USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 316 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 5 GLN : amide:sc= 0.573 K(o=1.8,f=1.1) USER MOD Set 1.2: A 15 GLN : amide:sc= 1.18 K(o=1.8,f=1.1) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.779! USER MOD Single : A 12 SER OG : rot 180:sc= 0.0211 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.891 K(o=-0.89,f=-5.5!) USER MOD Single : A 19 TYR OH : rot 165:sc= -0.277 USER MOD Single : B 3 ASN : amide:sc= -0.753 K(o=-0.75,f=0.64) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -7.09! C(o=-7.1!,f=-7.4!) USER MOD Single : B 9 SER OG : rot 180:sc= -0.0605 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot -30:sc= -2.5! USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.682 3.395 -0.870 1.00 0.00 N ATOM 11 CA ILE A 2 -4.303 3.946 -1.001 1.00 0.00 C ATOM 12 C ILE A 2 -4.075 4.475 -2.424 1.00 0.00 C ATOM 13 O ILE A 2 -3.225 4.006 -3.152 1.00 0.00 O ATOM 14 CB ILE A 2 -3.392 2.759 -0.670 1.00 0.00 C ATOM 15 CG1 ILE A 2 -1.998 3.258 -0.264 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.284 1.812 -1.858 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.397 4.128 -1.375 1.00 0.00 C ATOM 0 HA ILE A 2 -4.110 4.792 -0.342 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.831 2.213 0.165 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.065 3.832 0.660 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.344 2.409 -0.065 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.632 0.977 -1.600 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.274 1.434 -2.113 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.868 2.346 -2.712 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.409 4.474 -1.072 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.311 3.542 -2.290 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.043 4.987 -1.554 1.00 0.00 H new ATOM 29 N VAL A 3 -4.837 5.459 -2.819 1.00 0.00 N ATOM 30 CA VAL A 3 -4.678 6.033 -4.187 1.00 0.00 C ATOM 31 C VAL A 3 -4.005 7.408 -4.123 1.00 0.00 C ATOM 32 O VAL A 3 -3.680 7.995 -5.135 1.00 0.00 O ATOM 33 CB VAL A 3 -6.102 6.166 -4.721 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.903 7.098 -3.811 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.062 6.747 -6.137 1.00 0.00 C ATOM 0 H VAL A 3 -5.566 5.892 -2.251 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.052 5.407 -4.822 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.576 5.184 -4.743 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.920 7.193 -4.192 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.931 6.686 -2.802 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.430 8.080 -3.789 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.078 6.843 -6.520 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.589 7.729 -6.114 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.491 6.084 -6.786 1.00 0.00 H new ATOM 45 N GLU A 4 -3.812 7.939 -2.947 1.00 0.00 N ATOM 46 CA GLU A 4 -3.181 9.286 -2.840 1.00 0.00 C ATOM 47 C GLU A 4 -1.730 9.196 -2.345 1.00 0.00 C ATOM 48 O GLU A 4 -1.011 10.174 -2.351 1.00 0.00 O ATOM 49 CB GLU A 4 -4.046 10.040 -1.826 1.00 0.00 C ATOM 50 CG GLU A 4 -3.286 11.262 -1.309 1.00 0.00 C ATOM 51 CD GLU A 4 -4.258 12.422 -1.097 1.00 0.00 C ATOM 52 OE1 GLU A 4 -5.331 12.181 -0.569 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.913 13.533 -1.466 1.00 0.00 O ATOM 0 H GLU A 4 -4.062 7.502 -2.060 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.135 9.784 -3.808 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.981 10.351 -2.291 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.306 9.383 -0.996 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.784 11.020 -0.372 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.512 11.549 -2.021 1.00 0.00 H new ATOM 60 N GLN A 5 -1.289 8.053 -1.897 1.00 0.00 N ATOM 61 CA GLN A 5 0.114 7.976 -1.390 1.00 0.00 C ATOM 62 C GLN A 5 1.097 7.669 -2.531 1.00 0.00 C ATOM 63 O GLN A 5 2.166 8.243 -2.592 1.00 0.00 O ATOM 64 CB GLN A 5 0.113 6.876 -0.319 1.00 0.00 C ATOM 65 CG GLN A 5 0.946 7.345 0.872 1.00 0.00 C ATOM 66 CD GLN A 5 0.012 7.736 2.018 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.324 7.518 3.173 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.130 8.308 1.747 1.00 0.00 N ATOM 0 H GLN A 5 -1.824 7.185 -1.859 1.00 0.00 H new ATOM 0 HA GLN A 5 0.444 8.925 -0.968 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.907 6.658 -0.003 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.524 5.953 -0.727 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.622 6.552 1.193 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.565 8.195 0.586 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.392 8.491 0.778 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.760 8.572 2.504 1.00 0.00 H new ATOM 77 N CYS A 6 0.768 6.782 -3.439 1.00 0.00 N ATOM 78 CA CYS A 6 1.726 6.490 -4.548 1.00 0.00 C ATOM 79 C CYS A 6 1.378 7.298 -5.801 1.00 0.00 C ATOM 80 O CYS A 6 2.206 7.505 -6.637 1.00 0.00 O ATOM 81 CB CYS A 