USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 331 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=-0.000789 X(o=-0.00079,f=0) USER MOD Set 1.2: A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 178:sc= -0.327 (180deg=-0.357) 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 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0638 K(o=-0.064,f=-2.4!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 21 ASN : amide:sc= 0.0409 K(o=0.041,f=-2!) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.416 K(o=-0.42,f=-4.1!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.342 K(o=0.34,f=-1.3) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=-0.071) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.072 -1.088 -1.148 1.00 25.00 N ATOM 2 CA GLY A 1 3.064 0.011 -1.056 1.00 25.00 C ATOM 3 C GLY A 1 2.083 -0.021 -2.147 1.00 25.00 C ATOM 4 O GLY A 1 1.172 0.723 -2.319 1.00 25.00 O ATOM 0 H1 GLY A 1 4.758 -0.996 -0.372 1.00 25.00 H new ATOM 0 H2 GLY A 1 3.591 -2.007 -1.077 1.00 25.00 H new ATOM 0 H3 GLY A 1 4.570 -1.027 -2.059 1.00 25.00 H new ATOM 0 HA2 GLY A 1 2.541 -0.061 -0.102 1.00 25.00 H new ATOM 0 HA3 GLY A 1 3.579 0.971 -1.065 1.00 25.00 H new ATOM 9 N ILE A 2 2.339 -1.029 -2.984 1.00 25.00 N ATOM 10 CA ILE A 2 1.609 -1.211 -4.248 1.00 25.00 C ATOM 11 C ILE A 2 0.109 -1.241 -4.032 1.00 25.00 C ATOM 12 O ILE A 2 -0.618 -0.480 -4.679 1.00 25.00 O ATOM 13 CB ILE A 2 2.050 -2.533 -4.998 1.00 25.00 C ATOM 14 CG1 ILE A 2 3.568 -2.667 -4.986 1.00 25.00 C ATOM 15 CG2 ILE A 2 1.503 -2.458 -6.465 1.00 25.00 C ATOM 16 CD1 ILE A 2 4.028 -3.945 -5.616 1.00 25.00 C ATOM 0 H ILE A 2 3.051 -1.738 -2.810 1.00 25.00 H new ATOM 0 HA ILE A 2 1.861 -0.351 -4.869 1.00 25.00 H new ATOM 0 HB ILE A 2 1.643 -3.411 -4.497 1.00 25.00 H new ATOM 0 HG12 ILE A 2 4.010 -1.823 -5.516 1.00 25.00 H new ATOM 0 HG13 ILE A 2 3.927 -2.621 -3.958 1.00 25.00 H new ATOM 0 HG21 ILE A 2 1.792 -3.358 -7.008 1.00 25.00 H new ATOM 0 HG22 ILE A 2 0.416 -2.380 -6.444 1.00 25.00 H new ATOM 0 HG23 ILE A 2 1.920 -1.584 -6.965 1.00 25.00 H new ATOM 0 HD11 ILE A 2 5.116 -3.995 -5.584 1.00 25.00 H new ATOM 0 HD12 ILE A 2 3.609 -4.791 -5.071 1.00 25.00 H new ATOM 0 HD13 ILE A 2 3.694 -3.981 -6.653 1.00 25.00 H new ATOM 28 N VAL A 3 -0.387 -2.072 -3.127 1.00 25.00 N ATOM 29 CA VAL A 3 -1.851 -2.177 -2.926 1.00 25.00 C ATOM 30 C VAL A 3 -2.439 -0.840 -2.393 1.00 25.00 C ATOM 31 O VAL A 3 -3.558 -0.471 -2.748 1.00 25.00 O ATOM 32 CB VAL A 3 -2.198 -3.361 -1.937 1.00 25.00 C ATOM 33 CG1 VAL A 3 -1.597 -3.113 -0.508 1.00 25.00 C ATOM 34 CG2 VAL A 3 -3.671 -3.585 -1.919 1.00 25.00 C ATOM 0 H VAL A 3 0.175 -2.676 -2.527 1.00 25.00 H new ATOM 0 HA VAL A 3 -2.305 -2.389 -3.894 1.00 25.00 H new ATOM 0 HB VAL A 3 -1.730 -4.277 -2.297 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -1.855 -3.947 0.145 1.00 25.00 H new ATOM 0 HG12 VAL A 3 -0.512 -3.030 -0.579 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -2.005 -2.190 -0.097 1.00 25.00 H new ATOM 0 HG21 VAL A 3 -3.907 -4.402 -1.236 1.00 25.00 H new ATOM 0 HG22 VAL A 3 -4.173 -2.677 -1.585 1.00 25.00 H new ATOM 0 HG23 VAL A 3 -4.012 -3.841 -2.922 1.00 25.00 H new ATOM 44 N GLU A 4 -1.677 -0.146 -1.562 1.00 25.00 N ATOM 45 CA GLU A 4 -2.053 1.114 -0.999 1.00 25.00 C ATOM 46 C GLU A 4 -2.147 2.182 -2.106 1.00 25.00 C ATOM 47 O GLU A 4 -3.013 3.015 -2.016 1.00 25.00 O ATOM 48 CB GLU A 4 -0.992 1.482 0.054 1.00 25.00 C ATOM 49 CG GLU A 4 -1.636 1.944 1.364 1.00 25.00 C ATOM 50 CD GLU A 4 -0.700 1.877 2.582 1.00 25.00 C ATOM 51 OE1 GLU A 4 0.135 1.052 2.728 1.00 25.00 O ATOM 52 OE2 GLU A 4 -0.925 2.829 3.437 1.00 25.00 O ATOM 0 H GLU A 4 -0.756 -0.465 -1.260 1.00 25.00 H new ATOM 0 HA GLU A 4 -3.034 1.058 -0.528 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.354 0.619 0.246 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.351 2.272 -0.336 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -1.984 2.970 1.243 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -2.515 1.330 1.561 1.00 25.00 H new ATOM 60 N GLN A 5 -1.272 2.177 -3.114 1.00 25.00 N ATOM 61 CA GLN A 5 -1.272 3.274 -4.123 1.00 25.00 C ATOM 62 C GLN A 5 -2.295 2.964 -5.244 1.00 25.00 C ATOM 63 O GLN A 5 -2.898 3.852 -5.782 1.00 25.00 O ATOM 64 CB GLN A 5 0.147 3.388 -4.752 1.00 25.00 C ATOM 65 CG GLN A 5 0.307 4.661 -5.707 1.00 25.00 C ATOM 66 CD GLN A 5 1.618 4.709 -6.440 1.00 25.00 C ATOM 67 OE1 GLN A 5 2.679 4.792 -5.869 1.00 25.00 O ATOM 68 NE2 GLN A 5 1.548 4.696 -7.759 1.00 25.00 N ATOM 0 H GLN A 5 -0.568 1.455 -3.264 1.00 25.00 H new ATOM 0 HA GLN A 5 -1.544 4.209 -3.634 1.00 25.00 H new ATOM 0 HB2 GLN A 5 0.888 3.443 -3.955 1.00 25.00 H new ATOM 0 HB3 GLN A 5 0.359 2.484 -5.322 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -0.505 4.662 -6.434 1.00 25.00 H new ATOM 0 HG3 GLN A 5 0.202 5.567 -5.110 1.00 25.00 H new ATOM 0 HE21 GLN A 5 0.641 4.625 -8.221 1.00 25.00 H new ATOM 0 HE22 GLN A 5 2.401 4.757 -8.316 1.00 25.00 H new ATOM 77 N CYS A 6 -2.439 1.700 -5.618 1.00 25.00 N ATOM 78 CA CYS A 6 -3.160 1.326 -6.836 1.00 25.00 C ATOM 79 C CYS A 6 -4.437 0.457 -6.698 1.00 25.00 C ATOM 80 O CYS A 6 -5.220 0.369 -7.646 1.00 25.00 O ATOM 81 CB CYS A 6 -2.162 0.590 -7.757 1.00 25.00 C ATOM 82 SG CYS A 6 -1.275 1.811 -8.805 1.00 25.00 S ATOM 0 H CYS A 6 -2.065 0.909 -5.094 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.540 2.269 -7.228 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.449 0.023 -7.158 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.691 -0.127 -8.385 1.00 25.00 H new ATOM 87 N CYS A 7 -4.629 -0.186 -5.564 1.00 25.00 N ATOM 88 CA CYS A 7 -5.823 -0.994 -5.389 1.00 25.00 C ATOM 89 C CYS A 7 -6.947 -0.223 -4.666 1.00 25.00 C ATOM 90 O CYS A 7 -8.062 -0.154 -5.120 1.00 25.00 O ATOM 91 CB CYS A 7 -5.516 -2.274 -4.652 1.00 25.00 C ATOM 92 SG CYS A 7 -6.960 -3.338 -4.437 1.00 25.00 S ATOM 0 H CYS A 7 -3.993 -0.168 -4.767 1.00 25.00 H new ATOM 0 HA CYS A 7 -6.178 -1.242 -6.389 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -4.747 -2.823 -5.195 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -5.103 -2.031 -3.673 1.00 25.00 H new ATOM 97 N THR A 8 -6.642 0.419 -3.564 1.00 25.00 N ATOM 98 CA THR A 8 -7.659 1.173 -2.807 1.00 25.00 C ATOM 99 C THR A 8 -8.026 2.440 -3.584 1.00 25.00 C ATOM 100 O THR A 8 -9.035 3.056 -3.329 1.00 25.00 O ATOM 101 CB THR A 8 -7.212 1.509 -1.368 1.00 25.00 C ATOM 102 OG1 THR A 8 -8.292 2.042 -0.641 1.00 25.00 O ATOM 103 CG2 THR A 8 -6.073 2.532 -1.355 1.00 25.00 C ATOM 0 H THR A 8 -5.707 0.445 -3.158 1.00 25.00 H new ATOM 0 HA THR A 8 -8.538 0.538 -2.702 1.00 25.00 H new ATOM 0 HB THR A 8 -6.862 0.582 -0.913 1.00 25.00 H new ATOM 0 HG1 THR A 8 -8.001 2.251 0.271 1.00 25.00 H new ATOM 0 HG21 THR A 8 -5.786 2.743 -0.325 1.00 25.00 H new ATOM 0 HG22 THR A 8 -5.216 2.130 -1.896 1.00 25.00 H new ATOM 0 HG23 THR A 8 -6.405 3.452 -1.835 1.00 25.00 H new ATOM 111 N SER A 9 -7.247 2.791 -4.591 1.00 25.00 N ATOM 112 CA SER A 9 -7.484 3.988 -5.401 1.00 25.00 C ATOM 113 C SER A 9 -7.484 3.550 -6.894 1.00 25.00 C ATOM 114 O SER A 9 -7.256 2.362 -7.164 1.00 25.00 O ATOM 115 CB SER A 9 -6.396 5.061 -5.110 1.00 25.00 C ATOM 116 OG SER A 9 -6.365 5.295 -3.702 1.00 25.00 O ATOM 0 H SER A 9 -6.427 2.256 -4.877 1.00 25.00 H new ATOM 0 HA SER A 9 -8.444 4.444 -5.157 1.00 25.00 H new ATOM 0 HB2 SER A 9 -5.422 4.719 -5.460 1.00 25.00 H new ATOM 0 HB3 SER A 9 -6.620 5.984 -5.644 1.00 25.00 H new ATOM 0 HG SER A 9 -5.683 5.968 -3.497 1.00 25.00 H new ATOM 122 N ILE A 10 -7.636 4.470 -7.821 1.00 25.00 N ATOM 123 CA ILE A 10 -7.545 4.179 -9.255 1.00 25.00 C ATOM 124 C ILE A 10 -6.111 4.273 -9.729 1.00 25.00 C ATOM 125 O ILE A 10 -5.480 5.321 -9.652 1.00 25.00 O ATOM 126 CB ILE A 10 -8.364 5.207 -10.102 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.899 5.164 -9.753 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.169 4.897 -11.645 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.576 3.783 -9.883 1.00 25.00 C ATOM 0 H ILE A 10 -7.828 5.450 -7.611 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.942 3.173 -9.390 1.00 25.00 H new ATOM 0 HB ILE A 10 -7.993 6.204 -9.865 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -10.030 5.518 -8.730 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.421 5.867 -10.403 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -8.740 5.614 -12.235 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -7.112 4.976 -11.901 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.520 3.888 -11.861 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.630 3.868 -9.619 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.486 3.429 -10.910 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.090 3.075 -9.212 1.00 25.00 H new ATOM 141 N CYS A 11 -5.602 3.145 -10.248 1.00 25.00 N ATOM 142 CA CYS A 11 -4.225 3.089 -10.720 1.00 25.00 C ATOM 143 C CYS A 11 -4.196 3.557 -12.165 1.00 25.00 C ATOM 144 O CYS A 11 -5.224 3.608 -12.827 1.00 25.00 O ATOM 145 CB CYS A 11 -3.755 1.647 -10.568 1.00 25.00 C ATOM 146 SG CYS A 11 -1.948 1.343 -10.652 1.00 25.00 S ATOM 0 H CYS A 11 -6.122 2.273 -10.348 1.00 25.00 H new ATOM 0 HA CYS A 11 -3.558 3.736 -10.151 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -4.117 1.273 -9.610 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -4.235 1.051 -11.345 1.00 25.00 H new ATOM 151 N SER A 12 -2.994 3.834 -12.675 1.00 25.00 N ATOM 152 CA SER A 12 -2.804 4.191 -14.090 1.00 25.00 C ATOM 153 C SER A 12 -1.517 3.652 -14.670 1.00 25.00 C ATOM 154 O SER A 12 -0.492 3.546 -13.992 1.00 25.00 O ATOM 155 CB SER A 12 -2.746 5.711 -14.247 1.00 25.00 C ATOM 156 OG SER A 12 -3.888 6.315 -13.681 1.00 25.00 O ATOM 0 H SER A 12 -2.132 3.819 -12.130 1.00 25.00 H new ATOM 0 HA SER A 12 -3.650 3.752 -14.618 1.00 25.00 H new ATOM 0 HB2 SER A 12 -1.848 6.097 -13.765 1.00 25.00 H new ATOM 0 HB3 SER A 12 -2.677 5.970 -15.304 1.00 25.00 H new ATOM 0 HG SER A 12 -3.832 7.287 -13.790 1.00 25.00 H new ATOM 162 N LEU A 13 -1.517 3.417 -15.980 1.00 25.00 N ATOM 163 CA LEU A 13 -0.366 2.929 -16.704 1.00 25.00 C ATOM 164 C LEU