USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 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 9 SER OG : rot 180:sc= 0 USER MOD Set 1.2: B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 5 GLN : amide:sc= 0.966 K(o=2.2,f=1) USER MOD Set 2.2: A 19 TYR OH : rot -3:sc= 1.24 USER MOD Single : A 8 THR OG1 : rot -33:sc= 0.0868 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= -0.0244 X(o=-0.024,f=-0.024) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 21 ASN : amide:sc= -0.053 K(o=-0.053,f=-1.3) USER MOD Single : B 1 PHE N :NH3+ -109:sc= 0.00455 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0.0429 K(o=0.043,f=-0.97) USER MOD Single : B 4 GLN : amide:sc= 0.841 K(o=0.84,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -1.34 K(o=-1.3,f=-0.22) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -1.050 -1.249 -3.799 1.00 0.00 N ATOM 11 CA ILE A 2 -0.513 -0.009 -4.395 1.00 0.00 C ATOM 12 C ILE A 2 -1.012 1.282 -3.721 1.00 0.00 C ATOM 13 O ILE A 2 -0.224 2.203 -3.499 1.00 0.00 O ATOM 14 CB ILE A 2 -0.783 -0.002 -5.922 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.156 1.245 -6.582 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.277 -0.122 -6.281 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.300 1.290 -8.107 1.00 0.00 C ATOM 0 HA ILE A 2 0.562 -0.013 -4.216 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.304 -0.896 -6.322 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.618 2.137 -6.159 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.903 1.283 -6.327 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.393 -0.111 -7.365 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.673 -1.057 -5.884 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.824 0.716 -5.849 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.167 2.197 -8.490 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.187 0.419 -8.544 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.357 1.286 -8.373 1.00 0.00 H new ATOM 29 N VAL A 3 -2.303 1.374 -3.382 1.00 0.00 N ATOM 30 CA VAL A 3 -2.925 2.641 -2.948 1.00 0.00 C ATOM 31 C VAL A 3 -2.318 3.170 -1.646 1.00 0.00 C ATOM 32 O VAL A 3 -1.850 4.301 -1.592 1.00 0.00 O ATOM 33 CB VAL A 3 -4.463 2.522 -2.910 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.005 1.467 -1.934 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.115 3.867 -2.585 1.00 0.00 C ATOM 0 H VAL A 3 -2.946 0.582 -3.399 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.695 3.400 -3.696 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.729 2.193 -3.915 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.094 1.457 -1.977 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.622 0.485 -2.210 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.685 1.710 -0.921 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.199 3.751 -2.565 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.769 4.213 -1.611 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.842 4.597 -3.347 1.00 0.00 H new ATOM 45 N GLU A 4 -2.196 2.326 -0.626 1.00 0.00 N ATOM 46 CA GLU A 4 -1.564 2.638 0.666 1.00 0.00 C ATOM 47 C GLU A 4 -0.034 2.831 0.591 1.00 0.00 C ATOM 48 O GLU A 4 0.587 3.195 1.589 1.00 0.00 O ATOM 49 CB GLU A 4 -1.933 1.531 1.670 1.00 0.00 C ATOM 50 CG GLU A 4 -1.225 0.214 1.327 1.00 0.00 C ATOM 51 CD GLU A 4 -1.786 -0.994 2.099 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.889 -0.945 3.349 1.00 0.00 O1- ATOM 53 OE2 GLU A 4 -2.097 -2.021 1.446 1.00 0.00 O ATOM 0 H GLU A 4 -2.545 1.369 -0.671 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.949 3.603 0.994 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.658 1.843 2.677 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.012 1.378 1.667 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.316 0.028 0.257 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.161 0.313 1.544 1.00 0.00 H new ATOM 60 N GLN A 5 0.581 2.588 -0.574 1.00 0.00 N ATOM 61 CA GLN A 5 2.012 2.787 -0.830 1.00 0.00 C ATOM 62 C GLN A 5 2.285 4.069 -1.639 1.00 0.00 C ATOM 63 O GLN A 5 3.291 4.731 -1.386 1.00 0.00 O ATOM 64 CB GLN A 5 2.590 1.530 -1.509 1.00 0.00 C ATOM 65 CG GLN A 5 2.635 0.339 -0.531 1.00 0.00 C ATOM 66 CD GLN A 5 3.093 -0.981 -1.155 1.00 0.00 C ATOM 67 OE1 GLN A 5 3.248 -1.145 -2.358 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.329 -1.997 -0.349 1.00 0.00 N ATOM 0 H GLN A 5 0.079 2.236 -1.390 1.00 0.00 H new ATOM 0 HA GLN A 5 2.521 2.930 0.123 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.982 1.270 -2.376 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.595 1.741 -1.876 