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: A 12 SER OG : rot 180:sc= 0.289 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.668 K(o=1,f=-2.7!) USER MOD Set 1.3: B 3 ASN : amide:sc= 0.0481 X(o=1,f=0.66) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.766 K(o=0.77,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : B 1 PHE N :NH3+ 136:sc= 0.0113 (180deg=0) USER MOD Single : B 4 GLN : amide:sc= 0.876 K(o=0.88,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.68 X(o=-0.68,f=-0.55) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc=-0.00664 X(o=-0.0066,f=-0.0066) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -1.030 -0.899 -3.587 1.00 0.00 N ATOM 11 CA ILE A 2 -0.715 0.227 -4.493 1.00 0.00 C ATOM 12 C ILE A 2 -1.167 1.609 -3.976 1.00 0.00 C ATOM 13 O ILE A 2 -0.403 2.573 -4.056 1.00 0.00 O ATOM 14 CB ILE A 2 -1.262 -0.112 -5.910 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.989 0.940 -7.002 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.780 -0.383 -5.930 1.00 0.00 C ATOM 17 CD1 ILE A 2 0.476 1.328 -7.200 1.00 0.00 C ATOM 0 HA ILE A 2 0.369 0.333 -4.540 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.696 -1.013 -6.145 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.376 0.563 -7.948 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.555 1.840 -6.762 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.095 -0.613 -6.948 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.007 -1.228 -5.280 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.312 0.500 -5.576 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.551 2.073 -7.992 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.871 1.742 -6.273 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.052 0.445 -7.477 1.00 0.00 H new ATOM 29 N VAL A 3 -2.363 1.720 -3.385 1.00 0.00 N ATOM 30 CA VAL A 3 -2.930 3.005 -2.921 1.00 0.00 C ATOM 31 C VAL A 3 -2.189 3.526 -1.693 1.00 0.00 C ATOM 32 O VAL A 3 -1.658 4.631 -1.686 1.00 0.00 O ATOM 33 CB VAL A 3 -4.436 2.888 -2.602 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.062 4.278 -2.441 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.209 2.119 -3.674 1.00 0.00 C ATOM 0 H VAL A 3 -2.972 0.921 -3.212 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.805 3.713 -3.740 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.508 2.330 -1.668 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.124 4.175 -2.217 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.568 4.807 -1.626 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.940 4.841 -3.366 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.262 2.068 -3.397 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.110 2.631 -4.631 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.807 1.109 -3.759 1.00 0.00 H new ATOM 45 N GLU A 4 -2.102 2.699 -0.659 1.00 0.00 N ATOM 46 CA GLU A 4 -1.446 3.007 0.619 1.00 0.00 C ATOM 47 C GLU A 4 0.087 3.144 0.520 1.00 0.00 C ATOM 48 O GLU A 4 0.718 3.582 1.482 1.00 0.00 O ATOM 49 CB GLU A 4 -1.841 1.950 1.665 1.00 0.00 C ATOM 50 CG GLU A 4 -1.391 0.547 1.231 1.00 0.00 C ATOM 51 CD GLU A 4 -1.637 -0.567 2.266 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.291 -0.346 3.315 1.00 0.00 O1- ATOM 53 OE2 GLU A 4 -1.169 -1.702 2.002 1.00 0.00 O ATOM 0 H GLU A 4 -2.499 1.760 -0.681 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.800 3.990 0.929 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.390 2.199 2.626 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.922 1.961 1.807 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.909 0.285 0.308 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.326 0.579 1.001 1.00 0.00 H new ATOM 60 N GLN A 5 0.688 2.793 -0.623 1.00 0.00 N ATOM 61 CA GLN A 5 2.108 3.008 -0.922 1.00 0.00 C ATOM 62 C GLN A 5 2.341 4.267 -1.777 1.00 0.00 C ATOM 63 O GLN A 5 3.249 5.039 -1.467 1.00 0.00 O ATOM 64 CB GLN A 5 2.697 1.743 -1.569 1.00 0.00 C ATOM 65 CG GLN A 5 2.872 0.631 -0.517 1.00 0.00 C ATOM 66 CD GLN A 5 3.379 -0.681 -1.109 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.638 -1.642 -1.287 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.658 -0.797 -1.399 1.00 0.00 N ATOM 0 H GLN A 5 0.186 2.339 -1.386 1.00 0.00 H new ATOM 0 HA GLN A 5 2.634 3.192 0.015 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.041 1.396 -2.367 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.659 1.975 -2.025 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.570 0.970 0.249 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.917 0.454 -0.022 