A 13 0.818 3.865 -16.603 1.00 25.00 C ATOM 165 O LEU A 13 2.064 3.432 -16.505 1.00 25.00 O ATOM 166 CB LEU A 13 -0.705 2.681 -18.153 1.00 25.00 C ATOM 167 CG LEU A 13 -1.414 1.361 -18.324 1.00 25.00 C ATOM 168 CD1 LEU A 13 -2.098 1.355 -19.703 1.00 25.00 C ATOM 169 CD2 LEU A 13 -0.452 0.141 -18.239 1.00 25.00 C ATOM 0 H LEU A 13 -2.335 3.566 -16.570 1.00 25.00 H new ATOM 0 HA LEU A 13 -0.082 1.986 -16.237 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -1.336 3.488 -18.526 1.00 25.00 H new ATOM 0 HB3 LEU A 13 0.207 2.688 -18.750 1.00 25.00 H new ATOM 0 HG LEU A 13 -2.133 1.263 -17.511 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -2.617 0.408 -19.847 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -2.815 2.174 -19.757 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -1.346 1.479 -20.483 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.020 -0.780 -18.369 1.00 25.00 H new ATOM 0 HD22 LEU A 13 0.302 0.217 -19.023 1.00 25.00 H new ATOM 0 HD23 LEU A 13 0.037 0.131 -17.265 1.00 25.00 H new ATOM 181 N TYR A 14 0.654 5.187 -16.460 1.00 25.00 N ATOM 182 CA TYR A 14 1.804 6.070 -16.199 1.00 25.00 C ATOM 183 C TYR A 14 2.503 5.873 -14.883 1.00 25.00 C ATOM 184 O TYR A 14 3.680 5.876 -14.709 1.00 25.00 O ATOM 185 CB TYR A 14 1.341 7.501 -16.335 1.00 25.00 C ATOM 186 CG TYR A 14 2.487 8.470 -16.291 1.00 25.00 C ATOM 187 CD1 TYR A 14 3.314 8.550 -17.362 1.00 25.00 C ATOM 188 CD2 TYR A 14 2.706 9.220 -15.177 1.00 25.00 C ATOM 189 CE1 TYR A 14 4.546 9.480 -17.354 1.00 25.00 C ATOM 190 CE2 TYR A 14 3.737 10.111 -15.074 1.00 25.00 C ATOM 191 CZ TYR A 14 4.657 10.290 -16.052 1.00 25.00 C ATOM 192 OH TYR A 14 5.642 11.187 -15.918 1.00 25.00 O ATOM 0 H TYR A 14 -0.246 5.664 -16.519 1.00 25.00 H new ATOM 0 HA TYR A 14 2.560 5.806 -16.938 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.802 7.620 -17.275 1.00 25.00 H new ATOM 0 HB3 TYR A 14 0.639 7.733 -15.534 1.00 25.00 H new ATOM 0 HD1 TYR A 14 3.107 7.952 -18.237 1.00 25.00 H new ATOM 0 HD2 TYR A 14 2.036 9.106 -14.338 1.00 25.00 H new ATOM 0 HE1 TYR A 14 5.250 9.553 -18.170 1.00 25.00 H new ATOM 0 HE2 TYR A 14 3.822 10.699 -14.172 1.00 25.00 H new ATOM 0 HH TYR A 14 5.576 11.617 -15.040 1.00 25.00 H new ATOM 202 N GLN A 15 1.635 5.660 -13.857 1.00 25.00 N ATOM 203 CA GLN A 15 2.105 5.404 -12.524 1.00 25.00 C ATOM 204 C GLN A 15 2.750 3.984 -12.545 1.00 25.00 C ATOM 205 O GLN A 15 3.776 3.774 -11.930 1.00 25.00 O ATOM 206 CB GLN A 15 0.977 5.412 -11.490 1.00 25.00 C ATOM 207 CG GLN A 15 0.259 6.691 -11.297 1.00 25.00 C ATOM 208 CD GLN A 15 -0.827 6.458 -10.284 1.00 25.00 C ATOM 209 OE1 GLN A 15 -1.530 5.457 -10.397 1.00 25.00 O ATOM 210 NE2 GLN A 15 -0.942 7.310 -9.281 1.00 25.00 N ATOM 0 H GLN A 15 0.620 5.666 -13.955 1.00 25.00 H new ATOM 0 HA GLN A 15 2.806 6.188 -12.238 1.00 25.00 H new ATOM 0 HB2 GLN A 15 0.249 4.653 -11.776 1.00 25.00 H new ATOM 0 HB3 GLN A 15 1.394 5.108 -10.530 1.00 25.00 H new ATOM 0 HG2 GLN A 15 0.944 7.466 -10.952 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -0.165 7.037 -12.239 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -0.333 8.127 -9.233 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -1.640 7.151 -8.554 1.00 25.00 H new ATOM 219 N LEU A 16 2.186 3.054 -13.299 1.00 25.00 N ATOM 220 CA LEU A 16 2.731 1.673 -13.367 1.00 25.00 C ATOM 221 C LEU A 16 4.172 1.625 -13.939 1.00 25.00 C ATOM 222 O LEU A 16 4.987 0.810 -13.526 1.00 25.00 O ATOM 223 CB LEU A 16 1.784 0.763 -14.215 1.00 25.00 C ATOM 224 CG LEU A 16 0.888 -0.197 -13.383 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.103 -0.910 -14.285 1.00 25.00 C ATOM 226 CD2 LEU A 16 1.705 -1.203 -12.630 1.00 25.00 C ATOM 0 H LEU A 16 1.358 3.210 -13.874 1.00 25.00 H new ATOM 0 HA LEU A 16 2.782 1.299 -12.344 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.143 1.399 -14.825 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.390 0.170 -14.900 1.00 25.00 H new ATOM 0 HG LEU A 16 0.346 0.409 -12.657 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -0.723 -1.578 -13.688 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.736 -0.175 -14.782 1.00 25.00 H new ATOM 0 HD13 LEU A 16 0.438 -1.489 -15.034 1.00 25.00 H new ATOM 0 HD21 LEU A 16 1.044 -1.856 -12.061 1.00 25.00 H new ATOM 0 HD22 LEU A 16 2.286 -1.799 -13.333 1.00 25.00 H new ATOM 0 HD23 LEU A 16 2.380 -0.686 -11.948 1.00 25.00 H new ATOM 238 N GLU A 17 4.486 2.530 -14.854 1.00 25.00 N ATOM 239 CA GLU A 17 5.829 2.614 -15.395 1.00 25.00 C ATOM 240 C GLU A 17 6.843 2.875 -14.323 1.00 25.00 C ATOM 241 O GLU A 17 7.963 2.436 -14.423 1.00 25.00 O ATOM 242 CB GLU A 17 5.958 3.721 -16.441 1.00 25.00 C ATOM 243 CG GLU A 17 5.181 3.441 -17.694 1.00 25.00 C ATOM 244 CD GLU A 17 5.134 4.649 -18.601 1.00 25.00 C ATOM 245 OE1 GLU A 17 4.614 5.716 -18.347 1.00 25.00 O ATOM 246 OE2 GLU A 17 5.778 4.472 -19.701 1.00 25.00 O ATOM 0 H GLU A 17 3.830 3.213 -15.234 1.00 25.00 H new ATOM 0 HA GLU A 17 6.019 1.647 -15.860 1.00 25.00 H new ATOM 0 HB2 GLU A 17 5.614 4.661 -16.010 1.00 25.00 H new