USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 295 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 1 GLY N :NH3+ -170:sc= -3.88! (180deg=-4.43!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot -95:sc= -0.201! USER MOD Single : A 9 SER OG : rot 180:sc= -1.42! USER MOD Single : A 12 SER OG : rot -120:sc= -2.28! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.178 K(o=-0.18,f=-0.95) USER MOD Single : A 18 ASN : amide:sc= -2.01! C(o=-2!,f=-3.9!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.263 K(o=-0.26,f=-1.2!) USER MOD Single : B 5 HIS : no HE2:sc= -12.1! C(o=-12!,f=-10!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -4.45! C(o=-4.5!,f=-5.7!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.125 -2.147 -9.553 1.00 0.00 N ATOM 2 CA GLY A 1 0.137 -0.811 -8.947 1.00 0.00 C ATOM 3 C GLY A 1 1.562 -0.767 -8.394 1.00 0.00 C ATOM 4 O GLY A 1 2.410 -1.553 -8.769 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.024 -2.121 -10.075 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.647 -2.390 -10.206 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.181 -2.864 -8.802 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.002 -0.029 -9.694 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.579 -0.616 -8.149 1.00 0.00 H new ATOM 10 N ILE A 2 1.833 0.148 -7.504 1.00 0.00 N ATOM 11 CA ILE A 2 3.203 0.247 -6.924 1.00 0.00 C ATOM 12 C ILE A 2 3.431 -0.907 -5.947 1.00 0.00 C ATOM 13 O ILE A 2 4.539 -1.374 -5.772 1.00 0.00 O ATOM 14 CB ILE A 2 3.351 1.580 -6.185 1.00 0.00 C ATOM 15 CG1 ILE A 2 2.079 1.861 -5.378 1.00 0.00 C ATOM 16 CG2 ILE A 2 3.569 2.705 -7.198 1.00 0.00 C ATOM 17 CD1 ILE A 2 2.372 2.925 -4.317 1.00 0.00 C ATOM 0 H ILE A 2 1.164 0.833 -7.153 1.00 0.00 H new ATOM 0 HA ILE A 2 3.940 0.193 -7.726 1.00 0.00 H new ATOM 0 HB ILE A 2 4.206 1.527 -5.511 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.283 2.202 -6.040 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.727 0.945 -4.903 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.674 3.653 -6.671 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.474 2.507 -7.773 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.715 2.758 -7.873 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.467 3.125 -3.743 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.154 2.566 -3.648 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.703 3.842 -4.804 1.00 0.00 H new ATOM 29 N VAL A 3 2.393 -1.368 -5.308 1.00 0.00 N ATOM 30 CA VAL A 3 2.543 -2.482 -4.345 1.00 0.00 C ATOM 31 C VAL A 3 2.906 -3.764 -5.102 1.00 0.00 C ATOM 32 O VAL A 3 3.792 -4.498 -4.713 1.00 0.00 O ATOM 33 CB VAL A 3 1.215 -2.656 -3.601 1.00 0.00 C ATOM 34 CG1 VAL A 3 1.106 -4.072 -3.049 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.146 -1.656 -2.445 1.00 0.00 C ATOM 0 H VAL A 3 1.442 -1.015 -5.416 1.00 0.00 H new ATOM 0 HA VAL A 3 3.337 -2.268 -3.630 1.00 0.00 H new ATOM 0 HB VAL A 3 0.393 -2.478 -4.294 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.159 -4.185 -2.522 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.152 -4.787 -3.870 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.929 -4.258 -2.359 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.202 -1.778 -1.914 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.974 -1.835 -1.759 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.213 -0.641 -2.837 1.00 0.00 H new ATOM 45 N GLU A 4 2.225 -4.038 -6.178 1.00 0.00 N ATOM 46 CA GLU A 4 2.527 -5.272 -6.956 1.00 0.00 C ATOM 47 C GLU A 4 3.912 -5.150 -7.593 1.00 0.00 C ATOM 48 O GLU A 4 4.654 -6.108 -7.678 1.00 0.00 O ATOM 49 CB GLU A 4 1.471 -5.462 -8.049 1.00 0.00 C ATOM 50 CG GLU A 4 1.702 -4.450 -9.173 1.00 0.00 C ATOM 51 CD GLU A 4 0.762 -4.761 -10.339 1.00 0.00 C ATOM 52 OE1 GLU A 4 -0.004 -5.704 -10.221 1.00 0.00 O ATOM 53 OE2 GLU A 4 0.823 -4.051 -11.329 1.00 0.00 O ATOM 0 H GLU A 4 1.472 -3.461 -6.553 1.00 0.00 H new ATOM 0 HA GLU A 4 2.512 -6.133 -6.288 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.522 -6.477 -8.444 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.473 -5.333 -7.630 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.524 -3.438 -8.808 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.739 -4.491 -9.507 1.00 0.00 H new ATOM 60 N GLN A 5 4.267 -3.977 -8.038 1.00 0.00 N ATOM 61 CA GLN A 5 5.605 -3.794 -8.666 1.00 0.00 C ATOM 62 C GLN A 5 6.665 -3.657 -7.572 1.00 0.00 C ATOM 63 O GLN A 5 7.789 -4.092 -7.724 1.00 0.00 O ATOM 64 CB GLN A 5 5.596 -2.531 -9.531 1.00 0.00 C ATOM 65 CG GLN A 5 6.475 -2.750 -10.764 1.00 0.00 C ATOM 66 CD GLN A 5 6.476 -1.484 -11.622 1.00 0.00 C ATOM 67 OE1 GLN A 5 7.008 -0.466 -11.224 1.00 0.00 O ATOM 68 NE2 GLN A 5 5.898 -1.503 -12.792 1.00 0.00 N ATOM 0 H GLN A 5 3.689 -3.138 -7.994 1.00 0.00 H new ATOM 0 HA GLN A 5 5.835 -4.658 -9.290 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.577 -2.293 -9.836 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.963 -1.681 -8.956 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.492 -2.996 -10.459 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.103 -3.595 -11.344 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.451 -2.357 -13.126 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.893 -0.664 -13.372 1.00 0.00 H new ATOM 77 N CYS A 6 6.314 -3.056 -6.469 1.00 0.00 N ATOM 78 CA CYS A 6 7.300 -2.891 -5.363 1.00 0.00 C ATOM 79 C CYS A 6 7.398 -4.194 -4.563 1.00 0.00 C ATOM 80 O CYS A 6 8.307 -4.382 -3.779 1.00 0.00 O ATOM 81 CB CYS A 6 6.845 -1.756 -4.441 1.00 0.00 C ATOM 82 SG CYS A 6 7.859 -1.745 -2.940 1.00 0.00 S ATOM 0 H CYS A 6 5.387 -2.672 -6.285 1.00 0.00 H new ATOM 0 HA CYS A 6 8.278 -2.651 -5.781 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.931 -0.799 -4.956 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.794 -1.885 -4.181 1.00 0.00 H new ATOM 87 N CYS A 7 6.472 -5.095 -4.751 1.00 0.00 N ATOM 88 CA CYS A 7 6.522 -6.379 -3.994 1.00 0.00 C ATOM 89 C CYS A 7 7.917 -6.995 -4.121 1.00 0.00 C ATOM 90 O CYS A 7 8.269 -7.560 -5.136 1.00 0.00 O ATOM 91 CB CYS A 7 5.480 -7.350 -4.550 1.00 0.00 C ATOM 92 SG CYS A 7 4.951 -8.475 -3.234 1.00 0.00 S ATOM 0 H CYS A 7 5.686 -4.998 -5.394 1.00 0.00 H new ATOM 0 HA CYS A 7 6.306 -6.185 -2.944 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.624 -6.799 -4.940 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.900 -7.916 -5.381 1.00 0.00 H new ATOM 97 N THR A 8 8.710 -6.882 -3.092 1.00 0.00 N ATOM 98 CA THR A 8 10.090 -7.448 -3.122 1.00 0.00 C ATOM 99 C THR A 8 10.899 -6.800 -2.000 1.00 0.00 C ATOM 100 O THR A 8 11.832 -7.373 -1.471 1.00 0.00 O ATOM 101 CB THR A 8 10.756 -7.143 -4.470 1.00 0.00 C ATOM 102 OG1 THR A 8 10.086 -6.059 -5.098 1.00 0.00 O ATOM 103 CG2 THR A 8 10.688 -8.380 -5.368 1.00 0.00 C ATOM 0 H THR A 8 8.458 -6.416 -2.220 1.00 0.00 H new ATOM 0 HA THR A 8 10.048 -8.529 -2.988 1.00 0.00 H new ATOM 0 HB THR A 8 11.800 -6.875 -4.305 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.415 -6.407 -5.722 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.162 -8.161 -6.325 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.208 -9.208 -4.887 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.646 -8.653 -5.533 1.00 0.00 H new ATOM 111 N SER A 9 10.532 -5.605 -1.633 1.00 0.00 N ATOM 112 CA SER A 9 11.246 -4.887 -0.544 1.00 0.00 C ATOM 113 C SER A 9 10.387 -3.701 -0.109 1.00 0.00 C ATOM 114 O SER A 9 9.194 -3.677 -0.339 1.00 0.00 O ATOM 115 CB SER A 9 12.596 -4.385 -1.057 1.00 0.00 C ATOM 116 OG SER A 9 13.046 -5.235 -2.104 1.00 0.00 O ATOM 0 H SER A 9 9.756 -5.089 -2.048 