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.304 0.588 0.293 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.642 0.199 -0.104 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.208 -1.888 0.658 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.633 -2.892 -0.732 1.00 0.00 H new ATOM 77 N CYS A 6 1.382 4.467 -2.548 1.00 0.00 N ATOM 78 CA CYS A 6 1.526 5.674 -3.374 1.00 0.00 C ATOM 79 C CYS A 6 0.665 6.883 -2.948 1.00 0.00 C ATOM 80 O CYS A 6 0.999 8.007 -3.326 1.00 0.00 O ATOM 81 CB CYS A 6 1.291 5.318 -4.846 1.00 0.00 C ATOM 82 SG CYS A 6 2.477 4.152 -5.578 1.00 0.00 S ATOM 0 H CYS A 6 0.521 3.953 -2.732 1.00 0.00 H new ATOM 0 HA CYS A 6 2.549 6.016 -3.219 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.290 4.897 -4.943 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.308 6.238 -5.430 1.00 0.00 H new ATOM 87 N CYS A 7 -0.400 6.712 -2.151 1.00 0.00 N ATOM 88 CA CYS A 7 -1.213 7.858 -1.691 1.00 0.00 C ATOM 89 C CYS A 7 -0.614 8.596 -0.476 1.00 0.00 C ATOM 90 O CYS A 7 -0.914 9.774 -0.265 1.00 0.00 O ATOM 91 CB CYS A 7 -2.654 7.417 -1.389 1.00 0.00 C ATOM 92 SG CYS A 7 -3.796 7.439 -2.789 1.00 0.00 S ATOM 0 H CYS A 7 -0.719 5.804 -1.812 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.214 8.572 -2.514 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.626 6.406 -0.983 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.055 8.063 -0.608 1.00 0.00 H new ATOM 97 N THR A 8 0.218 7.919 0.325 1.00 0.00 N ATOM 98 CA THR A 8 0.820 8.453 1.568 1.00 0.00 C ATOM 99 C THR A 8 2.342 8.667 1.481 1.00 0.00 C ATOM 100 O THR A 8 2.923 9.335 2.341 1.00 0.00 O ATOM 101 CB THR A 8 0.417 7.564 2.756 1.00 0.00 C ATOM 102 OG1 THR A 8 0.680 8.186 3.998 1.00 0.00 O ATOM 103 CG2 THR A 8 1.102 6.202 2.731 1.00 0.00 C ATOM 0 H THR A 8 0.503 6.960 0.128 1.00 0.00 H new ATOM 0 HA THR A 8 0.419 9.455 1.722 1.00 0.00 H new ATOM 0 HB THR A 8 -0.657 7.414 2.649 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.480 8.747 3.920 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.780 5.617 3.593 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.833 5.676 1.815 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.183 6.338 2.768 1.00 0.00 H new ATOM 111 N SER A 9 2.979 8.132 0.435 1.00 0.00 N ATOM 112 CA SER A 9 4.411 8.258 0.129 1.00 0.00 C ATOM 113 C SER A 9 4.624 8.433 -1.381 1.00 0.00 C ATOM 114 O SER A 9 3.777 8.053 -2.190 1.00 0.00 O ATOM 115 CB SER A 9 5.190 7.025 0.613 1.00 0.00 C ATOM 116 OG SER A 9 5.136 6.902 2.027 1.00 0.00 O ATOM 0 H SER A 9 2.486 7.570 -0.258 1.00 0.00 H new ATOM 0 HA SER A 9 4.785 9.138 0.653 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.777 6.128 0.152 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.229 7.100 0.292 1.00 0.00 H new ATOM 0 HG SER A 9 5.639 6.108 2.306 1.00 0.00 H new ATOM 122 N ILE A 10 5.768 8.997 -1.774 1.00 0.00 N ATOM 123 CA ILE A 10 6.105 9.253 -3.184 1.00 0.00 C ATOM 124 C ILE A 10 6.281 7.946 -3.974 1.00 0.00 C ATOM 125 O ILE A 10 6.920 7.003 -3.502 1.00 0.00 O ATOM 126 CB ILE A 10 7.345 10.177 -3.269 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.921 11.584 -2.794 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.951 10.233 -4.678 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.967 12.694 -2.921 1.00 0.00 C ATOM 0 H ILE A 10 6.494 9.292 -1.122 1.00 0.00 H new ATOM 0 HA ILE A 10 5.271 9.772 -3.657 1.00 0.00 H new ATOM 0 HB ILE A 10 8.129 9.773 -2.629 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.037 11.882 -3.358 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.623 11.515 -1.748 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.816 10.896 -4.676 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.261 9.233 -4.981 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.207 10.610 -5.379 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.549 13.632 -2.555 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.846 12.434 -2.332 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.252 12.807 -3.967 1.00 0.00 H new ATOM 141 N CYS A 11 5.765 7.933 -5.208 1.00 0.00 N ATOM 142 CA CYS A 11 5.997 6.894 -6.211 1.00 0.00 C ATOM 143 C CYS A 11 6.609 7.477 -7.501 1.00 0.00 C ATOM 144 O CYS A 11 6.472 8.665 -7.813 1.00 0.00 O ATOM 145 CB CYS A 11 4.694 6.115 -6.458 1.00 0.00 C ATOM 146 SG CYS A 11 4.312 4.933 -5.132 1.00 0.00 S ATOM 0 H CYS A 11 5.152 8.675 -5.546 1.00 0.00 H new ATOM 0 HA CYS A 11 6.736 6.188 -5.833 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.869 6.820 -6.558 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.771 5.579 -7.404 1.00 0.00 H new ATOM 151 N SER A 12 7.283 6.605 -8.252 1.00 0.00 N ATOM 152 CA SER A 12 7.956 