ATOM 0 HB3 GLU A 17 7.010 3.852 -16.695 1.00 25.00 H new ATOM 0 HG2 GLU A 17 5.635 2.604 -18.225 1.00 25.00 H new ATOM 0 HG3 GLU A 17 4.166 3.141 -17.434 1.00 25.00 H new ATOM 254 N ASN A 18 6.451 3.515 -13.230 1.00 25.00 N ATOM 255 CA ASN A 18 7.414 3.794 -12.158 1.00 25.00 C ATOM 256 C ASN A 18 7.883 2.520 -11.381 1.00 25.00 C ATOM 257 O ASN A 18 8.843 2.593 -10.639 1.00 25.00 O ATOM 258 CB ASN A 18 6.794 4.764 -11.159 1.00 25.00 C ATOM 259 CG ASN A 18 6.414 6.126 -11.786 1.00 25.00 C ATOM 260 OD1 ASN A 18 6.979 6.550 -12.801 1.00 25.00 O ATOM 261 ND2 ASN A 18 5.452 6.757 -11.225 1.00 25.00 N ATOM 0 H ASN A 18 5.502 3.846 -13.058 1.00 25.00 H new ATOM 0 HA ASN A 18 8.293 4.218 -12.644 1.00 25.00 H new ATOM 0 HB2 ASN A 18 5.903 4.309 -10.726 1.00 25.00 H new ATOM 0 HB3 ASN A 18 7.495 4.931 -10.342 1.00 25.00 H new ATOM 0 HD21 ASN A 18 5.127 7.642 -11.615 1.00 25.00 H new ATOM 0 HD22 ASN A 18 5.011 6.375 -10.388 1.00 25.00 H new ATOM 268 N TYR A 19 7.209 1.405 -11.551 1.00 25.00 N ATOM 269 CA TYR A 19 7.585 0.168 -10.861 1.00 25.00 C ATOM 270 C TYR A 19 8.542 -0.605 -11.734 1.00 25.00 C ATOM 271 O TYR A 19 9.002 -1.707 -11.390 1.00 25.00 O ATOM 272 CB TYR A 19 6.333 -0.677 -10.524 1.00 25.00 C ATOM 273 CG TYR A 19 5.362 -0.035 -9.520 1.00 25.00 C ATOM 274 CD1 TYR A 19 4.356 0.850 -9.998 1.00 25.00 C ATOM 275 CD2 TYR A 19 5.427 -0.312 -8.146 1.00 25.00 C ATOM 276 CE1 TYR A 19 3.382 1.427 -9.083 1.00 25.00 C ATOM 277 CE2 TYR A 19 4.515 0.288 -7.242 1.00 25.00 C ATOM 278 CZ TYR A 19 3.482 1.140 -7.730 1.00 25.00 C ATOM 279 OH TYR A 19 2.535 1.636 -6.831 1.00 25.00 O ATOM 0 H TYR A 19 6.395 1.318 -12.160 1.00 25.00 H new ATOM 0 HA TYR A 19 8.074 0.411 -9.918 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.792 -0.881 -11.448 1.00 25.00 H new ATOM 0 HB3 TYR A 19 6.659 -1.638 -10.126 1.00 25.00 H new ATOM 0 HD1 TYR A 19 4.315 1.096 -11.049 1.00 25.00 H new ATOM 0 HD2 TYR A 19 6.180 -0.990 -7.773 1.00 25.00 H new ATOM 0 HE1 TYR A 19 2.595 2.068 -9.452 1.00 25.00 H new ATOM 0 HE2 TYR A 19 4.603 0.099 -6.182 1.00 25.00 H new ATOM 0 HH TYR A 19 2.757 1.338 -5.924 1.00 25.00 H new ATOM 289 N CYS A 20 8.874 -0.012 -12.875 1.00 25.00 N ATOM 290 CA CYS A 20 9.819 -0.600 -13.842 1.00 25.00 C ATOM 291 C CYS A 20 10.735 0.501 -14.374 1.00 25.00 C ATOM 292 O CYS A 20 11.799 0.771 -13.819 1.00 25.00 O ATOM 293 CB CYS A 20 9.006 -1.254 -14.968 1.00 25.00 C ATOM 294 SG CYS A 20 9.973 -1.666 -16.465 1.00 25.00 S ATOM 0 H CYS A 20 8.500 0.892 -13.164 1.00 25.00 H new ATOM 0 HA CYS A 20 10.445 -1.360 -13.375 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.548 -2.166 -14.585 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.194 -0.583 -15.249 1.00 25.00 H new ATOM 299 N ASN A 21 10.289 1.222 -15.372 1.00 25.00 N ATOM 300 CA ASN A 21 10.988 2.338 -15.917 1.00 25.00 C ATOM 301 C ASN A 21 10.574 3.727 -15.320 1.00 25.00 C ATOM 302 O ASN A 21 9.903 4.577 -15.858 1.00 25.00 O ATOM 303 CB ASN A 21 10.893 2.320 -17.485 1.00 25.00 C ATOM 304 CG ASN A 21 9.508 2.480 -18.063 1.00 25.00 C ATOM 305 OD1 ASN A 21 8.566 1.779 -17.775 1.00 25.00 O ATOM 306 ND2 ASN A 21 9.377 3.435 -18.950 1.00 25.00 N ATOM 307 OXT ASN A 21 11.101 3.989 -14.172 1.00 25.00 O ATOM 0 H ASN A 21 9.400 1.035 -15.836 1.00 25.00 H new ATOM 0 HA ASN A 21 12.029 2.221 -15.617 1.00 25.00 H new ATOM 0 HB2 ASN A 21 11.524 3.118 -17.877 1.00 25.00 H new ATOM 0 HB3 ASN A 21 11.309 1.379 -17.844 1.00 25.00 H new ATOM 0 HD21 ASN A 21 8.476 3.591 -19.402 1.00 25.00 H new ATOM 0 HD22 ASN A 21 10.176 4.023 -19.188 1.00 25.00 H new ATOM 316 N PHE B 1 -4.704 -1.921 -21.226 1.00 25.00 N ATOM 317 CA PHE B 1 -5.254 -2.067 -19.861 1.00 25.00 C ATOM 318 C PHE B 1 -6.218 -1.003 -19.311 1.00 25.00 C ATOM 319 O PHE B 1 -6.168 0.210 -19.499 1.00 25.00 O ATOM 320 CB PHE B 1 -4.092 -2.287 -18.846 1.00 25.00 C ATOM 321 CG PHE B 1 -4.128 -3.661 -18.105 1.00 25.00 C ATOM 322 CD1 PHE B 1 -4.921 -3.824 -16.955 1.00 25.00 C ATOM 323 CD2 PHE B 1 -3.388 -4.763 -18.595 1.00 25.00 C ATOM 324 CE1 PHE B 1 -4.984 -5.069 -16.302 1.00 25.00 C ATOM 325 CE2 PHE B 1 -3.453 -5.977 -17.944 1.00 25.00 C ATOM 326 CZ PHE B 1 -4.204 -6.115 -16.810 1.00 25.00 C ATOM 0 H1 PHE B 1 -4.075 -2.723 -21.434 1.00 25.00 H new ATOM 0 H2 PHE B 1 -5.483 -1.904 -21.914 1.00 25.00 H new ATOM 0 H3 PHE B 1 -4.166 -1.033 -21.290 1.00 25.00 H new ATOM 0 HA PHE B 1 -5.907 -2.932 -19.976 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -3.143 -2.199 -19.375 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -4.119 -1.488 -18.105 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.486 -2.988 -16.570 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -2.774 -4.654 -19.477 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -5.614 -5.213 -15.437 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -2.907 -6.824 -18.332 1.00 25.00 H new ATOM 0 HZ PHE B 1 -4.195 -7.061 -16.289 1.00 25.00 H new ATOM 337 N VAL B 2 -7.236 -1.529 -18.614 1.00 25.00 N ATOM 338 CA VAL B 2 -8.280 -0.653 -17.996 1.00 25.00 C ATOM 339 C