6 1.679 4.968 -4.808 1.00 0.00 C ATOM 82 SG CYS A 6 1.320 4.080 -3.282 1.00 0.00 S ATOM 0 H CYS A 6 -0.106 6.257 -3.461 1.00 0.00 H new ATOM 0 HA CYS A 6 2.738 6.785 -4.273 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.917 4.744 -5.554 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.633 4.633 -5.215 1.00 0.00 H new ATOM 87 N CYS A 7 0.199 7.801 -5.951 1.00 0.00 N ATOM 88 CA CYS A 7 -0.049 8.614 -7.179 1.00 0.00 C ATOM 89 C CYS A 7 0.376 10.048 -6.905 1.00 0.00 C ATOM 90 O CYS A 7 1.073 10.674 -7.678 1.00 0.00 O ATOM 91 CB CYS A 7 -1.547 8.580 -7.423 1.00 0.00 C ATOM 92 SG CYS A 7 -1.909 9.363 -9.021 1.00 0.00 S ATOM 0 H CYS A 7 -0.586 7.697 -5.308 1.00 0.00 H new ATOM 0 HA CYS A 7 0.503 8.230 -8.037 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.905 7.550 -7.419 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.070 9.102 -6.622 1.00 0.00 H new ATOM 97 N THR A 8 -0.067 10.567 -5.802 1.00 0.00 N ATOM 98 CA THR A 8 0.270 11.968 -5.437 1.00 0.00 C ATOM 99 C THR A 8 1.529 12.025 -4.563 1.00 0.00 C ATOM 100 O THR A 8 1.727 12.964 -3.820 1.00 0.00 O ATOM 101 CB THR A 8 -0.945 12.446 -4.642 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.082 12.501 -5.496 1.00 0.00 O ATOM 103 CG2 THR A 8 -0.668 13.834 -4.066 1.00 0.00 C ATOM 0 H THR A 8 -0.655 10.077 -5.128 1.00 0.00 H new ATOM 0 HA THR A 8 0.478 12.583 -6.313 1.00 0.00 H new ATOM 0 HB THR A 8 -1.139 11.750 -3.826 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.861 12.806 -4.985 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.536 14.173 -3.500 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.200 13.788 -3.408 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.470 14.533 -4.879 1.00 0.00 H new ATOM 111 N SER A 9 2.390 11.041 -4.638 1.00 0.00 N ATOM 112 CA SER A 9 3.625 11.083 -3.793 1.00 0.00 C ATOM 113 C SER A 9 4.381 9.753 -3.841 1.00 0.00 C ATOM 114 O SER A 9 4.083 8.877 -4.629 1.00 0.00 O ATOM 115 CB SER A 9 3.124 11.362 -2.374 1.00 0.00 C ATOM 116 OG SER A 9 4.080 10.894 -1.431 1.00 0.00 O ATOM 0 H SER A 9 2.295 10.222 -5.238 1.00 0.00 H new ATOM 0 HA SER A 9 4.324 11.842 -4.145 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.958 12.431 -2.239 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.166 10.868 -2.212 1.00 0.00 H new ATOM 0 HG SER A 9 3.759 11.075 -0.523 1.00 0.00 H new ATOM 122 N ILE A 10 5.375 9.616 -3.004 1.00 0.00 N ATOM 123 CA ILE A 10 6.189 8.368 -2.982 1.00 0.00 C ATOM 124 C ILE A 10 5.768 7.456 -1.825 1.00 0.00 C ATOM 125 O ILE A 10 5.989 7.763 -0.670 1.00 0.00 O ATOM 126 CB ILE A 10 7.631 8.840 -2.756 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.902 10.128 -3.545 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.602 7.751 -3.215 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.876 9.827 -5.041 1.00 0.00 C ATOM 0 H ILE A 10 5.660 10.324 -2.328 1.00 0.00 H new ATOM 0 HA ILE A 10 6.066 7.798 -3.903 1.00 0.00 H new ATOM 0 HB ILE A 10 7.773 9.039 -1.694 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.151 10.880 -3.302 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.870 10.542 -3.264 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.627 8.086 -3.055 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.424 6.840 -2.643 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.448 7.549 -4.275 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.069 10.743 -5.600 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.643 9.090 -5.277 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.898 9.433 -5.316 1.00 0.00 H new ATOM 141 N CYS A 11 5.197 6.320 -2.122 1.00 0.00 N ATOM 142 CA CYS A 11 4.806 5.377 -1.023 1.00 0.00 C ATOM 143 C CYS A 11 5.723 4.146 -1.100 1.00 0.00 C ATOM 144 O CYS A 11 6.335 3.900 -2.122 1.00 0.00 O ATOM 145 CB CYS A 11 3.325 5.035 -1.270 1.00 0.00 C ATOM 146 SG CYS A 11 3.167 3.770 -2.552 1.00 0.00 S ATOM 0 H CYS A 11 4.984 6.002 -3.067 1.00 0.00 H new ATOM 0 HA CYS A 11 4.917 5.795 -0.023 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.869 4.682 -0.345 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.784 5.933 -1.569 1.00 0.00 H new ATOM 151 N SER A 12 5.870 3.389 -0.040 1.00 0.00 N ATOM 152 CA SER A 12 6.804 2.221 -0.116 1.00 0.00 C ATOM 153 C SER A 12 6.103 0.876 -0.053 1.00 0.00 C ATOM 154 O SER A 12 4.895 0.773 0.035 1.00 0.00 O ATOM 155 CB SER A 12 7.743 2.354 1.073 1.00 0.00 C ATOM 156 OG SER A 12 7.191 3.255 2.023 1.00 0.00 O ATOM 0 H SER A 12 5.397 3.523 0.854 1.00 0.00 H new ATOM 0 HA SER A 12 7.319 2.241 -1.077 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.903 1.379 1.533 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.717 2.713 0.741 1.00 0.00 H new ATOM 0 HG SER A 12 7.798 3.336 2.788 1.00 0.00 H new ATOM 162 N LEU A 13 6.893 -0.160 -0.093 1.00 0.00 N ATOM 163 CA LEU A 13 6.329 -1.542 -0.043 1.00 0.00 C ATOM 164 C LEU A 13 5.887 -1.899 1.375 1.00 0.00 C ATOM 165 O LEU A 13 5.151 -2.842 1.586 1.00 0.00 O ATOM 166 CB LEU A 13 7.414 -2.511 -0.564 1.00 0.00 C ATOM 167 CG LEU A 13 8.819 -2.245 0.018 