6.887 -9.529 1.00 0.00 C ATOM 153 C SER A 12 7.671 5.758 -10.520 1.00 0.00 C ATOM 154 O SER A 12 7.355 4.640 -10.106 1.00 0.00 O ATOM 155 CB SER A 12 9.473 7.025 -9.327 1.00 0.00 C ATOM 156 OG SER A 12 9.772 8.075 -8.422 1.00 0.00 O ATOM 0 H SER A 12 7.382 5.629 -7.974 1.00 0.00 H new ATOM 0 HA SER A 12 7.572 7.828 -9.923 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.880 6.087 -8.949 1.00 0.00 H new ATOM 0 HB3 SER A 12 9.955 7.218 -10.285 1.00 0.00 H new ATOM 0 HG SER A 12 10.743 8.142 -8.308 1.00 0.00 H new ATOM 162 N LEU A 13 7.828 6.000 -11.825 1.00 0.00 N ATOM 163 CA LEU A 13 7.523 5.013 -12.869 1.00 0.00 C ATOM 164 C LEU A 13 8.281 3.682 -12.689 1.00 0.00 C ATOM 165 O LEU A 13 7.720 2.614 -12.917 1.00 0.00 O ATOM 166 CB LEU A 13 7.719 5.644 -14.261 1.00 0.00 C ATOM 167 CG LEU A 13 9.163 5.860 -14.756 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.120 6.281 -16.224 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.922 6.937 -13.978 1.00 0.00 C ATOM 0 H LEU A 13 8.171 6.889 -12.190 1.00 0.00 H new ATOM 0 HA LEU A 13 6.473 4.735 -12.773 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.206 5.015 -14.989 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.216 6.611 -14.264 1.00 0.00 H new ATOM 0 HG LEU A 13 9.690 4.917 -14.608 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.136 6.437 -16.588 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.640 5.499 -16.813 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.553 7.207 -16.320 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.930 7.035 -14.381 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.400 7.889 -14.072 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.977 6.655 -12.926 1.00 0.00 H new ATOM 181 N TYR A 14 9.511 3.742 -12.170 1.00 0.00 N ATOM 182 CA TYR A 14 10.352 2.580 -11.859 1.00 0.00 C ATOM 183 C TYR A 14 9.770 1.675 -10.756 1.00 0.00 C ATOM 184 O TYR A 14 10.013 0.468 -10.749 1.00 0.00 O ATOM 185 CB TYR A 14 11.739 3.089 -11.439 1.00 0.00 C ATOM 186 CG TYR A 14 12.370 4.093 -12.390 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.589 3.753 -13.739 1.00 0.00 C ATOM 188 CD2 TYR A 14 12.720 5.377 -11.924 1.00 0.00 C ATOM 189 CE1 TYR A 14 13.158 4.690 -14.623 1.00 0.00 C ATOM 190 CE2 TYR A 14 13.290 6.317 -12.805 1.00 0.00 C ATOM 191 CZ TYR A 14 13.512 5.977 -14.157 1.00 0.00 C ATOM 192 OH TYR A 14 14.063 6.891 -15.003 1.00 0.00 O ATOM 0 H TYR A 14 9.964 4.628 -11.947 1.00 0.00 H new ATOM 0 HA TYR A 14 10.407 1.962 -12.755 1.00 0.00 H new ATOM 0 HB2 TYR A 14 11.658 3.546 -10.453 1.00 0.00 H new ATOM 0 HB3 TYR A 14 12.408 2.234 -11.340 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.320 2.770 -14.097 1.00 0.00 H new ATOM 0 HD2 TYR A 14 12.551 5.640 -10.890 1.00 0.00 H new ATOM 0 HE1 TYR A 14 13.324 4.425 -15.657 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.558 7.300 -12.445 1.00 0.00 H new ATOM 0 HH TYR A 14 14.243 7.722 -14.515 1.00 0.00 H new ATOM 202 N GLN A 15 8.974 2.245 -9.841 1.00 0.00 N ATOM 203 CA GLN A 15 8.213 1.510 -8.823 1.00 0.00 C ATOM 204 C GLN A 15 6.853 1.056 -9.363 1.00 0.00 C ATOM 205 O GLN A 15 6.405 -0.044 -9.044 1.00 0.00 O ATOM 206 CB GLN A 15 8.024 2.380 -7.568 1.00 0.00 C ATOM 207 CG GLN A 15 9.335 2.873 -6.934 1.00 0.00 C ATOM 208 CD GLN A 15 10.228 1.728 -6.459 1.00 0.00 C ATOM 209 OE1 GLN A 15 11.218 1.370 -7.085 1.00 0.00 O ATOM 210 NE2 GLN A 15 9.913 1.098 -5.346 1.00 0.00 N ATOM 0 H GLN A 15 8.839 3.255 -9.787 1.00 0.00 H new ATOM 0 HA GLN A 15 8.782 0.620 -8.557 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.413 3.244 -7.828 1.00 0.00 H new ATOM 0 HB3 GLN A 15 7.468 1.809 -6.825 1.00 0.00 H new ATOM 0 HG2 GLN A 15 9.880 3.476 -7.660 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.104 3.522 -6.089 1.00 0.00 H new ATOM 0 HE21 GLN A 15 9.092 1.384 -4.813 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.490 0.324 -5.017 1.00 0.00 H new ATOM 219 N LEU A 16 6.216 1.855 -10.227 1.00 0.00 N ATOM 220 CA LEU A 16 4.941 1.498 -10.854 1.00 0.00 C ATOM 221 C LEU A 16 5.051 0.285 -11.800 1.00 0.00 C ATOM 222 O LEU A 16 4.088 -0.473 -11.943 1.00 0.00 O ATOM 223 CB LEU A 16 4.333 2.730 -11.542 1.00 0.00 C ATOM 224 CG LEU A 16 3.950 3.887 -10.598 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.426 5.054 -11.430 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.866 3.515 -9.584 1.00 0.00 C ATOM 0 H LEU A 16 6.572 2.768 -10.510 1.00 0.00 H new ATOM 0 HA LEU A 16 4.261 1.175 -10.065 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.045 3.103 -12.278 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.443 2.419 -12.089 1.00 0.00 H new ATOM 0 HG LEU