VAL B 2 -7.697 -0.046 -16.723 1.00 25.00 C ATOM 340 O VAL B 2 -7.242 -0.745 -15.810 1.00 25.00 O ATOM 341 CB VAL B 2 -9.578 -1.451 -17.735 1.00 25.00 C ATOM 342 CG1 VAL B 2 -10.615 -0.544 -17.058 1.00 25.00 C ATOM 343 CG2 VAL B 2 -10.172 -2.041 -19.064 1.00 25.00 C ATOM 0 H VAL B 2 -7.370 -2.528 -18.458 1.00 25.00 H new ATOM 0 HA VAL B 2 -8.556 0.155 -18.673 1.00 25.00 H new ATOM 0 HB VAL B 2 -9.333 -2.287 -17.079 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -11.529 -1.109 -16.875 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -10.217 -0.181 -16.110 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -10.836 0.303 -17.707 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -11.084 -2.595 -18.841 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -10.401 -1.228 -19.753 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -9.444 -2.710 -19.522 1.00 25.00 H new ATOM 353 N ASN B 3 -7.614 1.269 -16.685 1.00 25.00 N ATOM 354 CA ASN B 3 -7.024 1.998 -15.550 1.00 25.00 C ATOM 355 C ASN B 3 -8.097 2.219 -14.469 1.00 25.00 C ATOM 356 O ASN B 3 -8.837 3.162 -14.495 1.00 25.00 O ATOM 357 CB ASN B 3 -6.464 3.390 -15.976 1.00 25.00 C ATOM 358 CG ASN B 3 -5.271 3.282 -16.912 1.00 25.00 C ATOM 359 OD1 ASN B 3 -4.255 2.717 -16.571 1.00 25.00 O ATOM 360 ND2 ASN B 3 -5.360 3.916 -18.041 1.00 25.00 N ATOM 0 H ASN B 3 -7.950 1.874 -17.434 1.00 25.00 H new ATOM 0 HA ASN B 3 -6.200 1.395 -15.169 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -7.254 3.960 -16.465 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -6.173 3.948 -15.086 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -4.559 3.949 -18.672 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -6.231 4.381 -18.297 1.00 25.00 H new ATOM 367 N GLN B 4 -8.206 1.245 -13.594 1.00 25.00 N ATOM 368 CA GLN B 4 -9.197 1.233 -12.521 1.00 25.00 C ATOM 369 C GLN B 4 -8.494 0.751 -11.201 1.00 25.00 C ATOM 370 O GLN B 4 -7.294 0.880 -11.081 1.00 25.00 O ATOM 371 CB GLN B 4 -10.376 0.329 -12.872 1.00 25.00 C ATOM 372 CG GLN B 4 -11.725 0.931 -12.533 1.00 25.00 C ATOM 373 CD GLN B 4 -12.877 0.071 -13.044 1.00 25.00 C ATOM 374 OE1 GLN B 4 -13.044 -1.066 -12.613 1.00 25.00 O ATOM 375 NE2 GLN B 4 -13.667 0.597 -13.975 1.00 25.00 N ATOM 0 H GLN B 4 -7.603 0.422 -13.601 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.596 2.238 -12.381 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -10.346 0.104 -13.938 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -10.267 -0.618 -12.343 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -11.810 1.046 -11.452 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -11.797 1.928 -12.967 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -13.499 1.546 -14.310 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -14.441 0.052 -14.354 1.00 25.00 H new ATOM 384 N HIS B 5 -9.208 0.156 -10.251 1.00 25.00 N ATOM 385 CA HIS B 5 -8.604 -0.447 -9.081 1.00 25.00 C ATOM 386 C HIS B 5 -7.840 -1.703 -9.487 1.00 25.00 C ATOM 387 O HIS B 5 -8.408 -2.780 -9.588 1.00 25.00 O ATOM 388 CB HIS B 5 -9.698 -0.832 -8.060 1.00 25.00 C ATOM 389 CG HIS B 5 -10.513 0.348 -7.582 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.038 1.296 -6.653 1.00 25.00 N ATOM 391 CD2 HIS B 5 -11.771 0.776 -7.904 1.00 25.00 C ATOM 392 CE1 HIS B 5 -10.947 2.203 -6.481 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.004 1.920 -7.213 1.00 25.00 N ATOM 0 H HIS B 5 -10.225 0.081 -10.276 1.00 25.00 H new ATOM 0 HA HIS B 5 -7.921 0.272 -8.628 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -10.365 -1.566 -8.512 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -9.230 -1.313 -7.201 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.128 1.272 -6.192 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.455 0.291 -8.585 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -10.852 3.063 -5.834 1.00 25.00 H new ATOM 402 N LEU B 6 -6.566 -1.562 -9.776 1.00 25.00 N ATOM 403 CA LEU B 6 -5.775 -2.719 -10.174 1.00 25.00 C ATOM 404 C LEU B 6 -5.335 -3.424 -8.908 1.00 25.00 C ATOM 405 O LEU B 6 -4.597 -2.895 -8.106 1.00 25.00 O ATOM 406 CB LEU B 6 -4.564 -2.313 -11.004 1.00 25.00 C ATOM 407 CG LEU B 6 -4.878 -1.856 -12.422 1.00 25.00 C ATOM 408 CD1 LEU B 6 -3.643 -1.303 -13.108 1.00 25.00 C ATOM 409 CD2 LEU B 6 -5.447 -3.002 -13.286 1.00 25.00 C ATOM 0 H LEU B 6 -6.057 -0.678 -9.746 1.00 25.00 H new ATOM 0 HA LEU B 6 -6.376 -3.379 -10.799 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -4.041 -1.508 -10.487 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.878 -3.158 -11.055 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.631 -1.073 -12.329 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -3.900 -0.985 -14.119 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -3.265 -0.450 -12.544 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -2.876 -2.076 -13.155 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.657 -2.632 -14.289 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.719 -3.811 -13.343 