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.580 -1.266 -0.878 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.744 -1.690 1.443 1.00 0.00 C ATOM 0 H LEU A 13 7.910 -0.111 -0.158 1.00 0.00 H new ATOM 0 HA LEU A 13 5.440 -1.615 -0.670 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.120 -3.533 -0.325 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.461 -2.438 -1.651 1.00 0.00 H new ATOM 0 HG LEU A 13 9.348 -3.197 0.055 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.570 -1.084 -0.460 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.680 -1.690 -1.877 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.032 -0.325 -0.936 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.752 -1.515 1.819 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.190 -0.751 1.439 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.236 -2.408 2.087 1.00 0.00 H new ATOM 181 N TYR A 14 6.289 -1.133 2.344 1.00 0.00 N ATOM 182 CA TYR A 14 5.846 -1.417 3.731 1.00 0.00 C ATOM 183 C TYR A 14 4.600 -0.581 3.991 1.00 0.00 C ATOM 184 O TYR A 14 3.728 -0.947 4.755 1.00 0.00 O ATOM 185 CB TYR A 14 7.000 -0.999 4.640 1.00 0.00 C ATOM 186 CG TYR A 14 6.821 -1.639 5.998 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.858 -1.138 6.884 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.618 -2.730 6.375 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.693 -1.724 8.146 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.450 -3.318 7.637 1.00 0.00 C ATOM 191 CZ TYR A 14 6.489 -2.814 8.523 1.00 0.00 C ATOM 192 OH TYR A 14 6.327 -3.390 9.768 1.00 0.00 O ATOM 0 H TYR A 14 6.903 -0.325 2.237 1.00 0.00 H new ATOM 0 HA TYR A 14 5.602 -2.465 3.906 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.951 -1.304 4.204 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.027 0.086 4.737 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.242 -0.299 6.594 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.361 -3.117 5.693 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.952 -1.335 8.829 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.062 -4.160 7.926 1.00 0.00 H new ATOM 0 HH TYR A 14 6.956 -4.134 9.868 1.00 0.00 H new ATOM 202 N GLN A 15 4.495 0.531 3.311 1.00 0.00 N ATOM 203 CA GLN A 15 3.294 1.387 3.462 1.00 0.00 C ATOM 204 C GLN A 15 2.154 0.716 2.695 1.00 0.00 C ATOM 205 O GLN A 15 1.041 0.608 3.174 1.00 0.00 O ATOM 206 CB GLN A 15 3.694 2.734 2.846 1.00 0.00 C ATOM 207 CG GLN A 15 3.721 3.802 3.941 1.00 0.00 C ATOM 208 CD GLN A 15 3.101 5.096 3.411 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.630 5.708 2.504 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.996 5.541 3.941 1.00 0.00 N ATOM 0 H GLN A 15 5.195 0.880 2.656 1.00 0.00 H new ATOM 0 HA GLN A 15 2.961 1.528 4.490 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.674 2.655 2.375 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.987 3.015 2.066 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.171 3.455 4.815 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.747 3.983 4.261 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.552 5.027 4.702 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.575 6.403 3.594 1.00 0.00 H new ATOM 219 N LEU A 16 2.447 0.206 1.526 1.00 0.00 N ATOM 220 CA LEU A 16 1.410 -0.516 0.743 1.00 0.00 C ATOM 221 C LEU A 16 1.180 -1.879 1.398 1.00 0.00 C ATOM 222 O LEU A 16 0.185 -2.544 1.174 1.00 0.00 O ATOM 223 CB LEU A 16 2.019 -0.680 -0.649 1.00 0.00 C ATOM 224 CG LEU A 16 1.018 -0.229 -1.713 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.140 1.277 -1.928 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.324 -0.947 -3.025 1.00 0.00 C ATOM 0 H LEU A 16 3.364 0.261 1.082 1.00 0.00 H new ATOM 0 HA LEU A 16 0.453 0.003 0.698 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.934 -0.093 -0.726 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.294 -1.722 -0.814 1.00 0.00 H new ATOM 0 HG LEU A 16 0.007 -0.468 -1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.425 1.595 -2.687 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.931 1.796 -0.993 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.151 1.517 -2.258 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.613 -0.629 -3.788 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.336 -0.701 -3.347 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.242 -2.024 -2.878 1.00 0.00 H new ATOM 238 N GLU A 17 2.104 -2.289 2.223 1.00 0.00 N ATOM 239 CA GLU A 17 1.965 -3.591 2.921 1.00 0.00 C ATOM 240 C GLU A 17 0.660 -3.617 3.705 1.00 0.00 C ATOM 241 O GLU A 17 -0.020 -4.625 3.781 1.00 0.00 O ATOM 242 CB GLU A 17 3.149 -3.628 3.881 1.00 0.00 C ATOM 243 CG GLU A 17 3.593 -5.071 4.114 1.00 0.00 C ATOM 244 CD GLU A 17 2.369 -5.958 4.351 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.850 -5.935 5.455 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.972 -6.646 3.425 1.00 0.00 O ATOM 0 H GLU A 17 2.955 -1.771 2.443 1.00 0.00 H new ATOM 0 HA GLU A 17 1.952 -4.439 2.237 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.976 -3.047 3.473 