A 16 4.852 4.144 -10.042 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.152 5.877 -10.770 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.201 5.385 -12.121 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.550 4.734 -11.994 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.647 4.376 -8.953 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.962 3.213 -10.112 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.216 2.690 -8.963 1.00 0.00 H new ATOM 238 N GLU A 17 6.237 0.019 -12.358 1.00 0.00 N ATOM 239 CA GLU A 17 6.547 -1.236 -13.063 1.00 0.00 C ATOM 240 C GLU A 17 6.348 -2.497 -12.195 1.00 0.00 C ATOM 241 O GLU A 17 6.021 -3.553 -12.737 1.00 0.00 O ATOM 242 CB GLU A 17 7.992 -1.217 -13.594 1.00 0.00 C ATOM 243 CG GLU A 17 8.152 -0.343 -14.842 1.00 0.00 C ATOM 244 CD GLU A 17 9.585 -0.441 -15.403 1.00 0.00 C ATOM 245 OE1 GLU A 17 10.462 0.362 -14.999 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 9.846 -1.323 -16.257 1.00 0.00 O ATOM 0 H GLU A 17 7.019 0.674 -12.334 1.00 0.00 H new ATOM 0 HA GLU A 17 5.837 -1.293 -13.888 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.657 -0.852 -12.812 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.303 -2.236 -13.827 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.437 -0.655 -15.603 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.924 0.694 -14.596 1.00 0.00 H new ATOM 253 N ASN A 18 6.473 -2.412 -10.864 1.00 0.00 N ATOM 254 CA ASN A 18 6.285 -3.564 -9.968 1.00 0.00 C ATOM 255 C ASN A 18 4.808 -3.995 -9.874 1.00 0.00 C ATOM 256 O ASN A 18 4.519 -5.180 -9.690 1.00 0.00 O ATOM 257 CB ASN A 18 6.852 -3.238 -8.573 1.00 0.00 C ATOM 258 CG ASN A 18 8.339 -2.912 -8.558 1.00 0.00 C ATOM 259 OD1 ASN A 18 9.116 -3.314 -9.414 1.00 0.00 O ATOM 260 ND2 ASN A 18 8.797 -2.195 -7.555 1.00 0.00 N ATOM 0 H ASN A 18 6.707 -1.546 -10.378 1.00 0.00 H new ATOM 0 HA ASN A 18 6.831 -4.408 -10.390 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.303 -2.392 -8.160 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.672 -4.087 -7.914 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.792 -1.978 -7.495 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.157 -1.856 -6.837 1.00 0.00 H new ATOM 267 N TYR A 19 3.869 -3.056 -10.041 1.00 0.00 N ATOM 268 CA TYR A 19 2.427 -3.347 -10.108 1.00 0.00 C ATOM 269 C TYR A 19 1.986 -3.789 -11.518 1.00 0.00 C ATOM 270 O TYR A 19 1.034 -4.560 -11.656 1.00 0.00 O ATOM 271 CB TYR A 19 1.625 -2.131 -9.619 1.00 0.00 C ATOM 272 CG TYR A 19 2.113 -1.547 -8.302 1.00 0.00 C ATOM 273 CD1 TYR A 19 1.995 -2.265 -7.096 1.00 0.00 C ATOM 274 CD2 TYR A 19 2.696 -0.269 -8.297 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.476 -1.707 -5.892 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.214 0.277 -7.109 1.00 0.00 C ATOM 277 CZ TYR A 19 3.106 -0.440 -5.901 1.00 0.00 C ATOM 278 OH TYR A 19 3.585 0.119 -4.759 1.00 0.00 O ATOM 0 H TYR A 19 4.088 -2.064 -10.134 1.00 0.00 H new ATOM 0 HA TYR A 19 2.222 -4.189 -9.448 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.663 -1.355 -10.383 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.580 -2.420 -9.510 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.536 -3.243 -7.093 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.747 0.299 -9.214 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.363 -2.247 -4.964 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.694 1.244 -7.123 1.00 0.00 H new ATOM 0 HH TYR A 19 3.379 -0.463 -3.998 1.00 0.00 H new ATOM 288 N CYS A 20 2.704 -3.354 -12.562 1.00 0.00 N ATOM 289 CA CYS A 20 2.542 -3.830 -13.942 1.00 0.00 C ATOM 290 C CYS A 20 3.039 -5.282 -14.130 1.00 0.00 C ATOM 291 O CYS A 20 2.388 -6.073 -14.814 1.00 0.00 O ATOM 292 CB CYS A 20 3.308 -2.866 -14.861 1.00 0.00 C ATOM 293 SG CYS A 20 3.431 -3.338 -16.607 1.00 0.00 S ATOM 0 H CYS A 20 3.431 -2.645 -12.468 1.00 0.00 H new ATOM 0 HA CYS A 20 1.481 -3.844 -14.193 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.829 -1.888 -14.805 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.318 -2.749 -14.467 1.00 0.00 H new ATOM 298 N ASN A 21 4.178 -5.636 -13.518 1.00 0.00 N ATOM 299 CA ASN A 21 4.861 -6.927 -13.661 1.00 0.00 C ATOM 300 C ASN A 21 5.207 -7.540 -12.288 1.00 0.00 C ATOM 301 O ASN A 21 6.201 -7.170 -11.647 1.00 0.00 O ATOM 302 CB ASN A 21 6.101 -6.716 -14.556 1.00 0.00 C ATOM 303 CG ASN A 21 6.833 -8.003 -14.916 1.00 0.00 C ATOM 304 OD1 ASN A 21 6.472 -9.106 -14.528 1.00 0.00 O ATOM 305 ND2 ASN A 21 7.903 -7.899 -15.671 1.00 0.00 N ATOM 0 H ASN A 21 4.667 -5.004 -12.884 1.00 0.00 H new ATOM 0 HA ASN A 21 4.202 -7.652 -14.139 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.792 -6.217 -15.475 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.794 -6.046 -14.047 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.427 -8.735 -15.930 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.209 -6.983 -15.998 1.00 0.00 H new ATOM 313 N PHE B 1 8.168 11.796 -17.111 1.00 0.00 N ATOM 314 CA PHE B 1 7.640 11.515 -15.774 1.00 0.00 C ATOM 315 C PHE B 1 8.396 12.305 -14.688 1.00 0.00 C ATOM 316 O PHE B 1 9.604 12.536 -14.810 1.00 0.00 O ATOM 317 CB PHE B 1 7.725 10.001 -15.506 1.00 0.00 C ATOM 318 CG PHE B 1 6.741 9.465 -14.478 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.014 9.562 -13.098 1.00 0.00 C ATOM 320 CD2 PHE B 1 5.552 8.843 -14.905 1.00 0.00 C ATOM 321 CE1 PHE B 1 6.089 9.073 -12.157 1.00 0.00 C ATOM 322 CE2 PHE B 1 4.643 8.325 -13.965 1.00 0.00 C ATOM 323 CZ PHE B 1 4.909 8.446 -12.591 1.00 0.00 C ATOM 0 H1 PHE B 1 7.478 12.362 -17.645 1.00 0.00 H new ATOM 0 H2 PHE B 1 9.060 12.325 -17.028 1.00 0.00 H new ATOM 0 H3 PHE B 1 8.342 10.901 -17.611 1.00 0.00 H new ATOM 0 HA PHE B 1 6.599 11.835 -15.735 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.566 9.473 -16.446 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.736 9.764 -15.175 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.936 10.013 -12.762 1.00 0.00 H new ATOM 0 HD2 PHE B 1 5.337 8.763 -15.960 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.286 9.180 -11.101 1.00 0.00 H new ATOM 0 HE2 PHE B 1 3.741 7.834 -14.299 1.00 0.00 H new ATOM 0 HZ PHE B 1 4.207 8.057 -11.869 1.00 0.00 H new ATOM 333 N VAL B 2 7.707 12.671 -13.602 1.00 0.00 N ATOM 334 CA VAL B 2 8.305 13.232 -12.373 1.00 0.00 C ATOM 335 C VAL B 2 7.714 12.570 -11.125 1.00 0.00 C ATOM 336 O VAL B 2 6.513 12.285 -11.070 1.00 0.00 O ATOM 337 CB VAL B 2 8.182 14.770 -12.286 1.00 0.00 C ATOM 338 CG1 VAL B 2 9.000 15.464 -13.382 1.00 0.00 C ATOM 339 CG2 VAL B 2 6.738 15.288 -12.361 1.00 0.00 C ATOM 0 H VAL B 2 6.692 12.586 -13.546 1.00 0.00 H new ATOM 0 HA VAL B 2 9.371 13.008 -12.421 1.00 0.00 H new ATOM 0 HB VAL B 2 8.576 15.017 -11.300 1.00 0.00 H new ATOM 0 HG11 VAL B 2 8.889 16.544 -13.290 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.051 15.196 -13.276 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.641 15.145 -14.361 1.00 0.00 H new ATOM 0 HG21 VAL B 2 6.738 16.376 -12.293 1.00 0.00 H new ATOM 0 HG22 VAL B 2 6.291 14.983 -13.307 1.00 0.00 H new ATOM 0 HG23 VAL B 2 6.159 14.873 -11.536 1.00 0.00 H new ATOM 349 N ASN B 3 8.552 12.328 -10.114 1.00 0.00 N ATOM 350 CA ASN B 3 8.136 11.768 -8.825 1.00 0.00 C ATOM 351 C ASN B 3 7.055 12.607 -8.132 1.00 0.00 C ATOM 352 O ASN B 3 7.122 13.839 -8.111 1.00 0.00 O ATOM 353 CB ASN B 3 9.331 11.603 -7.876 1.00 0.00 C ATOM 354 CG ASN B 3 10.184 12.854 -7.718 1.00 0.00 C ATOM 355 OD1 ASN B 3 10.985 13.196 -8.578 1.00 0.00 O ATOM 356 ND2 ASN B 3 10.052 13.580 -6.629 1.00 0.00 N ATOM 0 H ASN B 3 9.553 12.518 -10.168 1.00 0.00 H new ATOM 0 HA ASN B 3 7.710 10.790 -9.052 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.962 11.303 -6.895 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.961 10.792 -8.242 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.615 14.422 -6.506 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.387 13.301 -5.908 1.00 0.00 H new ATOM 363 N GLN B 4 6.084 11.917 -7.535 1.00 0.00 N ATOM 364 CA GLN B 4 4.955 12.489 -6.815 1.00 0.00 C ATOM 365 C GLN B 4 4.197 11.390 -6.057 1.00 0.00 C ATOM 366 O GLN B 4 4.229 10.208 -6.403 1.00 0.00 O ATOM 367 CB GLN B 4 4.022 13.236 -7.795 1.00 0.00 C ATOM 368 CG GLN B 4 3.420 12.358 -8.906 1.00 0.00 C ATOM 369 CD GLN B 4 2.969 13.185 -10.106 1.00 0.00 C ATOM 370 OE1 GLN B 4 1.872 13.728 -10.151 1.00 0.00 O ATOM 371 NE2 GLN B 4 3.798 13.327 -11.118 1.00 0.00 N ATOM 0 H GLN B 4 6.065 10.897 -7.543 1.00 0.00 H new ATOM 0 HA GLN B 4 5.325 13.208 -6.085 1.00 0.00 H new ATOM 0 HB2 GLN B 4 3.209 13.688 -7.227 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.580 14.051 -8.257 1.00 0.00 H new ATOM 0 HG2 GLN B 4 4.159 11.624 -9.228 1.00 0.00 H new ATOM 0 HG3 GLN B 4 2.571 11.802 -8.509 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.715 12.880 -11.093 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.524 13.884 -11.927 1.00 0.00 H new ATOM 380 N HIS B 5 3.479 11.799 -5.021 1.00 0.00 N ATOM 381 CA HIS B 5 2.357 11.040 -4.450 1.00 0.00 C ATOM 382 C HIS B 5 1.237 10.897 -5.500 1.00 0.00 C ATOM 383 O HIS B 5 0.968 11.840 -6.249 1.00 0.00 O ATOM 384 CB HIS B 5 1.827 11.745 -3.191 1.00 0.00 C ATOM 385 CG HIS B 5 2.863 12.053 -2.134 1.00 0.00 C ATOM 386 ND1 HIS B 5 2.962 11.440 -0.880 