1.00 0.00 H new ATOM 0 HA SER A 9 11.418 -5.556 0.299 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.503 -3.361 -1.419 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.324 -4.371 -0.246 1.00 0.00 H new ATOM 0 HG SER A 9 13.911 -4.915 -2.436 1.00 0.00 H new ATOM 122 N ILE A 10 10.969 -2.710 0.508 1.00 0.00 N ATOM 123 CA ILE A 10 10.155 -1.535 0.934 1.00 0.00 C ATOM 124 C ILE A 10 10.486 -0.356 0.024 1.00 0.00 C ATOM 125 O ILE A 10 11.581 0.171 0.045 1.00 0.00 O ATOM 126 CB ILE A 10 10.463 -1.191 2.411 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.375 0.328 2.663 1.00 0.00 C ATOM 128 CG2 ILE A 10 11.873 -1.667 2.766 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.924 0.807 2.536 1.00 0.00 C ATOM 0 H ILE A 10 11.962 -2.661 0.734 1.00 0.00 H new ATOM 0 HA ILE A 10 9.092 -1.764 0.854 1.00 0.00 H new ATOM 0 HB ILE A 10 9.722 -1.693 3.033 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.756 0.561 3.657 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.004 0.859 1.948 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.088 -1.424 3.807 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.939 -2.746 2.624 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.598 -1.171 2.120 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.878 1.881 2.717 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.556 0.592 1.533 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.305 0.289 3.268 1.00 0.00 H new ATOM 141 N CYS A 11 9.543 0.073 -0.764 1.00 0.00 N ATOM 142 CA CYS A 11 9.805 1.229 -1.654 1.00 0.00 C ATOM 143 C CYS A 11 9.114 2.451 -1.064 1.00 0.00 C ATOM 144 O CYS A 11 7.910 2.470 -0.906 1.00 0.00 O ATOM 145 CB CYS A 11 9.244 0.944 -3.050 1.00 0.00 C ATOM 146 SG CYS A 11 9.551 -0.786 -3.486 1.00 0.00 S ATOM 0 H CYS A 11 8.607 -0.326 -0.829 1.00 0.00 H new ATOM 0 HA CYS A 11 10.878 1.405 -1.736 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.174 1.151 -3.072 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.711 1.603 -3.782 1.00 0.00 H new ATOM 151 N SER A 12 9.877 3.465 -0.749 1.00 0.00 N ATOM 152 CA SER A 12 9.318 4.715 -0.164 1.00 0.00 C ATOM 153 C SER A 12 7.988 4.452 0.548 1.00 0.00 C ATOM 154 O SER A 12 6.934 4.708 0.008 1.00 0.00 O ATOM 155 CB SER A 12 9.099 5.735 -1.282 1.00 0.00 C ATOM 156 OG SER A 12 8.880 5.050 -2.507 1.00 0.00 O ATOM 0 H SER A 12 10.889 3.477 -0.877 1.00 0.00 H new ATOM 0 HA SER A 12 10.027 5.098 0.570 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.244 6.369 -1.049 1.00 0.00 H new ATOM 0 HB3 SER A 12 9.967 6.389 -1.368 1.00 0.00 H new ATOM 0 HG SER A 12 9.570 5.307 -3.154 1.00 0.00 H new ATOM 162 N LEU A 13 8.011 3.974 1.764 1.00 0.00 N ATOM 163 CA LEU A 13 6.720 3.761 2.470 1.00 0.00 C ATOM 164 C LEU A 13 5.996 5.091 2.419 1.00 0.00 C ATOM 165 O LEU A 13 4.786 5.164 2.341 1.00 0.00 O ATOM 166 CB LEU A 13 6.970 3.349 3.923 1.00 0.00 C ATOM 167 CG LEU A 13 5.636 3.271 4.667 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.578 1.976 5.479 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.508 4.469 5.611 1.00 0.00 C ATOM 0 H LEU A 13 8.851 3.727 2.288 1.00 0.00 H new ATOM 0 HA LEU A 13 6.135 2.967 2.005 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.475 2.383 3.957 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.628 4.070 4.409 1.00 0.00 H new ATOM 0 HG LEU A 13 4.818 3.285 3.947 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.627 1.921 6.009 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.670 1.122 4.808 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.396 1.961 6.199 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.557 4.414 6.142 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.327 4.454 6.331 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.549 5.393 5.034 1.00 