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.872 -3.167 4.829 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.154 -5.432 3.252 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.262 -5.121 4.973 1.00 0.00 H new ATOM 253 N ASN A 18 0.305 -2.508 4.295 1.00 0.00 N ATOM 254 CA ASN A 18 -0.955 -2.452 5.094 1.00 0.00 C ATOM 255 C ASN A 18 -2.203 -2.541 4.200 1.00 0.00 C ATOM 256 O ASN A 18 -3.208 -1.916 4.475 1.00 0.00 O ATOM 257 CB ASN A 18 -0.908 -1.095 5.796 1.00 0.00 C ATOM 258 CG ASN A 18 0.278 -1.059 6.762 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.311 -1.644 6.497 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.175 -0.392 7.879 1.00 0.00 N ATOM 0 H ASN A 18 0.833 -1.636 4.259 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.022 -3.289 5.789 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.815 -0.296 5.060 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.838 -0.922 6.338 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.960 -0.361 8.529 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.691 0.099 8.102 1.00 0.00 H new ATOM 267 N TYR A 19 -2.166 -3.309 3.142 1.00 0.00 N ATOM 268 CA TYR A 19 -3.368 -3.416 2.270 1.00 0.00 C ATOM 269 C TYR A 19 -3.664 -4.887 1.938 1.00 0.00 C ATOM 270 O TYR A 19 -4.780 -5.239 1.614 1.00 0.00 O ATOM 271 CB TYR A 19 -3.026 -2.602 1.020 1.00 0.00 C ATOM 272 CG TYR A 19 -3.094 -1.133 1.380 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.341 -0.518 1.567 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.917 -0.393 1.563 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.408 0.832 1.930 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.986 0.954 1.934 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.229 1.566 2.121 1.00 0.00 C ATOM 278 OH TYR A 19 -3.295 2.894 2.488 1.00 0.00 O ATOM 0 H TYR A 19 -1.361 -3.862 2.848 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.269 -3.036 2.751 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.030 -2.859 0.659 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.725 -2.829 0.215 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.249 -1.086 1.431 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.956 -0.864 1.417 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.368 1.308 2.063 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.078 1.522 2.076 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.416 3.190 2.806 1.00 0.00 H new ATOM 288 N CYS A 20 -2.688 -5.757 2.041 1.00 0.00 N ATOM 289 CA CYS A 20 -2.952 -7.199 1.749 1.00 0.00 C ATOM 290 C CYS A 20 -3.189 -7.972 3.051 1.00 0.00 C ATOM 291 O CYS A 20 -4.272 -8.465 3.295 1.00 0.00 O ATOM 292 CB CYS A 20 -1.717 -7.746 1.012 1.00 0.00 C ATOM 293 SG CYS A 20 -0.182 -6.966 1.591 1.00 0.00 S ATOM 0 H CYS A 20 -1.730 -5.533 2.312 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.846 -7.313 1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.654 -8.824 1.159 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.829 -7.577 -0.059 1.00 0.00 H new ATOM 352 N ASN B 3 10.815 3.560 -4.812 1.00 0.00 N ATOM 353 CA ASN B 3 10.511 4.822 -4.079 1.00 0.00 C ATOM 354 C ASN B 3 9.982 5.870 -5.060 1.00 0.00 C ATOM 355 O ASN B 3 10.647 6.839 -5.369 1.00 0.00 O ATOM 356 CB ASN B 3 11.849 5.267 -3.486 1.00 0.00 C ATOM 357 CG ASN B 3 12.950 5.120 -4.539 1.00 0.00 C ATOM 358 OD1 ASN B 3 12.957 5.825 -5.529 1.00 0.00 O ATOM 359 ND2 ASN B 3 13.884 4.224 -4.369 1.00 0.00 N ATOM 0 HA ASN B 3 9.753 4.688 -3.308 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.785 6.303 -3.154 1.00 0.00 H new ATOM 0 HB3 ASN B 3 12.088 4.666 -2.609 1.00 0.00 H new ATOM 0 HD21 ASN B 3 14.620 4.116 -5.067 1.00 0.00 H new ATOM 0 HD22 ASN B 3 13.878 3.632 -3.538 1.00 0.00 H new ATOM 366 N GLN B 4 8.797 5.674 -5.568 1.00 0.00 N ATOM 367 CA GLN B 4 8.235 6.644 -6.544 1.00 0.00 C ATOM 368 C GLN B 4 6.706 6.698 -6.416 1.00 0.00 C ATOM 369 O GLN B 4 6.135 6.190 -5.461 1.00 0.00 O ATOM 370 CB GLN B 4 8.661 6.079 -7.904 1.00 0.00 C ATOM 371 CG GLN B 4 8.570 7.171 -8.970 1.00 0.00 C ATOM 372 CD GLN B 4 9.829 7.142 -9.839 1.00 0.00 C ATOM 373 OE1 GLN B 4 10.886 7.561 -9.409 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.763 6.662 -11.050 1.00 0.00 N ATOM 0 H GLN B 4 8.194 4.882 -5.348 1.00 0.00 H new ATOM 0 HA GLN B 4 8.587 7.664 -6.392 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.681 5.698 -7.847 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.022 5.239 -8.175 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.685 7.018 -9.588 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.464 8.147 -8.497 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.876 6.310 -11.412 1.00 0.00 H new ATOM 0 HE22 GLN B 4 10.598 6.638 -11.635 1.00 0.00 H new ATOM 383 N HIS B 5 6.034 7.308 -7.363 1.00 0.00 N ATOM 384 CA HIS B 5 4.549 7.376 -7.287 1.00 0.00 C ATOM 385 C HIS B 5 3.941 6.237 -8.124 1.00 0.00 C ATOM 386 O HIS B 5 4.337 6.002 -9.248 1.00 0.00 O ATOM 387 CB HIS B 5 4.122 8.746 -7.854 1.00 0.00 C ATOM 388 CG HIS B 5 5.220 9.766 -7.689 1.00 0.00 C ATOM 389 ND1 