589 6.862 -7.681 1.00 0.00 C ATOM 114 O SER A 9 -0.415 5.853 -6.992 1.00 0.00 O ATOM 115 CB SER A 9 -2.925 7.734 -8.071 1.00 0.00 C ATOM 116 OG SER A 9 -2.605 9.121 -8.053 1.00 0.00 O ATOM 0 H SER A 9 -1.835 4.858 -8.440 1.00 0.00 H new ATOM 0 HA SER A 9 -1.434 7.446 -9.576 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.832 7.570 -8.653 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.130 7.387 -7.058 1.00 0.00 H new ATOM 0 HG SER A 9 -3.353 9.624 -7.668 1.00 0.00 H new ATOM 122 N ILE A 10 0.230 7.918 -7.598 1.00 0.00 N ATOM 123 CA ILE A 10 1.442 7.933 -6.759 1.00 0.00 C ATOM 124 C ILE A 10 1.080 7.838 -5.269 1.00 0.00 C ATOM 125 O ILE A 10 0.351 8.686 -4.745 1.00 0.00 O ATOM 126 CB ILE A 10 2.327 9.174 -7.037 1.00 0.00 C ATOM 127 CG1 ILE A 10 2.685 9.371 -8.529 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.614 9.119 -6.183 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.494 8.235 -9.164 1.00 0.00 C ATOM 0 H ILE A 10 0.074 8.787 -8.109 1.00 0.00 H new ATOM 0 HA ILE A 10 2.029 7.054 -7.026 1.00 0.00 H new ATOM 0 HB ILE A 10 1.726 10.038 -6.754 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.761 9.497 -9.094 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.249 10.298 -8.631 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.225 9.997 -6.389 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.349 9.102 -5.126 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.177 8.219 -6.431 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.693 8.470 -10.210 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.438 8.120 -8.632 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.927 7.306 -9.102 1.00 0.00 H new ATOM 141 N CYS A 11 1.636 6.836 -4.585 1.00 0.00 N ATOM 142 CA CYS A 11 1.507 6.634 -3.136 1.00 0.00 C ATOM 143 C CYS A 11 2.887 6.464 -2.483 1.00 0.00 C ATOM 144 O CYS A 11 3.740 5.737 -2.996 1.00 0.00 O ATOM 145 CB CYS A 11 0.605 5.421 -2.874 1.00 0.00 C ATOM 146 SG CYS A 11 -1.156 5.711 -3.202 1.00 0.00 S ATOM 0 H CYS A 11 2.206 6.120 -5.035 1.00 0.00 H new ATOM 0 HA CYS A 11 1.048 7.514 -2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.945 4.590 -3.492 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.723 5.114 -1.835 1.00 0.00 H new ATOM 151 N SER A 12 3.112 7.131 -1.350 1.00 0.00 N ATOM 152 CA SER A 12 4.439 7.281 -0.727 1.00 0.00 C ATOM 153 C SER A 12 4.434 7.004 0.789 1.00 0.00 C ATOM 154 O SER A 12 3.392 7.065 1.441 1.00 0.00 O ATOM 155 CB SER A 12 4.936 8.713 -0.957 1.00 0.00 C ATOM 156 OG SER A 12 5.026 9.024 -2.342 1.00 0.00 O ATOM 0 H SER A 12 2.368 7.592 -0.826 1.00 0.00 H new ATOM 0 HA SER A 12 5.094 6.544 -1.191 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.260 9.415 -0.470 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.914 8.838 -0.492 1.00 0.00 H new ATOM 0 HG SER A 12 5.344 9.944 -2.451 1.00 0.00 H new ATOM 162 N LEU A 13 5.609 6.737 1.375 1.00 0.00 N ATOM 163 CA LEU A 13 5.782 6.289 2.768 1.00 0.00 C ATOM 164 C LEU A 13 5.006 7.088 3.827 1.00 0.00 C ATOM 165 O LEU A 13 4.371 6.503 4.699 1.00 0.00 O ATOM 166 CB LEU A 13 7.292 6.215 3.071 1.00 0.00 C ATOM 167 CG LEU A 13 8.090 7.542 3.000 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.309 8.161 4.391 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.464 7.305 2.355 1.00 0.00 C ATOM 0 H LEU A 13 6.495 6.829 0.879 1.00 0.00 H new ATOM 0 HA LEU A 13 5.328 5.301 2.844 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.417 5.798 4.070 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.744 5.510 2.373 1.00 0.00 H new ATOM 0 HG LEU A 13 7.498 8.232 2.398 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.872 9.089 4.292 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.344 8.370 4.852 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.866 7.463 5.016 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.013 8.246 2.312 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.025 6.584 2.949 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.330 6.917 1.345 1.00 0.00 H new ATOM 181 N TYR A 14 4.999 8.416 3.733 1.00 0.00 N ATOM 182 CA TYR A 14 4.345 9.301 4.707 1.00 0.00 C ATOM 183 C TYR A 14 2.808 9.285 4.622 1.00 0.00 C ATOM 184 O TYR A 14 2.128 9.583 5.603 1.00 0.00 O ATOM 185 CB TYR A 14 4.872 10.730 4.500 1.00 0.00 C ATOM 186 CG TYR A 14 4.918 11.187 3.053 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.750 11.665 2.431 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.107 11.063 2.309 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.754 11.981 1.059 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.127 11.402 0.943 1.00 0.00 C ATOM 191 CZ TYR A 14 4.950 11.865 0.312 1.00 0.00 C ATOM 192 OH