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.287 -0.007 -1.257 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.020 -1.677 -1.766 1.00 0.00 H new ATOM 77 N CYS A 6 1.518 4.518 -2.805 1.00 0.00 N ATOM 78 CA CYS A 6 1.716 5.640 -3.737 1.00 0.00 C ATOM 79 C CYS A 6 0.861 6.898 -3.472 1.00 0.00 C ATOM 80 O CYS A 6 1.151 7.948 -4.049 1.00 0.00 O ATOM 81 CB CYS A 6 1.554 5.132 -5.174 1.00 0.00 C ATOM 82 SG CYS A 6 2.734 3.844 -5.670 1.00 0.00 S ATOM 0 H CYS A 6 0.697 3.950 -3.015 1.00 0.00 H new ATOM 0 HA CYS A 6 2.732 5.997 -3.567 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.543 4.743 -5.294 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.654 5.977 -5.855 1.00 0.00 H new ATOM 87 N CYS A 7 -0.153 6.843 -2.597 1.00 0.00 N ATOM 88 CA CYS A 7 -0.948 8.031 -2.224 1.00 0.00 C ATOM 89 C CYS A 7 -0.372 8.770 -0.998 1.00 0.00 C ATOM 90 O CYS A 7 -0.558 9.979 -0.848 1.00 0.00 O ATOM 91 CB CYS A 7 -2.418 7.617 -2.034 1.00 0.00 C ATOM 92 SG CYS A 7 -3.610 8.962 -1.767 1.00 0.00 S ATOM 0 H CYS A 7 -0.446 5.985 -2.130 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.895 8.756 -3.036 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.730 7.054 -2.913 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.474 6.937 -1.184 1.00 0.00 H new ATOM 97 N THR A 8 0.371 8.062 -0.138 1.00 0.00 N ATOM 98 CA THR A 8 1.035 8.625 1.056 1.00 0.00 C ATOM 99 C THR A 8 2.362 9.339 0.736 1.00 0.00 C ATOM 100 O THR A 8 2.711 10.332 1.383 1.00 0.00 O ATOM 101 CB THR A 8 1.194 7.539 2.133 1.00 0.00 C ATOM 102 OG1 THR A 8 1.717 8.080 3.327 1.00 0.00 O ATOM 103 CG2 THR A 8 2.093 6.388 1.692 1.00 0.00 C ATOM 0 H THR A 8 0.534 7.061 -0.250 1.00 0.00 H new ATOM 0 HA THR A 8 0.388 9.408 1.452 1.00 0.00 H new ATOM 0 HB THR A 8 0.191 7.147 2.301 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.807 7.370 3.996 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.165 5.655 2.495 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.670 5.915 0.806 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.087 6.771 1.460 1.00 0.00 H new ATOM 111 N SER A 9 3.085 8.878 -0.292 1.00 0.00 N ATOM 112 CA SER A 9 4.346 9.458 -0.784 1.00 0.00 C ATOM 113 C SER A 9 4.562 9.161 -2.279 1.00 0.00 C ATOM 114 O SER A 9 3.839 8.358 -2.874 1.00 0.00 O ATOM 115 CB SER A 9 5.531 8.950 0.053 1.00 0.00 C ATOM 116 OG SER A 9 5.668 7.539 -0.020 1.00 0.00 O ATOM 0 H SER A 9 2.798 8.058 -0.827 1.00 0.00 H new ATOM 0 HA SER A 9 4.281 10.541 -0.675 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.450 9.422 -0.296 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.394 9.248 1.093 1.00 0.00 H new ATOM 0 HG SER A 9 6.433 7.256 0.524 1.00 0.00 H new ATOM 122 N ILE A 10 5.547 9.817 -2.905 1.00 0.00 N ATOM 123 CA ILE A 10 5.857 9.680 -4.341 1.00 0.00 C ATOM 124 C ILE A 10 6.183 8.225 -4.723 1.00 0.00 C ATOM 125 O ILE A 10 6.939 7.544 -4.023 1.00 0.00 O ATOM 126 CB ILE A 10 7.017 10.633 -4.735 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.557 12.097 -4.561 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.518 10.389 -6.172 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.577 13.173 -4.951 1.00 0.00 C ATOM 0 H ILE A 10 6.164 10.470 -2.423 1.00 0.00 H new ATOM 0 HA ILE A 10 4.966 9.964 -4.901 1.00 0.00 H new ATOM 0 HB ILE A 10 7.859 10.428 -4.074 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.656 12.247 -5.155 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.280 12.248 -3.518 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.329 11.082 -6.397 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.880 9.365 -6.262 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.700 10.548 -6.874 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.145 14.160 -4.787 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.473 13.063 -4.340 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.839 13.062 -6.003 1.00 0.00 H new ATOM 141 N CYS A 11 5.682 7.791 -5.885 1.00 0.00 N ATOM 142 CA CYS A 11 6.127 6.577 -6.575 1.00 0.00 C ATOM 143 C CYS A 11 6.835 6.909 -7.897 1.00 0.00 C ATOM 144 O CYS A 11 6.362 7.730 -8.689 1.00 0.00 O ATOM 145 CB CYS A 11 4.948 5.619 -6.772 1.00 0.00 C ATOM 146 SG CYS A 11 4.553 4.668 -5.282 1.00 0.00 S ATOM 0 H CYS A 11 4.940 8.285 -6.382 1.00 0.00 H new ATOM 0 HA CYS A 11 6.864 6.072 -5.951 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.070 6.189 -7.076 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.178 4.931 -7.585 1.00 0.00 H new ATOM 151 N SER A 12 7.968 6.244 -8.136 1.00 0.00 N ATOM 152 CA SER A 12 8.753 6.327 -9.374 1.00 0.00 C ATOM 153 C SER A 12 8.261 5.350 -10.444 1.00 0.00 C