0.00 H new ATOM 181 N TYR A 14 6.754 6.146 2.412 1.00 0.00 N ATOM 182 CA TYR A 14 6.146 7.494 2.307 1.00 0.00 C ATOM 183 C TYR A 14 5.421 7.559 0.965 1.00 0.00 C ATOM 184 O TYR A 14 4.384 8.174 0.833 1.00 0.00 O ATOM 185 CB TYR A 14 7.237 8.566 2.364 1.00 0.00 C ATOM 186 CG TYR A 14 6.890 9.581 3.427 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.478 9.154 4.695 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.980 10.949 3.145 1.00 0.00 C ATOM 189 CE1 TYR A 14 6.157 10.094 5.681 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.659 11.890 4.130 1.00 0.00 C ATOM 191 CZ TYR A 14 6.247 11.463 5.398 1.00 0.00 C ATOM 192 OH TYR A 14 5.930 12.390 6.370 1.00 0.00 O ATOM 0 H TYR A 14 7.772 6.132 2.475 1.00 0.00 H new ATOM 0 HA TYR A 14 5.454 7.672 3.130 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.201 8.108 2.585 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.331 9.056 1.395 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.408 8.098 4.913 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.297 11.279 2.167 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.840 9.764 6.659 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.729 12.945 3.912 1.00 0.00 H new ATOM 0 HH TYR A 14 6.047 13.294 6.010 1.00 0.00 H new ATOM 202 N GLN A 15 5.956 6.894 -0.030 1.00 0.00 N ATOM 203 CA GLN A 15 5.289 6.882 -1.359 1.00 0.00 C ATOM 204 C GLN A 15 3.992 6.081 -1.234 1.00 0.00 C ATOM 205 O GLN A 15 2.963 6.465 -1.754 1.00 0.00 O ATOM 206 CB GLN A 15 6.203 6.226 -2.399 1.00 0.00 C ATOM 207 CG GLN A 15 7.094 7.292 -3.039 1.00 0.00 C ATOM 208 CD GLN A 15 6.587 7.601 -4.449 1.00 0.00 C ATOM 209 OE1 GLN A 15 6.204 6.708 -5.179 1.00 0.00 O ATOM 210 NE2 GLN A 15 6.568 8.838 -4.866 1.00 0.00 N ATOM 0 H GLN A 15 6.824 6.361 0.025 1.00 0.00 H new ATOM 0 HA GLN A 15 5.076 7.902 -1.680 1.00 0.00 H new ATOM 0 HB2 GLN A 15 6.817 5.459 -1.927 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.605 5.730 -3.163 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.089 8.198 -2.432 1.00 0.00 H new ATOM 0 HG3 GLN A 15 8.125 6.942 -3.080 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.889 9.588 -4.254 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.232 9.055 -5.804 1.00 0.00 H new ATOM 219 N LEU A 16 4.021 4.985 -0.515 1.00 0.00 N ATOM 220 CA LEU A 16 2.778 4.196 -0.330 1.00 0.00 C ATOM 221 C LEU A 16 1.849 5.036 0.534 1.00 0.00 C ATOM 222 O LEU A 16 0.690 5.228 0.227 1.00 0.00 O ATOM 223 CB LEU A 16 3.097 2.877 0.378 1.00 0.00 C ATOM 224 CG LEU A 16 3.100 1.738 -0.642 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.458 1.683 -1.344 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.845 0.411 0.077 1.00 0.00 C ATOM 0 H LEU A 16 4.850 4.610 -0.053 1.00 0.00 H new ATOM 0 HA LEU A 16 2.317 3.961 -1.289 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.068 2.941 0.870 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.358 2.681 1.155 1.00 0.00 H new ATOM 0 HG LEU A 16 2.317 1.910 -1.380 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.459 0.871 -2.071 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.642 2.628 -1.855 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.242 1.511 -0.607 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.847 -0.402 -0.649 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.629 0.241 0.815 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.877 0.448 0.578 1.00 0.00 H new ATOM 238 N GLU A 17 2.371 5.566 1.605 1.00 0.00 N ATOM 239 CA GLU A 17 1.540 6.430 2.483 1.00 0.00 C ATOM 240 C GLU A 17 1.103 7.657 1.681 1.00 0.00 C ATOM 241 O GLU A 17 0.003 8.149 1.823 1.00 0.00 O ATOM 242 CB GLU A 17 2.358 6.872 3.699 1.00 0.00 C ATOM 243 CG GLU A 17 1.556 6.612 4.975 1.00 0.00 C ATOM 244 CD GLU A 17 2.010 7.579 6.070 