TYR A 14 4.965 12.169 -1.016 1.00 0.00 O ATOM 0 H TYR A 14 5.452 8.919 2.970 1.00 0.00 H new ATOM 0 HA TYR A 14 4.591 8.931 5.702 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.244 11.419 5.064 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.876 10.797 4.920 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.846 11.790 3.009 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.007 10.707 2.788 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.846 12.311 0.577 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.042 11.308 0.377 1.00 0.00 H new ATOM 0 HH TYR A 14 5.868 12.034 -1.372 1.00 0.00 H new ATOM 202 N GLN A 15 2.261 8.919 3.462 1.00 0.00 N ATOM 203 CA GLN A 15 0.834 8.657 3.261 1.00 0.00 C ATOM 204 C GLN A 15 0.525 7.238 3.745 1.00 0.00 C ATOM 205 O GLN A 15 -0.373 7.058 4.563 1.00 0.00 O ATOM 206 CB GLN A 15 0.524 8.783 1.761 1.00 0.00 C ATOM 207 CG GLN A 15 0.506 10.209 1.199 1.00 0.00 C ATOM 208 CD GLN A 15 0.614 10.226 -0.332 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.254 9.385 -0.955 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.001 11.179 -1.005 1.00 0.00 N ATOM 0 H GLN A 15 2.812 8.793 2.613 1.00 0.00 H new ATOM 0 HA GLN A 15 0.225 9.368 3.819 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.263 8.204 1.207 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.447 8.326 1.571 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.415 10.707 1.503 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.332 10.778 1.627 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.537 11.889 -0.508 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.065 11.206 -2.023 1.00 0.00 H new ATOM 219 N LEU A 16 1.307 6.246 3.304 1.00 0.00 N ATOM 220 CA LEU A 16 1.152 4.827 3.630 1.00 0.00 C ATOM 221 C LEU A 16 1.224 4.540 5.140 1.00 0.00 C ATOM 222 O LEU A 16 0.570 3.614 5.619 1.00 0.00 O ATOM 223 CB LEU A 16 2.250 4.057 2.891 1.00 0.00 C ATOM 224 CG LEU A 16 2.112 3.978 1.357 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.359 3.275 0.811 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.865 3.222 0.898 1.00 0.00 C ATOM 0 H LEU A 16 2.098 6.419 2.684 1.00 0.00 H new ATOM 0 HA LEU A 16 0.159 4.508 3.315 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.209 4.519 3.125 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.281 3.041 3.285 1.00 0.00 H new ATOM 0 HG LEU A 16 2.013 4.994 0.976 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.291 3.204 -0.275 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.247 3.846 1.082 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.428 2.274 1.237 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.831 3.205 -0.191 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.899 2.200 1.276 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.025 3.721 1.281 1.00 0.00 H new ATOM 238 N GLU A 17 1.965 5.348 5.903 1.00 0.00 N ATOM 239 CA GLU A 17 2.048 5.222 7.359 1.00 0.00 C ATOM 240 C GLU A 17 0.689 5.404 8.061 1.00 0.00 C ATOM 241 O GLU A 17 0.442 4.820 9.116 1.00 0.00 O ATOM 242 CB GLU A 17 3.084 6.209 7.911 1.00 0.00 C ATOM 243 CG GLU A 17 3.586 5.751 9.283 1.00 0.00 C ATOM 244 CD GLU A 17 4.651 6.710 9.834 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.284 7.750 10.430 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 5.864 6.427 9.688 1.00 0.00 O ATOM 0 H GLU A 17 2.527 6.111 5.525 1.00 0.00 H new ATOM 0 HA GLU A 17 2.365 4.202 7.574 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.922 6.290 7.219 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.641 7.202 7.992 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.749 5.694 9.979 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.003 4.747 9.204 1.00 0.00 H new ATOM 253 N ASN A 18 -0.233 6.159 7.456 1.00 0.00 N ATOM 254 CA ASN A 18 -1.590 6.349 7.982 1.00 0.00 C ATOM 255 C ASN A 18 -2.440 5.062 7.975 1.00 0.00 C ATOM 256 O ASN A 18 -3.461 5.000 8.662 1.00 0.00 O ATOM 257 CB ASN A 18 -2.300 7.454 7.190 1.00 0.00 C ATOM 258 CG ASN A 18 -1.653 8.819 7.388 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.929 9.534 8.344 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.764 9.204 6.494 1.00 0.00 N ATOM 0 H ASN A 18 -0.059 6.658 6.584 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.484 6.638 9.027 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.290 7.201 6.130 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.345 7.503 7.496 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.298 10.106 6.594 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.542 8.600 5.702 1.00 0.00 H new ATOM 267 N TYR A 19 -2.028 4.035 7.223 1.00 0.00 N ATOM 268 CA TYR A 19 -2.698 2.732 7.148 