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -6.368 -3.374 -12.837 1.00 25.00 H new ATOM 421 N CYS B 7 -5.884 -4.611 -8.692 1.00 25.00 N ATOM 422 CA CYS B 7 -5.553 -5.441 -7.518 1.00 25.00 C ATOM 423 C CYS B 7 -5.192 -6.873 -7.984 1.00 25.00 C ATOM 424 O CYS B 7 -5.325 -7.166 -9.204 1.00 25.00 O ATOM 425 CB CYS B 7 -6.757 -5.512 -6.585 1.00 25.00 C ATOM 426 SG CYS B 7 -7.509 -3.873 -6.292 1.00 25.00 S ATOM 0 H CYS B 7 -6.570 -5.034 -9.317 1.00 25.00 H new ATOM 0 HA CYS B 7 -4.707 -4.998 -6.993 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -7.505 -6.181 -7.011 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -6.450 -5.943 -5.632 1.00 25.00 H new ATOM 444 N SER B 9 -3.449 -10.495 -9.232 1.00 25.00 N ATOM 445 CA SER B 9 -2.544 -10.712 -10.386 1.00 25.00 C ATOM 446 C SER B 9 -2.839 -9.768 -11.535 1.00 25.00 C ATOM 447 O SER B 9 -2.039 -9.691 -12.502 1.00 25.00 O ATOM 448 CB SER B 9 -2.645 -12.130 -10.924 1.00 25.00 C ATOM 449 OG SER B 9 -3.910 -12.330 -11.588 1.00 25.00 O ATOM 0 HA SER B 9 -1.541 -10.523 -10.002 1.00 25.00 H new ATOM 0 HB2 SER B 9 -1.828 -12.320 -11.620 1.00 25.00 H new ATOM 0 HB3 SER B 9 -2.540 -12.844 -10.107 1.00 25.00 H new ATOM 0 HG SER B 9 -3.959 -13.247 -11.930 1.00 25.00 H new ATOM 455 N HIS B 10 -3.945 -9.033 -11.489 1.00 25.00 N ATOM 456 CA HIS B 10 -4.221 -8.120 -12.616 1.00 25.00 C ATOM 457 C HIS B 10 -3.189 -7.040 -12.765 1.00 25.00 C ATOM 458 O HIS B 10 -2.756 -6.728 -13.873 1.00 25.00 O ATOM 459 CB HIS B 10 -5.586 -7.472 -12.481 1.00 25.00 C ATOM 460 CG HIS B 10 -6.714 -8.456 -12.603 1.00 25.00 C ATOM 461 ND1 HIS B 10 -6.806 -9.419 -13.591 1.00 25.00 N ATOM 462 CD2 HIS B 10 -7.818 -8.678 -11.817 1.00 25.00 C ATOM 463 CE1 HIS B 10 -7.909 -10.150 -13.441 1.00 25.00 C ATOM 464 NE2 HIS B 10 -8.550 -9.702 -12.366 1.00 25.00 N ATOM 0 H HIS B 10 -4.634 -9.039 -10.737 1.00 25.00 H new ATOM 0 HA HIS B 10 -4.191 -8.746 -13.508 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -5.651 -6.970 -11.515 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -5.696 -6.704 -13.247 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -8.069 -8.137 -10.917 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -8.226 -10.962 -14.079 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -9.436 -10.059 -12.009 1.00 25.00 H new ATOM 473 N LEU B 11 -2.827 -6.479 -11.628 1.00 25.00 N ATOM 474 CA LEU B 11 -1.796 -5.418 -11.585 1.00 25.00 C ATOM 475 C LEU B 11 -0.437 -5.996 -12.062 1.00 25.00 C ATOM 476 O LEU B 11 0.267 -5.322 -12.813 1.00 25.00 O ATOM 477 CB LEU B 11 -1.593 -4.920 -10.134 1.00 25.00 C ATOM 478 CG LEU B 11 -0.642 -3.708 -10.010 1.00 25.00 C ATOM 479 CD1 LEU B 11 -1.256 -2.687 -9.069 1.00 25.00 C ATOM 480 CD2 LEU B 11 0.767 -4.125 -9.539 1.00 25.00 C ATOM 0 H LEU B 11 -3.218 -6.726 -10.719 1.00 25.00 H new ATOM 0 HA LEU B 11 -2.127 -4.600 -12.226 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -2.563 -4.652 -9.714 1.00 25.00 H new ATOM 0 HB3 LEU B 11 -1.201 -5.739 -9.532 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.517 -3.262 -10.997 1.00 25.00 H new ATOM 0 HD11 LEU B 11 -0.589 -1.829 -8.978 1.00 25.00 H new ATOM 0 HD12 LEU B 11 -2.217 -2.359 -9.465 1.00 25.00 H new ATOM 0 HD13 LEU B 11 -1.403 -3.139 -8.088 1.00 25.00 H new ATOM 0 HD21 LEU B 11 1.402 -3.242 -9.466 1.00 25.00 H new ATOM 0 HD22 LEU B 11 0.697 -4.604 -8.562 1.00 25.00 H new ATOM 0 HD23 LEU B 11 1.198 -4.824 -10.256 1.00 25.00 H new ATOM 492 N VAL B 12 -0.104 -7.214 -11.633 1.00 25.00 N ATOM 493 CA VAL B 12 1.170 -7.855 -11.955 1.00 25.00 C ATOM 494 C VAL B 12 1.229 -8.080 -13.475 1.00 25.00 C ATOM 495 O VAL B 12 2.238 -7.814 -14.116 1.00 25.00 O ATOM 496 CB VAL B 12 1.385 -9.187 -11.168 1.00 25.00 C ATOM 497 CG1 VAL B 12 2.765 -9.776 -11.488 1.00 25.00 C ATOM 498 CG2 VAL B 12 1.211 -8.989 -9.698 1.00 25.00 C ATOM 0 H VAL B 12 -0.714 -7.786 -11.049 1.00 25.00 H new ATOM 0 HA VAL B 12 1.984 -7.199 -11.646 1.00 25.00 H new ATOM 0 HB VAL B 12 0.623 -9.897 -11.489 1.00 25.00 H new ATOM 0 HG11 VAL B 12 2.902 -10.704 -10.933 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.835 -9.979 -12.557 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.540 -9.064 -11.202 1.00 25.00 H new ATOM 0 HG21 VAL B 12 1.368 -9.936 -9.182 1.00 25.00 H new ATOM 0 HG22 VAL B 12 1.936 -8.257 -9.341 1.00 25.00 H new ATOM 0 HG23 VAL B 12 0.202 -8.629 -9.496 1.00 25.00 H new ATOM 508 N GLU B 13 0.124 -8.545 -14.061 1.00 25.00 N ATOM 509 CA GLU B 13 0.058 -8.777 -15.506 1.00 25.00 C ATOM 510 C GLU B 13 0.238 -7.453 -16.220 1.00 25.00 C ATOM 511 O GLU B 13 0.954 -7.400 -17.241 1.00 25.00 O ATOM 512 CB GLU B 13 -1.294 -9.379 -15.827 1.00 25.00 C ATOM 513 CG GLU B 13 -1.518 -9.682 -17.370 1.00 25.00 C ATOM 514 CD GLU B 13 -2.896 -10.185 -17.665 1.00 25.00 C ATOM 515 OE1 GLU B 13 -3.307 -11.234 -17.285 1.00 25.00 O ATOM 516 OE2 GLU B 13 -3.650 -9.314 -18.265 1.00 25.00 O ATOM 0 H GLU B 13 -0.736 -8.768 -13.559 1.00 25.00 H new ATOM 0 HA GLU B 13 0.842 -9.460 -15.832 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.410 -10.306 -15.265 