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 Single : A 5 GLN : amide:sc= 0.542 K(o=0.54,f=-0.087) USER MOD Single : A 8 THR OG1 : rot -34:sc= 0.0253 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= 0.188 K(o=0.19,f=-2.4!) USER MOD Single : A 18 ASN : amide:sc= 0.856 K(o=0.86,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : B 1 PHE N :NH3+ -119:sc= 0.00551 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0.413 K(o=0.41,f=-0.13) USER MOD Single : B 4 GLN : amide:sc= 0.906 K(o=0.91,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.71 X(o=-0.71,f=-0.31) USER MOD Single : B 9 SER OG : rot -71:sc= 1.21 USER MOD Single : B 10 HIS : no HD1:sc= -0.006 X(o=-0.006,f=-0.006) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -0.544 -1.207 -4.766 1.00 0.00 N ATOM 11 CA ILE A 2 -0.093 0.168 -5.078 1.00 0.00 C ATOM 12 C ILE A 2 -0.964 1.252 -4.408 1.00 0.00 C ATOM 13 O ILE A 2 -0.458 2.288 -3.966 1.00 0.00 O ATOM 14 CB ILE A 2 0.004 0.339 -6.617 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.436 1.743 -7.078 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.312 -0.003 -7.344 1.00 0.00 C ATOM 17 CD1 ILE A 2 1.780 2.227 -6.526 1.00 0.00 C ATOM 0 HA ILE A 2 0.900 0.311 -4.651 1.00 0.00 H new ATOM 0 HB ILE A 2 0.784 -0.373 -6.888 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.485 1.751 -8.167 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.336 2.456 -6.788 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.181 0.136 -8.417 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.580 -1.040 -7.142 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.106 0.653 -6.987 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.993 3.225 -6.910 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.736 2.259 -5.437 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.569 1.543 -6.838 1.00 0.00 H new ATOM 29 N VAL A 3 -2.271 0.996 -4.279 1.00 0.00 N ATOM 30 CA VAL A 3 -3.215 1.859 -3.547 1.00 0.00 C ATOM 31 C VAL A 3 -2.894 1.860 -2.052 1.00 0.00 C ATOM 32 O VAL A 3 -2.540 0.834 -1.468 1.00 0.00 O ATOM 33 CB VAL A 3 -4.674 1.461 -3.856 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.714 2.016 -2.875 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.033 2.005 -5.242 1.00 0.00 C ATOM 0 H VAL A 3 -2.713 0.171 -4.685 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.099 2.887 -3.890 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.710 0.374 -3.783 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.709 1.684 -3.173 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.496 1.654 -1.870 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.677 3.105 -2.884 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.061 1.736 -5.483 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.932 3.090 -5.244 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.362 1.576 -5.986 1.00 0.00 H new ATOM 45 N GLU A 4 -2.983 3.047 -1.448 1.00 0.00 N ATOM 46 CA GLU A 4 -2.512 3.356 -0.083 1.00 0.00 C ATOM 47 C GLU A 4 -1.018 3.049 0.169 1.00 0.00 C ATOM 48 O GLU A 4 -0.588 2.888 1.314 1.00 0.00 O ATOM 49 CB GLU A 4 -3.463 2.785 0.992 1.00 0.00 C ATOM 50 CG GLU A 4 -4.884 3.359 0.895 1.00 0.00 C ATOM 51 CD GLU A 4 -5.775 2.820 2.032 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.399 1.743 1.865 1.00 0.00 O ATOM 53 OE2 GLU A 4 -5.866 3.472 3.101 1.00 0.00 O1- ATOM 0 H GLU A 4 -3.401 3.856 -1.909 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.556 4.441 0.008 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.507 1.700 0.893 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.057 2.999 1.981 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.845 4.447 0.943 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.321 3.098 -0.069 1.00 0.00 H new ATOM 60 N GLN A 5 -0.199 3.027 -0.891 1.00 0.00 N ATOM 61 CA GLN A 5 1.267 3.116 -0.813 1.00 0.00 C ATOM 62 C GLN A 5 1.768 4.392 -1.499 1.00 0.00 C ATOM 63 O GLN A 5 2.341 5.255 -0.832 1.00 0.00 O ATOM 64 CB GLN A 5 1.924 1.836 -1.363 1.00 0.00 C ATOM 65 CG GLN A 5 1.654 0.586 -0.507 1.00 0.00 C ATOM 66 CD GLN A 5 2.319 0.624 0.871 1.00 0.00 C ATOM 67 OE1 GLN A 5 3.416 0.119 1.075 1.00 0.00 O ATOM 68 NE2 GLN A 5 1.698 1.215 1.872 1.00 0.00 N ATOM 0 H GLN A 5 -0.544 2.945 -1.848 1.00 0.00 H new ATOM 0 HA GLN A 5 1.564 3.188 0.233 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.561 1.658 -2.375 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.000 1.992 -1.433 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.578 0.472 -0.377 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.006 -0.294 -1.045 