ATOM 154 O SER A 12 7.568 4.376 -10.142 1.00 0.00 O ATOM 155 CB SER A 12 10.242 6.073 -9.091 1.00 0.00 C ATOM 156 OG SER A 12 10.755 6.998 -8.147 1.00 0.00 O ATOM 0 H SER A 12 8.380 5.611 -7.451 1.00 0.00 H new ATOM 0 HA SER A 12 8.621 7.338 -9.760 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.375 5.058 -8.717 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.808 6.147 -10.020 1.00 0.00 H new ATOM 0 HG SER A 12 11.703 6.810 -7.987 1.00 0.00 H new ATOM 162 N LEU A 13 8.708 5.552 -11.689 1.00 0.00 N ATOM 163 CA LEU A 13 8.523 4.616 -12.811 1.00 0.00 C ATOM 164 C LEU A 13 8.880 3.179 -12.395 1.00 0.00 C ATOM 165 O LEU A 13 8.084 2.247 -12.499 1.00 0.00 O ATOM 166 CB LEU A 13 9.452 5.027 -13.979 1.00 0.00 C ATOM 167 CG LEU A 13 9.044 6.303 -14.725 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.387 7.608 -13.998 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.723 6.363 -16.092 1.00 0.00 C ATOM 0 H LEU A 13 9.222 6.392 -11.954 1.00 0.00 H new ATOM 0 HA LEU A 13 7.477 4.652 -13.114 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.461 5.161 -13.589 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.494 4.206 -14.694 1.00 0.00 H new ATOM 0 HG LEU A 13 7.959 6.235 -14.802 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.062 8.456 -14.600 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.879 7.632 -13.034 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.464 7.666 -13.842 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.422 7.275 -16.608 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.805 6.360 -15.961 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.427 5.497 -16.684 1.00 0.00 H new ATOM 181 N TYR A 14 10.076 3.071 -11.821 1.00 0.00 N ATOM 182 CA TYR A 14 10.712 1.844 -11.329 1.00 0.00 C ATOM 183 C TYR A 14 9.928 1.121 -10.217 1.00 0.00 C ATOM 184 O TYR A 14 10.135 -0.072 -9.992 1.00 0.00 O ATOM 185 CB TYR A 14 12.109 2.214 -10.809 1.00 0.00 C ATOM 186 CG TYR A 14 12.936 3.058 -11.765 1.00 0.00 C ATOM 187 CD1 TYR A 14 13.357 2.521 -12.998 1.00 0.00 C ATOM 188 CD2 TYR A 14 13.244 4.395 -11.440 1.00 0.00 C ATOM 189 CE1 TYR A 14 14.083 3.317 -13.905 1.00 0.00 C ATOM 190 CE2 TYR A 14 13.969 5.194 -12.346 1.00 0.00 C ATOM 191 CZ TYR A 14 14.390 4.657 -13.582 1.00 0.00 C ATOM 192 OH TYR A 14 15.092 5.421 -14.466 1.00 0.00 O ATOM 0 H TYR A 14 10.668 3.889 -11.676 1.00 0.00 H new ATOM 0 HA TYR A 14 10.750 1.144 -12.164 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.001 2.754 -9.868 1.00 0.00 H new ATOM 0 HB3 TYR A 14 12.655 1.297 -10.589 1.00 0.00 H new ATOM 0 HD1 TYR A 14 13.122 1.497 -13.248 1.00 0.00 H new ATOM 0 HD2 TYR A 14 12.924 4.807 -10.495 1.00 0.00 H new ATOM 0 HE1 TYR A 14 14.405 2.902 -14.849 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.203 6.218 -12.095 1.00 0.00 H new ATOM 0 HH TYR A 14 15.219 6.318 -14.094 1.00 0.00 H new ATOM 202 N GLN A 15 9.033 1.833 -9.525 1.00 0.00 N ATOM 203 CA GLN A 15 8.115 1.290 -8.516 1.00 0.00 C ATOM 204 C GLN A 15 6.797 0.842 -9.157 1.00 0.00 C ATOM 205 O GLN A 15 6.394 -0.307 -8.965 1.00 0.00 O ATOM 206 CB GLN A 15 7.881 2.325 -7.403 1.00 0.00 C ATOM 207 CG GLN A 15 9.166 2.668 -6.635 1.00 0.00 C ATOM 208 CD GLN A 15 8.882 3.766 -5.622 1.00 0.00 C ATOM 209 OE1 GLN A 15 9.174 4.932 -5.842 1.00 0.00 O ATOM 210 NE2 GLN A 15 8.237 3.453 -4.519 1.00 0.00 N ATOM 0 H GLN A 15 8.923 2.839 -9.656 1.00 0.00 H new ATOM 0 HA GLN A 15 8.570 0.407 -8.067 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.469 3.235 -7.839 1.00 0.00 H new ATOM 0 HB3 GLN A 15 7.137 1.941 -6.705 1.00 0.00 H new ATOM 0 HG2 GLN A 15 9.545 1.781 -6.127 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.940 2.993 -7.330 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.991 2.481 -4.330 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.983 4.182 -3.852 1.00 0.00 H new ATOM 219 N LEU A 16 6.164 1.700 -9.968 1.00 0.00 N ATOM 220 CA LEU A 16 4.889 1.416 -10.643 1.00 0.00 C ATOM 221 C LEU A 16 4.963 0.193 -11.577 1.00 0.00 C ATOM 222 O LEU A 16 4.006 -0.576 -11.662 1.00 0.00 O ATOM 223 CB LEU A 16 4.431 2.655 -11.417 1.00 0.00 C ATOM 224 CG LEU A 16 4.066 3.876 -10.551 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.719 5.048 -11.468 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.877 3.631 -9.619 1.00 0.00 C ATOM 0 H LEU A 16 6.530 2.629 -10.178 1.00 0.00 H new ATOM 0 HA LEU A 16 4.160 1.169 -9.871 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.223 2.944 -12.108 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.564 2.386 -12.020 1.00 0.00 H new ATOM 0 HG LEU A 16 4.934 4.086 -9.925 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.459 5.918 -10.864 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.578 5.286 -12.096 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.872 4.778 -12.099 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.677 4.533 -9.040 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.997 3.377 -10.210 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.109 2.809 -8.942 1.00 0.00 H new ATOM 238 N GLU A 17 6.113 -0.042 -12.217 1.00 0.00 N ATOM 239 CA GLU A 17 6.339 -1.197 -13.101 1.00 0.00 C ATOM 240 C GLU A 17 6.226 -2.571 -12.405 1.00 0.00 C ATOM 241 O GLU A 17 5.956 -3.568 -13.077 1.00 0.00 O ATOM 242 CB GLU A 17 7.706 -1.060 -13.791 1.00 0.00 C ATOM 243 CG GLU A 17 7.669 -0.076 -14.969 1.00 0.00 C ATOM 244 CD GLU A 17 9.048 0.008 -15.654 1.00 0.00 C ATOM 245 OE1 GLU A 17 9.311 -0.786 -16.589 1.00 0.00 O ATOM 246 OE2 GLU A 17 9.880 0.862 -15.265 1.00 0.00 O1- ATOM 0 H GLU A 17 6.925 0.570 -12.137 1.00 0.00 H new ATOM 0 HA GLU A 17 5.533 -1.178 -13.834 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.445 -0.725 -13.064 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.030 -2.038 -14.147 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.918 -0.394 -15.692 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.373 0.911 -14.615 1.00 0.00 H new ATOM 253 N ASN A 18 6.370 -2.655 -11.075 1.00 0.00 N ATOM 254 CA ASN A 18 6.182 -3.916 -10.334 1.00 0.00 C ATOM 255 C ASN A 18 4.698 -4.316 -10.258 1.00 0.00 C ATOM 256 O ASN A 18 4.351 -5.486 -10.432 1.00 0.00 O ATOM 257 CB ASN A 18 6.783 -3.806 -8.921 1.00 0.00 C ATOM 258 CG ASN A 18 8.260 -3.464 -8.945 1.00 0.00 C ATOM 259 OD1 ASN A 18 9.125 -4.303 -9.153 1.00 0.00 O ATOM 260 ND2 ASN A 18 8.577 -2.205 -8.766 1.00 0.00 N ATOM 0 H ASN A 18 6.618 -1.861 -10.485 1.00 0.00 H new ATOM 0 HA ASN A 18 6.707 -4.700 -10.880 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.245 -3.042 -8.359 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.640 -4.749 -8.394 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.554 -1.915 -8.799 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.846 -1.515 -8.593 1.00 0.00 H new ATOM 267 N TYR A 19 3.815 -3.334 -10.059 1.00 0.00 N ATOM 268 CA TYR A 19 2.358 -3.522 -9.993 1.00 0.00 C ATOM 269 C TYR A 19 1.754 -3.934 -11.350 1.00 0.00 C ATOM 270 O TYR A 19 0.712 -4.589 -11.401 1.00 0.00 O ATOM 271 CB TYR A 19 1.714 -2.232 -9.479 1.00 0.00 C ATOM 272 CG TYR A 19 2.237 -1.781 -8.129 1.00 0.00 C ATOM 273 CD1 TYR A 19 1.642 -2.257 -6.945 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.289 -0.847 -8.060 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.066 -1.762 -5.697 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.716 -0.348 -6.814 1.00 0.00 C ATOM 277 CZ TYR A 19 3.095 -0.797 -5.629 1.00 0.00 C ATOM 278 OH TYR A 19 3.476 -0.296 -4.425 1.00 0.00 O ATOM 0 H TYR A 19 4.097 -2.362 -9.936 1.00 0.00 H new ATOM 0 HA TYR A 19 2.150 -4.342 -9.306 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.882 -1.438 -10.207 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.636 -2.378 -9.410 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.861 -3.001 -6.994 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.771 -0.512 -8.967 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.603 -2.121 -4.790 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.516 0.376 -6.766 1.00 0.00 H new ATOM 0 HH TYR A 19 4.196 0.356 -4.555 1.00 0.00 H new ATOM 288 N CYS A 20 2.449 -3.616 -12.447 1.00 0.00 N ATOM 289 CA CYS A 20 2.139 -4.051 -13.814 1.00 0.00 C ATOM 290 C CYS A 20 2.463 -5.532 -14.110 1.00 0.00 C ATOM 291 O CYS A 20 2.243 -6.007 -15.224 1.00 0.00 O ATOM 292 CB CYS A 20 2.895 -3.146 -14.777 1.00 0.00 C ATOM 293 SG CYS A 20 2.403 -1.409 -14.699 1.00 0.00 S ATOM 0 H CYS A 20 3.278 -3.023 -12.405 1.00 0.00 H new ATOM 0 HA CYS A 20 1.059 -3.971 -13.940 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.962 -3.220 -14.566 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.745 -3.510 -15.794 1.00 0.00 H new ATOM 298 N ASN A 21 2.971 -6.269 -13.122 1.00 0.00 N ATOM 299 CA ASN A 21 3.065 -7.732 -13.092 1.00 0.00 C ATOM 300 C ASN A 21 3.719 -8.336 -14.347 1.00 0.00 C ATOM 301 O ASN A 21 4.561 -9.237 -14.233 1.00 0.00 O ATOM 302 CB ASN A 21 1.654 -8.292 -12.817 1.00 0.00 C ATOM 303 CG ASN A 21 1.614 -9.790 -12.566 1.00 0.00 C ATOM 304 OD1 ASN A 21 2.581 -10.413 -12.144 1.00 0.00 O ATOM 305 ND2 ASN A 21 0.486 -10.411 -12.810 1.00 0.00 N ATOM 0 H ASN A 21 3.348 -5.841 -12.276 1.00 0.00 H new ATOM 0 HA ASN A 21 3.741 -8.028 -12.289 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.235 -7.779 -11.952 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.012 -8.060 -13.667 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.412 -11.415 -12.649 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.317 -9.890 -13.161 1.00 0.00 H new ATOM 313 N PHE B 1 5.227 8.832 -18.145 1.00 0.00 N ATOM 314 CA PHE B 1 5.047 9.241 -16.752 1.00 0.00 C ATOM 315 C PHE B 1 6.219 10.091 -16.226 1.00 0.00 C ATOM 316 O PHE B 1 7.371 9.905 -16.630 1.00 0.00 O ATOM 317 CB PHE B 1 4.864 7.989 -15.880 1.00 0.00 C ATOM 318 CG PHE B 1 4.654 8.254 -14.399 1.00 0.00 C ATOM 319 CD1 PHE B 1 3.471 8.859 -13.938 1.00 0.00 C ATOM 320 CD2 PHE B 1 5.653 7.901 -13.473 1.00 0.00 C ATOM 321 CE1 PHE B 1 3.299 9.107 -12.564 1.00 0.00 C ATOM 322 CE2 PHE B 1 5.472 8.120 -12.102 1.00 0.00 C ATOM 323 CZ PHE B 1 4.296 8.732 -11.643 1.00 0.00 C ATOM 0 H1 PHE B 1 4.969 7.830 -18.249 1.00 0.00 H new ATOM 0 H2 PHE B 1 4.619 9.411 -18.758 1.00 0.00 H new ATOM 0 H3 PHE B 1 6.221 8.964 -18.420 1.00 0.00 H new ATOM 0 HA PHE B 1 4.159 9.871 -16.702 1.00 0.00 H new ATOM 0 HB2 PHE B 1 4.010 7.426 -16.256 1.00 0.00 H new ATOM 0 HB3 PHE B 1 5.741 7.353 -15.998 1.00 0.00 H new ATOM 0 HD1 PHE B 1 2.696 9.133 -14.638 1.00 0.00 H new ATOM 0 HD2 PHE B 1 6.572 7.455 -13.825 1.00 0.00 H new ATOM 0 HE1 PHE B 1 2.397 9.588 -12.214 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.235 7.819 -11.400 1.00 0.00 H new ATOM 0 HZ PHE B 1 4.156 8.915 -10.588 1.00 0.00 H new ATOM 333 N VAL B 2 5.921 10.977 -15.271 1.00 0.00 N ATOM 334 CA VAL B 2 6.895 11.667 -14.408 1.00 0.00 C ATOM 335 C VAL B 2 6.432 11.598 -12.949 1.00 0.00 C ATOM 336 O VAL B 2 5.236 11.726 -12.669 1.00 0.00 O ATOM 337 CB VAL B 2 7.151 13.129 -14.835 1.00 0.00 C ATOM 338 CG1 VAL B 2 7.892 13.194 -16.177 1.00 0.00 C ATOM 339 CG2 VAL B 2 5.880 13.985 -14.945 1.00 0.00 C ATOM 0 H VAL B 2 4.959 11.246 -15.067 1.00 0.00 H new ATOM 0 HA VAL B 2 7.848 11.149 -14.515 1.00 0.00 H new ATOM 0 HB VAL B 2 7.762 13.544 -14.033 1.00 0.00 H new ATOM 0 HG11 VAL B 2 8.058 14.236 -16.451 1.00 0.00 H new ATOM 0 HG12 VAL B 2 8.852 12.685 -16.088 1.00 0.00 H new ATOM 0 HG13 VAL B 2 7.294 12.707 -16.947 1.00 0.00 H new ATOM 0 HG21 VAL B 2 6.148 14.997 -15.249 1.00 0.00 H new ATOM 0 HG22 VAL B 2 5.210 13.548 -15.686 1.00 0.00 H new ATOM 0 HG23 VAL B 2 5.379 14.018 -13.978 1.00 0.00 H new ATOM 349 N ASN B 3 7.376 11.383 -12.027 1.00 0.00 N ATOM 350 CA ASN B 3 7.110 11.144 -10.603 1.00 0.00 C ATOM 351 C ASN B 3 6.131 12.149 -9.969 1.00 0.00 C ATOM 352 O ASN B 3 6.227 13.360 -10.186 1.00 0.00 O ATOM 353 CB ASN B 3 8.407 11.217 -9.779 1.00 0.00 C ATOM 354 CG ASN B 3 9.327 10.017 -9.926 1.00 0.00 C ATOM 355 OD1 ASN B 3 9.358 9.328 -10.935 1.00 0.00 O ATOM 356 ND2 ASN B 3 10.103 9.731 -8.907 1.00 0.00 N ATOM 0 H ASN B 3 8.370 11.370 -12.255 1.00 0.00 H new ATOM 0 HA ASN B 3 6.663 10.150 -10.577 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.954 12.114 -10.069 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.146 11.329 -8.727 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.735 8.932 -8.956 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.075 10.308 -8.067 1.00 0.00 H new ATOM 363 N GLN B 4 5.246 11.628 -9.118 1.00 0.00 N ATOM 364 CA GLN B 4 4.261 12.366 -8.335 1.00 0.00 C ATOM 365 C GLN B 4 3.634 11.438 -7.279 1.00 0.00 C ATOM 366 O GLN B 4 3.762 10.211 -7.334 1.00 0.00 O ATOM 367 CB GLN B 4 3.188 12.973 -9.269 1.00 0.00 C ATOM 368 CG GLN B 4 2.404 11.946 -10.100 1.00 0.00 C ATOM 369 CD GLN B 4 1.776 12.578 -11.338 1.00 0.00 C ATOM 370 OE1 GLN B 4 0.635 13.022 -11.338 1.00 0.00 O ATOM 371 NE2 GLN B 4 2.497 12.657 -12.438 1.00 0.00 N ATOM 0 H GLN B 4 5.197 10.623 -8.949 1.00 0.00 H new ATOM 0 HA GLN B 4 4.750 13.189 -7.813 1.00 0.00 H new ATOM 0 HB2 GLN B 4 2.483 13.546 -8.666 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.672 13.676 -9.947 1.00 0.00 H new ATOM 0 HG2 GLN B 4 3.071 11.139 -10.403 1.00 0.00 H new ATOM 0 HG3 GLN B 4 1.623 11.500 -9.484 1.00 0.00 H new ATOM 0 HE21 GLN B 4 3.449 12.291 -12.451 1.00 0.00 H new ATOM 0 HE22 GLN B 4 2.103 13.084 -13.276 1.00 0.00 H new ATOM 380 N HIS B 5 2.937 12.041 -6.323 1.00 0.00 N ATOM 381 CA HIS B 5 1.969 11.371 -5.439 1.00 0.00 C ATOM 382 C HIS B 5 0.711 10.986 -6.240 1.00 0.00 C ATOM 383 O HIS B 5 0.266 11.755 -7.095 1.00 0.00 O ATOM 384 CB HIS B 5 1.586 12.298 -4.276 1.00 0.00 C ATOM 385 CG HIS B 5 2.735 12.817 -3.440 1.00 0.00 C ATOM 386 ND1 HIS B 5 2.970 12.502 -2.098 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.657 13.743 -3.839 1.00 0.00 