USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 338 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: B 4 GLN : amide:sc= 0.779 K(o=1.7,f=-1.7) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.886 K(o=1.7,f=-5.2!) USER MOD Set 2.1: A 5 GLN : amide:sc= -0.0624 X(o=1.2,f=0.82) USER MOD Set 2.2: A 9 SER OG : rot -38:sc= 1.24 USER MOD Single : A 8 THR OG1 : rot -36:sc= 0.018 USER MOD Single : A 12 SER OG : rot -170:sc= -0.102 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0119 K(o=-0.012,f=-2.1!) USER MOD Single : A 18 ASN : amide:sc= 0.523 K(o=0.52,f=0) USER MOD Single : A 19 TYR OH : rot -166:sc= -0.153 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : B 1 PHE N :NH3+ -111:sc= 0.115 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0.554 K(o=0.55,f=-3.5!) USER MOD Single : B 5 HIS : no HD1:sc= -2.57! C(o=-2.6!,f=-7.1!) USER MOD Single : B 9 SER OG : rot -78:sc= 0.195 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 2.134 1.892 -5.117 1.00 25.00 N ATOM 30 CA VAL A 3 3.232 1.834 -6.073 1.00 25.00 C ATOM 31 C VAL A 3 3.558 0.384 -6.422 1.00 25.00 C ATOM 32 O VAL A 3 3.841 0.078 -7.569 1.00 25.00 O ATOM 33 CB VAL A 3 4.475 2.631 -5.563 1.00 25.00 C ATOM 34 CG1 VAL A 3 5.029 2.046 -4.255 1.00 25.00 C ATOM 35 CG2 VAL A 3 5.561 2.702 -6.644 1.00 25.00 C ATOM 0 HA VAL A 3 2.919 2.323 -6.995 1.00 25.00 H new ATOM 0 HB VAL A 3 4.147 3.648 -5.347 1.00 25.00 H new ATOM 0 HG11 VAL A 3 5.893 2.628 -3.933 1.00 25.00 H new ATOM 0 HG12 VAL A 3 4.259 2.083 -3.485 1.00 25.00 H new ATOM 0 HG13 VAL A 3 5.329 1.011 -4.418 1.00 25.00 H new ATOM 0 HG21 VAL A 3 6.416 3.262 -6.265 1.00 25.00 H new ATOM 0 HG22 VAL A 3 5.877 1.693 -6.909 1.00 25.00 H new ATOM 0 HG23 VAL A 3 5.163 3.202 -7.527 1.00 25.00 H new ATOM 45 N GLU A 4 3.435 -0.529 -5.468 1.00 25.00 N ATOM 46 CA GLU A 4 3.663 -1.939 -5.763 1.00 25.00 C ATOM 47 C GLU A 4 2.555 -2.461 -6.644 1.00 25.00 C ATOM 48 O GLU A 4 2.815 -3.208 -7.570 1.00 25.00 O ATOM 49 CB GLU A 4 3.711 -2.790 -4.496 1.00 25.00 C ATOM 50 CG GLU A 4 4.973 -2.597 -3.690 1.00 25.00 C ATOM 51 CD GLU A 4 4.933 -1.359 -2.834 1.00 25.00 C ATOM 52 OE1 GLU A 4 3.905 -0.806 -2.496 1.00 25.00 O ATOM 53 OE2 GLU A 4 6.102 -0.924 -2.501 1.00 25.00 O ATOM 0 H GLU A 4 3.184 -0.326 -4.501 1.00 25.00 H new ATOM 0 HA GLU A 4 4.627 -2.010 -6.266 1.00 25.00 H new ATOM 0 HB2 GLU A 4 2.850 -2.548 -3.872 1.00 25.00 H new ATOM 0 HB3 GLU A 4 3.621 -3.841 -4.770 1.00 25.00 H new ATOM 0 HG2 GLU A 4 5.130 -3.468 -3.054 1.00 25.00 H new ATOM 0 HG3 GLU A 4 5.826 -2.538 -4.366 1.00 25.00 H new ATOM 61 N GLN A 5 1.327 -2.052 -6.362 1.00 25.00 N ATOM 62 CA GLN A 5 0.175 -2.519 -7.123 1.00 25.00 C ATOM 63 C GLN A 5 0.359 -2.209 -8.602 1.00 25.00 C ATOM 64 O GLN A 5 0.129 -3.061 -9.452 1.00 25.00 O ATOM 65 CB GLN A 5 -1.105 -1.845 -6.610 1.00 25.00 C ATOM 66 CG GLN A 5 -2.391 -2.515 -7.083 1.00 25.00 C ATOM 67 CD GLN A 5 -2.595 -3.867 -6.433 1.00 25.00 C ATOM 68 OE1 GLN A 5 -2.447 -4.013 -5.230 1.00 25.00 O ATOM 69 NE2 GLN A 5 -2.919 -4.856 -7.220 1.00 25.00 N ATOM 0 H GLN A 5 1.101 -1.398 -5.612 1.00 25.00 H new ATOM 0 HA GLN A 5 0.088 -3.598 -6.994 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.089 -1.841 -5.520 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.110 -0.804 -6.933 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -3.241 -1.871 -6.856 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -2.361 -2.634 -8.166 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -3.034 -4.695 -8.221 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -3.057 -5.790 -6.835 1.00 25.00 H new ATOM 78 N CYS A 6 0.811 -1.004 -8.906 1.00 25.00 N ATOM 79 CA CYS A 6 0.973 -0.609 -10.300 1.00 25.00 C ATOM 80 C CYS A 6 2.251 -1.174 -10.903 1.00 25.00 C ATOM 81 O CYS A 6 2.311 -1.447 -12.099 1.00 25.00 O ATOM 82 CB CYS A 6 0.956 0.918 -10.425 1.00 25.00 C ATOM 83 SG CYS A 6 -0.547 1.714 -9.752 1.00 25.00 S ATOM 0 H CYS A 6 1.069 -0.292 -8.223 1.00 25.00 H new ATOM 0 HA CYS A 6 0.134 -1.023 -10.859 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.828 1.322 -9.911 1.00 25.00 H new ATOM 0 HB3 CYS A 6 1.054 1.185 -11.477 1.00 25.00 H new ATOM 88 N CYS A 7 3.271 -1.364 -10.081 1.00 25.00 N ATOM 89 CA CYS A 7 4.541 -1.885 -10.563 1.00 25.00 C ATOM 90 C CYS A 7 4.414 -3.362 -10.945 1.00 25.00 C ATOM 91 O CYS A 7 4.840 -3.770 -12.019 1.00 25.00 O ATOM 92 CB CYS A 7 5.616 -1.724 -9.481 1.00 25.00 C ATOM 93 SG CYS A 7 7.315 -2.037 -10.061 1.00 25.00 S ATOM 0 H CYS A 7 3.245 -1.166 -9.081 1.00 25.00 H new ATOM 0 HA CYS A 7 4.828 -1.320 -11.450 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.562 -0.712 -9.079 1.00 25.00 H new ATOM 0 HB3 CYS A 7 5.393 -2.405 -8.660 1.00 25.00 H new ATOM 98 N THR A 8 3.863 -4.162 -10.041 1.00 25.00 N ATOM 99 CA THR A 8 3.779 -5.610 -10.243 1.00 25.00 C ATOM 100 C THR A 8 2.527 -6.076 -10.987 1.00 25.00 C ATOM 101 O THR A 8 2.504 -7.182 -11.525 1.00 25.00 O ATOM 102 CB THR A 8 3.915 -6.366 -8.887 1.00 25.00 C ATOM 103 OG1 THR A 8 4.322 -7.712 -9.133 1.00 25.00 O ATOM 104 CG2 THR A 8 2.612 -6.399 -8.094 1.00 25.00 C ATOM 0 H THR A 8 3.466 -3.836 -9.159 1.00 25.00 H new ATOM 0 HA THR A 8 4.619 -5.858 -10.892 1.00 25.00 H new ATOM 0 HB THR A 8 4.655 -5.825 -8.297 1.00 25.00 H new ATOM 0 HG1 THR A 8 3.906 -8.034 -9.960 1.00 25.00 H new ATOM 0 HG21 THR A 8 2.768 -6.938 -7.160 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.293 -5.380 -7.876 1.00 25.00 H new ATOM 0 HG23 THR A 8 1.843 -6.902 -8.679 1.00 25.00 H new ATOM 112 N SER A 9 1.481 -5.254 -11.035 1.00 25.00 N ATOM 113 CA SER A 9 0.245 -5.653 -11.710 1.00 25.00 C ATOM 114 C SER A 9 -0.354 -4.481 -12.485 1.00 25.00 C ATOM 115 O SER A 9 0.335 -3.501 -12.731 1.00 25.00 O ATOM 116 CB SER A 9 -0.761 -6.237 -10.706 1.00 25.00 C ATOM 117 OG SER A 9 -1.353 -5.227 -9.909 1.00 25.00 O ATOM 0 H SER A 9 1.462 -4.322 -10.622 1.00 25.00 H new ATOM 0 HA SER A 9 0.485 -6.435 -12.430 1.00 25.00 H new ATOM 0 HB2 SER A 9 -1.539 -6.779 -11.244 1.00 25.00 H new ATOM 0 HB3 SER A 9 -0.256 -6.958 -10.063 1.00 25.00 H new ATOM 0 HG SER A 9 -0.680 -4.551 -9.685 1.00 25.00 H new ATOM 123 N ILE A 10 -1.564 -4.632 -13.002 1.00 25.00 N ATOM 124 CA ILE A 10 -2.126 -3.627 -13.907 1.00 25.00 C ATOM 125 C ILE A 10 -3.050 -2.679 -13.142 1.00 25.00 C ATOM 126 O ILE A 10 -4.150 -3.057 -12.759 1.00 25.00 O ATOM 127 CB ILE A 10 -2.943 -4.286 -15.075 1.00 25.00 C ATOM 128 CG1 ILE A 10 -2.140 -5.408 -15.776 1.00 25.00 C ATOM 129 CG2 ILE A 10 -3.376 -3.205 -16.099 1.00 25.00 C ATOM 130 CD1 ILE A 10 -0.941 -4.947 -16.593 1.00 25.00 C ATOM 0 H ILE A 10 -2.173 -5.429 -12.817 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.286 -3.076 -14.331 1.00 25.00 H new ATOM 0 HB ILE A 10 -3.832 -4.744 -14.643 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -1.792 -6.109 -15.018 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -2.815 -5.957 -16.433 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -3.942 -3.673 -16.905 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -3.999 -2.462 -15.602 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -2.492 -2.719 -16.511 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -0.451 -5.812 -17.040 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -1.275 -4.272 -17.381 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -0.237 -4.426 -15.944 1.00 25.00 H new ATOM 142 N CYS A 11 -2.611 -1.444 -12.946 1.00 25.00 N ATOM 143 CA CYS A 11 -3.462 -0.438 -12.318 1.00 25.00 C ATOM 144 C CYS A 11 -4.435 0.115 -13.349 1.00 25.00 C ATOM 145 O CYS A 11 -4.035 0.528 -14.439 1.00 25.00 O ATOM 146 CB CYS A 11 -2.628 0.710 -11.744 1.00 25.00 C ATOM 147 SG CYS A 11 -2.049 0.378 -10.053 1.00 25.00 S ATOM 0 H CYS A 11 -1.682 -1.115 -13.208 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.007 -0.911 -11.501 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -1.768 0.887 -12.390 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.223 1.623 -11.747 1.00 25.00 H new ATOM 152 N SER A 12 -5.710 0.146 -12.994 1.00 25.00 N ATOM 153 CA SER A 12 -6.730 0.744 -13.852 1.00 25.00 C ATOM 154 C SER A 12 -6.668 2.255 -13.664 1.00 25.00 C ATOM 155 O SER A 12 -6.023 2.737 -12.733 1.00 25.00 O ATOM 156 CB SER A 12 -8.115 0.224 -13.468 1.00 25.00 C ATOM 157 OG SER A 12 -8.447 0.621 -12.148 1.00 25.00 O ATOM 0 H SER A 12 -6.067 -0.235 -12.118 1.00 25.00 H new ATOM 0 HA SER A 12 -6.549 0.482 -14.894 1.00 25.00 H new ATOM 0 HB2 SER A 12 -8.860 0.605 -14.167 1.00 25.00 H new ATOM 0 HB3 SER A 12 -8.135 -0.863 -13.543 1.00 25.00 H new ATOM 0 HG SER A 12 -9.259 0.154 -11.860 1.00 25.00 H new ATOM 163 N LEU A 13 -7.359 3.005 -14.511 1.00 25.00 N ATOM 164 CA LEU A 13 -7.354 4.466 -14.406 1.00 25.00 C ATOM 165 C LEU A 13 -7.879 4.940 -13.048 1.00 25.00 C ATOM 166 O LEU A 13 -7.431 5.946 -12.531 1.00 25.00 O ATOM 167 CB LEU A 13 -8.162 5.094 -15.556 1.00 25.00 C ATOM 168 CG LEU A 13 -9.694 4.923 -15.543 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.377 6.157 -14.951 1.00 25.00 C ATOM 170 CD2 LEU A 13 -10.206 4.685 -16.959 1.00 25.00 C ATOM 0 H LEU A 13 -7.927 2.635 -15.273 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.319 4.799 -14.487 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -7.946 6.162 -15.571 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.788 4.679 -16.492 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.933 4.061 -14.920 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.457 6.011 -14.953 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -10.033 6.307 -13.928 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -10.128 7.033 -15.550 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -11.289 4.565 -16.939 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -9.947 5.537 -17.588 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.749 3.782 -17.364 1.00 25.00 H new ATOM 182 N TYR A 14 -8.785 4.179 -12.450 1.00 25.00 N ATOM 183 CA TYR A 14 -9.359 4.537 -11.158 1.00 25.00 C ATOM 184 C TYR A 14 -8.315 4.458 -10.055 1.00 25.00 C ATOM 185 O TYR A 14 -8.270 5.289 -9.158 1.00 25.00 O ATOM 186 CB TYR A 14 -10.513 3.591 -10.841 1.00 25.00 C ATOM 187 CG TYR A 14 -11.452 3.415 -12.010 1.00 25.00 C ATOM 188 CD1 TYR A 14 -12.348 4.441 -12.379 1.00 25.00 C ATOM 189 CD2 TYR A 14 -11.441 2.227 -12.768 1.00 25.00 C ATOM 190 CE1 TYR A 14 -13.221 4.278 -13.490 1.00 25.00 C ATOM 191 CE2 TYR A 14 -12.305 2.066 -13.885 1.00 25.00 C ATOM 192 CZ TYR A 14 -13.184 3.095 -14.234 1.00 25.00 C ATOM 193 OH TYR A 14 -14.014 2.935 -15.313 1.00 25.00 O ATOM 0 H TYR A 14 -9.140 3.306 -12.840 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.721 5.564 -11.211 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -10.113 