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.784 1.642 1.724 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.132 1.245 2.795 1.00 0.00 H new ATOM 77 N CYS A 6 1.470 4.597 -2.788 1.00 0.00 N ATOM 78 CA CYS A 6 1.916 5.813 -3.488 1.00 0.00 C ATOM 79 C CYS A 6 1.040 7.057 -3.199 1.00 0.00 C ATOM 80 O CYS A 6 1.425 8.189 -3.495 1.00 0.00 O ATOM 81 CB CYS A 6 2.132 5.528 -4.974 1.00 0.00 C ATOM 82 SG CYS A 6 3.039 6.836 -5.852 1.00 0.00 S ATOM 0 H CYS A 6 0.931 3.949 -3.362 1.00 0.00 H new ATOM 0 HA CYS A 6 2.885 6.092 -3.075 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.676 4.589 -5.078 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.162 5.389 -5.452 1.00 0.00 H new ATOM 87 N CYS A 7 -0.115 6.875 -2.547 1.00 0.00 N ATOM 88 CA CYS A 7 -0.951 7.980 -2.056 1.00 0.00 C ATOM 89 C CYS A 7 -0.492 8.526 -0.679 1.00 0.00 C ATOM 90 O CYS A 7 -0.988 9.558 -0.223 1.00 0.00 O ATOM 91 CB CYS A 7 -2.416 7.519 -2.096 1.00 0.00 C ATOM 92 SG CYS A 7 -3.676 8.802 -1.840 1.00 0.00 S ATOM 0 H CYS A 7 -0.499 5.952 -2.344 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.841 8.846 -2.709 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.599 7.048 -3.062 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.553 6.750 -1.336 1.00 0.00 H new ATOM 97 N THR A 8 0.476 7.866 -0.023 1.00 0.00 N ATOM 98 CA THR A 8 1.076 8.295 1.263 1.00 0.00 C ATOM 99 C THR A 8 2.608 8.466 1.224 1.00 0.00 C ATOM 100 O THR A 8 3.170 9.155 2.080 1.00 0.00 O ATOM 101 CB THR A 8 0.613 7.371 2.403 1.00 0.00 C ATOM 102 OG1 THR A 8 0.911 7.914 3.674 1.00 0.00 O ATOM 103 CG2 THR A 8 1.203 5.966 2.325 1.00 0.00 C ATOM 0 H THR A 8 0.877 6.997 -0.376 1.00 0.00 H new ATOM 0 HA THR A 8 0.704 9.301 1.459 1.00 0.00 H new ATOM 0 HB THR A 8 -0.467 7.294 2.274 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.753 8.413 3.627 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.834 5.370 3.159 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.907 5.499 1.386 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.290 6.025 2.374 1.00 0.00 H new ATOM 111 N SER A 9 3.281 7.891 0.220 1.00 0.00 N ATOM 112 CA SER A 9 4.720 8.036 -0.060 1.00 0.00 C ATOM 113 C SER A 9 4.961 8.278 -1.557 1.00 0.00 C ATOM 114 O SER A 9 4.149 7.889 -2.391 1.00 0.00 O ATOM 115 CB SER A 9 5.482 6.776 0.375 1.00 0.00 C ATOM 116 OG SER A 9 5.406 6.590 1.782 1.00 0.00 O ATOM 0 H SER A 9 2.817 7.282 -0.454 1.00 0.00 H new ATOM 0 HA SER A 9 5.085 8.894 0.505 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.069 5.904 -0.133 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.526 6.856 0.072 1.00 0.00 H new ATOM 0 HG SER A 9 5.898 5.780 2.032 1.00 0.00 H new ATOM 122 N ILE A 10 6.092 8.880 -1.930 1.00 0.00 N ATOM 123 CA ILE A 10 6.457 9.092 -3.345 1.00 0.00 C ATOM 124 C ILE A 10 6.781 7.750 -4.029 1.00 0.00 C ATOM 125 O ILE A 10 7.430 6.887 -3.429 1.00 0.00 O ATOM 126 CB ILE A 10 7.618 10.113 -3.444 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.110 11.486 -2.947 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.192 10.223 -4.867 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.134 12.625 -2.951 1.00 0.00 C ATOM 0 H ILE A 10 6.782 9.235 -1.268 1.00 0.00 H new ATOM 0 HA ILE A 10 5.608 9.516 -3.882 1.00 0.00 H new ATOM 0 HB ILE A 10 8.438 9.763 -2.816 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.264 11.783 -3.566 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.735 11.366 -1.931 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.002 10.952 -4.877 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.574 9.252 -5.181 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.407 10.543 -5.552 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.665 13.537 -2.583 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.973 12.363 -2.306 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.494 12.787 -3.967 1.00 0.00 H new ATOM 141 N CYS A 11 6.375 7.592 -5.295 1.00 0.00 N ATOM 142 CA CYS A 11 6.798 6.487 -6.161 1.00 0.00 C ATOM 143 C CYS A 11 7.264 6.965 -7.551 1.00 0.00 C ATOM 144 O CYS A 11 6.807 7.992 -8.061 1.00 0.00 O ATOM 145 CB CYS A 11 5.703 5.411 -6.258 1.00 0.00 C ATOM 146 SG CYS A 11 4.204 5.843 -7.188 1.00 0.00 S ATOM 0 H CYS A 11 5.733 8.239 -5.753 1.00 0.00 H new ATOM 0 HA CYS A 11 7.671 6.032 -5.693 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.140 4.523 -6.714 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.407 5.137 -5.246 1.00 0.00 H new ATOM 151 N SER A 12 8.170 6.198 -8.164 1.00 0.00 N ATOM 152 CA SER A 12 8.745 6.434 -9.500 1.00 0.00 C ATOM 153 C SER A 12 8.225 5.446 -10.553 1.00 0.00 C ATOM 154 O SER A 12 7.664 4.399 -10.219 1.00 0.00 O ATOM 155 CB SER A 12 10.279 6.390 -9.423 1.00 0.00 C ATOM 156 OG SER A 12 10.760 7.423 -8.578 1.00 0.00 O ATOM 0 H SER A 12 8.543 5.356 -7.726 1.00 0.00 H new ATOM 0 HA SER A 12 8.425 7.425 -9.822 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.603 5.421 -9.044 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.703 6.500 -10.421 1.00 0.00 H new ATOM 0 HG SER A 12 11.738 7.383 -8.536 1.00 0.00 H new ATOM 162 N LEU A 13 8.474 5.745 -11.835 1.00 0.00 N ATOM 163 CA LEU A 13 8.125 4.912 -13.000 1.00 0.00 C ATOM 164 C LEU A 13 8.523 3.439 -12.798 1.00 0.00 C ATOM 165 O LEU A 13 7.729 2.524 -13.021 1.00 0.00 O ATOM 166 CB LEU A 13 8.879 5.461 -14.232 1.00 0.00 C ATOM 167 CG LEU A 13 8.425 6.836 -14.754 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.400 7.307 -15.834 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.027 6.790 -15.371 1.00 0.00 C ATOM 0 H LEU A 13 8.944 6.610 -12.103 1.00 0.00 H new ATOM 0 HA LEU A 13 7.044 4.952 -13.137 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.939 5.522 -13.985 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.782 4.739 -15.042 1.00 0.00 H new ATOM 0 HG LEU A 13 8.405 7.516 -13.902 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.085 8.281 -16.209 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.401 7.388 -15.410 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.410 6.589 -16.654 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.752 7.784 -15.724 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.022 6.093 -16.209 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.309 6.460 -14.620 1.00 0.00 H new ATOM 181 N TYR A 14 9.744 3.229 -12.306 1.00 0.00 N ATOM 182 CA TYR A 14 10.350 1.910 -12.105 1.00 0.00 C ATOM 183 C TYR A 14 9.656 1.097 -10.999 1.00 0.00 C ATOM 184 O TYR A 14 9.601 -0.132 -11.061 1.00 0.00 O ATOM 185 CB TYR A 14 11.835 2.118 -11.772 1.00 0.00 C ATOM 186 CG TYR A 14 12.571 3.028 -12.743 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.751 2.634 -14.083 1.00 0.00 C ATOM 188 CD2 TYR A 14 13.038 4.287 -12.314 1.00 0.00 C ATOM 189 CE1 TYR A 14 13.395 3.493 -14.995 1.00 0.00 C ATOM 190 CE2 TYR A 14 13.680 5.150 -13.223 1.00 0.00 C ATOM 191 CZ TYR A 14 13.861 4.756 -14.566 1.00 0.00 C ATOM 192 OH TYR A 14 14.483 5.597 -15.439 1.00 0.00 O ATOM 0 H TYR A 14 10.358 3.994 -12.028 1.00 0.00 H new ATOM 0 HA TYR A 14 10.233 1.329 -13.020 1.00 0.00 H new ATOM 0 HB2 TYR A 14 11.916 2.536 -10.768 1.00 0.00 H new ATOM 0 HB3 TYR A 14 12.331 1.148 -11.754 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.394 1.670 -14.413 1.00 0.00 H new ATOM 0 HD2 TYR A 14 12.903 4.590 -11.286 1.00 0.00 H new ATOM 0 HE1 TYR A 14 13.532 3.186 -16.021 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.034 6.115 -12.892 1.00 0.00 H new ATOM 0 HH TYR A 14 14.736 6.422 -14.974 1.00 0.00 H new ATOM 202 N GLN A 15 9.085 1.775 -9.999 1.00 0.00 N ATOM 203 CA GLN A 15 8.332 1.144 -8.914 1.00 0.00 C ATOM 204 C GLN A 15 6.936 0.737 -9.393 1.00 0.00 C ATOM 205 O GLN A 15 6.513 -0.385 -9.128 1.00 0.00 O ATOM 206 CB GLN A 15 8.246 2.093 -7.710 1.00 0.00 C ATOM 207 CG GLN A 15 9.626 2.430 -7.132 1.00 0.00 C ATOM 208 CD GLN A 15 9.472 3.388 -5.962 1.00 0.00 C ATOM 209 OE1 GLN A 15 9.636 4.590 -6.098 1.00 0.00 O ATOM 210 NE2 GLN A 15 9.079 2.909 -4.803 1.00 0.00 N ATOM 0 H GLN A 15 9.134 2.791 -9.920 1.00 0.00 H new ATOM 0 HA GLN A 15 8.855 0.240 -8.602 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.747 3.014 -8.011 1.00 0.00 H new ATOM 0 HB3 GLN A 15 7.632 1.636 -6.934 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.126 1.519 -6.805 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.254 2.879 -7.902 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.941 1.905 -4.686 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.912 3.541 -4.020 1.00 0.00 H new ATOM 219 N LEU A 16 6.253 1.588 -10.168 1.00 0.00 N ATOM 220 CA LEU A 16 4.960 1.264 -10.786 1.00 0.00 C ATOM 221 C LEU A 16 5.048 0.019 -11.691 1.00 0.00 C ATOM 222 O LEU A 16 4.181 -0.853 -11.627 1.00 0.00 O ATOM 223 CB LEU A 16 4.437 2.476 -11.560 1.00 0.00 C ATOM 224 CG LEU A 16 4.102 3.717 -10.711 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.594 4.840 -11.614 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.039 3.429 -9.649 1.00 0.00 C ATOM 0 H LEU A 16 6.584 2.528 -10.386 1.00 0.00 H new ATOM 0 HA LEU A 16 4.255 1.021 -9.990 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.182 2.758 -12.304 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.541 2.178 -12.104 1.00 0.00 H new ATOM 0 HG LEU A 16 5.021 4.011 -10.203 