HIS B 5 5.195 10.709 -6.674 1.00 0.00 N ATOM 390 CD2 HIS B 5 6.364 10.017 -8.406 1.00 0.00 C ATOM 391 CE1 HIS B 5 6.290 11.477 -6.805 1.00 0.00 C ATOM 392 NE2 HIS B 5 7.038 11.099 -7.846 1.00 0.00 N ATOM 0 H HIS B 5 6.450 7.758 -8.178 1.00 0.00 H new ATOM 0 HA HIS B 5 4.201 7.267 -6.260 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.871 8.644 -8.910 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.222 9.090 -7.344 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.691 9.460 -9.272 1.00 0.00 H new ATOM 0 HE1 HIS B 5 6.536 12.299 -6.149 1.00 0.00 H new ATOM 0 HE2 HIS B 5 7.914 11.514 -8.162 1.00 0.00 H new ATOM 400 N LEU B 6 3.008 5.507 -7.569 1.00 0.00 N ATOM 401 CA LEU B 6 2.406 4.359 -8.314 1.00 0.00 C ATOM 402 C LEU B 6 0.911 4.520 -8.621 1.00 0.00 C ATOM 403 O LEU B 6 0.198 3.540 -8.635 1.00 0.00 O ATOM 404 CB LEU B 6 2.562 3.168 -7.371 1.00 0.00 C ATOM 405 CG LEU B 6 4.031 2.862 -7.129 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.212 2.357 -5.696 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.463 1.776 -8.097 1.00 0.00 C ATOM 0 H LEU B 6 2.636 5.656 -6.631 1.00 0.00 H new ATOM 0 HA LEU B 6 2.901 4.261 -9.280 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.069 3.382 -6.423 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.069 2.294 -7.797 1.00 0.00 H new ATOM 0 HG LEU B 6 4.630 3.760 -7.277 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.265 2.136 -5.518 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.878 3.123 -4.996 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.622 1.452 -5.552 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.516 1.544 -7.937 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.864 0.881 -7.930 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.319 2.123 -9.120 1.00 0.00 H new ATOM 419 N CYS B 7 0.430 5.705 -8.874 1.00 0.00 N ATOM 420 CA CYS B 7 -1.033 5.889 -9.177 1.00 0.00 C ATOM 421 C CYS B 7 -1.758 4.566 -9.471 1.00 0.00 C ATOM 422 O CYS B 7 -1.379 3.809 -10.342 1.00 0.00 O ATOM 423 CB CYS B 7 -1.093 6.827 -10.375 1.00 0.00 C ATOM 424 SG CYS B 7 -2.553 7.868 -10.212 1.00 0.00 S ATOM 0 H CYS B 7 0.983 6.562 -8.886 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.548 6.299 -8.309 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.193 7.441 -10.421 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.137 6.255 -11.302 1.00 0.00 H new ATOM 429 N GLY B 8 -2.792 4.309 -8.708 1.00 0.00 N ATOM 430 CA GLY B 8 -3.619 3.060 -8.824 1.00 0.00 C ATOM 431 C GLY B 8 -3.091 2.060 -9.868 1.00 0.00 C ATOM 432 O GLY B 8 -2.634 0.994 -9.510 1.00 0.00 O ATOM 0 H GLY B 8 -3.112 4.942 -7.975 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.657 2.569 -7.851 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.641 3.335 -9.083 1.00 0.00 H new ATOM 436 N SER B 9 -3.156 2.349 -11.147 1.00 0.00 N ATOM 437 CA SER B 9 -2.662 1.346 -12.126 1.00 0.00 C ATOM 438 C SER B 9 -1.269 0.875 -11.729 1.00 0.00 C ATOM 439 O SER B 9 -0.941 -0.303 -11.801 1.00 0.00 O ATOM 440 CB SER B 9 -2.624 2.074 -13.470 1.00 0.00 C ATOM 441 OG SER B 9 -1.788 3.219 -13.358 1.00 0.00 O ATOM 0 H SER B 9 -3.521 3.216 -11.542 1.00 0.00 H new ATOM 0 HA SER B 9 -3.299 0.463 -12.168 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.248 1.409 -14.247 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.630 2.371 -13.765 1.00 0.00 H new ATOM 0 HG SER B 9 -1.759 3.688 -14.218 1.00 0.00 H new ATOM 447 N HIS B 10 -0.458 1.773 -11.267 1.00 0.00 N ATOM 448 CA HIS B 10 0.898 1.371 -10.843 1.00 0.00 C ATOM 449 C HIS B 10 0.769 0.675 -9.503 1.00 0.00 C ATOM 450 O HIS B 10 1.411 -0.319 -9.229 1.00 0.00 O ATOM 451 CB HIS B 10 1.689 2.668 -10.736 1.00 0.00 C ATOM 452 CG HIS B 10 2.554 2.837 -11.955 1.00 0.00 C ATOM 453 ND1 HIS B 10 2.200 3.670 -13.005 1.00 0.00 N ATOM 454 CD2 HIS B 10 3.764 2.289 -12.303 1.00 0.00 C ATOM 455 CE1 HIS B 10 3.178 3.600 -13.925 1.00 0.00 C ATOM 456 NE2 HIS B 10 4.156 2.772 -13.548 1.00 0.00 N ATOM 0 H HIS B 10 -0.675 2.764 -11.165 1.00 0.00 H new ATOM 0 HA HIS B 10 1.396 0.687 -11.530 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.008 3.514 -10.642 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.307 2.655 -9.838 1.00 0.00 H new ATOM 0 HD2 HIS B 10 4.326 1.590 -11.702 1.00 0.00 H new ATOM 0 HE1 HIS B 10 3.173 4.147 -14.856 1.00 0.00 H new ATOM 0 HE2 HIS B 10 5.007 2.543 -14.062 1.00 0.00 H new ATOM 464 N LEU B 11 -0.086 1.193 -8.671 1.00 0.00 N ATOM 465 CA LEU B 11 -0.302 0.571 -7.344 1.00 0.00 C ATOM 466 C LEU B 11 -0.885 -0.815 -7.497 1.00 0.00 C ATOM 467 O LEU B 11 -0.401 -1.762 -6.911 1.00 0.00 O ATOM 468 CB LEU B 11 -1.314 1.443 -6.632 1.00 0.00 C ATOM 469 CG LEU B 11 -0.567 2.490 -5.822 1.00 0.00 C ATOM 470 CD1 LEU B 11 -1.562 3.362 -5.060 1.00 0.00 C ATOM 471 CD2 LEU B 11 0.334 1.763 -4.830 1.00 0.00 C ATOM 0 H LEU B 11 -0.646 2.025 -8.856 1.00 0.00 H new ATOM 0 HA LEU B 11 0.638 0.489 -6.799 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.974 1.923 -7.354 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.943 0.837 -5.979 1.00 0.00 