2.619 -10.550 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.070 3.975 -9.986 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.371 5.360 -11.812 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.767 1.428 -12.496 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.910 5.065 -13.758 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -12.282 1.153 -14.461 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.859 2.056 -15.718 1.00 25.00 H new ATOM 203 N GLN A 15 -7.439 3.472 -10.150 1.00 25.00 N ATOM 204 CA GLN A 15 -6.353 3.324 -9.186 1.00 25.00 C ATOM 205 C GLN A 15 -5.359 4.462 -9.386 1.00 25.00 C ATOM 206 O GLN A 15 -4.840 5.026 -8.430 1.00 25.00 O ATOM 207 CB GLN A 15 -5.668 1.981 -9.370 1.00 25.00 C ATOM 208 CG GLN A 15 -6.617 0.829 -9.145 1.00 25.00 C ATOM 209 CD GLN A 15 -5.915 -0.361 -8.572 1.00 25.00 C ATOM 210 OE1 GLN A 15 -5.175 -1.047 -9.253 1.00 25.00 O ATOM 211 NE2 GLN A 15 -6.115 -0.592 -7.307 1.00 25.00 N ATOM 0 H GLN A 15 -7.455 2.762 -10.882 1.00 25.00 H new ATOM 0 HA GLN A 15 -6.752 3.364 -8.172 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -5.255 1.919 -10.377 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -4.831 1.902 -8.676 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.415 1.141 -8.471 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -7.087 0.555 -10.089 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -6.744 0.007 -6.772 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -5.643 -1.373 -6.850 1.00 25.00 H new ATOM 220 N LEU A 16 -5.133 4.818 -10.641 1.00 25.00 N ATOM 221 CA LEU A 16 -4.221 5.905 -10.990 1.00 25.00 C ATOM 222 C LEU A 16 -4.700 7.266 -10.477 1.00 25.00 C ATOM 223 O LEU A 16 -3.885 8.096 -10.107 1.00 25.00 O ATOM 224 CB LEU A 16 -3.986 5.942 -12.504 1.00 25.00 C ATOM 225 CG LEU A 16 -3.185 4.748 -13.058 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.172 4.779 -14.582 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.744 4.754 -12.538 1.00 25.00 C ATOM 0 H LEU A 16 -5.572 4.367 -11.444 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.274 5.701 -10.490 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -4.952 5.980 -13.008 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.460 6.863 -12.754 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.675 3.837 -12.715 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.602 3.929 -14.958 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.194 4.725 -14.956 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.710 5.705 -14.923 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.206 3.899 -12.947 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.250 5.675 -12.846 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.750 4.692 -11.450 1.00 25.00 H new ATOM 239 N GLU A 17 -6.009 7.494 -10.437 1.00 25.00 N ATOM 240 CA GLU A 17 -6.562 8.762 -9.930 1.00 25.00 C ATOM 241 C GLU A 17 -6.123 9.092 -8.493 1.00 25.00 C ATOM 242 O GLU A 17 -6.132 10.244 -8.100 1.00 25.00 O ATOM 243 CB GLU A 17 -8.097 8.733 -9.973 1.00 25.00 C ATOM 244 CG GLU A 17 -8.685 8.892 -11.366 1.00 25.00 C ATOM 245 CD GLU A 17 -10.180 8.770 -11.376 1.00 25.00 C ATOM 246 OE1 GLU A 17 -10.768 7.748 -11.609 1.00 25.00 O ATOM 247 OE2 GLU A 17 -10.790 9.872 -11.120 1.00 25.00 O ATOM 0 H GLU A 17 -6.712 6.823 -10.747 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.167 9.538 -10.586 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.443 7.790 -9.550 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.482 9.529 -9.335 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.400 9.864 -11.768 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.258 8.137 -12.026 1.00 25.00 H new ATOM 255 N ASN A 18 -5.697 8.099 -7.729 1.00 25.00 N ATOM 256 CA ASN A 18 -5.201 8.335 -6.368 1.00 25.00 C ATOM 257 C ASN A 18 -3.890 9.140 -6.354 1.00 25.00 C ATOM 258 O ASN A 18 -3.575 9.799 -5.375 1.00 25.00 O ATOM 259 CB ASN A 18 -5.005 7.011 -5.634 1.00 25.00 C ATOM 260 CG ASN A 18 -6.307 6.338 -5.305 1.00 25.00 C ATOM 261 OD1 ASN A 18 -6.986 6.705 -4.369 1.00 25.00 O ATOM 262 ND2 ASN A 18 -6.660 5.345 -6.070 1.00 25.00 N ATOM 0 H ASN A 18 -5.682 7.122 -8.020 1.00 25.00 H new ATOM 0 HA ASN A 18 -5.957 8.929 -5.854 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.400 6.344 -6.249 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -4.448 7.188 -4.714 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.533 4.848 -5.891 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.064 5.064 -6.848 1.00 25.00 H new ATOM 269 N TYR A 19 -3.109 9.046 -7.423 1.00 25.00 N ATOM 270 CA TYR A 19 -1.842 9.788 -7.541 1.00 25.00 C ATOM 271 C TYR A 19 -2.071 11.244 -7.987 1.00 25.00 C ATOM 272 O TYR A 19 -1.121 12.014 -8.151 1.00 25.00 O ATOM 273 CB TYR A 19 -0.974 9.155 -8.623 1.00 25.00 C ATOM 274 CG TYR A 19 -0.401 7.797 -8.314 1.00 25.00 C ATOM 275 CD1 TYR A 19 0.835 7.682 -7.650 1.00 25.00 C ATOM 276 CD2 TYR A 19 -1.055 6.622 -8.724 1.00 25.00 C ATOM 277 CE1 TYR A 19 1.414 6.416 -7.414 1.00 25.00 C ATOM 278 CE2 TYR A 19 -0.477 5.350 -8.490 1.00 25.00 C ATOM 279 CZ TYR A 19 0.755 5.263 -7.845 1.00 25.00 C ATOM 280 OH TYR A 19 1.329 4.042 -7.631 1.00 25.00 O ATOM 0 H TYR A 19 -3.325 8.461 -8.230 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.372 9.760 -6.558 