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.358 5.715 -11.009 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.364 5.098 -12.341 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.697 4.509 -12.137 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.840 4.336 -9.078 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.121 3.096 -10.134 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.398 2.649 -8.977 1.00 0.00 H new ATOM 238 N GLU A 17 6.134 -0.132 -12.457 1.00 0.00 N ATOM 239 CA GLU A 17 6.393 -1.336 -13.265 1.00 0.00 C ATOM 240 C GLU A 17 6.531 -2.625 -12.430 1.00 0.00 C ATOM 241 O GLU A 17 6.175 -3.701 -12.914 1.00 0.00 O ATOM 242 CB GLU A 17 7.651 -1.142 -14.127 1.00 0.00 C ATOM 243 CG GLU A 17 7.425 -0.180 -15.298 1.00 0.00 C ATOM 244 CD GLU A 17 8.689 -0.094 -16.175 1.00 0.00 C ATOM 245 OE1 GLU A 17 9.609 0.697 -15.857 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.778 -0.833 -17.187 1.00 0.00 O1- ATOM 0 H GLU A 17 6.862 0.578 -12.536 1.00 0.00 H new ATOM 0 HA GLU A 17 5.516 -1.465 -13.899 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.459 -0.763 -13.502 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.974 -2.109 -14.514 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.581 -0.520 -15.898 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.169 0.810 -14.920 1.00 0.00 H new ATOM 253 N ASN A 18 6.972 -2.545 -11.168 1.00 0.00 N ATOM 254 CA ASN A 18 7.039 -3.706 -10.268 1.00 0.00 C ATOM 255 C ASN A 18 5.651 -4.165 -9.774 1.00 0.00 C ATOM 256 O ASN A 18 5.488 -5.342 -9.443 1.00 0.00 O ATOM 257 CB ASN A 18 8.005 -3.420 -9.100 1.00 0.00 C ATOM 258 CG ASN A 18 9.458 -3.686 -9.460 1.00 0.00 C ATOM 259 OD1 ASN A 18 9.999 -4.750 -9.191 1.00 0.00 O ATOM 260 ND2 ASN A 18 10.145 -2.752 -10.077 1.00 0.00 N ATOM 0 H ASN A 18 7.292 -1.675 -10.742 1.00 0.00 H new ATOM 0 HA ASN A 18 7.433 -4.544 -10.843 1.00 0.00 H new ATOM 0 HB2 ASN A 18 7.896 -2.381 -8.791 1.00 0.00 H new ATOM 0 HB3 ASN A 18 7.728 -4.038 -8.246 1.00 0.00 H new ATOM 0 HD21 ASN A 18 11.120 -2.917 -10.327 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.704 -1.861 -10.306 1.00 0.00 H new ATOM 267 N TYR A 19 4.636 -3.291 -9.778 1.00 0.00 N ATOM 268 CA TYR A 19 3.234 -3.673 -9.538 1.00 0.00 C ATOM 269 C TYR A 19 2.579 -4.277 -10.792 1.00 0.00 C ATOM 270 O TYR A 19 1.775 -5.205 -10.682 1.00 0.00 O ATOM 271 CB TYR A 19 2.431 -2.465 -9.040 1.00 0.00 C ATOM 272 CG TYR A 19 2.910 -1.898 -7.718 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.456 -2.433 -6.497 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.783 -0.798 -7.717 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.858 -1.845 -5.280 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.213 -0.228 -6.505 1.00 0.00 C ATOM 277 CZ TYR A 19 3.740 -0.744 -5.279 1.00 0.00 C ATOM 278 OH TYR A 19 4.104 -0.170 -4.100 1.00 0.00 O ATOM 0 H TYR A 19 4.763 -2.293 -9.948 1.00 0.00 H new ATOM 0 HA TYR A 19 3.231 -4.444 -8.768 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.473 -1.680 -9.795 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.385 -2.755 -8.940 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.801 -3.292 -6.493 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.127 -0.386 -8.654 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.489 -2.239 -4.345 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.903 0.602 -6.512 1.00 0.00 H new ATOM 0 HH TYR A 19 4.716 0.575 -4.274 1.00 0.00 H new ATOM 288 N CYS A 20 2.950 -3.797 -11.986 1.00 0.00 N ATOM 289 CA CYS A 20 2.502 -4.359 -13.268 1.00 0.00 C ATOM 290 C CYS A 20 3.099 -5.754 -13.547 1.00 0.00 C ATOM 291 O CYS A 20 2.417 -6.616 -14.103 1.00 0.00 O ATOM 292 CB CYS A 20 2.878 -3.384 -14.389 1.00 0.00 C ATOM 293 SG CYS A 20 2.161 -1.728 -14.242 1.00 0.00 S ATOM 0 H CYS A 20 3.576 -2.999 -12.091 1.00 0.00 H new ATOM 0 HA CYS A 20 1.421 -4.491 -13.222 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.964 -3.291 -14.419 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.568 -3.814 -15.342 1.00 0.00 H new ATOM 298 N ASN A 21 4.358 -5.977 -13.140 1.00 0.00 N ATOM 299 CA ASN A 21 5.111 -7.236 -13.213 1.00 0.00 C ATOM 300 C ASN A 21 5.042 -7.927 -14.595 1.00 0.00 C ATOM 301 O ASN A 21 4.432 -8.993 -14.776 1.00 0.00 O ATOM 302 CB ASN A 21 4.706 -8.129 -12.019 1.00 0.00 C ATOM 303 CG ASN A 21 5.600 -9.350 -11.834 1.00 0.00 C ATOM 304 OD1 ASN A 21 6.666 -9.488 -12.422 1.00 0.00 O ATOM 305 ND2 ASN A 21 5.204 -10.271 -10.985 1.00 0.00 N ATOM 0 H ASN A 21 4.914 -5.230 -12.723 1.00 0.00 H new ATOM 0 HA ASN A 21 6.175 -7.018 -13.121 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.728 -7.532 -11.107 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.677 -8.461 -12.158 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.783 -11.094 -10.819 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.318 -10.163 -10.492 1.00 0.00 H new ATOM 313 N PHE B 1 8.076 12.434 -16.501 1.00 0.00 N ATOM 314 CA PHE B 1 7.737 12.171 -15.100 1.00 0.00 C ATOM 315 C PHE B 1 8.560 13.044 -14.138 1.00 0.00 C ATOM 316 O PHE B 1 9.738 13.320 -14.386 1.00 0.00 O ATOM 317 CB PHE B 1 7.965 10.682 -14.795 1.00 0.00 C ATOM 318 CG PHE B 1 7.252 10.143 -13.566 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.882 10.169 -12.307 1.00 0.00 C ATOM 320 CD2 PHE B 1 5.983 9.545 -13.696 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.241 9.606 -11.188 1.00 0.00 C ATOM 322 CE2 PHE B 1 5.361 8.948 -12.586 1.00 0.00 C ATOM 323 CZ PHE B 1 5.986 8.987 -11.327 1.00 0.00 C ATOM 0 H1 PHE B 1 7.233 12.778 -17.004 1.00 0.00 H new ATOM 0 H2 PHE B 1 8.825 13.154 -16.548 1.00 0.00 H new ATOM 0 H3 PHE B 1 8.411 11.557 -16.948 1.00 0.00 H new ATOM 0 HA PHE B 1 6.688 12.425 -14.948 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.648 10.100 -15.660 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.035 10.515 -14.674 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.857 10.621 -12.200 1.00 0.00 H new ATOM 0 HD2 PHE B 1 5.485 9.545 -14.654 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.715 9.649 -10.218 1.00 0.00 H new ATOM 0 HE2 PHE B 1 4.404 8.460 -12.700 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.503 8.543 -10.469 1.00 0.00 H new ATOM 333 N VAL B 2 7.957 13.422 -13.008 1.00 0.00 N ATOM 334 CA VAL B 2 8.635 14.012 -11.838 1.00 0.00 C ATOM 335 C VAL B 2 8.093 13.385 -10.553 1.00 0.00 C ATOM 336 O VAL B 2 6.899 13.080 -10.470 1.00 0.00 O ATOM 337 CB VAL B 2 8.520 15.553 -11.782 1.00 0.00 C ATOM 338 CG1 VAL B 2 9.276 16.222 -12.936 1.00 0.00 C ATOM 339 CG2 VAL B 2 7.077 16.075 -11.785 1.00 0.00 C ATOM 0 H VAL B 2 6.951 13.325 -12.872 1.00 0.00 H new ATOM 0 HA VAL B 2 9.697 13.789 -11.938 1.00 0.00 H new ATOM 0 HB VAL B 2 8.971 15.819 -10.826 1.00 0.00 H new ATOM 0 HG11 VAL B 2 9.171 17.304 -12.861 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.332 15.955 -12.882 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.864 15.882 -13.886 1.00 0.00 H new ATOM 0 HG21 VAL B 2 7.084 17.164 -11.744 1.00 0.00 H new ATOM 0 HG22 VAL B 2 6.574 15.749 -12.696 1.00 0.00 H new ATOM 0 HG23 VAL B 2 6.546 15.683 -10.917 1.00 0.00 H new ATOM 349 N ASN B 3 8.957 13.198 -9.552 1.00 0.00 N ATOM 350 CA ASN B 3 8.579 12.655 -8.239 1.00 0.00 C ATOM 351 C ASN B 3 7.360 13.363 -7.624 1.00 0.00 C ATOM 352 O ASN B 3 7.358 14.581 -7.426 1.00 0.00 O ATOM 353 CB ASN B 3 9.750 12.697 -7.238 1.00 0.00 C ATOM 354 CG ASN B 3 10.638 13.934 -7.305 1.00 0.00 C ATOM 355 OD1 ASN B 3 11.816 13.862 -7.626 1.00 0.00 O ATOM 356 ND2 ASN B 3 10.119 15.104 -7.013 1.00 0.00 N ATOM 0 H ASN B 3 9.949 13.421 -9.628 1.00 0.00 H new ATOM 0 HA ASN B 3 8.307 11.617 -8.428 1.00 0.00 H new ATOM 0 HB2 ASN B 3 9.344 12.619 -6.230 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.373 11.817 -7.400 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.697 15.943 -7.055 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.138 15.174 -6.744 1.00 0.00 H new ATOM 363 N GLN B 4 6.348 12.573 -7.273 1.00 0.00 N ATOM 364 CA GLN B 4 5.118 13.019 -6.637 1.00 0.00 C ATOM 365 C GLN B 4 4.391 11.831 -5.993 1.00 0.00 C ATOM 366 O GLN B 4 4.495 10.684 -6.437 1.00 0.00 O ATOM 367 CB GLN B 4 4.224 13.741 -7.666 1.00 0.00 C ATOM 368 CG GLN B 4 3.721 12.847 -8.813 1.00 0.00 C ATOM 369 CD GLN B 4 3.281 13.668 -10.020 1.00 0.00 C ATOM 370 OE1 GLN B 4 2.134 14.073 -10.158 1.00 0.00 O ATOM 371 NE2 GLN B 4 4.182 13.959 -10.935 1.00 0.00 N ATOM 0 H GLN B 4 6.366 11.566 -7.432 1.00 0.00 H new ATOM 0 HA GLN B 4 5.359 13.728 -5.845 1.00 0.00 H new ATOM 0 HB2 GLN B 4 3.363 14.164 -7.147 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.782 14.576 -8.091 1.00 0.00 H new ATOM 0 HG2 GLN B 4 4.512 12.158 -9.111 1.00 0.00 H new ATOM 0 HG3 GLN B 4 2.886 12.241 -8.462 1.00 0.00 H new ATOM 0 HE21 GLN B 4 5.141 13.627 -10.830 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.921 14.517 -11.748 1.00 0.00 H new ATOM 380 N HIS B 5 3.623 12.131 -4.953 1.00 0.00 N ATOM 381 CA HIS B 5 2.553 11.265 -4.443 1.00 0.00 C ATOM 382 C HIS B 5 1.409 11.186 -5.473 1.00 0.00 C ATOM 383 O HIS B 5 1.105 12.180 -6.140 1.00 0.00 O ATOM 384 CB HIS B 5 2.039 11.803 -3.099 1.00 0.00 C ATOM 385 CG HIS B 5 3.096 11.989 -2.033 1.00 0.00 C ATOM 386 ND1 HIS B 5 3.232 11.217 -0.876 1.00 0.00 N ATOM 387 CD2 HIS