H new ATOM 0 HG LEU B 11 0.024 3.126 -6.482 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.021 4.111 -4.481 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.226 3.860 -5.767 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.151 2.739 -4.387 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.883 2.493 -4.235 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.275 1.142 -4.173 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.039 1.133 -5.373 1.00 0.00 H new ATOM 483 N VAL B 12 -1.935 -0.963 -8.262 1.00 0.00 N ATOM 484 CA VAL B 12 -2.503 -2.307 -8.384 1.00 0.00 C ATOM 485 C VAL B 12 -1.372 -3.271 -8.744 1.00 0.00 C ATOM 486 O VAL B 12 -1.404 -4.433 -8.400 1.00 0.00 O ATOM 487 CB VAL B 12 -3.574 -2.207 -9.474 1.00 0.00 C ATOM 488 CG1 VAL B 12 -3.595 -3.474 -10.326 1.00 0.00 C ATOM 489 CG2 VAL B 12 -4.945 -2.020 -8.819 1.00 0.00 C ATOM 0 H VAL B 12 -2.403 -0.225 -8.788 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.958 -2.682 -7.467 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.343 -1.356 -10.115 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.363 -3.383 -11.095 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.622 -3.611 -10.799 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.815 -4.334 -9.694 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.711 -1.948 -9.592 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.159 -2.872 -8.174 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.943 -1.106 -8.225 1.00 0.00 H new ATOM 499 N GLU B 13 -0.356 -2.785 -9.417 1.00 0.00 N ATOM 500 CA GLU B 13 0.780 -3.684 -9.765 1.00 0.00 C ATOM 501 C GLU B 13 1.868 -3.632 -8.681 1.00 0.00 C ATOM 502 O GLU B 13 2.738 -4.481 -8.628 1.00 0.00 O ATOM 503 CB GLU B 13 1.324 -3.163 -11.094 1.00 0.00 C ATOM 504 CG GLU B 13 2.638 -3.876 -11.422 1.00 0.00 C ATOM 505 CD GLU B 13 3.171 -3.374 -12.765 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.400 -3.337 -13.710 1.00 0.00 O ATOM 507 OE2 GLU B 13 4.341 -3.034 -12.825 1.00 0.00 O ATOM 0 H GLU B 13 -0.268 -1.820 -9.734 1.00 0.00 H new ATOM 0 HA GLU B 13 0.460 -4.723 -9.838 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.597 -3.333 -11.888 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.486 -2.087 -11.036 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.370 -3.691 -10.636 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.479 -4.954 -11.462 1.00 0.00 H new ATOM 514 N ALA B 14 1.812 -2.670 -7.792 1.00 0.00 N ATOM 515 CA ALA B 14 2.836 -2.605 -6.713 1.00 0.00 C ATOM 516 C ALA B 14 2.225 -3.173 -5.448 1.00 0.00 C ATOM 517 O ALA B 14 2.908 -3.533 -4.515 1.00 0.00 O ATOM 518 CB ALA B 14 3.162 -1.119 -6.526 1.00 0.00 C ATOM 0 H ALA B 14 1.106 -1.934 -7.770 1.00 0.00 H new ATOM 0 HA ALA B 14 3.737 -3.170 -6.951 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.912 -1.007 -5.743 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.549 -0.711 -7.460 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.258 -0.581 -6.242 1.00 0.00 H new ATOM 524 N LEU B 15 0.932 -3.257 -5.425 1.00 0.00 N ATOM 525 CA LEU B 15 0.243 -3.802 -4.244 1.00 0.00 C ATOM 526 C LEU B 15 0.042 -5.298 -4.459 1.00 0.00 C ATOM 527 O LEU B 15 -0.021 -6.072 -3.523 1.00 0.00 O ATOM 528 CB LEU B 15 -1.047 -2.994 -4.231 1.00 0.00 C ATOM 529 CG LEU B 15 -2.233 -3.816 -3.723 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.839 -4.612 -2.481 1.00 0.00 C ATOM 531 CD2 LEU B 15 -3.381 -2.871 -3.360 1.00 0.00 C ATOM 0 H LEU B 15 0.319 -2.966 -6.186 1.00 0.00 H new ATOM 0 HA LEU B 15 0.764 -3.720 -3.290 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.918 -2.115 -3.599 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.260 -2.634 -5.238 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.542 -4.507 -4.507 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.695 -5.191 -2.133 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.020 -5.288 -2.727 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.521 -3.927 -1.695 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.229 -3.452 -2.997 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.053 -2.182 -2.581 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -3.679 -2.305 -4.243 1.00 0.00 H new ATOM 543 N TYR B 16 0.018 -5.723 -5.694 1.00 0.00 N ATOM 544 CA TYR B 16 -0.096 -7.177 -5.964 1.00 0.00 C ATOM 545 C TYR B 16 1.303 -7.773 -5.867 1.00 0.00 C ATOM 546 O TYR B 16 1.500 -8.868 -5.378 1.00 0.00 O ATOM 547 CB TYR B 16 -0.625 -7.297 -7.409 1.00 0.00 C ATOM 548 CG TYR B 16 0.354 -8.083 -8.278 1.00 0.00 C ATOM 549 CD1 TYR B 16 0.602 -9.439 -8.006 1.00 0.00 C ATOM 550 CD2 TYR B 16 1.020 -7.456 -9.342 1.00 0.00 C ATOM 551 CE1 TYR B 16 1.504 -10.161 -8.798 1.00 0.00 C ATOM 552 CE2 TYR B 16 1.922 -8.180 -10.132 1.00 0.00 C ATOM 553 CZ TYR B 16 2.163 -9.532 -9.861 1.00 0.00 C ATOM 554 OH TYR B 16 3.053 -10.244 -10.640 1.00 0.00 O ATOM 0 H TYR B 16 0.072 -5.127 -6.520 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.755 -7.694 -5.266 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.596 -7.793 -7.406 