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.567 9.076 -9.534 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.148 9.833 -8.838 1.00 25.00 H new ATOM 0 HD1 TYR A 19 1.347 8.573 -7.317 1.00 25.00 H new ATOM 0 HD2 TYR A 19 -2.010 6.690 -9.224 1.00 25.00 H new ATOM 0 HE1 TYR A 19 2.362 6.340 -6.903 1.00 25.00 H new ATOM 0 HE2 TYR A 19 -0.988 4.454 -8.809 1.00 25.00 H new ATOM 0 HH TYR A 19 0.872 3.366 -8.174 1.00 25.00 H new ATOM 290 N CYS A 20 -3.312 11.579 -8.314 1.00 25.00 N ATOM 291 CA CYS A 20 -3.616 12.865 -8.939 1.00 25.00 C ATOM 292 C CYS A 20 -3.481 14.035 -7.968 1.00 25.00 C ATOM 293 O CYS A 20 -3.563 13.880 -6.756 1.00 25.00 O ATOM 294 CB CYS A 20 -5.032 12.834 -9.517 1.00 25.00 C ATOM 295 SG CYS A 20 -5.229 13.787 -11.054 1.00 25.00 S ATOM 0 H CYS A 20 -4.124 10.982 -8.159 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.887 13.020 -9.734 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.313 11.798 -9.706 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -5.726 13.221 -8.771 1.00 25.00 H new ATOM 300 N ASN A 21 -3.279 15.233 -8.528 1.00 25.00 N ATOM 301 CA ASN A 21 -3.151 16.463 -7.736 1.00 25.00 C ATOM 302 C ASN A 21 -4.464 16.829 -7.053 1.00 25.00 C ATOM 303 O ASN A 21 -5.509 17.040 -7.633 1.00 25.00 O ATOM 304 CB ASN A 21 -2.655 17.629 -8.613 1.00 25.00 C ATOM 305 CG ASN A 21 -2.543 18.883 -7.802 1.00 25.00 C ATOM 306 OD1 ASN A 21 -1.987 18.941 -6.735 1.00 25.00 O ATOM 307 ND2 ASN A 21 -3.092 19.961 -8.338 1.00 25.00 N ATOM 308 OXT ASN A 21 -4.382 16.889 -5.766 1.00 25.00 O ATOM 0 H ASN A 21 -3.200 15.378 -9.535 1.00 25.00 H new ATOM 0 HA ASN A 21 -2.412 16.275 -6.957 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -1.686 17.380 -9.045 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -3.343 17.786 -9.443 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -3.047 20.854 -7.847 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -3.560 19.899 -9.242 1.00 25.00 H new ATOM 317 N PHE B 1 -7.364 2.895 -23.471 1.00 25.00 N ATOM 318 CA PHE B 1 -6.303 2.530 -22.490 1.00 25.00 C ATOM 319 C PHE B 1 -5.673 1.210 -22.892 1.00 25.00 C ATOM 320 O PHE B 1 -6.300 0.452 -23.608 1.00 25.00 O ATOM 321 CB PHE B 1 -6.918 2.423 -21.087 1.00 25.00 C ATOM 322 CG PHE B 1 -5.910 2.501 -19.969 1.00 25.00 C ATOM 323 CD1 PHE B 1 -5.451 3.754 -19.510 1.00 25.00 C ATOM 324 CD2 PHE B 1 -5.426 1.330 -19.352 1.00 25.00 C ATOM 325 CE1 PHE B 1 -4.511 3.837 -18.451 1.00 25.00 C ATOM 326 CE2 PHE B 1 -4.487 1.403 -18.292 1.00 25.00 C ATOM 327 CZ PHE B 1 -4.031 2.659 -17.842 1.00 25.00 C ATOM 0 H1 PHE B 1 -7.058 3.723 -24.022 1.00 25.00 H new ATOM 0 H2 PHE B 1 -7.533 2.095 -24.114 1.00 25.00 H new ATOM 0 H3 PHE B 1 -8.243 3.123 -22.963 1.00 25.00 H new ATOM 0 HA PHE B 1 -5.531 3.300 -22.479 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -7.649 3.222 -20.960 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -7.459 1.480 -21.010 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.819 4.659 -19.970 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -5.774 0.365 -19.691 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -4.163 4.801 -18.111 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.122 0.498 -17.830 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.317 2.719 -17.034 1.00 25.00 H new ATOM 339 N VAL B 2 -4.444 0.947 -22.464 1.00 25.00 N ATOM 340 CA VAL B 2 -3.747 -0.298 -22.810 1.00 25.00 C ATOM 341 C VAL B 2 -3.192 -0.871 -21.516 1.00 25.00 C ATOM 342 O VAL B 2 -2.600 -0.136 -20.727 1.00 25.00 O ATOM 343 CB VAL B 2 -2.566 -0.035 -23.807 1.00 25.00 C ATOM 344 CG1 VAL B 2 -1.827 -1.342 -24.146 1.00 25.00 C ATOM 345 CG2 VAL B 2 -3.089 0.612 -25.103 1.00 25.00 C ATOM 0 H VAL B 2 -3.903 1.579 -21.874 1.00 25.00 H new ATOM 0 HA VAL B 2 -4.440 -0.985 -23.295 1.00 25.00 H new ATOM 0 HB VAL B 2 -1.867 0.646 -23.321 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -1.013 -1.130 -24.839 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -1.422 -1.778 -23.233 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -2.522 -2.044 -24.606 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -2.256 0.788 -25.784 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -3.811 -0.054 -25.577 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -3.571 1.561 -24.867 1.00 25.00 H new ATOM 355 N ASN B 3 -3.388 -2.162 -21.285 1.00 25.00 N ATOM 356 CA ASN B 3 -2.853 -2.813 -20.095 1.00 25.00 C ATOM 357 C ASN B 3 -1.344 -2.859 -20.161 1.00 25.00 C ATOM 358 O ASN B 3 -0.761 -3.388 -21.099 1.00 25.00 O ATOM 359 CB ASN B 3 -3.347 -4.258 -19.940 1.00 25.00 C ATOM 360 CG ASN B 3 -3.311 -5.046 -21.243 1.00 25.00 C ATOM 361 OD1 ASN B 3 -3.976 -4.697 -22.208 1.00 25.00 O ATOM 362 ND2 ASN B 3 -2.570 -6.117 -21.260 1.00 25.00 N ATOM 0 H ASN B 3 -3.913 -2.779 -21.905 1.00 25.00 H new ATOM 0 HA ASN B 3 -3.200 -2.225 -19.245 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -2.733 -4.768 -19.197 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -4.367 -4.247 -19.557 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -2.531 -6.697 -22.098 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -2.029 -6.376 -20.435 1.00 25.00 H new ATOM 369 N GLN B 4 -0.718 -2.347 -19.120 1.00 25.00 N ATOM 370 CA GLN B 4 0.722 -2.384 -18.990 1.00 25.00 C ATOM 371 C GLN B 4 1.013 -2.174 -17.517 1.00 25.00 C ATOM 372 O GLN B 4 0.307 -1.430 -16.841 1.00 25.00 O ATOM 373 CB GLN B 4 1.367 -1.275 -19.838 1.00 25.00 C ATOM 374 CG GLN B 4 0.790 0.117 -19.578 1.00 25.00 C ATOM 375 CD GLN B 4 1.305 1.153 -20.539 1.00 25.00 C ATOM 376 OE1 GLN B 4 2.437 1.613 -20.432 1.00 25.00 O ATOM 377 NE2 GLN B 4 0.479 1.543 -21.470 1.00 25.00 N ATOM 0 H GLN B 4 -1.195 -1.894 -18.341 1.00 25.00 H new ATOM 0 HA GLN B 4 1.133 -3.330 -19.343 1.00 25.00 H new ATOM 0 HB2 GLN B 4 2.439 -1.256 -19.640 1.00 25.00 H new ATOM 0 HB3 GLN B 4 1.242 -1.518 -20.893 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.297 0.073 -19.647 1.00 25.00 H new ATOM 0 HG3 GLN B 4 1.032 0.421 -18.560 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -0.455 1.136 -21.526 1.00 25.00 H new ATOM 0 HE22 GLN B 4 0.767 2.255 -22.142 1.00 25.00 H new ATOM 386 N HIS B 5 2.033 -2.843 -17.010 1.00 25.00 N ATOM 387 CA HIS B 5 2.512 -2.557 -15.658 1.00 25.00 C ATOM 388 C HIS B 5 3.163 -1.175 -15.687 1.00 25.00 C ATOM 389 O HIS B 5 3.747 -0.776 -16.697 1.00 25.00 O ATOM 390 CB HIS B 5 3.503 -3.618 -15.200 1.00 25.00 C ATOM 391 CG HIS B 5 2.915 -4.992 -15.154 1.00 25.00 C ATOM 392 ND1 HIS B 5 1.725 -5.287 -14.517 1.00 25.00 N ATOM 393 CD2 HIS B 5 3.325 -6.171 -15.672 1.00 25.00 C ATOM 394 CE1 HIS B 5 1.458 -6.580 -14.677 1.00 25.00 C ATOM 395 NE2 HIS B 5 2.416 -7.128 -15.359 1.00 25.00 N ATOM 0 H HIS B 5 2.543 -3.578 -17.500 1.00 25.00 H new ATOM 0 HA HIS B 5 1.685 -2.570 -14.949 1.00 25.00 H new ATOM 0 HB2 HIS B 5 4.361 -3.619 -15.872 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.875 -3.355 -14.210 1.00 25.00 H new ATOM 0 HD2 HIS B 5 4.229 -6.326 -16.242 1.00 25.00 H new ATOM 0 HE1 HIS B 5 0.585 -7.091 -14.300 1.00 25.00 H new ATOM 0 HE2 HIS B 5 2.476 -8.113 -15.617 1.00 25.00 H new ATOM 404 N LEU B 6 3.020 -0.432 -14.603 1.00 25.00 N ATOM 405 CA LEU B 6 3.471 0.956 -14.536 1.00 25.00 C ATOM 406 C LEU B 6 4.324 1.166 -13.290 1.00 25.00 C ATOM 407 O LEU B 6 3.807 1.213 -12.184 1.00 25.00 O ATOM 408 CB LEU B 6 2.240 1.868 -14.469 1.00 25.00 C ATOM 409 CG LEU B 6 1.271 1.823 -15.661 1.00 25.00 C ATOM 410 CD1 LEU B 6 0.000 2.570 -15.304 1.00 25.00 C ATOM 411 CD2 LEU B 6 1.897 2.426 -16.912 1.00 25.00 C ATOM 0 H LEU B 6 2.589 -0.770 -13.742 1.00 25.00 H new ATOM 0 HA LEU B 6 4.068 1.191 -15.417 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.680 1.616 -13.568 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.586 2.895 -14.352 1.00 25.00 H new ATOM 0 HG LEU B 6 1.040 0.780 -15.877 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -0.689 2.540 -16.148 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -0.466 2.101 -14.438 1.00 25.00 H new ATOM 0 HD13 LEU B 6 0.241 3.607 -15.070 1.00 25.00 H new ATOM 0 HD21 LEU B 6 1.184 2.378 -17.735 1.00 25.00 H new ATOM 0 HD22 LEU B 6 2.161 3.466 -16.721 1.00 25.00 H new ATOM 0 HD23 LEU B 6 2.794 1.866 -17.176 1.00 25.00 H new ATOM 423 N CYS B 7 5.635 1.276 -13.472 1.00 25.00 N ATOM 424 CA CYS B 7 6.550 1.394 -12.329 1.00 25.00 C ATOM 425 C CYS B 7 7.485 2.603 -12.433 1.00 25.00 C ATOM 426 O CYS B 7 7.492 3.467 -11.565 1.00 25.00 O ATOM 427 CB CYS B 7 7.362 0.100 -12.204 1.00 25.00 C ATOM 428 SG CYS B 7 8.016 -0.189 -10.532 1.00 25.00 S ATOM 0 H CYS B 7 6.089 1.287 -14.385 1.00 25.00 H new ATOM 0 HA CYS B 7 5.946 1.552 -11.436 1.00 25.00 H new ATOM 0 HB2 CYS B 7 6.733 -0.743 -12.490 1.00 25.00 H new ATOM 0 HB3 CYS B 7 8.192 0.132 -12.910 1.00 25.00 H new ATOM 433 N GLY B 8 8.254 2.663 -13.515 1.00 25.00 N ATOM 434 CA GLY B 8 9.161 3.780 -13.742 1.00 25.00 C ATOM 435 C GLY B 8 8.466 4.937 -14.433 1.00 25.00 C ATOM 436 O GLY B 8 7.307 5.227 -14.154 1.00 25.00 O ATOM 0 H GLY B 8 8.267 1.952 -14.247 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.568 4.117 -12.789 1.00 25.00 H new ATOM 0 HA3 GLY B 8 10.003 3.447 -14.349 1.00 25.00 H new ATOM 440 N SER B 9 9.144 5.552 -15.394 1.00 25.00 N ATOM 441 CA SER B 9 8.599 6.678 -16.167 1.00 25.00 C ATOM 442 C SER B 9 7.242 6.386 -16.810 1.00 25.00 C ATOM 443 O SER B 9 6.443 7.286 -17.022 1.00 25.00 O ATOM 444 CB SER B 9 9.604 7.031 -17.258 1.00 25.00 C ATOM 445 OG SER B 9 10.737 6.181 -17.143 1.00 25.00 O ATOM 0 H SER B 9 10.091 5.288 -15.666 1.00 25.00 H new ATOM 0 HA SER B 9 8.437 7.503 -15.473 1.00 25.00 H new ATOM 0 HB2 SER B 9 9.147 6.916 -18.241 1.00 25.00 H new ATOM 0 HB3 SER B 9 9.906 8.074 -17.167 1.00 25.00 H new ATOM 0 HG SER B 9 11.310 6.496 -16.413 1.00 25.00 H new ATOM 451 N HIS B 10 6.959 5.114 -17.056 1.00 25.00 N ATOM 452 CA HIS B 10 5.658 4.700 -17.582 1.00 25.00 C ATOM 453 C HIS B 10 4.500 5.147 -16.692 1.00 25.00 C ATOM 454 O HIS B 10 3.446 5.509 -17.191 1.00 25.00 O ATOM 455 CB HIS B 10 5.617 3.180 -17.721 1.00 25.00 C ATOM 456 CG HIS B 10 6.024 2.694 -19.073 1.00 25.00 C ATOM 457 ND1 HIS B 10 5.112 2.343 -20.068 1.00 25.00 N ATOM 458 CD2 HIS B 10 7.243 2.486 -19.635 1.00 25.00 C ATOM 459 CE1 HIS B 10 5.778 1.962 -21.146 1.00 25.00 C ATOM 460 NE2 HIS B 10 7.061 2.044 -20.909 1.00 25.00 N ATOM 0 H HIS B 10 7.612 4.346 -16.900 1.00 25.00 H new ATOM 0 HA HIS B 10 5.539 5.179 -18.554 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.273 2.737 -16.972 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.607 2.831 -17.507 1.00 25.00 H new ATOM 0 HD1 HIS B 10 4.096 2.375 -19.979 1.00 25.00 H new ATOM 0 HD2 HIS B 10 8.196 2.645 -19.152 1.00 25.00 H new ATOM 0 HE1 