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.476 8.653 5.728 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.883 7.229 7.232 1.00 0.00 O ATOM 0 H GLU A 17 3.336 5.437 1.908 1.00 0.00 H new ATOM 0 HA GLU A 17 0.666 5.879 2.830 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.302 6.328 3.733 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.603 7.931 3.620 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.491 6.741 4.780 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.698 5.582 5.303 1.00 0.00 H new ATOM 253 N ASN A 18 1.961 8.151 0.833 1.00 0.00 N ATOM 254 CA ASN A 18 1.605 9.340 0.009 1.00 0.00 C ATOM 255 C ASN A 18 0.752 8.895 -1.185 1.00 0.00 C ATOM 256 O ASN A 18 0.058 9.685 -1.793 1.00 0.00 O ATOM 257 CB ASN A 18 2.883 10.010 -0.501 1.00 0.00 C ATOM 258 CG ASN A 18 3.624 10.656 0.671 1.00 0.00 C ATOM 259 OD1 ASN A 18 3.015 11.067 1.638 1.00 0.00 O ATOM 260 ND2 ASN A 18 4.924 10.764 0.624 1.00 0.00 N ATOM 0 H ASN A 18 2.898 7.781 0.674 1.00 0.00 H new ATOM 0 HA ASN A 18 1.042 10.048 0.617 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.523 9.274 -0.988 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.637 10.764 -1.249 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.428 11.194 1.399 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.435 10.419 -0.188 1.00 0.00 H new ATOM 267 N TYR A 19 0.802 7.633 -1.526 1.00 0.00 N ATOM 268 CA TYR A 19 0.002 7.133 -2.678 1.00 0.00 C ATOM 269 C TYR A 19 -1.472 7.455 -2.443 1.00 0.00 C ATOM 270 O TYR A 19 -2.101 8.145 -3.220 1.00 0.00 O ATOM 271 CB TYR A 19 0.192 5.613 -2.794 1.00 0.00 C ATOM 272 CG TYR A 19 -0.931 5.002 -3.603 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.141 4.664 -2.981 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.761 4.772 -4.972 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.178 4.096 -3.731 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.798 4.204 -5.722 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.006 3.866 -5.101 1.00 0.00 C ATOM 278 OH TYR A 19 -4.029 3.307 -5.840 1.00 0.00 O ATOM 0 H TYR A 19 1.365 6.927 -1.053 1.00 0.00 H new ATOM 0 HA TYR A 19 0.331 7.612 -3.600 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.150 5.395 -3.266 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.218 5.166 -1.800 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.273 4.842 -1.924 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.171 5.033 -5.451 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.110 3.835 -3.253 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.666 4.027 -6.779 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.746 3.216 -6.774 1.00 0.00 H new ATOM 288 N CYS A 20 -2.020 6.956 -1.373 1.00 0.00 N ATOM 289 CA CYS A 20 -3.457 7.221 -1.071 1.00 0.00 C ATOM 290 C CYS A 20 -4.280 7.131 -2.358 1.00 0.00 C ATOM 291 O CYS A 20 -3.837 6.592 -3.353 1.00 0.00 O ATOM 292 CB CYS A 20 -3.599 8.618 -0.467 1.00 0.00 C ATOM 293 SG CYS A 20 -2.541 8.750 0.996 1.00 0.00 S ATOM 0 H CYS A 20 -1.535 6.374 -0.690 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.821 6.479 -0.361 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.320 9.374 -1.201 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.638 8.805 -0.196 1.00 0.00 H new ATOM 298 N ASN A 21 -5.475 7.653 -2.346 1.00 0.00 N ATOM 299 CA ASN A 21 -6.325 7.597 -3.569 1.00 0.00 C ATOM 300 C ASN A 21 -7.615 8.383 -3.331 1.00 0.00 C ATOM 301 O ASN A 21 -7.544 9.420 -2.692 1.00 0.00 O ATOM 302 CB ASN A 21 -6.668 6.139 -3.886 1.00 0.00 C ATOM 303 CG ASN A 21 -6.348 5.847 -5.353 1.00 0.00 C ATOM 304 OD1 ASN A 21 -5.394 6.368 -5.895 1.00 0.00 O ATOM 305 ND2 ASN A 21 -7.112 5.028 -6.024 1.00 0.00 N ATOM 306 OXT ASN A 21 -8.652 7.935 -3.791 1.00 0.00 O ATOM 0 H ASN A 21 -5.900 8.116 -1.543 