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -0.776 -6.303 -7.830 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.096 -9.925 -7.185 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.837 -6.413 -9.552 1.00 0.00 H new ATOM 0 HE1 TYR B 16 1.691 -11.204 -8.588 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.432 -7.695 -10.951 1.00 0.00 H new ATOM 0 HH TYR B 16 3.421 -9.658 -11.334 1.00 0.00 H new ATOM 564 N LEU B 17 2.272 -7.064 -6.388 1.00 0.00 N ATOM 565 CA LEU B 17 3.649 -7.605 -6.384 1.00 0.00 C ATOM 566 C LEU B 17 4.168 -7.601 -4.969 1.00 0.00 C ATOM 567 O LEU B 17 4.982 -8.417 -4.586 1.00 0.00 O ATOM 568 CB LEU B 17 4.507 -6.610 -7.162 1.00 0.00 C ATOM 569 CG LEU B 17 5.342 -7.309 -8.254 1.00 0.00 C ATOM 570 CD1 LEU B 17 5.676 -8.748 -7.850 1.00 0.00 C ATOM 571 CD2 LEU B 17 4.549 -7.327 -9.564 1.00 0.00 C ATOM 0 H LEU B 17 2.163 -6.142 -6.811 1.00 0.00 H new ATOM 0 HA LEU B 17 3.673 -8.610 -6.804 1.00 0.00 H new ATOM 0 HB2 LEU B 17 3.866 -5.857 -7.620 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.172 -6.087 -6.474 1.00 0.00 H new ATOM 0 HG LEU B 17 6.273 -6.758 -8.383 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.265 -9.219 -8.637 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.248 -8.742 -6.922 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.753 -9.308 -7.703 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.137 -7.820 -10.338 1.00 0.00 H new ATOM 0 HD22 LEU B 17 3.615 -7.869 -9.416 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.330 -6.304 -9.871 1.00 0.00 H new ATOM 583 N VAL B 18 3.752 -6.635 -4.197 1.00 0.00 N ATOM 584 CA VAL B 18 4.292 -6.557 -2.840 1.00 0.00 C ATOM 585 C VAL B 18 3.613 -7.586 -1.936 1.00 0.00 C ATOM 586 O VAL B 18 4.163 -8.029 -0.947 1.00 0.00 O ATOM 587 CB VAL B 18 4.023 -5.125 -2.361 1.00 0.00 C ATOM 588 CG1 VAL B 18 2.583 -4.997 -1.861 1.00 0.00 C ATOM 589 CG2 VAL B 18 4.984 -4.778 -1.222 1.00 0.00 C ATOM 0 H VAL B 18 3.075 -5.916 -4.453 1.00 0.00 H new ATOM 0 HA VAL B 18 5.359 -6.781 -2.814 1.00 0.00 H new ATOM 0 HB VAL B 18 4.175 -4.440 -3.195 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.404 -3.976 -1.524 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.894 -5.237 -2.671 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.423 -5.686 -1.032 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.793 -3.760 -0.882 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.833 -5.472 -0.395 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.012 -4.855 -1.577 1.00 0.00 H new ATOM 599 N CYS B 19 2.414 -7.967 -2.279 1.00 0.00 N ATOM 600 CA CYS B 19 1.673 -8.966 -1.455 1.00 0.00 C ATOM 601 C CYS B 19 1.369 -10.208 -2.307 1.00 0.00 C ATOM 602 O CYS B 19 2.076 -11.193 -2.237 1.00 0.00 O ATOM 603 CB CYS B 19 0.399 -8.234 -1.014 1.00 0.00 C ATOM 604 SG CYS B 19 0.864 -6.744 -0.113 1.00 0.00 S ATOM 0 H CYS B 19 1.912 -7.628 -3.099 1.00 0.00 H new ATOM 0 HA CYS B 19 2.234 -9.323 -0.591 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.207 -7.976 -1.882 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.209 -8.882 -0.383 1.00 0.00 H new ATOM 609 N GLY B 20 0.348 -10.176 -3.125 1.00 0.00 N ATOM 610 CA GLY B 20 0.058 -11.361 -3.971 1.00 0.00 C ATOM 611 C GLY B 20 -0.213 -12.577 -3.084 1.00 0.00 C ATOM 612 O GLY B 20 0.302 -12.689 -1.990 1.00 0.00 O ATOM 0 H GLY B 20 -0.288 -9.387 -3.240 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -0.805 -11.163 -4.606 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.901 -11.562 -4.632 1.00 0.00 H new ATOM 616 N GLU B 21 -1.028 -13.482 -3.553 1.00 0.00 N ATOM 617 CA GLU B 21 -1.352 -14.700 -2.751 1.00 0.00 C ATOM 618 C GLU B 21 -2.001 -14.313 -1.417 1.00 0.00 C ATOM 619 O GLU B 21 -2.178 -15.139 -0.544 1.00 0.00 O ATOM 620 CB GLU B 21 -0.010 -15.396 -2.513 1.00 0.00 C ATOM 621 CG GLU B 21 0.254 -16.400 -3.637 1.00 0.00 C ATOM 622 CD GLU B 21 -0.549 -17.677 -3.388 1.00 0.00 C ATOM 623 OE1 GLU B 21 -1.279 -17.715 -2.410 1.00 0.00 O ATOM 624 OE2 GLU B 21 -0.420 -18.597 -4.179 1.00 0.00 O ATOM 0 H GLU B 21 -1.487 -13.431 -4.463 1.00 0.00 H new ATOM 0 HA GLU B 21 -2.060 -15.348 -3.267 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.792 -14.659 -2.475 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.020 -15.907 -1.550 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -0.024 -15.966 -4.598 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.318 -16.632 -3.688 1.00 0.00 H new ATOM 631 N ARG B 22 -2.358 -13.069 -1.250 1.00 0.00 N ATOM 632 CA ARG B 22 -2.995 -12.644 0.031 1.00 0.00 C ATOM 633 C ARG B 22 -4.107 -11.621 -0.232 1.00 0.00 C ATOM 634 O ARG B 22 -4.724 -11.115 0.685 1.00 0.00 O ATOM 635 CB ARG B 22 -1.866 -12.013 0.846 1.00 0.00 C ATOM 636 CG ARG B 22 -1.003 -13.116 1.466 1.00 0.00 C ATOM 637 CD ARG B 22 -1.815 -13.868 2.522 1.00 0.00 C ATOM 638 NE ARG B 22 -0.830 -14.753 3.207 1.00 0.00 N ATOM 639 CZ ARG B 22 -1.246 -15.784 3.892 1.00 0.00 C ATOM 640 NH1 ARG B 22 -1.971 -15.607 4.963 1.00 0.00 N ATOM 641 NH2 ARG B 22 -0.940 -16.992 3.504 1.00 0.00 N ATOM 0 H ARG B 22 -2.237 -12.330 -1.942 1.00 0.00 H new ATOM 0 HA ARG B 22 -3.458 -13.481 0.554 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.255 -11.375 0.207 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.280 -11.378 1.629 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.665 -13.806 0.693 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -0.111 -12.683 1.919 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -2.282 -13.179 3.225 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.616 -14.449 2.065 1.00 0.00 H new ATOM 0 HE ARG B 22 0.168 -14.553 3.141 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -2.213 -14.663 5.265 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -2.296 -16.413 5.498 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.376 -17.131 2.666 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -1.265 -17.797 4.039 1.00 0.00 H new ATOM 655 N GLY B 23 -4.373 -11.314 -1.476 1.00 0.00 N ATOM 656 CA GLY B 23 -5.446 -10.327 -1.789 1.00 0.00 C ATOM 657 C GLY B 23 -5.257 -9.073 -0.935 1.00 0.00 C ATOM 658 O GLY B 23 -4.340 -8.981 -0.142 1.00 0.00 O ATOM 0 H GLY B 23 -3.893 -11.705 -2.287 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -5.416 -10.066 -2.847 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -6.425 -10.766 -1.596 1.00 0.00 H new ATOM 662 N PHE B 24 -6.120 -8.106 -1.088 1.00 0.00 N ATOM 663 CA PHE B 24 -5.993 -6.860 -0.281 1.00 0.00 C ATOM 664 C PHE B 24 -7.266 -6.023 -0.399 1.00 0.00 C ATOM 665 O PHE B 24 -8.307 -6.508 -0.794 1.00 0.00 O ATOM 666 CB PHE B 24 -4.799 -6.106 -0.875 1.00 0.00 C ATOM 667 CG PHE B 24 -4.934 -6.011 -2.376 1.00 0.00 C ATOM 668 CD1 PHE B 24 -5.951 -5.232 -2.944 1.00 0.00 C ATOM 669 CD2 PHE B 24 -4.031 -6.693 -3.202 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.066 -5.138 -4.339 1.00 0.00 C ATOM 671 CE2 PHE B 24 -4.145 -6.598 -4.595 1.00 0.00 C ATOM 672 CZ PHE B 24 -5.164 -5.821 -5.163 1.00 0.00 C ATOM 0 H PHE B 24 -6.907 -8.125 -1.737 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.847 -7.074 0.778 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.741 -5.106 -0.444 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.872 -6.619 -0.618 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.646 -4.704 -2.308 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.246 -7.292 -2.764 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.850 -4.539 -4.777 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.448 -7.123 -5.231 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.253 -5.749 -6.237 1.00 0.00 H new ATOM 682 N PHE B 25 -7.188 -4.769 -0.056 1.00 0.00 N ATOM 683 CA PHE B 25 -8.391 -3.896 -0.146 1.00 0.00 C ATOM 684 C PHE B 25 -7.999 -2.511 -0.668 1.00 0.00 C ATOM 685 O PHE B 25 -7.678 -1.619 0.091 1.00 0.00 O ATOM 686 CB PHE B 25 -8.925 -3.802 1.284 1.00 0.00 C ATOM 687 CG PHE B 25 -10.325 -3.236 1.259 1.00 0.00 C ATOM 688 CD1 PHE B 25 -11.364 -3.962 0.663 1.00 0.00 C ATOM 689 CD2 PHE B 25 -10.585 -1.981 1.828 1.00 0.00 C ATOM 690 CE1 PHE B 25 -12.662 -3.434 0.634 1.00 0.00 C ATOM 691 CE2 PHE B 25 -11.882 -1.455 1.802 1.00 0.00 C ATOM 692 CZ PHE B 25 -12.921 -2.181 1.204 1.00 0.00 C ATOM 0 H PHE B 25 -6.343 -4.310 0.283 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.139 -4.294 -0.831 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.927 -4.788 1.749 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.275 -3.167 1.886 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.165 -4.929 0.226 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.784 -1.420 2.287 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -13.462 -3.993 0.172 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -12.082 -0.490 2.243 1.00 0.00 H new ATOM 0 HZ PHE B 25 -13.921 -1.774 1.183 1.00 0.00 H new ATOM 702 N TYR B 26 -8.023 -2.325 -1.960 1.00 0.00 N ATOM 703 CA TYR B 26 -7.651 -0.998 -2.528 1.00 0.00 C ATOM 704 C TYR B 26 -8.505 -0.691 -3.766 1.00 0.00 C ATOM 705 O TYR B 26 -8.663 -1.517 -4.643 1.00 0.00 O ATOM 706 CB TYR B 26 -6.173 -1.125 -2.911 1.00 0.00 C ATOM 707 CG TYR B 26 -5.795 0.029 -3.805 1.00 0.00 C ATOM 708 CD1 TYR B 26 -6.218 1.323 -3.481 1.00 0.00 C ATOM 709 CD2 TYR B 26 -5.036 -0.191 -4.962 1.00 0.00 C ATOM 710 CE1 TYR B 26 -5.883 2.400 -4.311 1.00 0.00 C ATOM 711 CE2 TYR B 26 -4.702 0.886 -5.796 1.00 0.00 C ATOM 712 CZ TYR B 26 -5.126 2.182 -5.469 1.00 0.00 C ATOM 713 OH TYR B 26 -4.805 3.243 -6.291 1.00 0.00 O ATOM 0 H TYR B 26 -8.284 -3.034 -2.646 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.818 -0.187 -1.819 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.551 -1.127 -2.016 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.997 -2.071 -3.423 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.804 1.491 -2.589 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.708 -1.189 -5.211 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.208 3.398 -4.058 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -4.119 0.717 -6.689 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.509 3.922 -6.238 1.00 0.00 H new