HIS B 10 5.333 1.635 -22.074 1.00 25.00 H new ATOM 469 N LEU B 11 4.699 5.130 -15.382 1.00 25.00 N ATOM 470 CA LEU B 11 3.648 5.522 -14.444 1.00 25.00 C ATOM 471 C LEU B 11 3.328 7.000 -14.622 1.00 25.00 C ATOM 472 O LEU B 11 2.173 7.390 -14.676 1.00 25.00 O ATOM 473 CB LEU B 11 4.114 5.228 -13.008 1.00 25.00 C ATOM 474 CG LEU B 11 3.135 5.488 -11.850 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.846 4.685 -11.981 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.825 5.115 -10.543 1.00 25.00 C ATOM 0 H LEU B 11 5.575 4.850 -14.942 1.00 25.00 H new ATOM 0 HA LEU B 11 2.741 4.950 -14.640 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.409 4.180 -12.963 1.00 25.00 H new ATOM 0 HB3 LEU B 11 5.011 5.819 -12.823 1.00 25.00 H new ATOM 0 HG LEU B 11 2.862 6.543 -11.871 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.192 4.907 -11.138 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.343 4.953 -12.910 1.00 25.00 H new ATOM 0 HD13 LEU B 11 2.080 3.620 -11.989 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.146 5.293 -9.709 1.00 25.00 H new ATOM 0 HD22 LEU B 11 4.103 4.061 -10.566 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.720 5.724 -10.418 1.00 25.00 H new ATOM 488 N VAL B 12 4.365 7.803 -14.782 1.00 25.00 N ATOM 489 CA VAL B 12 4.220 9.243 -14.995 1.00 25.00 C ATOM 490 C VAL B 12 3.505 9.513 -16.324 1.00 25.00 C ATOM 491 O VAL B 12 2.598 10.333 -16.401 1.00 25.00 O ATOM 492 CB VAL B 12 5.628 9.919 -14.998 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.527 11.419 -15.213 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.358 9.622 -13.675 1.00 25.00 C ATOM 0 H VAL B 12 5.333 7.481 -14.769 1.00 25.00 H new ATOM 0 HA VAL B 12 3.622 9.663 -14.186 1.00 25.00 H new ATOM 0 HB VAL B 12 6.198 9.501 -15.828 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.526 11.855 -15.209 1.00 25.00 H new ATOM 0 HG12 VAL B 12 5.048 11.618 -16.172 1.00 25.00 H new ATOM 0 HG13 VAL B 12 4.934 11.862 -14.413 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.339 10.097 -13.686 1.00 25.00 H new ATOM 0 HG22 VAL B 12 5.774 10.013 -12.842 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.478 8.545 -13.560 1.00 25.00 H new ATOM 504 N GLU B 13 3.890 8.780 -17.358 1.00 25.00 N ATOM 505 CA GLU B 13 3.295 8.942 -18.687 1.00 25.00 C ATOM 506 C GLU B 13 1.807 8.597 -18.667 1.00 25.00 C ATOM 507 O GLU B 13 1.003 9.222 -19.349 1.00 25.00 O ATOM 508 CB GLU B 13 4.017 8.033 -19.685 1.00 25.00 C ATOM 509 CG GLU B 13 5.447 8.481 -20.001 1.00 25.00 C ATOM 510 CD GLU B 13 6.241 7.423 -20.720 1.00 25.00 C ATOM 511 OE1 GLU B 13 6.010 6.242 -20.643 1.00 25.00 O ATOM 512 OE2 GLU B 13 7.233 7.899 -21.402 1.00 25.00 O ATOM 0 H GLU B 13 4.614 8.063 -17.307 1.00 25.00 H new ATOM 0 HA GLU B 13 3.403 9.984 -18.988 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.043 7.019 -19.287 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.444 7.997 -20.611 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.414 9.383 -20.612 1.00 25.00 H new ATOM 0 HG3 GLU B 13 5.955 8.743 -19.073 1.00 25.00 H new ATOM 520 N ALA B 14 1.444 7.609 -17.866 1.00 25.00 N ATOM 521 CA ALA B 14 0.054 7.187 -17.757 1.00 25.00 C ATOM 522 C ALA B 14 -0.756 8.235 -17.000 1.00 25.00 C ATOM 523 O ALA B 14 -1.904 8.509 -17.339 1.00 25.00 O ATOM 524 CB ALA B 14 -0.021 5.843 -17.045 1.00 25.00 C ATOM 0 H ALA B 14 2.092 7.082 -17.280 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.367 7.081 -18.757 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.062 5.531 -16.966 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.538 5.099 -17.612 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.407 5.936 -16.047 1.00 25.00 H new ATOM 530 N LEU B 15 -0.158 8.811 -15.973 1.00 25.00 N ATOM 531 CA LEU B 15 -0.841 9.794 -15.144 1.00 25.00 C ATOM 532 C LEU B 15 -1.160 11.078 -15.895 1.00 25.00 C ATOM 533 O LEU B 15 -2.172 11.710 -15.615 1.00 25.00 O ATOM 534 CB LEU B 15 -0.002 10.101 -13.905 1.00 25.00 C ATOM 535 CG LEU B 15 -0.037 9.008 -12.829 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.033 9.251 -11.771 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.406 8.964 -12.188 1.00 25.00 C ATOM 0 H LEU B 15 0.802 8.616 -15.690 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.795 9.358 -14.847 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.032 10.259 -14.211 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.351 11.036 -13.467 1.00 25.00 H new ATOM 0 HG LEU B 15 0.168 8.048 -13.303 1.00 25.00 H new ATOM 0 HD11 LEU B 15 0.987 8.463 -11.020 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.017 9.248 -12.241 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.861 10.216 -11.295 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.426 8.186 -11.425 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.624 9.928 -11.729 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.157 8.746 -12.948 1.00 25.00 H new ATOM 549 N TYR B 16 -0.365 11.419 -16.902 1.00 25.00 N ATOM 550 CA TYR B 16 -0.677 12.578 -17.740 1.00 25.00 C ATOM 551 C TYR B 16 -2.020 12.393 -18.433 1.00 25.00 C ATOM 552 O TYR B 16 -2.772 13.341 -18.594 1.00 25.00 O ATOM 553 CB TYR B 16 0.400 12.807 -18.801 1.00 25.00 C ATOM 554 CG TYR B 16 1.564 13.639 -18.314 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.405 15.021 -18.068 