C ATOM 388 CE1 HIS B 5 4.021 13.250 -1.720 1.00 0.00 C ATOM 389 NE2 HIS B 5 4.447 14.010 -2.742 1.00 0.00 N ATOM 0 H HIS B 5 3.027 13.038 -6.130 1.00 0.00 H new ATOM 0 HA HIS B 5 2.425 10.468 -5.033 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.042 13.151 -4.681 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.898 11.763 -3.621 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.749 14.180 -4.822 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.461 13.241 -0.734 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.223 14.672 -2.711 1.00 0.00 H new ATOM 397 N LEU B 6 0.135 9.807 -5.984 1.00 0.00 N ATOM 398 CA LEU B 6 -0.891 9.186 -6.834 1.00 0.00 C ATOM 399 C LEU B 6 -1.996 8.502 -6.022 1.00 0.00 C ATOM 400 O LEU B 6 -1.720 7.620 -5.214 1.00 0.00 O ATOM 401 CB LEU B 6 -0.212 8.138 -7.722 1.00 0.00 C ATOM 402 CG LEU B 6 0.663 8.697 -8.845 1.00 0.00 C ATOM 403 CD1 LEU B 6 1.476 7.545 -9.430 1.00 0.00 C ATOM 404 CD2 LEU B 6 -0.174 9.338 -9.951 1.00 0.00 C ATOM 0 H LEU B 6 0.372 9.246 -5.166 1.00 0.00 H new ATOM 0 HA LEU B 6 -1.359 9.975 -7.423 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.402 7.495 -7.091 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.983 7.507 -8.165 1.00 0.00 H new ATOM 0 HG LEU B 6 1.311 9.470 -8.433 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.110 7.918 -10.235 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.100 7.107 -8.651 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.800 6.786 -9.823 1.00 0.00 H new ATOM 0 HD21 LEU B 6 0.485 9.723 -10.729 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.844 8.592 -10.379 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -0.761 10.157 -9.535 1.00 0.00 H new ATOM 416 N CYS B 7 -3.251 8.872 -6.281 1.00 0.00 N ATOM 417 CA CYS B 7 -4.386 8.514 -5.421 1.00 0.00 C ATOM 418 C CYS B 7 -5.602 7.945 -6.188 1.00 0.00 C ATOM 419 O CYS B 7 -5.669 6.738 -6.420 1.00 0.00 O ATOM 420 CB CYS B 7 -4.717 9.731 -4.545 1.00 0.00 C ATOM 421 SG CYS B 7 -3.431 10.233 -3.360 1.00 0.00 S ATOM 0 H CYS B 7 -3.512 9.430 -7.094 1.00 0.00 H new ATOM 0 HA CYS B 7 -4.100 7.679 -4.782 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.931 10.577 -5.198 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.631 9.517 -3.991 1.00 0.00 H new ATOM 426 N GLY B 8 -6.578 8.781 -6.563 1.00 0.00 N ATOM 427 CA GLY B 8 -7.852 8.362 -7.167 1.00 0.00 C ATOM 428 C GLY B 8 -7.877 8.538 -8.677 1.00 0.00 C ATOM 429 O GLY B 8 -7.757 9.661 -9.167 1.00 0.00 O ATOM 0 H GLY B 8 -6.503 9.792 -6.453 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -8.036 7.315 -6.925 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -8.665 8.939 -6.726 1.00 0.00 H new ATOM 433 N SER B 9 -8.032 7.427 -9.396 1.00 0.00 N ATOM 434 CA SER B 9 -7.917 7.228 -10.856 1.00 0.00 C ATOM 435 C SER B 9 -6.569 7.628 -11.478 1.00 0.00 C ATOM 436 O SER B 9 -6.065 6.916 -12.347 1.00 0.00 O ATOM 437 CB SER B 9 -9.089 7.895 -11.579 1.00 0.00 C ATOM 438 OG SER B 9 -10.318 7.297 -11.192 1.00 0.00 O ATOM 0 H SER B 9 -8.265 6.550 -8.931 1.00 0.00 H new ATOM 0 HA SER B 9 -7.960 6.148 -11.000 1.00 0.00 H new ATOM 0 HB2 SER B 9 -9.108 8.960 -11.348 1.00 0.00 H new ATOM 0 HB3 SER B 9 -8.958 7.805 -12.657 1.00 0.00 H new ATOM 0 HG SER B 9 -11.058 7.736 -11.662 1.00 0.00 H new ATOM 444 N HIS B 10 -5.923 8.683 -10.973 1.00 0.00 N ATOM 445 CA HIS B 10 -4.579 9.135 -11.361 1.00 0.00 C ATOM 446 C HIS B 10 -3.544 8.018 -11.204 1.00 0.00 C ATOM 447 O HIS B 10 -2.691 7.823 -12.063 1.00 0.00 O ATOM 448 CB HIS B 10 -4.182 10.325 -10.468 1.00 0.00 C ATOM 449 CG HIS B 10 -5.051 11.555 -10.607 1.00 0.00 C ATOM 450 ND1 HIS B 10 -5.349 12.443 -9.567 1.00 0.00 N ATOM 451 CD2 HIS B 10 -5.666 11.992 -11.746 1.00 0.00 C ATOM 452 CE1 HIS B 10 -6.141 13.389 -10.103 1.00 0.00 C ATOM 453 NE2 HIS B 10 -6.346 13.142 -11.408 1.00 0.00 N ATOM 0 H HIS B 10 -6.338 9.272 -10.251 1.00 0.00 H new ATOM 0 HA HIS B 10 -4.601 9.428 -12.411 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -4.204 10.001 -9.428 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -3.152 10.600 -10.695 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -5.627 11.527 -12.720 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -6.553 14.228 -9.562 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -6.909 13.710 -12.041 1.00 0.00 H new ATOM 461 N LEU B 11 -3.671 7.247 -10.123 1.00 0.00 N ATOM 462 CA LEU B 11 -2.845 6.089 -9.788 1.00 0.00 C ATOM 463 C LEU B 11 -2.936 4.951 -10.818 1.00 0.00 C ATOM 464 O LEU B 11 -1.921 4.333 -11.139 1.00 0.00 O ATOM 465 CB LEU B 11 -3.324 5.663 -8.393 1.00 0.00 C