1.00 0.00 C ATOM 269 C TYR A 19 -1.953 1.644 7.951 1.00 0.00 C ATOM 270 O TYR A 19 -2.363 0.480 7.955 1.00 0.00 O ATOM 271 CB TYR A 19 -2.893 2.335 5.675 1.00 0.00 C ATOM 272 CG TYR A 19 -3.431 3.439 4.778 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.530 4.366 4.230 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.804 3.561 4.496 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.972 5.421 3.418 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.265 4.612 3.676 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.352 5.553 3.140 1.00 0.00 C ATOM 278 OH TYR A 19 -4.791 6.568 2.344 1.00 0.00 O ATOM 0 H TYR A 19 -1.197 4.089 6.634 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.679 2.822 7.615 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.937 1.997 5.276 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.575 1.486 5.630 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.475 4.265 4.438 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.505 2.850 4.907 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.264 6.127 3.009 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.319 4.700 3.456 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.765 6.514 2.253 1.00 0.00 H new ATOM 288 N CYS A 20 -0.863 2.006 8.644 1.00 0.00 N ATOM 289 CA CYS A 20 -0.134 1.105 9.531 1.00 0.00 C ATOM 290 C CYS A 20 -0.941 0.768 10.795 1.00 0.00 C ATOM 291 O CYS A 20 -1.695 1.600 11.308 1.00 0.00 O ATOM 292 CB CYS A 20 1.224 1.717 9.881 1.00 0.00 C ATOM 293 SG CYS A 20 2.399 1.862 8.515 1.00 0.00 S ATOM 0 H CYS A 20 -0.464 2.944 8.600 1.00 0.00 H new ATOM 0 HA CYS A 20 0.028 0.163 9.008 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.057 2.710 10.298 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.681 1.114 10.666 1.00 0.00 H new ATOM 298 N ASN A 21 -0.765 -0.444 11.326 1.00 0.00 N ATOM 299 CA ASN A 21 -1.443 -0.902 12.545 1.00 0.00 C ATOM 300 C ASN A 21 -0.998 -0.104 13.786 1.00 0.00 C ATOM 301 O ASN A 21 0.195 -0.044 14.117 1.00 0.00 O ATOM 302 CB ASN A 21 -1.200 -2.411 12.744 1.00 0.00 C ATOM 303 CG ASN A 21 -1.918 -3.299 11.729 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.928 -2.937 11.138 1.00 0.00 O ATOM 305 ND2 ASN A 21 -1.422 -4.502 11.510 1.00 0.00 N ATOM 0 H ASN A 21 -0.143 -1.143 10.920 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.512 -0.726 12.423 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.129 -2.606 12.687 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.522 -2.691 13.747 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.880 -5.130 10.849 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.581 -4.804 12.002 1.00 0.00 H new ATOM 313 N PHE B 1 11.223 0.649 -1.967 1.00 0.00 N ATOM 314 CA PHE B 1 10.487 1.022 -3.174 1.00 0.00 C ATOM 315 C PHE B 1 10.610 2.525 -3.507 1.00 0.00 C ATOM 316 O PHE B 1 10.963 3.340 -2.651 1.00 0.00 O ATOM 317 CB PHE B 1 9.027 0.554 -3.064 1.00 0.00 C ATOM 318 CG PHE B 1 8.226 1.257 -1.988 1.00 0.00 C ATOM 319 CD1 PHE B 1 8.294 0.800 -0.662 1.00 0.00 C ATOM 320 CD2 PHE B 1 7.443 2.379 -2.306 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.578 1.460 0.349 1.00 0.00 C ATOM 322 CE2 PHE B 1 6.719 3.039 -1.297 1.00 0.00 C ATOM 323 CZ PHE B 1 6.787 2.579 0.030 1.00 0.00 C ATOM 0 H1 PHE B 1 11.727 -0.246 -2.130 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.909 1.395 -1.734 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.557 0.532 -1.177 1.00 0.00 H new ATOM 0 HA PHE B 1 10.943 0.508 -4.020 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.535 0.707 -4.025 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.015 -0.518 -2.867 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.899 -0.061 -0.419 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.397 2.735 -3.325 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.634 1.110 1.369 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.112 3.898 -1.541 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.231 3.085 0.805 1.00 0.00 H new ATOM 333 N VAL B 2 10.308 2.884 -4.759 1.00 0.00 N ATOM 334 CA VAL B 2 10.337 4.260 -5.298 1.00 0.00 C ATOM 335 C VAL B 2 8.904 4.799 -5.413 1.00 0.00 C ATOM 336 O VAL B 2 7.967 4.028 -5.608 1.00 0.00 O ATOM 337 CB VAL B 2 11.050 4.296 -6.676 1.00 0.00 C ATOM 338 CG1 VAL B 2 11.155 5.712 -7.275 1.00 0.00 C ATOM 339 CG2 VAL B 2 12.477 3.724 -6.575 1.00 0.00 C ATOM 0 H VAL B 2 10.024 2.199 -5.459 1.00 0.00 H new ATOM 0 HA VAL B 2 10.901 4.896 -4.615 1.00 0.00 H new ATOM 0 HB VAL B 2 10.428 3.687 -7.332 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.664 5.663 -8.238 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.155 6.123 -7.414 