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.820 13.024 -2.222 1.00 0.00 C ATOM 388 CE1 HIS B 5 3.973 12.058 -0.246 1.00 0.00 C ATOM 389 NE2 HIS B 5 4.498 13.019 -1.023 1.00 0.00 N ATOM 0 H HIS B 5 3.656 12.681 -4.540 1.00 0.00 H new ATOM 0 HA HIS B 5 2.704 10.046 -4.168 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.351 12.678 -3.491 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.052 11.121 -2.745 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.008 13.670 -3.067 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.315 11.816 0.749 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.267 13.639 -0.769 1.00 0.00 H new ATOM 397 N LEU B 6 0.581 9.736 -5.568 1.00 0.00 N ATOM 398 CA LEU B 6 -0.403 9.381 -6.603 1.00 0.00 C ATOM 399 C LEU B 6 -1.620 8.665 -6.004 1.00 0.00 C ATOM 400 O LEU B 6 -1.470 7.724 -5.226 1.00 0.00 O ATOM 401 CB LEU B 6 0.264 8.474 -7.657 1.00 0.00 C ATOM 402 CG LEU B 6 1.244 9.173 -8.609 1.00 0.00 C ATOM 403 CD1 LEU B 6 2.044 8.126 -9.383 1.00 0.00 C ATOM 404 CD2 LEU B 6 0.519 10.062 -9.622 1.00 0.00 C ATOM 0 H LEU B 6 0.722 8.992 -4.885 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.752 10.303 -7.068 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.796 7.676 -7.139 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.518 8.002 -8.252 1.00 0.00 H new ATOM 0 HG LEU B 6 1.899 9.796 -7.999 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.739 8.625 -10.058 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.602 7.504 -8.683 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.363 7.501 -9.961 1.00 0.00 H new ATOM 0 HD21 LEU B 6 1.249 10.538 -10.277 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.161 9.454 -10.219 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -0.048 10.828 -9.093 1.00 0.00 H new ATOM 416 N CYS B 7 -2.821 9.072 -6.428 1.00 0.00 N ATOM 417 CA CYS B 7 -4.103 8.514 -5.994 1.00 0.00 C ATOM 418 C CYS B 7 -5.110 8.374 -7.150 1.00 0.00 C ATOM 419 O CYS B 7 -5.005 9.068 -8.163 1.00 0.00 O ATOM 420 CB CYS B 7 -4.690 9.427 -4.910 1.00 0.00 C ATOM 421 SG CYS B 7 -3.844 9.411 -3.309 1.00 0.00 S ATOM 0 H CYS B 7 -2.929 9.826 -7.107 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.921 7.511 -5.608 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.691 10.450 -5.287 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.731 9.145 -4.751 1.00 0.00 H new ATOM 426 N GLY B 8 -6.108 7.499 -6.981 1.00 0.00 N ATOM 427 CA GLY B 8 -7.289 7.403 -7.851 1.00 0.00 C ATOM 428 C GLY B 8 -6.967 7.259 -9.343 1.00 0.00 C ATOM 429 O GLY B 8 -6.118 6.457 -9.739 1.00 0.00 O ATOM 0 H GLY B 8 -6.118 6.822 -6.218 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -7.888 6.548 -7.537 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.903 8.292 -7.709 1.00 0.00 H new ATOM 433 N SER B 9 -7.626 8.064 -10.177 1.00 0.00 N ATOM 434 CA SER B 9 -7.413 8.097 -11.632 1.00 0.00 C ATOM 435 C SER B 9 -5.967 8.422 -12.029 1.00 0.00 C ATOM 436 O SER B 9 -5.457 7.834 -12.981 1.00 0.00 O ATOM 437 CB SER B 9 -8.371 9.108 -12.273 1.00 0.00 C ATOM 438 OG SER B 9 -8.264 10.379 -11.646 1.00 0.00 O ATOM 0 H SER B 9 -8.336 8.724 -9.859 1.00 0.00 H new ATOM 0 HA SER B 9 -7.618 7.092 -12.002 1.00 0.00 H new ATOM 0 HB2 SER B 9 -8.148 9.203 -13.336 1.00 0.00 H new ATOM 0 HB3 SER B 9 -9.396 8.744 -12.194 1.00 0.00 H new ATOM 0 HG SER B 9 -8.883 11.007 -12.073 1.00 0.00 H new ATOM 444 N HIS B 10 -5.262 9.276 -11.276 1.00 0.00 N ATOM 445 CA HIS B 10 -3.853 9.613 -11.536 1.00 0.00 C ATOM 446 C HIS B 10 -2.922 8.424 -11.273 1.00 0.00 C ATOM 447 O HIS B 10 -2.001 8.184 -12.049 1.00 0.00 O ATOM 448 CB HIS B 10 -3.436 10.841 -10.709 1.00 0.00 C ATOM 449 CG HIS B 10 -3.969 12.146 -11.251 1.00 0.00 C ATOM 450 ND1 HIS B 10 -3.194 13.164 -11.819 1.00 0.00 N ATOM 451 CD2 HIS B 10 -5.280 12.527 -11.281 1.00 0.00 C ATOM 452 CE1 HIS B 10 -4.056 14.132 -12.176 1.00 0.00 C ATOM 453 NE2 HIS B 10 -5.315 13.775 -11.865 1.00 0.00 N ATOM 0 H HIS B 10 -5.653 9.756 -10.465 1.00 0.00 H new ATOM 0 HA HIS B 10 -3.759 9.859 -12.594 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -3.785 10.714 -9.684 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -2.348 10.891 -10.671 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -6.125 11.961 -10.918 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -3.777 15.064 -12.646 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -6.153 14.333 -12.033 1.00 0.00 H new ATOM 461 N LEU B 11 -3.191 7.640 -10.224 1.00 0.00 N ATOM 462 CA LEU B 11 -2.452 6.413 -9.898 1.00 0.00 C ATOM 463 C LEU B 11 -2.663 5.317 -10.955 1.00 0.00 C ATOM 464 O LEU B 11 -1.700 4.678 -11.382 1.00 0.00 O ATOM 465 CB LEU