B 5 4.040 12.978 -2.009 1.00 0.00 C ATOM 388 CE1 HIS B 5 4.252 11.757 -0.186 1.00 0.00 C ATOM 389 NE2 HIS B 5 4.748 12.821 -0.839 1.00 0.00 N ATOM 0 H HIS B 5 3.724 12.999 -4.426 1.00 0.00 H new ATOM 0 HA HIS B 5 2.946 10.261 -4.284 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.549 12.761 -3.273 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.279 11.120 -2.719 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.199 13.736 -2.762 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.620 11.387 0.760 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.517 13.411 -0.522 1.00 0.00 H new ATOM 397 N LEU B 6 0.769 10.023 -5.607 1.00 0.00 N ATOM 398 CA LEU B 6 -0.279 9.740 -6.600 1.00 0.00 C ATOM 399 C LEU B 6 -1.441 8.968 -5.962 1.00 0.00 C ATOM 400 O LEU B 6 -1.223 8.007 -5.226 1.00 0.00 O ATOM 401 CB LEU B 6 0.322 8.931 -7.765 1.00 0.00 C ATOM 402 CG LEU B 6 1.251 9.717 -8.700 1.00 0.00 C ATOM 403 CD1 LEU B 6 2.038 8.747 -9.581 1.00 0.00 C ATOM 404 CD2 LEU B 6 0.470 10.671 -9.606 1.00 0.00 C ATOM 0 H LEU B 6 0.970 9.222 -5.008 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.669 10.685 -6.978 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.877 8.089 -7.352 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.494 8.516 -8.356 1.00 0.00 H new ATOM 0 HG LEU B 6 1.924 10.303 -8.074 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.696 9.309 -10.243 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.634 8.086 -8.952 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.345 8.153 -10.177 1.00 0.00 H new ATOM 0 HD21 LEU B 6 1.164 11.209 -10.252 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.229 10.101 -10.218 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -0.082 11.384 -8.994 1.00 0.00 H new ATOM 416 N CYS B 7 -2.676 9.363 -6.272 1.00 0.00 N ATOM 417 CA CYS B 7 -3.896 8.854 -5.639 1.00 0.00 C ATOM 418 C CYS B 7 -5.004 8.573 -6.671 1.00 0.00 C ATOM 419 O CYS B 7 -5.060 9.224 -7.715 1.00 0.00 O ATOM 420 CB CYS B 7 -4.376 9.905 -4.629 1.00 0.00 C ATOM 421 SG CYS B 7 -3.284 10.258 -3.220 1.00 0.00 S ATOM 0 H CYS B 7 -2.862 10.064 -6.989 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.674 7.908 -5.145 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.547 10.838 -5.167 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.340 9.582 -4.237 1.00 0.00 H new ATOM 426 N GLY B 8 -5.911 7.637 -6.370 1.00 0.00 N ATOM 427 CA GLY B 8 -7.140 7.399 -7.145 1.00 0.00 C ATOM 428 C GLY B 8 -6.908 7.208 -8.651 1.00 0.00 C ATOM 429 O GLY B 8 -6.052 6.421 -9.064 1.00 0.00 O ATOM 0 H GLY B 8 -5.813 7.013 -5.569 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -7.639 6.514 -6.751 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.818 8.240 -6.997 1.00 0.00 H new ATOM 433 N SER B 9 -7.649 7.953 -9.478 1.00 0.00 N ATOM 434 CA SER B 9 -7.522 7.909 -10.944 1.00 0.00 C ATOM 435 C SER B 9 -6.108 8.267 -11.420 1.00 0.00 C ATOM 436 O SER B 9 -5.568 7.584 -12.288 1.00 0.00 O ATOM 437 CB SER B 9 -8.555 8.846 -11.587 1.00 0.00 C ATOM 438 OG SER B 9 -8.707 8.579 -12.971 1.00 0.00 O ATOM 0 H SER B 9 -8.359 8.608 -9.150 1.00 0.00 H new ATOM 0 HA SER B 9 -7.713 6.883 -11.258 1.00 0.00 H new ATOM 0 HB2 SER B 9 -9.516 8.730 -11.085 1.00 0.00 H new ATOM 0 HB3 SER B 9 -8.246 9.882 -11.447 1.00 0.00 H new ATOM 0 HG SER B 9 -7.905 8.874 -13.451 1.00 0.00 H new ATOM 444 N HIS B 10 -5.451 9.260 -10.803 1.00 0.00 N ATOM 445 CA HIS B 10 -4.083 9.676 -11.158 1.00 0.00 C ATOM 446 C HIS B 10 -3.059 8.551 -10.968 1.00 0.00 C ATOM 447 O HIS B 10 -2.140 8.412 -11.773 1.00 0.00 O ATOM 448 CB HIS B 10 -3.681 10.904 -10.322 1.00 0.00 C ATOM 449 CG HIS B 10 -4.604 12.091 -10.476 1.00 0.00 C ATOM 450 ND1 HIS B 10 -5.168 12.821 -9.424 1.00 0.00 N ATOM 451 CD2 HIS B 10 -5.037 12.620 -11.658 1.00 0.00 C ATOM 452 CE1 HIS B 10 -5.926 13.772 -9.997 1.00 0.00 C ATOM 453 NE2 HIS B 10 -5.865 13.674 -11.336 1.00 0.00 N ATOM 0 H HIS B 10 -5.855 9.801 -10.039 1.00 0.00 H new ATOM 0 HA HIS B 10 -4.084 9.931 -12.218 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -3.648 10.618 -9.271 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -2.672 11.205 -10.602 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -4.781 12.279 -12.650 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -6.502 14.510 -9.458 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -6.349 14.277 -12.001 1.00 0.00 H new ATOM 461 N LEU B 11 -3.242 7.714 -9.942 1.00 0.00 N ATOM 462 CA LEU B 11 -2.390 6.554 -9.669 1.00 0.00 C ATOM 463 C LEU B 11 -2.585 5.433 -10.702 1.00 0.00 C ATOM 464 O LEU B 11 -1.607 4.877 -11.201 1.00 0.00 O ATOM 465 CB LEU B 