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.720 6.352 -6.598 1.00 0.00 H new ATOM 0 HG21 VAL B 2 12.954 3.761 -7.554 1.00 0.00 H new ATOM 0 HG22 VAL B 2 13.057 4.316 -5.866 1.00 0.00 H new ATOM 0 HG23 VAL B 2 12.431 2.690 -6.233 1.00 0.00 H new ATOM 349 N ASN B 3 8.734 6.121 -5.314 1.00 0.00 N ATOM 350 CA ASN B 3 7.458 6.825 -5.512 1.00 0.00 C ATOM 351 C ASN B 3 6.861 6.501 -6.898 1.00 0.00 C ATOM 352 O ASN B 3 7.425 6.880 -7.929 1.00 0.00 O ATOM 353 CB ASN B 3 7.678 8.340 -5.332 1.00 0.00 C ATOM 354 CG ASN B 3 8.490 8.680 -4.084 1.00 0.00 C ATOM 355 OD1 ASN B 3 9.696 8.894 -4.147 1.00 0.00 O ATOM 356 ND2 ASN B 3 7.876 8.706 -2.917 1.00 0.00 N ATOM 0 H ASN B 3 9.502 6.752 -5.087 1.00 0.00 H new ATOM 0 HA ASN B 3 6.739 6.486 -4.766 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.189 8.734 -6.210 1.00 0.00 H new ATOM 0 HB3 ASN B 3 6.710 8.838 -5.276 1.00 0.00 H new ATOM 0 HD21 ASN B 3 8.404 8.904 -2.067 1.00 0.00 H new ATOM 0 HD22 ASN B 3 6.873 8.528 -2.864 1.00 0.00 H new ATOM 363 N GLN B 4 5.737 5.778 -6.933 1.00 0.00 N ATOM 364 CA GLN B 4 5.167 5.191 -8.153 1.00 0.00 C ATOM 365 C GLN B 4 3.692 4.810 -7.955 1.00 0.00 C ATOM 366 O GLN B 4 3.149 4.917 -6.854 1.00 0.00 O ATOM 367 CB GLN B 4 6.026 3.993 -8.621 1.00 0.00 C ATOM 368 CG GLN B 4 5.863 2.730 -7.755 1.00 0.00 C ATOM 369 CD GLN B 4 6.922 1.654 -8.024 1.00 0.00 C ATOM 370 OE1 GLN B 4 7.612 1.635 -9.038 1.00 0.00 O ATOM 371 NE2 GLN B 4 7.094 0.701 -7.128 1.00 0.00 N ATOM 0 H GLN B 4 5.186 5.580 -6.098 1.00 0.00 H new ATOM 0 HA GLN B 4 5.187 5.941 -8.944 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.764 3.751 -9.651 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.075 4.289 -8.620 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.906 3.014 -6.703 1.00 0.00 H new ATOM 0 HG3 GLN B 4 4.875 2.306 -7.931 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.533 0.694 -6.276 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.788 -0.029 -7.287 1.00 0.00 H new ATOM 380 N HIS B 5 3.044 4.348 -9.026 1.00 0.00 N ATOM 381 CA HIS B 5 1.638 3.930 -9.047 1.00 0.00 C ATOM 382 C HIS B 5 1.439 2.539 -8.398 1.00 0.00 C ATOM 383 O HIS B 5 1.234 1.541 -9.095 1.00 0.00 O ATOM 384 CB HIS B 5 1.125 3.997 -10.497 1.00 0.00 C ATOM 385 CG HIS B 5 1.316 5.339 -11.154 1.00 0.00 C ATOM 386 ND1 HIS B 5 0.487 6.449 -10.993 1.00 0.00 N ATOM 387 CD2 HIS B 5 2.334 5.667 -12.000 1.00 0.00 C ATOM 388 CE1 HIS B 5 1.027 7.420 -11.747 1.00 0.00 C ATOM 389 NE2 HIS B 5 2.137 6.979 -12.366 1.00 0.00 N ATOM 0 H HIS B 5 3.498 4.251 -9.934 1.00 0.00 H new ATOM 0 HA HIS B 5 1.044 4.612 -8.439 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.638 3.238 -11.088 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.064 3.746 -10.508 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.139 5.022 -12.321 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.625 8.418 -11.843 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.728 7.521 -12.996 1.00 0.00 H new ATOM 397 N LEU B 6 1.586 2.461 -7.068 1.00 0.00 N ATOM 398 CA LEU B 6 1.630 1.209 -6.296 1.00 0.00 C ATOM 399 C LEU B 6 0.376 0.348 -6.511 1.00 0.00 C ATOM 400 O LEU B 6 -0.729 0.722 -6.122 1.00 0.00 O ATOM 401 CB LEU B 6 1.812 1.518 -4.801 1.00 0.00 C ATOM 402 CG LEU B 6 3.122 2.220 -4.402 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.087 2.414 -2.887 1.00 0.00 C ATOM 404 CD2 LEU B 6 4.364 1.401 -4.764 1.00 0.00 C ATOM 0 H LEU B 6 1.680 3.290 -6.482 1.00 0.00 H new ATOM 0 HA LEU B 6 2.483 0.633 -6.657 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.978 2.141 -4.477 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.744 0.581 -4.248 1.00 0.00 H new ATOM 0 HG LEU B 6 3.191 3.163 -4.943 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.002 2.910 -2.563 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.227 3.027 -2.618 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.008 1.443 -2.398 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.259 1.944 -4.460 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.329 0.441 -4.249 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.389 1.235 -5.841 1.00 0.00 H new ATOM 416 N CYS B 7 0.559 -0.819 -7.127 1.00 0.00 N ATOM 417 CA CYS B 7 -0.531 -1.588 -7.743 1.00 0.00 C ATOM 418 C CYS B 7 -0.070 -2.996 -8.161 1.00 0.00 C ATOM 419 O CYS B 7 1.065 -3.157 -8.617 1.00 0.00 O ATOM 420 CB CYS B 7 -1.047 -0.819 -8.970 1.00 0.00 C ATOM 421 SG CYS B 7 -2.608 -1.474 -9.591 1.00 0.00 S ATOM 0 H CYS B 7 1.473 -1.264 -7.215 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.327 -1.711 -7.009 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.176 0.231 -8.708 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.299 -0.861 -9.762 1.00 0.00 H new ATOM 426 N GLY B 8 -0.945 -4.008 -8.061 1.00 0.00 N ATOM 427 CA GLY B 8 -0.725 -5.356 -8.613 1.00 0.00 C ATOM 428 C GLY B 8 0.353 -6.137 -7.858 1.00 0.00 C ATOM 429 O GLY B 8 0.095 -6.700 -6.796 1.00 0.00 O ATOM 0 H GLY B 8 -1.842 -3.912 -7.586 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -1.661 -5.914 -8.581 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -0.439 -5.272 -9.662 1.00 0.00 H new ATOM 433 N SER B 9 1.569 -6.156 -8.402 1.00 0.00 N ATOM 434 CA SER B 9 2.793 -6.701 -7.785 1.00 0.00 C ATOM 435 C SER B 9 3.411 -5.768 -6.711 1.00 0.00 C ATOM 436 O SER B 9 4.579 -5.902 -6.338 1.00 0.00 O ATOM 437 CB SER B 9 3.797 -7.031 -8.905 1.00 0.00 C ATOM 438 OG SER B 9 4.024 -5.916 -9.765 1.00 0.00 O ATOM 0 H SER B 9 1.744 -5.774 -9.332 1.00 0.00 H new ATOM 0 HA SER B 9 2.528 -7.608 -7.242 1.00 0.00 H new ATOM 0 HB2 SER B 9 4.742 -7.346 -8.463 1.00 0.00 H new ATOM 0 HB3 SER B 9 3.423 -7.871 -9.491 1.00 0.00 H new ATOM 0 HG SER B 9 4.668 -6.165 -10.461 1.00 0.00 H new ATOM 444 N HIS B 10 2.618 -4.820 -6.202 1.00 0.00 N ATOM 445 CA HIS B 10 2.936 -3.829 -5.176 1.00 0.00 C ATOM 446 C HIS B 10 1.672 -3.335 -4.429 1.00 0.00 C ATOM 447 O HIS B 10 0.549 -3.590 -4.873 1.00 0.00 O ATOM 448 CB HIS B 10 3.732 -2.655 -5.771 1.00 0.00 C ATOM 449 CG HIS B 10 5.021 -2.491 -5.026 1.00 0.00 C ATOM 450 ND1 HIS B 10 5.157 -1.944 -3.752 1.00 0.00 N ATOM 451 CD2 HIS B 10 6.203 -3.041 -5.402 1.00 0.00 C ATOM 452 CE1 HIS B 10 6.443 -2.135 -3.413 1.00 0.00 C ATOM 453 NE2 HIS B 10 7.099 -2.794 -4.386 1.00 0.00 N ATOM 0 H HIS B 10 1.656 -4.720 -6.527 1.00 0.00 H new ATOM 0 HA HIS B 10 3.566 -4.322 -4.436 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.932 -2.836 -6.827 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.146 -1.738 -5.710 1.00 0.00 H new ATOM 0 HD2 HIS B 10 6.403 -3.571 -6.322 1.00 0.00 H new ATOM 0 HE1 HIS B 10 6.889 -1.805 -2.487 1.00 0.00 H new ATOM 0 HE2 HIS B 10 8.083 -3.062 -4.373 1.00 0.00 H new ATOM 461 N LEU B 11 1.904 -2.607 -3.323 1.00 0.00 N ATOM 462 CA LEU B 11 1.018 -1.889 -2.391 1.00 0.00 C ATOM 463 C LEU B 11 0.990 -2.543 -1.007 1.00 0.00 C ATOM 464 O LEU B 11 1.302 -1.877 -0.027 1.00 0.00 O ATOM 465 CB LEU B 11 -0.395 -1.675 -2.949 1.00 0.00 C ATOM 466 CG LEU B 11 -1.272 -0.729 -2.110 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.634 0.652 -1.887 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.578 -0.595 -2.889 1.00 0.00 C ATOM 0 H LEU B 11 2.870 -2.493 -3.017 1.00 0.00 H new ATOM 0 HA LEU B 11 1.451 -0.896 -2.272 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.317 -1.277 -3.961 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.893 -2.642 -3.024 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.414 -1.137 -1.109 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.304 1.270 -1.289 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.315 0.534 -1.364 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.461 1.133 -2.850 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -3.256 0.067 -2.351 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.372 -0.180 -3.876 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.039 -1.577 -2.998 1.00 0.00 H new ATOM 480 N VAL B 12 0.696 -3.841 -0.927 1.00 0.00 N ATOM 481 CA VAL B 12 0.786 -4.637 0.321 1.00 0.00 C ATOM 482 C VAL B 12 2.249 -4.742 0.764 1.00 0.00 C ATOM 483 O VAL B 12 2.569 -4.668 1.945 1.00 0.00 O ATOM 484 CB VAL B 12 0.222 -6.063 0.084 1.00 0.00 C ATOM 485 CG1 VAL B 12 0.411 -7.034 1.265 1.00 0.00 C ATOM 486 CG2 VAL B 12 -1.268 -6.011 -0.278 1.00 0.00 C ATOM 0 H VAL B 12 0.384 -4.386 -1.731 1.00 0.00 H new ATOM 0 HA VAL B 12 0.202 -4.141 1.097 1.00 0.00 H new ATOM 0 HB VAL B 12 0.811 -6.455 -0.746 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.013 -8.005 1.009 1.00 0.00 H new ATOM 0 HG12 VAL B 12 1.474 -7.147 1.477 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.094 -6.638 2.146 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.639 -7.023 -0.439 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.824 -5.546 0.536 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.401 -5.427 -1.189 1.00 0.00 H new ATOM 496 N GLU B 13 3.114 -4.869 -0.237 1.00 0.00 N ATOM 497 CA GLU B 13 4.566 -4.895 -0.225 1.00 0.00 C ATOM 498 C GLU B 13 5.120 -3.577 0.335 1.00 0.00 C ATOM 499 O GLU B 13 5.903 -3.569 1.283 1.00 0.00 O ATOM 500 CB GLU B 13 5.044 -5.047 -1.688 1.00 0.00 C ATOM 501 CG GLU B 13 4.629 -6.288 -2.506 1.00 0.00 C ATOM 502 CD GLU B 13 3.125 -6.592 -2.626 1.00 0.00 C ATOM 503 OE1 GLU B 13 2.314 -5.640 -2.725 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 2.756 -7.789 -2.615 1.00 0.00 O ATOM 0 H GLU B 13 2.767 -4.968 -1.191 