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.074 -8.699 -15.484 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.336 -8.774 -17.945 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.787 -10.420 -17.701 1.00 25.00 H new ATOM 524 N ALA B 14 -0.387 -6.402 -15.714 1.00 25.00 N ATOM 525 CA ALA B 14 -0.260 -5.076 -16.346 1.00 25.00 C ATOM 526 C ALA B 14 1.224 -4.606 -16.272 1.00 25.00 C ATOM 527 O ALA B 14 1.743 -4.100 -17.241 1.00 25.00 O ATOM 528 CB ALA B 14 -1.213 -4.045 -15.695 1.00 25.00 C ATOM 0 H ALA B 14 -0.979 -6.427 -14.884 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.552 -5.156 -17.393 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.093 -3.079 -16.185 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -2.244 -4.382 -15.805 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -0.974 -3.947 -14.636 1.00 25.00 H new ATOM 534 N LEU B 15 1.877 -4.800 -15.154 1.00 25.00 N ATOM 535 CA LEU B 15 3.297 -4.394 -15.022 1.00 25.00 C ATOM 536 C LEU B 15 4.160 -5.197 -15.990 1.00 25.00 C ATOM 537 O LEU B 15 4.996 -4.605 -16.644 1.00 25.00 O ATOM 538 CB LEU B 15 3.772 -4.592 -13.577 1.00 25.00 C ATOM 539 CG LEU B 15 5.267 -4.300 -13.221 1.00 25.00 C ATOM 540 CD1 LEU B 15 5.716 -2.879 -13.529 1.00 25.00 C ATOM 541 CD2 LEU B 15 5.447 -4.609 -11.745 1.00 25.00 C ATOM 0 H LEU B 15 1.476 -5.229 -14.320 1.00 25.00 H new ATOM 0 HA LEU B 15 3.391 -3.337 -15.270 1.00 25.00 H new ATOM 0 HB2 LEU B 15 3.153 -3.962 -12.938 1.00 25.00 H new ATOM 0 HB3 LEU B 15 3.565 -5.626 -13.302 1.00 25.00 H new ATOM 0 HG LEU B 15 5.896 -4.931 -13.850 1.00 25.00 H new ATOM 0 HD11 LEU B 15 6.764 -2.761 -13.253 1.00 25.00 H new ATOM 0 HD12 LEU B 15 5.597 -2.683 -14.595 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.109 -2.174 -12.961 1.00 25.00 H new ATOM 0 HD21 LEU B 15 6.481 -4.417 -11.457 1.00 25.00 H new ATOM 0 HD22 LEU B 15 4.783 -3.976 -11.157 1.00 25.00 H new ATOM 0 HD23 LEU B 15 5.207 -5.656 -11.561 1.00 25.00 H new ATOM 553 N TYR B 16 3.970 -6.511 -16.104 1.00 25.00 N ATOM 554 CA TYR B 16 4.761 -7.351 -17.029 1.00 25.00 C ATOM 555 C TYR B 16 4.576 -6.880 -18.444 1.00 25.00 C ATOM 556 O TYR B 16 5.482 -6.866 -19.238 1.00 25.00 O ATOM 557 CB TYR B 16 4.285 -8.808 -16.873 1.00 25.00 C ATOM 558 CG TYR B 16 5.043 -9.805 -17.719 1.00 25.00 C ATOM 559 CD1 TYR B 16 6.324 -10.302 -17.321 1.00 25.00 C ATOM 560 CD2 TYR B 16 4.547 -10.269 -18.944 1.00 25.00 C ATOM 561 CE1 TYR B 16 7.025 -11.275 -18.123 1.00 25.00 C ATOM 562 CE2 TYR B 16 5.257 -11.212 -19.752 1.00 25.00 C ATOM 563 CZ TYR B 16 6.506 -11.689 -19.319 1.00 25.00 C ATOM 564 OH TYR B 16 7.154 -12.596 -20.075 1.00 25.00 O ATOM 0 H TYR B 16 3.273 -7.028 -15.568 1.00 25.00 H new ATOM 0 HA TYR B 16 5.823 -7.280 -16.793 1.00 25.00 H new ATOM 0 HB2 TYR B 16 4.374 -9.096 -15.826 1.00 25.00 H new ATOM 0 HB3 TYR B 16 3.227 -8.862 -17.130 1.00 25.00 H new ATOM 0 HD1 TYR B 16 6.773 -9.943 -16.407 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.593 -9.901 -19.291 1.00 25.00 H new ATOM 0 HE1 TYR B 16 7.965 -11.679 -17.777 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.837 -11.554 -20.686 1.00 25.00 H new ATOM 0 HH TYR B 16 6.638 -12.772 -20.889 1.00 25.00 H new ATOM 574 N LEU B 17 3.332 -6.483 -18.756 1.00 25.00 N ATOM 575 CA LEU B 17 3.000 -6.051 -20.122 1.00 25.00 C ATOM 576 C LEU B 17 3.678 -4.733 -20.447 1.00 25.00 C ATOM 577 O LEU B 17 4.177 -4.574 -21.535 1.00 25.00 O ATOM 578 CB LEU B 17 1.503 -5.883 -20.347 1.00 25.00 C ATOM 579 CG LEU B 17 0.661 -7.158 -20.481 1.00 25.00 C ATOM 580 CD1 LEU B 17 -0.781 -6.929 -20.496 1.00 25.00 C ATOM 581 CD2 LEU B 17 1.090 -7.943 -21.754 1.00 25.00 C ATOM 0 H LEU B 17 2.555 -6.452 -18.096 1.00 25.00 H new ATOM 0 HA LEU B 17 3.359 -6.844 -20.778 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.101 -5.300 -19.518 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.363 -5.290 -21.251 1.00 25.00 H new ATOM 0 HG LEU B 17 0.858 -7.744 -19.583 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.300 -7.883 -20.594 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.082 -6.445 -19.567 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -1.039 -6.288 -21.339 1.00 25.00 H new ATOM 0 HD21 LEU B 17 0.488 -8.848 -21.844 1.00 25.00 H new ATOM 0 HD22 LEU B 17 0.940 -7.318 -22.635 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.143 -8.214 -21.677 1.00 25.00 H new ATOM 593 N VAL B 18 3.699 -3.781 -19.519 1.00 25.00 N ATOM 594 CA VAL B 18 4.296 -2.444 -19.773 1.00 25.00 C ATOM 595 C VAL B 18 5.825 -2.429 -19.684 1.00 25.00 C ATOM 596 O VAL B 18 6.485 -1.705 -20.372 1.00 25.00 O ATOM 597 CB VAL B 18 3.625 -1.309 -18.834 1.00 25.00 C ATOM 598 CG1 VAL B 18 4.146 -1.312 -17.366 1.00 25.00 C ATOM 599 CG2 VAL B 18 3.843 0.095 -19.394 1.00 25.00 C ATOM 0 H VAL B 18 3.314 -3.896 -18.581 1.00 25.00 H new ATOM 0 HA VAL B 18 4.063 -2.202 -20.810 1.00 25.00 H new ATOM 0 HB VAL B 18 2.566 -1.566 -18.829 1.00 25.00 H new ATOM 0 HG11 VAL B 18 3.649 -0.523 -16.802 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.933 -2.277 -16.906 1.00 25.00 H new ATOM 0 HG13 VAL B 18 5.222 -1.138 -17.361 1.00 25.00 H new ATOM 0 HG21 VAL B 18 3.377 0.826 -18.734 1.00 25.00 H new ATOM 0 HG22 VAL B 18 4.912 0.297 -19.463 1.00 25.00 H new ATOM 0 HG23 VAL B 18 3.396 0.165 -20.386 1.00 25.00 H new ATOM 609 N CYS B 19 6.368 -3.264 -18.807 1.00 25.00 N ATOM 610 CA CYS B 19 7.814 -3.313 -18.593 1.00 25.00 C ATOM 611 C CYS B 19 8.515 -4.176 -19.670 1.00 25.00 C ATOM 612 O CYS B 19 9.606 -3.804 -20.147 1.00 25.00 O ATOM 613 CB CYS B 19 8.072 -3.861 -17.192 1.00 25.00 C ATOM 614 SG CYS B 19 9.820 -3.689 -16.639 1.00 25.00 S ATOM 0 H CYS B 19 5.833 -3.916 -18.233 1.00 25.00 H new ATOM 0 HA CYS B 19 8.231 -2.310 -18.679 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.424 -3.344 -16.484 1.00 25.00 H new ATOM 0 HB3 CYS B 19 7.794 -4.915 -17.167 1.00 25.00 H new ATOM 619 N GLY B 20 7.857 -5.246 -20.129 1.00 25.00 N ATOM 620 CA GLY B 20 8.421 -6.099 -21.166 1.00 25.00 C ATOM 621 C GLY B 20 8.594 -7.564 -20.750 1.00 25.00 C ATOM 622 O GLY B 20 8.531 -7.899 -19.555 1.00 25.00 O ATOM 0 H GLY B 20 6.937 -5.536 -19.797 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.778 -6.056 -22.045 1.00 25.00 H new ATOM 0 HA3 GLY B 20 9.391 -5.700 -21.461 1.00 25.00 H new ATOM 626 N GLU B 21 8.880 -8.472 -21.672 1.00 25.00 N ATOM 627 CA GLU B 21 9.003 -9.879 -21.352 1.00 25.00 C ATOM 628 C GLU B 21 10.283 -10.142 -20.533 1.00 25.00 C ATOM 629 O GLU B 21 10.538 -11.278 -20.158 1.00 25.00 O ATOM 630 CB GLU B 21 9.035 -10.775 -22.614 1.00 25.00 C ATOM 631 CG GLU B 21 7.782 -10.729 -23.380 1.00 25.00 C ATOM 632 CD GLU B 21 7.819 -11.635 -24.602 1.00 25.00 C ATOM 633 OE1 GLU B 21 7.975 -11.224 -25.714 1.00 25.00 O ATOM 634 OE2 GLU B 21 7.605 -12.875 -24.344 1.00 25.00 O ATOM 0 H GLU B 21 9.032 -8.252 -22.656 1.00 25.00 H new ATOM 0 HA GLU B 21 8.119 -10.136 -20.769 1.00 25.00 H new ATOM 0 HB2 GLU B 21 9.859 -10.461 -23.255 1.00 25.00 H new ATOM 0 HB3 GLU B 21 9.236 -11.804 -22.318 1.00 25.00 H new ATOM 0 HG2 GLU B 21 6.954 -11.025 -22.736 1.00 25.00 H new ATOM 0 HG3 GLU B 21 7.589 -9.704 -23.696 1.00 25.00 H new ATOM 642 N ARG B 22 11.063 -9.097 -20.309 1.00 25.00 N ATOM 643 CA ARG B 22 12.333 -9.203 -19.609 1.00 25.00 C ATOM 644 C ARG B 22 12.102 -9.142 -18.111 1.00 25.00 C ATOM 645 O ARG B 22 13.082 -9.296 -17.332 1.00 25.00 O ATOM 646 CB ARG B 22 13.303 -8.080 -20.122 1.00 25.00 C ATOM 647 CG ARG B 22 12.656 -6.720 -20.595 1.00 25.00 C ATOM 648 CD ARG B 22 12.488 -6.666 -22.133 1.00 25.00 C ATOM 649 NE ARG B 22 13.811 -6.686 -22.804 1.00 25.00 N ATOM 650 CZ ARG B 22 14.017 -7.095 -24.050 1.00 25.00 C ATOM 651 NH1 ARG B 22 13.067 -7.486 -24.838 1.00 25.00 N ATOM 652 NH2 ARG B 22 15.233 -7.142 -24.487 1.00 25.00 N ATOM 0 H ARG B 22 10.833 -8.149 -20.608 1.00 25.00 H new ATOM 0 HA ARG B 22 12.806 -10.163 -19.817 1.00 25.00 H new ATOM 0 HB2 ARG B 22 14.011 -7.856 -19.324 1.00 25.00 H new ATOM 0 HB3 ARG B 22 13.878 -8.486 -20.954 1.00 25.00 H new ATOM 0 HG2 ARG B 22 11.683 -6.595 -20.119 1.00 25.00 H new ATOM 0 HG3 ARG B 22 13.280 -5.888 -20.268 1.00 25.00 H new ATOM 0 HD2 ARG B 22 11.891 -7.514 -22.469 1.00 25.00 H new ATOM 0 HD3 ARG B 22 11.946 -5.763 -22.413 1.00 25.00 H new ATOM 0 HE ARG B 22 14.618 -6.363 -22.271 1.00 25.00 H new ATOM 0 HH11 ARG B 22 12.101 -7.490 -24.510 1.00 25.00 H new ATOM 0 HH12 ARG B 22 13.284 -7.790 -25.787 1.00 25.00 H new ATOM 0 HH21 ARG B 22 16.005 -6.869 -23.878 1.00 25.00 H new ATOM 0 HH22 ARG B 22 15.421 -7.452 -25.440 1.00 25.00 H new ATOM 666 N GLY B 23 10.845 -8.933 -17.675 1.00 25.00 N ATOM 667 CA GLY B 23 10.568 -8.883 -16.256 1.00 25.00 C ATOM 668 C GLY B 23 10.834 -7.492 -15.792 1.00 25.00 C ATOM 669 O GLY B 23 11.045 -6.630 -16.614 1.00 25.00 O ATOM 0 H GLY B 23 10.034 -8.801 -18.280 1.00 25.00 H new ATOM 0 HA2 GLY B 23 9.533 -9.161 -16.058 1.00 25.00 H new ATOM 0 HA3 GLY B 23 11.197 -9.593 -15.718 1.00 25.00 H new ATOM 673 N PHE B 24 10.777 -7.256 -14.493 1.00 25.00 N ATOM 674 CA PHE B 24 10.925 -5.904 -13.982 1.00 25.00 C ATOM 675 C PHE B 24 11.949 -5.731 -12.904 1.00 25.00 C ATOM 676 O PHE B 24 12.498 -4.639 -12.714 1.00 25.00 O ATOM 677 CB PHE B 24 9.581 -5.432 -13.416 1.00 25.00 C ATOM 678 CG PHE B 24 8.626 -6.539 -13.028 1.00 25.00 C ATOM 679 CD1 PHE B 24 8.651 -7.114 -11.723 1.00 25.00 C ATOM 680 CD2 PHE B 24 7.653 -7.017 -13.946 1.00 25.00 C ATOM 681 CE1 PHE B 24 7.739 -8.112 -11.365 1.00 25.00 C ATOM 682 CE2 PHE B 24 6.713 -7.989 -13.587 1.00 25.00 C ATOM 683 CZ PHE B 24 6.768 -8.545 -12.310 1.00 25.00 C ATOM 0 H PHE B 24 10.631 -7.972 -13.781 1.00 25.00 H new ATOM 0 HA PHE B 24 11.266 -5.318 -14.835 1.00 25.00 H new ATOM 0 HB2 PHE B 24 9.771 -4.812 -12.539 1.00 25.00 H new ATOM 0 HB3 PHE B 24 9.095 -4.797 -14.156 1.00 25.00 H new ATOM 0 HD1 PHE B 24 9.382 -6.775 -11.004 1.00 25.00 H new ATOM 0 HD2 PHE B 24 7.638 -6.619 -14.950 1.00 25.00 H new ATOM 0 HE1 PHE B 24 7.772 -8.551 -10.379 1.00 25.00 H new ATOM 0 HE2 PHE B 24 5.955 -8.304 -14.289 1.00 25.00 H new ATOM 0 HZ PHE B 24 6.063 -9.316 -12.034 1.00 25.00 H new