B 11 -2.901 5.964 -8.496 1.00 0.00 C ATOM 466 CG LEU B 11 -2.199 4.736 -7.893 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.697 4.963 -7.734 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.803 4.438 -6.520 1.00 0.00 C ATOM 0 H LEU B 11 -3.942 7.843 -9.565 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.380 6.608 -9.900 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.763 6.802 -7.813 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.970 5.757 -8.534 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.346 3.897 -8.573 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.238 4.072 -7.305 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.254 5.165 -8.709 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.525 5.813 -7.074 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.310 3.568 -6.087 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.662 5.298 -5.866 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.868 4.235 -6.628 1.00 0.00 H new ATOM 480 N VAL B 12 -3.904 5.146 -11.423 1.00 0.00 N ATOM 481 CA VAL B 12 -4.249 4.202 -12.502 1.00 0.00 C ATOM 482 C VAL B 12 -3.611 4.623 -13.825 1.00 0.00 C ATOM 483 O VAL B 12 -2.971 3.803 -14.480 1.00 0.00 O ATOM 484 CB VAL B 12 -5.779 4.055 -12.642 1.00 0.00 C ATOM 485 CG1 VAL B 12 -6.183 3.175 -13.833 1.00 0.00 C ATOM 486 CG2 VAL B 12 -6.373 3.413 -11.384 1.00 0.00 C ATOM 0 H VAL B 12 -4.707 5.661 -11.063 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.845 3.226 -12.234 1.00 0.00 H new ATOM 0 HB VAL B 12 -6.162 5.064 -12.795 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -7.270 3.107 -13.883 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.804 3.615 -14.756 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.762 2.177 -13.708 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -7.453 3.317 -11.500 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.934 2.426 -11.237 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -6.155 4.039 -10.519 1.00 0.00 H new ATOM 496 N GLU B 13 -3.714 5.895 -14.212 1.00 0.00 N ATOM 497 CA GLU B 13 -3.119 6.398 -15.459 1.00 0.00 C ATOM 498 C GLU B 13 -1.586 6.327 -15.444 1.00 0.00 C ATOM 499 O GLU B 13 -0.987 5.937 -16.445 1.00 0.00 O ATOM 500 CB GLU B 13 -3.593 7.831 -15.754 1.00 0.00 C ATOM 501 CG GLU B 13 -5.024 7.852 -16.310 1.00 0.00 C ATOM 502 CD GLU B 13 -5.492 9.289 -16.616 1.00 0.00 C ATOM 503 OE1 GLU B 13 -4.982 9.903 -17.586 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 -6.393 9.811 -15.914 1.00 0.00 O ATOM 0 H GLU B 13 -4.210 6.606 -13.675 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.463 5.744 -16.260 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.549 8.424 -14.841 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -2.917 8.298 -16.471 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.071 7.252 -17.219 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.702 7.393 -15.590 1.00 0.00 H new ATOM 511 N ALA B 14 -0.933 6.624 -14.315 1.00 0.00 N ATOM 512 CA ALA B 14 0.526 6.586 -14.220 1.00 0.00 C ATOM 513 C ALA B 14 1.107 5.172 -14.406 1.00 0.00 C ATOM 514 O ALA B 14 2.151 5.017 -15.047 1.00 0.00 O ATOM 515 CB ALA B 14 0.938 7.172 -12.870 1.00 0.00 C ATOM 0 H ALA B 14 -1.399 6.895 -13.449 1.00 0.00 H new ATOM 0 HA ALA B 14 0.936 7.181 -15.036 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.024 7.152 -12.781 1.00 0.00 H new ATOM 0 HB2 ALA B 14 0.587 8.201 -12.798 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.497 6.581 -12.067 1.00 0.00 H new ATOM 521 N LEU B 15 0.427 4.135 -13.897 1.00 0.00 N ATOM 522 CA LEU B 15 0.876 2.747 -14.052 1.00 0.00 C ATOM 523 C LEU B 15 0.480 2.198 -15.429 1.00 0.00 C ATOM 524 O LEU B 15 1.260 1.493 -16.057 1.00 0.00 O ATOM 525 CB LEU B 15 0.442 1.889 -12.843 1.00 0.00 C ATOM 526 CG LEU B 15 -1.014 1.380 -12.808 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.223 0.091 -13.613 1.00 0.00 C ATOM 528 CD2 LEU B 15 -1.425 1.068 -11.370 1.00 0.00 C ATOM 0 H LEU B 15 -0.441 4.234 -13.371 1.00 0.00 H new ATOM 0 HA LEU B 15 1.965 2.705 -14.040 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.101 1.022 -12.794 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.615 2.473 -11.939 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.614 2.177 -13.247 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.268 -0.214 -13.547 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.961 0.267 -14.656 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.589 -0.698 -13.208 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.454 0.709 -11.355 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.767 0.300 -10.962 