1.00 0.00 H new ATOM 0 HA GLU B 13 4.915 -5.718 0.399 1.00 0.00 H new ATOM 0 HB2 GLU B 13 4.702 -4.168 -2.235 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.133 -5.013 -1.679 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.031 -6.176 -3.513 1.00 0.00 H new ATOM 0 HG3 GLU B 13 5.114 -7.159 -2.065 1.00 0.00 H new ATOM 511 N ALA B 14 4.675 -2.455 -0.240 1.00 0.00 N ATOM 512 CA ALA B 14 5.043 -1.102 0.173 1.00 0.00 C ATOM 513 C ALA B 14 4.586 -0.807 1.602 1.00 0.00 C ATOM 514 O ALA B 14 5.399 -0.401 2.435 1.00 0.00 O ATOM 515 CB ALA B 14 4.418 -0.104 -0.803 1.00 0.00 C ATOM 0 H ALA B 14 4.029 -2.467 -1.029 1.00 0.00 H new ATOM 0 HA ALA B 14 6.129 -1.011 0.157 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.685 0.910 -0.507 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.790 -0.298 -1.809 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.334 -0.213 -0.790 1.00 0.00 H new ATOM 521 N LEU B 15 3.305 -1.058 1.901 1.00 0.00 N ATOM 522 CA LEU B 15 2.762 -0.932 3.250 1.00 0.00 C ATOM 523 C LEU B 15 3.590 -1.756 4.232 1.00 0.00 C ATOM 524 O LEU B 15 4.048 -1.209 5.223 1.00 0.00 O ATOM 525 CB LEU B 15 1.278 -1.335 3.280 1.00 0.00 C ATOM 526 CG LEU B 15 0.323 -0.262 2.743 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.039 -0.872 2.409 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.135 0.871 3.761 1.00 0.00 C ATOM 0 H LEU B 15 2.618 -1.355 1.208 1.00 0.00 H new ATOM 0 HA LEU B 15 2.821 0.112 3.557 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.149 -2.246 2.695 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.999 -1.573 4.306 1.00 0.00 H new ATOM 0 HG LEU B 15 0.768 0.149 1.837 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.703 -0.095 2.030 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.915 -1.645 1.651 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.471 -1.311 3.308 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.547 1.617 3.353 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.280 0.466 4.684 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.098 1.336 3.970 1.00 0.00 H new ATOM 540 N TYR B 16 3.898 -3.018 3.932 1.00 0.00 N ATOM 541 CA TYR B 16 4.773 -3.832 4.777 1.00 0.00 C ATOM 542 C TYR B 16 6.185 -3.225 4.959 1.00 0.00 C ATOM 543 O TYR B 16 6.704 -3.223 6.075 1.00 0.00 O ATOM 544 CB TYR B 16 4.824 -5.258 4.211 1.00 0.00 C ATOM 545 CG TYR B 16 5.940 -6.072 4.825 1.00 0.00 C ATOM 546 CD1 TYR B 16 5.909 -6.366 6.202 1.00 0.00 C ATOM 547 CD2 TYR B 16 7.073 -6.386 4.053 1.00 0.00 C ATOM 548 CE1 TYR B 16 7.025 -6.955 6.821 1.00 0.00 C ATOM 549 CE2 TYR B 16 8.194 -6.975 4.667 1.00 0.00 C ATOM 550 CZ TYR B 16 8.175 -7.262 6.054 1.00 0.00 C ATOM 551 OH TYR B 16 9.270 -7.815 6.645 1.00 0.00 O ATOM 0 H TYR B 16 3.552 -3.502 3.104 1.00 0.00 H new ATOM 0 HA TYR B 16 4.351 -3.856 5.782 1.00 0.00 H new ATOM 0 HB2 TYR B 16 3.871 -5.754 4.393 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.959 -5.214 3.130 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.027 -6.139 6.783 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.083 -6.176 2.994 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.005 -7.173 7.879 1.00 0.00 H new ATOM 0 HE2 TYR B 16 9.070 -7.208 4.080 1.00 0.00 H new ATOM 0 HH TYR B 16 9.967 -7.961 5.971 1.00 0.00 H new ATOM 561 N LEU B 17 6.794 -2.652 3.912 1.00 0.00 N ATOM 562 CA LEU B 17 8.107 -1.992 4.002 1.00 0.00 C ATOM 563 C LEU B 17 8.070 -0.700 4.841 1.00 0.00 C ATOM 564 O LEU B 17 9.024 -0.424 5.567 1.00 0.00 O ATOM 565 CB LEU B 17 8.662 -1.750 2.580 1.00 0.00 C ATOM 566 CG LEU B 17 9.785 -2.723 2.171 1.00 0.00 C ATOM 567 CD1 LEU B 17 9.330 -4.190 2.155 1.00 0.00 C ATOM 568 CD2 LEU B 17 10.318 -2.345 0.782 1.00 0.00 C ATOM 0 H LEU B 17 6.390 -2.632 2.976 1.00 0.00 H new ATOM 0 HA LEU B 17 8.786 -2.658 4.534 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.845 -1.833 1.863 1.00 0.00 H new ATOM 0 HB3 LEU B 17 9.039 -0.729 2.517 1.00 0.00 H new ATOM 0 HG LEU B 17 10.569 -2.633 2.923 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.164 -4.826 1.860 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.990 -4.476 3.150 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.513 -4.310 1.444 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.112 -3.035 0.497 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.509 -2.402 0.054 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.712 -1.329 0.808 1.00 0.00 H new ATOM 580 N VAL B 18 6.976 0.064 4.785 1.00 0.00 N ATOM 581 CA VAL B 18 6.744 1.266 5.618 1.00 0.00 C ATOM 582 C VAL B 18 6.481 0.884 7.081 1.00 0.00 C ATOM 583 O VAL B 18 7.140 1.374 7.997 1.00 0.00 O ATOM 584 CB VAL B 18 5.536 2.074 5.087 1.00 0.00 C ATOM 