ATOM 466 CG LEU B 11 -2.631 4.453 -7.752 1.00 0.00 C ATOM 467 CD1 LEU B 11 -1.146 4.717 -7.511 1.00 0.00 C ATOM 468 CD2 LEU B 11 -3.304 4.195 -6.405 1.00 0.00 C ATOM 0 H LEU B 11 -4.391 7.424 -9.422 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.785 6.344 -9.799 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -3.207 6.514 -7.722 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -4.391 5.448 -8.453 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.717 3.598 -8.423 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.689 3.838 -7.056 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.656 4.930 -8.461 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.032 5.571 -6.844 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.834 3.339 -5.921 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.196 5.074 -5.770 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -4.363 3.988 -6.561 1.00 0.00 H new ATOM 480 N VAL B 12 -4.128 4.711 -11.374 1.00 0.00 N ATOM 481 CA VAL B 12 -4.350 3.704 -12.425 1.00 0.00 C ATOM 482 C VAL B 12 -3.827 4.214 -13.770 1.00 0.00 C ATOM 483 O VAL B 12 -3.141 3.483 -14.484 1.00 0.00 O ATOM 484 CB VAL B 12 -5.838 3.306 -12.520 1.00 0.00 C ATOM 485 CG1 VAL B 12 -6.054 2.176 -13.534 1.00 0.00 C ATOM 486 CG2 VAL B 12 -6.380 2.822 -11.167 1.00 0.00 C ATOM 0 H VAL B 12 -4.975 5.213 -11.107 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.792 2.807 -12.157 1.00 0.00 H new ATOM 0 HB VAL B 12 -6.369 4.203 -12.838 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -7.113 1.921 -13.575 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.721 2.503 -14.519 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.482 1.300 -13.230 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -7.430 2.550 -11.272 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.811 1.952 -10.837 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -6.283 3.619 -10.430 1.00 0.00 H new ATOM 496 N GLU B 13 -4.078 5.486 -14.098 1.00 0.00 N ATOM 497 CA GLU B 13 -3.559 6.124 -15.313 1.00 0.00 C ATOM 498 C GLU B 13 -2.023 6.164 -15.334 1.00 0.00 C ATOM 499 O GLU B 13 -1.419 5.851 -16.357 1.00 0.00 O ATOM 500 CB GLU B 13 -4.125 7.546 -15.452 1.00 0.00 C ATOM 501 CG GLU B 13 -5.624 7.556 -15.782 1.00 0.00 C ATOM 502 CD GLU B 13 -6.146 8.999 -15.922 1.00 0.00 C ATOM 503 OE1 GLU B 13 -6.399 9.664 -14.888 1.00 0.00 O ATOM 504 OE2 GLU B 13 -6.313 9.479 -17.070 1.00 0.00 O1- ATOM 0 H GLU B 13 -4.650 6.106 -13.525 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.884 5.520 -16.160 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.958 8.092 -14.523 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.581 8.074 -16.235 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.800 7.010 -16.709 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -6.177 7.039 -14.997 1.00 0.00 H new ATOM 511 N ALA B 14 -1.374 6.476 -14.211 1.00 0.00 N ATOM 512 CA ALA B 14 0.083 6.562 -14.117 1.00 0.00 C ATOM 513 C ALA B 14 0.785 5.223 -14.399 1.00 0.00 C ATOM 514 O ALA B 14 1.775 5.190 -15.135 1.00 0.00 O ATOM 515 CB ALA B 14 0.433 7.072 -12.720 1.00 0.00 C ATOM 0 H ALA B 14 -1.851 6.678 -13.332 1.00 0.00 H new ATOM 0 HA ALA B 14 0.441 7.248 -14.885 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.516 7.146 -12.621 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -0.014 8.055 -12.569 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.047 6.379 -11.972 1.00 0.00 H new ATOM 521 N LEU B 15 0.257 4.114 -13.863 1.00 0.00 N ATOM 522 CA LEU B 15 0.833 2.787 -14.092 1.00 0.00 C ATOM 523 C LEU B 15 0.490 2.259 -15.495 1.00 0.00 C ATOM 524 O LEU B 15 1.333 1.639 -16.133 1.00 0.00 O ATOM 525 CB LEU B 15 0.533 1.839 -12.915 1.00 0.00 C ATOM 526 CG LEU B 15 -0.923 1.397 -12.681 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.357 0.247 -13.593 1.00 0.00 C ATOM 528 CD2 LEU B 15 -1.084 0.906 -11.239 1.00 0.00 C ATOM 0 H LEU B 15 -0.570 4.113 -13.267 1.00 0.00 H new ATOM 0 HA LEU B 15 1.921 2.858 -14.103 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.134 0.940 -13.052 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.884 2.322 -12.003 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.542 2.268 -12.896 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.392 -0.017 -13.378 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.270 0.556 -14.635 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.718 -0.618 -13.417 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.115 0.593 -11.074 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.417 0.062 -11.065 