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.833 13.065 -18.104 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.493 15.809 -17.610 1.00 25.00 C ATOM 558 CE2 TYR B 16 3.925 13.854 -17.655 1.00 25.00 C ATOM 559 CZ TYR B 16 3.741 15.215 -17.409 1.00 25.00 C ATOM 560 OH TYR B 16 4.797 15.970 -16.965 1.00 25.00 O ATOM 0 H TYR B 16 0.488 10.921 -17.158 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.717 13.447 -17.084 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.773 11.841 -19.142 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -0.051 13.298 -19.664 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.443 15.484 -18.231 1.00 25.00 H new ATOM 0 HD2 TYR B 16 2.977 12.010 -18.287 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.357 16.863 -17.418 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.894 13.402 -17.504 1.00 25.00 H new ATOM 0 HH TYR B 16 5.591 15.402 -16.877 1.00 25.00 H new ATOM 570 N LEU B 17 -2.334 11.171 -18.832 1.00 25.00 N ATOM 571 CA LEU B 17 -3.614 10.906 -19.483 1.00 25.00 C ATOM 572 C LEU B 17 -4.775 10.977 -18.498 1.00 25.00 C ATOM 573 O LEU B 17 -5.841 11.489 -18.813 1.00 25.00 O ATOM 574 CB LEU B 17 -3.621 9.514 -20.103 1.00 25.00 C ATOM 575 CG LEU B 17 -2.553 9.202 -21.164 1.00 25.00 C ATOM 576 CD1 LEU B 17 -2.604 7.709 -21.501 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.758 10.031 -22.432 1.00 25.00 C ATOM 0 H LEU B 17 -1.732 10.355 -18.720 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.737 11.672 -20.249 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.517 8.787 -19.298 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.600 9.352 -20.554 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.576 9.462 -20.757 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.849 7.480 -22.253 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -2.408 7.126 -20.601 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -3.591 7.457 -21.889 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.984 9.783 -23.158 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.738 9.811 -22.856 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.699 11.091 -22.187 1.00 25.00 H new ATOM 589 N VAL B 18 -4.577 10.390 -17.327 1.00 25.00 N ATOM 590 CA VAL B 18 -5.650 10.258 -16.340 1.00 25.00 C ATOM 591 C VAL B 18 -5.980 11.606 -15.708 1.00 25.00 C ATOM 592 O VAL B 18 -7.149 11.954 -15.528 1.00 25.00 O ATOM 593 CB VAL B 18 -5.246 9.228 -15.239 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.343 9.085 -14.175 1.00 25.00 C ATOM 595 CG2 VAL B 18 -4.980 7.854 -15.883 1.00 25.00 C ATOM 0 H VAL B 18 -3.684 9.996 -17.032 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.542 9.897 -16.852 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.342 9.595 -14.753 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -6.029 8.360 -13.424 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.516 10.050 -13.698 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.265 8.743 -14.646 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.698 7.138 -15.110 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.882 7.508 -16.387 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.171 7.942 -16.608 1.00 25.00 H new ATOM 605 N CYS B 19 -4.954 12.375 -15.386 1.00 25.00 N ATOM 606 CA CYS B 19 -5.144 13.670 -14.749 1.00 25.00 C ATOM 607 C CYS B 19 -5.271 14.804 -15.751 1.00 25.00 C ATOM 608 O CYS B 19 -5.691 15.902 -15.389 1.00 25.00 O ATOM 609 CB CYS B 19 -3.990 13.943 -13.798 1.00 25.00 C ATOM 610 SG CYS B 19 -4.028 12.817 -12.374 1.00 25.00 S ATOM 0 H CYS B 19 -3.979 12.126 -15.555 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.084 13.627 -14.199 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.044 13.830 -14.328 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -4.039 14.975 -13.450 1.00 25.00 H new ATOM 615 N GLY B 20 -4.938 14.552 -17.009 1.00 25.00 N ATOM 616 CA GLY B 20 -5.054 15.589 -18.018 1.00 25.00 C ATOM 617 C GLY B 20 -4.357 16.882 -17.628 1.00 25.00 C ATOM 618 O GLY B 20 -3.256 16.898 -17.085 1.00 25.00 O ATOM 0 H GLY B 20 -4.592 13.655 -17.349 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -4.633 15.225 -18.955 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -6.109 15.793 -18.201 1.00 25.00 H new ATOM 622 N GLU B 21 -5.049 17.983 -17.880 1.00 25.00 N ATOM 623 CA GLU B 21 -4.538 19.326 -17.606 1.00 25.00 C ATOM 624 C GLU B 21 -4.486 19.686 -16.115 1.00 25.00 C ATOM 625 O GLU B 21 -3.936 20.717 -15.754 1.00 25.00 O ATOM 626 CB GLU B 21 -5.429 20.364 -18.312 1.00 25.00 C ATOM 627 CG GLU B 21 -5.605 20.146 -19.828 1.00 25.00 C ATOM 628 CD GLU B 21 -6.796 19.279 -20.164 1.00 25.00 C ATOM 629 OE1 GLU B 21 -7.358 18.551 -19.375 1.00 25.00 O ATOM 630 OE2 GLU B 21 -7.165 19.375 -21.391 1.00 25.00 O ATOM 0 H GLU B 21 -5.986 17.974 -18.282 1.00 25.00 H new ATOM 0 HA GLU B 21 -3.514 19.337 -17.979 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -6.413 20.356 -17.842 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -5.006 21.355 -18.149 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -5.716 21.113 -20.318 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -4.702 19.686 -20.231 1.00 25.00 H new ATOM 638 N ARG B 22 -5.089 18.870 -15.253 1.00 25.00 N ATOM 639 CA ARG B 22 -5.140 19.186 -13.815 1.00 25.00 C ATOM 640 C