585 CG1 VAL B 18 5.154 3.276 5.967 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.851 2.632 3.690 1.00 0.00 C ATOM 0 H VAL B 18 6.204 -0.133 4.148 1.00 0.00 H new ATOM 0 HA VAL B 18 7.646 1.876 5.564 1.00 0.00 H new ATOM 0 HB VAL B 18 4.703 1.371 5.080 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.299 3.791 5.528 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.894 2.927 6.966 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.998 3.963 6.031 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.996 3.199 3.323 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.722 3.285 3.747 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.059 1.808 3.008 1.00 0.00 H new ATOM 596 N CYS B 19 5.494 0.012 7.286 1.00 0.00 N ATOM 597 CA CYS B 19 4.919 -0.361 8.578 1.00 0.00 C ATOM 598 C CYS B 19 5.760 -1.358 9.391 1.00 0.00 C ATOM 599 O CYS B 19 5.591 -1.453 10.610 1.00 0.00 O ATOM 600 CB CYS B 19 3.553 -0.982 8.272 1.00 0.00 C ATOM 601 SG CYS B 19 2.324 0.106 7.495 1.00 0.00 S ATOM 0 H CYS B 19 5.049 -0.481 6.511 1.00 0.00 H new ATOM 0 HA CYS B 19 4.865 0.534 9.198 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.708 -1.842 7.621 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.133 -1.360 9.204 1.00 0.00 H new ATOM 606 N GLY B 20 6.641 -2.117 8.735 1.00 0.00 N ATOM 607 CA GLY B 20 7.446 -3.176 9.348 1.00 0.00 C ATOM 608 C GLY B 20 6.639 -4.438 9.659 1.00 0.00 C ATOM 609 O GLY B 20 5.521 -4.623 9.172 1.00 0.00 O ATOM 0 H GLY B 20 6.819 -2.009 7.736 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.268 -3.433 8.680 1.00 0.00 H new ATOM 0 HA3 GLY B 20 7.890 -2.800 10.269 1.00 0.00 H new ATOM 613 N GLU B 21 7.193 -5.292 10.523 1.00 0.00 N ATOM 614 CA GLU B 21 6.565 -6.536 11.004 1.00 0.00 C ATOM 615 C GLU B 21 5.232 -6.296 11.752 1.00 0.00 C ATOM 616 O GLU B 21 4.394 -7.197 11.839 1.00 0.00 O ATOM 617 CB GLU B 21 7.589 -7.275 11.888 1.00 0.00 C ATOM 618 CG GLU B 21 7.181 -8.710 12.246 1.00 0.00 C ATOM 619 CD GLU B 21 8.317 -9.434 12.986 1.00 0.00 C ATOM 620 OE1 GLU B 21 8.417 -9.301 14.229 1.00 0.00 O1- ATOM 621 OE2 GLU B 21 9.115 -10.148 12.332 1.00 0.00 O ATOM 0 H GLU B 21 8.119 -5.137 10.922 1.00 0.00 H new ATOM 0 HA GLU B 21 6.296 -7.148 10.143 1.00 0.00 H new ATOM 0 HB2 GLU B 21 8.549 -7.299 11.372 1.00 0.00 H new ATOM 0 HB3 GLU B 21 7.735 -6.709 12.808 1.00 0.00 H new ATOM 0 HG2 GLU B 21 6.287 -8.693 12.870 1.00 0.00 H new ATOM 0 HG3 GLU B 21 6.926 -9.257 11.338 1.00 0.00 H new ATOM 628 N ARG B 22 5.001 -5.067 12.241 1.00 0.00 N ATOM 629 CA ARG B 22 3.732 -4.639 12.858 1.00 0.00 C ATOM 630 C ARG B 22 2.560 -4.630 11.858 1.00 0.00 C ATOM 631 O ARG B 22 1.410 -4.833 12.259 1.00 0.00 O ATOM 632 CB ARG B 22 3.892 -3.238 13.480 1.00 0.00 C ATOM 633 CG ARG B 22 4.995 -3.119 14.548 1.00 0.00 C ATOM 634 CD ARG B 22 4.782 -4.053 15.748 1.00 0.00 C ATOM 635 NE ARG B 22 5.818 -3.855 16.778 1.00 0.00 N ATOM 636 CZ ARG B 22 5.818 -2.950 17.752 1.00 0.00 C ATOM 637 NH1 ARG B 22 4.841 -2.077 17.903 1.00 0.00 N ATOM 638 NH2 ARG B 22 6.820 -2.911 18.604 1.00 0.00 N1+ ATOM 0 H ARG B 22 5.704 -4.328 12.219 1.00 0.00 H new ATOM 0 HA ARG B 22 3.494 -5.368 13.633 1.00 0.00 H new ATOM 0 HB2 ARG B 22 4.102 -2.525 12.682 1.00 0.00 H new ATOM 0 HB3 ARG B 22 2.942 -2.945 13.927 1.00 0.00 H new ATOM 0 HG2 ARG B 22 5.959 -3.341 14.091 1.00 0.00 H new ATOM 0 HG3 ARG B 22 5.039 -2.089 14.902 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.798 -3.872 16.181 1.00 0.00 H new ATOM 0 HD3 ARG B 22 4.796 -5.089 15.411 1.00 0.00 H new ATOM 0 HE ARG B 22 6.623 -4.481 16.739 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.049 -2.081 17.260 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.877 -1.398 18.663 1.00 0.00 H new ATOM 0 HH21 ARG B 22 7.591 -3.573 18.515 1.00 0.00 H new ATOM 0 HH22 ARG B 22 6.826 -2.219 19.353 1.00 0.00 H new ATOM 652 N GLY B 23 2.844 -4.429 10.566 1.00 0.00 N ATOM 653 CA GLY B 23 1.897 -4.590 9.460 1.00 0.00 C ATOM 654 C GLY B 23 0.846 -3.487 9.341 1.00 0.00 C ATOM 655 O GLY B 23 0.959 -2.399 9.908 1.00 0.00 O ATOM 0 H GLY B 23 3.771 -4.140 10.253 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.457 -4.639 8.526 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.386 -5.546 9.576 1.00 0.00 H new ATOM 659 N HIS B 24 -0.186 -3.795 8.563 1.00 0.00 N ATOM 660 CA HIS B 24 -1.270 -2.900 8.146 1.00 0.00 C ATOM 661 C HIS B 24 -2.618 -3.647 8.034 1.00 0.00 C ATOM 662 O HIS B 24 -2.651 -4.881 7.990 1.00 0.00 O ATOM 663 CB HIS B 24 -0.866 -2.262 6.809 1.00 0.00 C ATOM 664 CG HIS B 24 -0.504 -3.260 5.743 1.00 0.00 C ATOM 665 ND1 HIS B 24 -1.379 -3.755 4.776 1.00 0.00 N ATOM 666 CD2 HIS B 24 0.754 -3.731 5.496 1.00 0.00 C ATOM 667 CE1 HIS