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.835 1.713 -10.550 1.00 0.00 H new ATOM 540 N TYR B 16 -0.679 2.604 -16.044 1.00 0.00 N ATOM 541 CA TYR B 16 -0.999 2.345 -17.451 1.00 0.00 C ATOM 542 C TYR B 16 -0.025 3.071 -18.395 1.00 0.00 C ATOM 543 O TYR B 16 0.468 2.470 -19.348 1.00 0.00 O ATOM 544 CB TYR B 16 -2.457 2.747 -17.729 1.00 0.00 C ATOM 545 CG TYR B 16 -2.713 3.279 -19.126 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.678 2.416 -20.238 1.00 0.00 C ATOM 547 CD2 TYR B 16 -2.909 4.661 -19.316 1.00 0.00 C ATOM 548 CE1 TYR B 16 -2.886 2.923 -21.535 1.00 0.00 C ATOM 549 CE2 TYR B 16 -3.114 5.174 -20.610 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.110 4.305 -21.724 1.00 0.00 C ATOM 551 OH TYR B 16 -3.305 4.810 -22.974 1.00 0.00 O ATOM 0 H TYR B 16 -1.427 3.068 -15.528 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.886 1.278 -17.645 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.097 1.880 -17.562 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.754 3.506 -17.006 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.491 1.362 -20.096 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.902 5.328 -18.467 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.874 2.256 -22.384 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.274 6.233 -20.752 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.445 5.778 -22.917 1.00 0.00 H new ATOM 561 N LEU B 17 0.292 4.338 -18.120 1.00 0.00 N ATOM 562 CA LEU B 17 1.130 5.171 -18.984 1.00 0.00 C ATOM 563 C LEU B 17 2.585 4.689 -19.026 1.00 0.00 C ATOM 564 O LEU B 17 3.187 4.630 -20.099 1.00 0.00 O ATOM 565 CB LEU B 17 1.076 6.621 -18.481 1.00 0.00 C ATOM 566 CG LEU B 17 -0.171 7.415 -18.911 1.00 0.00 C ATOM 567 CD1 LEU B 17 -0.234 8.732 -18.136 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.163 7.743 -20.407 1.00 0.00 C ATOM 0 H LEU B 17 -0.030 4.820 -17.281 1.00 0.00 H new ATOM 0 HA LEU B 17 0.741 5.102 -20.000 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.125 6.614 -17.392 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.963 7.146 -18.837 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.037 6.789 -18.698 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.117 9.292 -18.442 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.289 8.523 -17.068 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.659 9.320 -18.345 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.063 8.303 -20.661 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.717 8.342 -20.644 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.137 6.818 -20.982 1.00 0.00 H new ATOM 580 N VAL B 18 3.145 4.322 -17.869 1.00 0.00 N ATOM 581 CA VAL B 18 4.538 3.860 -17.760 1.00 0.00 C ATOM 582 C VAL B 18 4.728 2.425 -18.275 1.00 0.00 C ATOM 583 O VAL B 18 5.801 2.097 -18.786 1.00 0.00 O ATOM 584 CB VAL B 18 5.044 4.070 -16.322 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.464 3.105 -15.294 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.563 3.978 -16.218 1.00 0.00 C ATOM 0 H VAL B 18 2.647 4.336 -16.979 1.00 0.00 H new ATOM 0 HA VAL B 18 5.158 4.467 -18.419 1.00 0.00 H new ATOM 0 HB VAL B 18 4.696 5.076 -16.089 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.878 3.329 -14.311 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.380 3.213 -15.265 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.719 2.082 -15.571 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.867 4.134 -15.183 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.891 2.993 -16.548 1.00 0.00 H new ATOM 0 HG23 VAL B 18 7.018 4.742 -16.848 1.00 0.00 H new ATOM 596 N CYS B 19 3.689 1.584 -18.210 1.00 0.00 N ATOM 597 CA CYS B 19 3.744 0.179 -18.620 1.00 0.00 C ATOM 598 C CYS B 19 3.188 -0.114 -20.028 1.00 0.00 C ATOM 599 O CYS B 19 3.534 -1.134 -20.629 1.00 0.00 O ATOM 600 CB CYS B 19 2.997 -0.617 -17.558 1.00 0.00 C ATOM 601 SG CYS B 19 3.753 -0.512 -15.915 1.00 0.00 S ATOM 0 H CYS B 19 2.772 1.867 -17.865 1.00 0.00 H new ATOM 0 HA CYS B 19 4.792 -0.112 -18.696 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.970 -0.257 -17.501 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.952 -1.663 -17.863 1.00 0.00 H new ATOM 606 N GLY B 20 2.327 0.758 -20.560 1.00 0.00 N ATOM 607 CA GLY B 20 1.680 0.619 -21.870 1.00 0.00 C ATOM 608 C GLY B 20 0.533 -0.403 -21.926 1.00 0.00 C ATOM 609 O GLY B 20 0.138 -0.810 -23.020 1.00 0.00 O ATOM 0 H GLY B 20 2.051 1.611 -20.074 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.294 1.592 -22.172 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.435 0.335 -22.603 1.00 0.00 H new