ARG B 22 -3.810 18.874 -13.138 1.00 25.00 C ATOM 641 O ARG B 22 -3.520 19.385 -12.057 1.00 25.00 O ATOM 642 CB ARG B 22 -6.265 18.418 -13.108 1.00 25.00 C ATOM 643 CG ARG B 22 -7.691 18.881 -13.487 1.00 25.00 C ATOM 644 CD ARG B 22 -8.271 18.130 -14.693 1.00 25.00 C ATOM 645 NE ARG B 22 -8.397 16.694 -14.407 1.00 25.00 N ATOM 646 CZ ARG B 22 -8.713 15.754 -15.291 1.00 25.00 C ATOM 647 NH1 ARG B 22 -8.974 16.027 -16.547 1.00 25.00 N ATOM 648 NH2 ARG B 22 -8.751 14.511 -14.901 1.00 25.00 N ATOM 0 H ARG B 22 -5.545 17.996 -15.513 1.00 25.00 H new ATOM 0 HA ARG B 22 -5.342 20.254 -13.732 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -6.167 17.358 -13.341 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -6.137 18.521 -12.030 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -8.350 18.743 -12.630 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -7.673 19.948 -13.707 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -9.248 18.541 -14.947 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -7.628 18.277 -15.561 1.00 25.00 H new ATOM 0 HE ARG B 22 -8.227 16.393 -13.447 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -8.938 16.991 -16.877 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -9.213 15.275 -17.193 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -8.540 14.274 -13.932 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -8.992 13.775 -15.565 1.00 25.00 H new ATOM 662 N GLY B 23 -3.007 18.044 -13.783 1.00 25.00 N ATOM 663 CA GLY B 23 -1.703 17.698 -13.249 1.00 25.00 C ATOM 664 C GLY B 23 -1.753 16.659 -12.146 1.00 25.00 C ATOM 665 O GLY B 23 -2.819 16.234 -11.699 1.00 25.00 O ATOM 0 H GLY B 23 -3.235 17.600 -14.673 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -1.076 17.326 -14.059 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -1.226 18.600 -12.865 1.00 25.00 H new ATOM 669 N PHE B 24 -0.578 16.229 -11.724 1.00 25.00 N ATOM 670 CA PHE B 24 -0.419 15.201 -10.702 1.00 25.00 C ATOM 671 C PHE B 24 0.988 15.379 -10.181 1.00 25.00 C ATOM 672 O PHE B 24 1.732 16.211 -10.701 1.00 25.00 O ATOM 673 CB PHE B 24 -0.591 13.806 -11.300 1.00 25.00 C ATOM 674 CG PHE B 24 0.405 13.485 -12.365 1.00 25.00 C ATOM 675 CD1 PHE B 24 0.174 13.873 -13.695 1.00 25.00 C ATOM 676 CD2 PHE B 24 1.589 12.799 -12.046 1.00 25.00 C ATOM 677 CE1 PHE B 24 1.118 13.590 -14.696 1.00 25.00 C ATOM 678 CE2 PHE B 24 2.535 12.500 -13.041 1.00 25.00 C ATOM 679 CZ PHE B 24 2.298 12.907 -14.375 1.00 25.00 C ATOM 0 H PHE B 24 0.307 16.586 -12.084 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.167 15.296 -9.915 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.510 13.066 -10.504 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.595 13.719 -11.715 1.00 25.00 H new ATOM 0 HD1 PHE B 24 -0.737 14.393 -13.950 1.00 25.00 H new ATOM 0 HD2 PHE B 24 1.774 12.498 -11.025 1.00 25.00 H new ATOM 0 HE1 PHE B 24 0.934 13.899 -15.714 1.00 25.00 H new ATOM 0 HE2 PHE B 24 3.437 11.963 -12.789 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.025 12.692 -15.144 1.00 25.00 H new ATOM 689 N PHE B 25 1.364 14.594 -9.187 1.00 25.00 N ATOM 690 CA PHE B 25 2.699 14.665 -8.619 1.00 25.00 C ATOM 691 C PHE B 25 3.235 13.251 -8.479 1.00 25.00 C ATOM 692 O PHE B 25 2.485 12.281 -8.552 1.00 25.00 O ATOM 693 CB PHE B 25 2.650 15.359 -7.252 1.00 25.00 C ATOM 694 CG PHE B 25 1.775 14.651 -6.249 1.00 25.00 C ATOM 695 CD1 PHE B 25 0.396 14.929 -6.179 1.00 25.00 C ATOM 696 CD2 PHE B 25 2.326 13.697 -5.368 1.00 25.00 C ATOM 697 CE1 PHE B 25 -0.432 14.256 -5.251 1.00 25.00 C ATOM 698 CE2 PHE B 25 1.505 13.017 -4.435 1.00 25.00 C ATOM 699 CZ PHE B 25 0.121 13.295 -4.382 1.00 25.00 C ATOM 0 H PHE B 25 0.759 13.896 -8.754 1.00 25.00 H new ATOM 0 HA PHE B 25 3.355 15.244 -9.269 1.00 25.00 H new ATOM 0 HB2 PHE B 25 3.662 15.430 -6.853 1.00 25.00 H new ATOM 0 HB3 PHE B 25 2.287 16.378 -7.384 1.00 25.00 H new ATOM 0 HD1 PHE B 25 -0.034 15.665 -6.842 1.00 25.00 H new ATOM 0 HD2 PHE B 25 3.384 13.483 -5.405 1.00 25.00 H new ATOM 0 HE1 PHE B 25 -1.488 14.479 -5.208 1.00 25.00 H new ATOM 0 HE2 PHE B 25 1.936 12.287 -3.766 1.00 25.00 H new ATOM 0 HZ PHE B 25 -0.510 12.773 -3.678 1.00 25.00 H new ATOM 709 N TYR B 26 4.531 13.136 -8.255 1.00 25.00 N ATOM 710 CA TYR B 26 5.155 11.847 -8.003 1.00 25.00 C ATOM 711 C TYR B 26 6.191 12.066 -6.922 1.00 25.00 C ATOM 712 O TYR B 26 6.979 12.997 -7.003 1.00 25.00 O ATOM 713 CB TYR B 26 5.826 11.301 -9.256 1.00 25.00 C ATOM 714 CG TYR B 26 6.494 9.979 -8.986 1.00 25.00 C ATOM 715 CD1 TYR B 26 5.761 8.780 -9.054 1.00 25.00 C ATOM 716 CD2 TYR B 26 7.854 9.917 -8.620 1.00 25.00 C ATOM 717 CE1 TYR B 26 6.374 7.538 -8.769 1.00 25.00 C ATOM 718 CE2 TYR B 26 8.473 8.678 -8.331 1.00 25.00 C ATOM 719 CZ TYR B 26 7.725 7.495 -8.413 1.00 25.00 C ATOM 720 OH TYR B 26 8.311 6.283 -8.141 1.00 25.00 O ATOM 0 H TYR B 26 5.177 13.925 -8.242 1.00 25.00 H new ATOM 0 HA TYR B 26 4.402 11.120 -7.698 1.00 25.00 H new ATOM 0 HB2 TYR B 26 5.084 11.182 -10.046 1.00 25.00 H new ATOM 0 HB3 TYR B 26 6.564 12.017 -9.617 1.00 25.00 H new ATOM 0 HD1 TYR B 26 4.717 8.809 -9.327 1.00 25.00 H new ATOM 0 HD2 TYR B 26 8.431 10.828 -8.559 1.00 25.00 H new ATOM 0 HE1 TYR B 26 5.800 6.625 -8.826 1.00 25.00 H new ATOM 0 HE2 TYR B 26 9.515 8.644 -8.049 1.00 25.00 H new ATOM 0 HH TYR B 26 9.254 6.420 -7.910 1.00 25.00 H new