B 24 -0.617 -4.491 3.950 1.00 0.00 C ATOM 668 NE2 HIS B 24 0.664 -4.510 4.364 1.00 0.00 N ATOM 0 H HIS B 24 -0.299 -4.734 8.181 1.00 0.00 H new ATOM 0 HA HIS B 24 -1.418 -2.125 8.898 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -1.688 -1.643 6.450 1.00 0.00 H new ATOM 0 HB3 HIS B 24 -0.017 -1.599 6.976 1.00 0.00 H new ATOM 0 HD2 HIS B 24 1.644 -3.532 6.074 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -0.983 -5.000 3.071 1.00 0.00 H new ATOM 0 HE2 HIS B 24 1.432 -5.012 3.918 1.00 0.00 H new ATOM 676 N PHE B 25 -3.727 -2.903 7.984 1.00 0.00 N ATOM 677 CA PHE B 25 -5.085 -3.463 7.977 1.00 0.00 C ATOM 678 C PHE B 25 -5.642 -3.778 6.573 1.00 0.00 C ATOM 679 O PHE B 25 -6.694 -4.410 6.469 1.00 0.00 O ATOM 680 CB PHE B 25 -6.016 -2.532 8.772 1.00 0.00 C ATOM 681 CG PHE B 25 -5.989 -1.062 8.385 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.491 -0.635 7.139 1.00 0.00 C ATOM 683 CD2 PHE B 25 -5.472 -0.114 9.289 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.474 0.730 6.801 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.477 1.252 8.961 1.00 0.00 C ATOM 686 CZ PHE B 25 -5.991 1.675 7.721 1.00 0.00 C ATOM 0 H PHE B 25 -3.709 -1.884 7.947 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.033 -4.438 8.461 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.038 -2.896 8.663 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.760 -2.612 9.828 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.890 -1.358 6.442 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -5.070 -0.438 10.238 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -6.832 1.052 5.834 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -5.087 1.977 9.660 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.014 2.727 7.477 1.00 0.00 H new ATOM 696 N TYR B 26 -4.969 -3.360 5.492 1.00 0.00 N ATOM 697 CA TYR B 26 -5.432 -3.602 4.117 1.00 0.00 C ATOM 698 C TYR B 26 -5.424 -5.095 3.738 1.00 0.00 C ATOM 699 O TYR B 26 -6.418 -5.565 3.179 1.00 0.00 O ATOM 700 CB TYR B 26 -4.587 -2.762 3.142 1.00 0.00 C ATOM 701 CG TYR B 26 -4.711 -3.110 1.661 1.00 0.00 C ATOM 702 CD1 TYR B 26 -5.961 -3.385 1.071 1.00 0.00 C ATOM 703 CD2 TYR B 26 -3.551 -3.148 0.863 1.00 0.00 C ATOM 704 CE1 TYR B 26 -6.041 -3.760 -0.284 1.00 0.00 C ATOM 705 CE2 TYR B 26 -3.627 -3.469 -0.505 1.00 0.00 C ATOM 706 CZ TYR B 26 -4.874 -3.801 -1.079 1.00 0.00 C ATOM 707 OH TYR B 26 -4.953 -4.168 -2.389 1.00 0.00 O ATOM 0 H TYR B 26 -4.090 -2.845 5.545 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.475 -3.291 4.050 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.859 -1.714 3.270 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.540 -2.857 3.429 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.862 -3.308 1.661 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -2.591 -2.928 1.307 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.997 -4.017 -0.716 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.735 -3.462 -1.114 1.00 0.00 H new ATOM 0 HH TYR B 26 -4.059 -4.142 -2.790 1.00 0.00 H new ATOM 717 N THR B 27 -4.323 -5.804 4.055 1.00 0.00 N ATOM 718 CA THR B 27 -4.006 -7.228 3.766 1.00 0.00 C ATOM 719 C THR B 27 -5.129 -8.000 3.035 1.00 0.00 C ATOM 720 O THR B 27 -5.948 -8.648 3.700 1.00 0.00 O ATOM 721 CB THR B 27 -3.547 -7.952 5.045 1.00 0.00 C ATOM 722 OG1 THR B 27 -4.470 -7.742 6.092 1.00 0.00 O ATOM 723 CG2 THR B 27 -2.175 -7.454 5.510 1.00 0.00 C ATOM 0 H THR B 27 -3.560 -5.360 4.566 1.00 0.00 H new ATOM 0 HA THR B 27 -3.180 -7.213 3.055 1.00 0.00 H new ATOM 0 HB THR B 27 -3.484 -9.013 4.804 1.00 0.00 H new ATOM 0 HG1 THR B 27 -5.377 -7.929 5.771 1.00 0.00 H new ATOM 0 HG21 THR B 27 -1.882 -7.986 6.415 1.00 0.00 H new ATOM 0 HG22 THR B 27 -1.438 -7.635 4.728 1.00 0.00 H new ATOM 0 HG23 THR B 27 -2.227 -6.385 5.719 1.00 0.00 H new ATOM 731 N PRO B 28 -5.211 -7.904 1.690 1.00 0.00 N ATOM 732 CA PRO B 28 -6.346 -8.382 0.903 1.00 0.00 C ATOM 733 C PRO B 28 -6.386 -9.912 0.813 1.00 0.00 C ATOM 734 O PRO B 28 -5.362 -10.589 0.931 1.00 0.00 O ATOM 735 CB PRO B 28 -6.187 -7.748 -0.483 1.00 0.00 C ATOM 736 CG PRO B 28 -4.678 -7.559 -0.609 1.00 0.00 C ATOM 737 CD PRO B 28 -4.264 -7.222 0.821 1.00 0.00 C ATOM 0 HA PRO B 28 -7.288 -8.098 1.372 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -6.579 -8.394 -1.269 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -6.719 -6.799 -0.555 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -4.185 -8.461 -0.972 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -4.426 -6.757 -1.303 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -3.245 -7.554 1.020 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -4.287 -6.145 0.989 1.00 0.00 H new