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.347 1.971 -10.765 1.00 0.00 H new ATOM 540 N TYR B 16 -0.683 2.589 -15.955 1.00 0.00 N ATOM 541 CA TYR B 16 -1.123 2.272 -17.317 1.00 0.00 C ATOM 542 C TYR B 16 -0.158 2.820 -18.384 1.00 0.00 C ATOM 543 O TYR B 16 0.132 2.125 -19.362 1.00 0.00 O ATOM 544 CB TYR B 16 -2.546 2.833 -17.468 1.00 0.00 C ATOM 545 CG TYR B 16 -3.027 3.071 -18.881 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.789 4.323 -19.478 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.735 2.074 -19.575 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.230 4.572 -20.791 1.00 0.00 C ATOM 549 CE2 TYR B 16 -4.195 2.327 -20.881 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.929 3.569 -21.502 1.00 0.00 C ATOM 551 OH TYR B 16 -4.341 3.803 -22.778 1.00 0.00 O ATOM 0 H TYR B 16 -1.360 3.147 -15.435 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.124 1.194 -17.475 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.238 2.145 -16.983 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.601 3.776 -16.925 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.268 5.093 -18.928 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.925 1.119 -19.108 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.035 5.528 -21.255 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.753 1.569 -21.411 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.805 3.011 -23.122 1.00 0.00 H new ATOM 561 N LEU B 17 0.404 4.015 -18.169 1.00 0.00 N ATOM 562 CA LEU B 17 1.351 4.653 -19.091 1.00 0.00 C ATOM 563 C LEU B 17 2.696 3.916 -19.128 1.00 0.00 C ATOM 564 O LEU B 17 3.210 3.637 -20.212 1.00 0.00 O ATOM 565 CB LEU B 17 1.553 6.126 -18.689 1.00 0.00 C ATOM 566 CG LEU B 17 0.427 7.074 -19.147 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.587 8.432 -18.464 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.442 7.303 -20.661 1.00 0.00 C ATOM 0 H LEU B 17 0.211 4.574 -17.338 1.00 0.00 H new ATOM 0 HA LEU B 17 0.930 4.605 -20.095 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.641 6.185 -17.604 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.498 6.477 -19.105 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.517 6.602 -18.874 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.211 9.100 -18.790 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.534 8.304 -17.383 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.552 8.862 -18.731 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.369 7.977 -20.935 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.395 7.745 -20.953 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.311 6.350 -21.174 1.00 0.00 H new ATOM 580 N VAL B 18 3.246 3.555 -17.963 1.00 0.00 N ATOM 581 CA VAL B 18 4.515 2.805 -17.884 1.00 0.00 C ATOM 582 C VAL B 18 4.357 1.331 -18.291 1.00 0.00 C ATOM 583 O VAL B 18 5.285 0.738 -18.844 1.00 0.00 O ATOM 584 CB VAL B 18 5.156 2.990 -16.496 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.489 2.184 -15.387 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.633 2.615 -16.495 1.00 0.00 C ATOM 0 H VAL B 18 2.833 3.769 -17.055 1.00 0.00 H new ATOM 0 HA VAL B 18 5.204 3.222 -18.619 1.00 0.00 H new ATOM 0 HB VAL B 18 5.019 4.052 -16.290 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.001 2.371 -14.443 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.444 2.482 -15.299 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.544 1.122 -15.625 1.00 0.00 H new ATOM 0 HG21 VAL B 18 7.045 2.761 -15.496 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.743 1.570 -16.784 1.00 0.00 H new ATOM 0 HG23 VAL B 18 7.169 3.246 -17.204 1.00 0.00 H new ATOM 596 N CYS B 19 3.168 0.750 -18.090 1.00 0.00 N ATOM 597 CA CYS B 19 2.829 -0.613 -18.527 1.00 0.00 C ATOM 598 C CYS B 19 2.523 -0.710 -20.030 1.00 0.00 C ATOM 599 O CYS B 19 2.636 -1.783 -20.630 1.00 0.00 O ATOM 600 CB CYS B 19 1.676 -1.136 -17.661 1.00 0.00 C ATOM 601 SG CYS B 19 1.609 -2.929 -17.421 1.00 0.00 S ATOM 0 H CYS B 19 2.400 1.221 -17.611 1.00 0.00 H new ATOM 0 HA CYS B 19 3.704 -1.248 -18.386 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.740 -0.661 -16.682 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.736 -0.815 -18.111 1.00 0.00 H new ATOM 606 N GLY B 20 2.168 0.417 -20.650 1.00 0.00 N ATOM 607 CA GLY B 20 1.961 0.530 -22.093 1.00 0.00 C ATOM 608 C GLY B 20 0.670 -0.132 -22.580 1.00 0.00 C ATOM 609 O GLY B 20 0.608 -0.575 -23.726 1.00 0.00 O ATOM 0 H GLY B 20 2.014 1.294 -20.152 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.945 1.585 -22.368 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.808 0.079 -22.610 1.00 0.00 H new