11 -2.689 6.078 -8.237 1.00 0.00 C ATOM 466 CG LEU B 11 -1.801 4.943 -7.703 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.329 5.336 -7.720 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.230 4.665 -6.259 1.00 0.00 C ATOM 0 H LEU B 11 -3.999 7.826 -9.267 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.342 6.841 -9.753 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.596 6.931 -7.565 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.728 5.750 -8.194 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.918 4.062 -8.334 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.272 4.512 -7.336 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.025 5.562 -8.742 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.180 6.216 -7.094 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.619 3.862 -5.846 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.098 5.566 -5.660 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.279 4.369 -6.242 1.00 0.00 H new ATOM 480 N VAL B 12 -3.840 5.143 -11.061 1.00 0.00 N ATOM 481 CA VAL B 12 -4.186 4.156 -12.099 1.00 0.00 C ATOM 482 C VAL B 12 -3.688 4.613 -13.475 1.00 0.00 C ATOM 483 O VAL B 12 -3.081 3.829 -14.200 1.00 0.00 O ATOM 484 CB VAL B 12 -5.704 3.882 -12.118 1.00 0.00 C ATOM 485 CG1 VAL B 12 -6.108 2.902 -13.228 1.00 0.00 C ATOM 486 CG2 VAL B 12 -6.163 3.271 -10.786 1.00 0.00 C ATOM 0 H VAL B 12 -4.654 5.589 -10.638 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.683 3.220 -11.856 1.00 0.00 H new ATOM 0 HB VAL B 12 -6.178 4.847 -12.294 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -7.186 2.743 -13.198 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.829 3.315 -14.197 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.597 1.951 -13.078 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -7.237 3.086 -10.821 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.638 2.331 -10.617 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.941 3.962 -9.973 1.00 0.00 H new ATOM 496 N GLU B 13 -3.869 5.889 -13.818 1.00 0.00 N ATOM 497 CA GLU B 13 -3.406 6.481 -15.081 1.00 0.00 C ATOM 498 C GLU B 13 -1.873 6.476 -15.193 1.00 0.00 C ATOM 499 O GLU B 13 -1.339 6.120 -16.245 1.00 0.00 O ATOM 500 CB GLU B 13 -3.950 7.912 -15.218 1.00 0.00 C ATOM 501 CG GLU B 13 -5.450 7.936 -15.554 1.00 0.00 C ATOM 502 CD GLU B 13 -6.017 9.367 -15.469 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.767 10.177 -16.397 1.00 0.00 O ATOM 504 OE2 GLU B 13 -6.733 9.689 -14.488 1.00 0.00 O1- ATOM 0 H GLU B 13 -4.351 6.556 -13.216 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.790 5.867 -15.896 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.780 8.454 -14.288 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.397 8.436 -15.998 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.607 7.539 -16.557 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.990 7.286 -14.865 1.00 0.00 H new ATOM 511 N ALA B 14 -1.150 6.795 -14.114 1.00 0.00 N ATOM 512 CA ALA B 14 0.313 6.803 -14.113 1.00 0.00 C ATOM 513 C ALA B 14 0.917 5.411 -14.382 1.00 0.00 C ATOM 514 O ALA B 14 1.885 5.301 -15.139 1.00 0.00 O ATOM 515 CB ALA B 14 0.798 7.366 -12.776 1.00 0.00 C ATOM 0 H ALA B 14 -1.564 7.054 -13.219 1.00 0.00 H new ATOM 0 HA ALA B 14 0.654 7.437 -14.932 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.888 7.378 -12.760 1.00 0.00 H new ATOM 0 HB2 ALA B 14 0.422 8.381 -12.651 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.430 6.740 -11.963 1.00 0.00 H new ATOM 521 N LEU B 15 0.332 4.345 -13.817 1.00 0.00 N ATOM 522 CA LEU B 15 0.817 2.975 -14.026 1.00 0.00 C ATOM 523 C LEU B 15 0.347 2.408 -15.375 1.00 0.00 C ATOM 524 O LEU B 15 1.113 1.734 -16.060 1.00 0.00 O ATOM 525 CB LEU B 15 0.547 2.097 -12.789 1.00 0.00 C ATOM 526 CG LEU B 15 -0.905 1.711 -12.455 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.408 0.503 -13.252 1.00 0.00 C ATOM 528 CD2 LEU B 15 -1.000 1.342 -10.973 1.00 0.00 C ATOM 0 H LEU B 15 -0.484 4.408 -13.208 1.00 0.00 H new ATOM 0 HA LEU B 15 1.903 2.983 -14.116 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.114 1.174 -12.910 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.959 2.613 -11.922 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.518 2.575 -12.712 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.438 0.284 -12.969 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.364 0.727 -14.318 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.780 -0.362 -13.037 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.027 1.068 -10.731 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.341 0.499 -10.765 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.700 2.196 -10.365 1.00 0.00 H new ATOM 540 N TYR B 16 -0.857 2.771 -15.827 1.00 0.00 N ATOM 541 CA TYR B 16 -1.358 2.457 -17.169 1.00 0.00 C ATOM 542 C TYR B 16 -0.445 3.024 -18.272 1.00 0.00 C ATOM 543 O TYR B 16 -0.184 2.339 -19.263 1.00 0.00 O ATOM 544 CB TYR B 16 -2.796 2.991 -17.284 1.00 0.00 C ATOM 545 CG TYR B 16 -3.258 3.327 -18.686 1.00 0.00 C ATOM 546 CD1 TYR B 16 -3.726 2.321 -19.551 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.185 4.662 -19.125 1.00 0.00 C ATOM 548 CE1 TYR B 16 -4.125 2.652 -20.861 1.00 0.00 C ATOM 549 CE2 TYR B 16 -3.579 4.999 -20.434 1.00 0.00 C ATOM 550 CZ TYR B 16 -4.052 3.991 -21.307 1.00 0.00 C ATOM 551 OH TYR B 16 -4.437 4.300 -22.576 1.00 0.00 O ATOM 0 H TYR B 16 -1.522 3.300 -15.262 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.358 1.377 -17.313 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.475 2.248 -16.865 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.883 3.886 -16.668 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -3.779 1.297 -19.212 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.826 5.430 -18.456 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -4.487 1.881 -21.525 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.520 6.024 -20.771 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.327 5.262 -22.726 1.00 0.00 H new ATOM 561 N LEU B 17 0.096 4.234 -18.090 1.00 0.00 N ATOM 562 CA LEU B 17 0.959 4.887 -19.078 1.00 0.00 C ATOM 563 C LEU B 17 2.330 4.214 -19.187 1.00 0.00 C ATOM 564 O LEU B 17 2.775 3.881 -20.286 1.00 0.00 O ATOM 565 CB LEU B 17 1.127 6.369 -18.703 1.00 0.00 C ATOM 566 CG LEU B 17 -0.066 7.269 -19.082 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.102 8.645 -18.435 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.186 7.468 -20.595 1.00 0.00 C ATOM 0 H LEU B 17 -0.054 4.790 -17.248 1.00 0.00 H new ATOM 0 HA LEU B 17 0.480 4.797 -20.053 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.292 6.441 -17.628 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.023 6.753 -19.189 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.967 6.770 -18.724 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.742 9.279 -18.704 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.142 8.535 -17.351 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.026 9.102 -18.788 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.041 8.109 -20.811 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.723 7.936 -20.974 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.326 6.501 -21.079 1.00 0.00 H new ATOM 580 N VAL B 18 2.995 3.994 -18.050 1.00 0.00 N ATOM 581 CA VAL B 18 4.355 3.432 -18.006 1.00 0.00 C ATOM 582 C VAL B 18 4.388 1.945 -18.379 1.00 0.00 C ATOM 583 O VAL B 18 5.334 1.496 -19.026 1.00 0.00 O ATOM 584 CB VAL B 18 5.000 3.730 -16.640 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.352 3.004 -15.464 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.488 3.392 -16.607 1.00 0.00 C ATOM 0 H VAL B 18 2.608 4.200 -17.129 1.00 0.00 H new ATOM 0 HA VAL B 18 4.957 3.923 -18.771 1.00 0.00 H new ATOM 0 HB VAL B 18 4.842 4.802 -16.525 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.868 3.271 -14.542 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.304 3.294 -15.390 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.420 1.927 -15.619 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.892 3.622 -15.621 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.625 2.331 -16.817 1.00 0.00 H new ATOM 0 HG23 VAL B 18 7.012 3.981 -17.360 1.00 0.00 H new ATOM 596 N CYS B 19 3.337 1.190 -18.047 1.00 0.00 N ATOM 597 CA CYS B 19 3.250 -0.243 -18.313 1.00 0.00 C ATOM 598 C CYS B 19 2.605 -0.574 -19.675 1.00 0.00 C ATOM 599 O CYS B 19 2.908 -1.613 -20.265 1.00 0.00 O ATOM 600 CB CYS B 19 2.492 -0.876 -17.149 1.00 0.00 C ATOM 601 SG CYS B 19 3.292 -0.646 -15.535 1.00 0.00 S ATOM 0 H CYS B 19 2.512 1.566 -17.579 1.00 0.00 H new ATOM 0 HA CYS B 19 4.256 -0.657 -18.386 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.488 -0.453 -17.109 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.380 -1.944 -17.339 1.00 0.00 H new ATOM 606 N GLY B 20 1.749 0.313 -20.196 1.00 0.00 N ATOM 607 CA GLY B 20 1.131 0.216 -21.525 1.00 0.00 C ATOM 608 C GLY B 20 2.002 0.730 -22.682 1.00 0.00 C ATOM 609 O GLY B 20 1.581 0.657 -23.840 1.00 0.00 O ATOM 0 H GLY B 20 1.457 1.147 -19.687 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.877 -0.826 -21.716 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.196 0.776 -21.517 1.00 0.00 H new