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.783 8.034 -4.408 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.099 5.471 -3.239 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.723 5.951 -3.689 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.908 4.826 -7.003 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.913 4.590 -5.570 1.00 0.00 H new ATOM 383 N HIS B 5 7.466 -5.569 5.003 1.00 0.00 N ATOM 384 CA HIS B 5 6.250 -6.306 4.528 1.00 0.00 C ATOM 385 C HIS B 5 6.665 -7.669 3.962 1.00 0.00 C ATOM 386 O HIS B 5 7.809 -7.887 3.616 1.00 0.00 O ATOM 387 CB HIS B 5 5.522 -5.506 3.433 1.00 0.00 C ATOM 388 CG HIS B 5 6.443 -4.478 2.835 1.00 0.00 C ATOM 389 ND1 HIS B 5 7.801 -4.702 2.684 1.00 0.00 N ATOM 390 CD2 HIS B 5 6.220 -3.205 2.372 1.00 0.00 C ATOM 391 CE1 HIS B 5 8.340 -3.591 2.158 1.00 0.00 C ATOM 392 NE2 HIS B 5 7.420 -2.646 1.945 1.00 0.00 N ATOM 0 HA HIS B 5 5.576 -6.441 5.374 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.167 -6.182 2.655 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.644 -5.016 3.854 1.00 0.00 H new ATOM 0 HD1 HIS B 5 8.301 -5.557 2.928 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.259 -2.713 2.344 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.390 -3.475 1.934 1.00 0.00 H new ATOM 400 N LEU B 6 5.745 -8.593 3.878 1.00 0.00 N ATOM 401 CA LEU B 6 6.085 -9.946 3.351 1.00 0.00 C ATOM 402 C LEU B 6 6.015 -9.955 1.820 1.00 0.00 C ATOM 403 O LEU B 6 6.448 -10.893 1.181 1.00 0.00 O ATOM 404 CB LEU B 6 5.093 -10.970 3.907 1.00 0.00 C ATOM 405 CG LEU B 6 5.329 -11.149 5.408 1.00 0.00 C ATOM 406 CD1 LEU B 6 6.799 -11.487 5.657 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.976 -9.851 6.138 1.00 0.00 C ATOM 0 H LEU B 6 4.771 -8.468 4.152 1.00 0.00 H new ATOM 0 HA LEU B 6 7.098 -10.201 3.661 1.00 0.00 H new ATOM 0 HB2 LEU B 6 4.071 -10.637 3.726 1.00 0.00 H new ATOM 0 HB3 LEU B 6 5.213 -11.924 3.393 1.00 0.00 H new ATOM 0 HG LEU B 6 4.701 -11.959 5.779 1.00 0.00 H new ATOM 0 HD11 LEU B 6 6.967 -11.614 6.726 1.00 0.00 H new ATOM 0 HD12 LEU B 6 7.053 -12.411 5.137 1.00 0.00 H new ATOM 0 HD13 LEU B 6 7.427 -10.677 5.285 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.144 -9.978 7.207 1.00 0.00 H new ATOM 0 HD22 LEU B 6 5.604 -9.042 5.766 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.928 -9.608 5.962 1.00 0.00 H new ATOM 419 N CYS B 7 5.469 -8.929 1.224 1.00 0.00 N ATOM 420 CA CYS B 7 5.374 -8.898 -0.266 1.00 0.00 C ATOM 421 C CYS B 7 4.495 -10.058 -0.740 1.00 0.00 C ATOM 422 O CYS B 7 4.936 -11.185 -0.846 1.00 0.00 O ATOM 423 CB CYS B 7 6.777 -9.023 -0.873 1.00 0.00 C ATOM 424 SG CYS B 7 6.657 -9.383 -2.646 1.00 0.00 S ATOM 0 H CYS B 7 5.086 -8.113 1.702 1.00 0.00 H new ATOM 0 HA CYS B 7 4.931 -7.955 -0.586 1.00 0.00 H new ATOM 0 HB2 CYS B 7 7.333 -8.098 -0.718 1.00 0.00 H new ATOM 0 HB3 CYS B 7 7.331 -9.815 -0.369 1.00 0.00 H new ATOM 429 N GLY B 8 3.251 -9.786 -1.020 1.00 0.00 N ATOM 430 CA GLY B 8 2.330 -10.864 -1.483 1.00 0.00 C ATOM 431 C GLY B 8 0.942 -10.620 -0.890 1.00 0.00 C ATOM 432 O GLY B 8 -0.045 -11.175 -1.333 1.00 0.00 O ATOM 0 H GLY B 8 2.830 -8.860 -0.948 1.00 0.00 H new ATOM 0 HA2 GLY B 8 2.278 -10.873 -2.572 1.00 0.00 H new ATOM 0 HA3 GLY B 8 2.706 -11.839 -1.173 1.00 0.00 H new ATOM 436 N SER B 9 0.865 -9.787 0.109 1.00 0.00 N ATOM 437 CA SER B 9 -0.446 -9.486 0.747 1.00 0.00 C ATOM 438 C SER B 9 -0.253 -8.332 1.729 1.00 0.00 C ATOM 439 O SER B 9 -1.068 -7.435 1.825 1.00 0.00 O ATOM 440 CB SER B 9 -0.947 -10.721 1.497 1.00 0.00 C ATOM 441 OG SER B 9 -2.127 -10.386 2.217 1.00 0.00 O ATOM 0 H SER B 9 1.662 -9.297 0.515 1.00 0.00 H new ATOM 0 HA SER B 9 -1.178 -9.212 -0.013 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.153 -11.529 0.795 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.179 -11.081 2.182 1.00 0.00 H new ATOM 0 HG SER B 9 -2.452 -11.176 2.698 1.00 0.00 H new ATOM 447 N HIS B 10 0.832 -8.348 2.452 1.00 0.00 N ATOM 448 CA HIS B 10 1.106 -7.261 3.425 1.00 0.00 C ATOM 449 C HIS B 10 1.438 -5.973 2.667 1.00 0.00 C ATOM 450 O HIS B 10 1.069 -4.889 3.072 1.00 0.00 O ATOM 451 CB HIS B 10 2.297 -7.652 4.300 1.00 0.00 C ATOM 452 CG HIS B 10 1.932 -8.838 5.151 1.00 0.00 C ATOM 453 ND1 HIS B 10 1.749 -10.104 4.616 1.00 0.00 N ATOM 454 CD2 HIS B 10 1.721 -8.968 6.502 1.00 0.00 C ATOM 455 CE1 HIS B 10 1.442 -10.932 5.631 1.00 0.00 C ATOM 456 NE2 HIS B 10 1.411 -10.291 6.803 1.00 0.00 N ATOM 0 H HIS B 10 1.545 -9.076 2.408 1.00 0.00 H new ATOM 0 HA HIS B 10 0.228 -7.102 4.051 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.157 -7.892 3.675 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.587 -6.813 4.933 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.786 -8.165 7.222 1.00 0.00 H new ATOM 0 HE1 HIS B 10 1.244 -11.987 5.513 1.00 0.00 H new ATOM 0 HE2 HIS B 10 1.205 -10.686 7.720 1.00 0.00 H new ATOM 464 N LEU B 11 2.140 -6.085 1.570 1.00 0.00 N ATOM 465 CA LEU B 11 2.504 -4.868 0.791 1.00 0.00 C ATOM 466 C LEU B 11 1.234 -4.100 0.425 1.00 0.00 C ATOM 467 O LEU B 11 1.156 -2.899 0.593 1.00 0.00 O ATOM 468 CB LEU B 11 3.239 -5.282 -0.486 1.00 0.00 C ATOM 469 CG LEU B 11 4.332 -4.259 -0.801 1.00 0.00 C ATOM 470 CD1 LEU B 11 4.865 -4.499 -2.215 1.00 0.00 C ATOM 471 CD2 LEU B 11 3.749 -2.846 -0.711 1.00 0.00 C ATOM 0 H LEU B 11 2.476 -6.966 1.181 1.00 0.00 H new ATOM 0 HA LEU B 11 3.153 -4.230 1.392 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.678 -6.272 -0.361 1.00 0.00 H new ATOM 0 HB3 LEU B 11 2.537 -5.347 -1.317 1.00 0.00 H new ATOM 0 HG LEU B 11 5.145 -4.365 -0.083 1.00 0.00 H new ATOM 0 HD11 LEU B 11 5.644 -3.770 -2.439 1.00 0.00 H new ATOM 0 HD12 LEU B 11 5.280 -5.505 -2.282 1.00 0.00 H new ATOM 0 HD13 LEU B 11 4.052 -4.393 -2.933 1.00 0.00 H new ATOM 0 HD21 LEU B 11 4.527 -2.116 -0.935 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.936 -2.742 -1.429 1.00 0.00 H new ATOM 0 HD23 LEU B 11 3.369 -2.673 0.296 1.00 0.00 H new ATOM 483 N VAL B 12 0.230 -4.780 -0.059 1.00 0.00 N ATOM 484 CA VAL B 12 -1.033 -4.074 -0.411 1.00 0.00 C ATOM 485 C VAL B 12 -1.713 -3.631 0.879 1.00 0.00 C ATOM 486 O VAL B 12 -2.166 -2.510 1.003 1.00 0.00 O ATOM 487 CB VAL B 12 -1.961 -5.014 -1.186 1.00 0.00 C ATOM 488 CG1 VAL B 12 -1.317 -5.385 -2.522 1.00 0.00 C ATOM 489 CG2 VAL B 12 -2.201 -6.286 -0.368 1.00 0.00 C ATOM 0 H VAL B 12 0.230 -5.786 -0.225 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.812 -3.209 -1.037 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.911 -4.512 -1.368 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -1.979 -6.054 -3.072 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.147 -4.481 -3.107 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.365 -5.885 -2.341 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.862 -6.954 -0.920 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.250 -6.786 -0.185 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.663 -6.025 0.584 1.00 0.00 H new ATOM 499 N GLU B 13 -1.769 -4.496 1.851 1.00 0.00 N ATOM 500 CA GLU B 13 -2.397 -4.116 3.140 1.00 0.00 C ATOM 501 C GLU B 13 -1.711 -2.852 3.653 1.00 0.00 C ATOM 502 O GLU B 13 -2.304 -2.040 4.334 1.00 0.00 O ATOM 503 CB GLU B 13 -2.219 -5.249 4.153 1.00 0.00 C ATOM 504 CG GLU B 13 -3.345 -6.271 3.980 1.00 0.00 C ATOM 505 CD GLU B 13 -3.830 -6.734 5.355 1.00 0.00 C ATOM 506 OE1 GLU B 13 -4.053 -5.883 6.200 1.00 0.00 O ATOM 507 OE2 GLU B 13 -3.971 -7.931 5.539 1.00 0.00 O ATOM 0 H GLU B 13 -1.407 -5.448 1.807 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.463 -3.934 3.001 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.252 -5.730 4.010 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -2.229 -4.849 5.167 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -4.170 -5.828 3.422 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -2.990 -7.124 3.401 1.00 0.00 H new ATOM 514 N ALA B 14 -0.458 -2.680 3.322 1.00 0.00 N ATOM 515 CA ALA B 14 0.272 -1.470 3.782 1.00 0.00 C ATOM 516 C ALA B 14 -0.308 -0.243 3.084 1.00 0.00 C ATOM 517 O ALA B 14 -0.607 0.754 3.706 1.00 0.00 O ATOM 518 CB ALA B 14 1.755 -1.604 3.434 1.00 0.00 C ATOM 0 H ALA B 14 0.088 -3.327 2.753 1.00 0.00 H new ATOM 0 HA ALA B 14 0.165 -1.364 4.862 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.290 -0.716 3.772 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.166 -2.485 3.927 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.868 -1.707 2.355 1.00 0.00 H new ATOM 524 N LEU B 15 -0.489 -0.317 1.797 1.00 0.00 N ATOM 525 CA LEU B 15 -1.069 0.840 1.060 1.00 0.00 C ATOM 526 C LEU B 15 -2.483 1.077 1.572 1.00 0.00 C ATOM 527 O LEU B 15 -2.931 2.197 1.699 1.00 0.00 O ATOM 528 CB LEU B 15 -1.100 0.530 -0.439 1.00 0.00 C ATOM 529 CG LEU B 15 -1.351 1.816 -1.225 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.760 2.331 -0.928 1.00 0.00 C ATOM 531 CD2 LEU B 15 -0.322 2.871 -0.814 1.00 0.00 C ATOM 0 H LEU B 15 -0.261 -1.128 1.222 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.463 1.732 1.220 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.155 0.082 -0.747 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.883 -0.198 -0.654 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.259 1.614 -2.292 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.938 3.248 -1.489 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.492 1.578 -1.221 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.856 2.534 0.139 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.499 3.789 -1.374 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.414 3.073 0.253 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.681 2.503 -1.028 1.00 0.00 H new ATOM 543 N TYR B 16 -3.184 0.031 1.891 1.00 0.00 N ATOM 544 CA TYR B 16 -4.554 0.208 2.425 1.00 0.00 C ATOM 545 C TYR B 16 -4.438 0.847 3.805 1.00 0.00 C ATOM 546 O TYR B 16 -5.090 1.825 4.114 1.00 0.00 O ATOM 547 CB TYR B 16 -5.241 -1.155 2.547 1.00 0.00 C ATOM 548 CG TYR B 16 -5.689 -1.624 1.184 1.00 0.00 C ATOM 549 CD1 TYR B 16 -4.779 -1.660 0.120 1.00 0.00 C ATOM 550 CD2 TYR B 16 -7.015 -2.026 0.984 1.00 0.00 C ATOM 551 CE1 TYR B 16 -5.196 -2.096 -1.143 1.00 0.00 C ATOM 552 CE2 TYR B 16 -7.432 -2.462 -0.280 1.00 0.00 C ATOM 553 CZ TYR B 16 -6.522 -2.498 -1.343 1.00 0.00 C ATOM 554 OH TYR B 16 -6.933 -2.927 -2.589 1.00 0.00 O ATOM 0 H TYR B 16 -2.868 -0.935 1.805 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.144 0.838 1.759 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.555 -1.881 2.984 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -6.098 -1.082 3.217 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -3.756 -1.351 0.274 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -7.717 -2.000 1.805 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -4.494 -2.122 -1.964 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -8.455 -2.770 -0.434 1.00 0.00 H new ATOM 0 HH TYR B 16 -7.882 -3.170 -2.555 1.00 0.00 H new ATOM 564 N LEU B 17 -3.606 0.288 4.638 1.00 0.00 N ATOM 565 CA LEU B 17 -3.426 0.837 6.009 1.00 0.00 C ATOM 566 C LEU B 17 -2.706 2.187 5.976 1.00 0.00 C ATOM 567 O LEU B 17 -3.063 3.098 6.696 1.00 0.00 O ATOM 568 CB LEU B 17 -2.626 -0.152 6.858 1.00 0.00 C ATOM 569 CG LEU B 17 -3.379 -0.432 8.160 1.00 0.00 C ATOM 570 CD1 LEU B 17 -2.630 -1.494 8.966 1.00 0.00 C ATOM 571 CD2 LEU B 17 -3.474 0.857 8.980 1.00 0.00 C ATOM 0 H LEU B 17 -3.039 -0.532 4.425 1.00 0.00 H new ATOM 0 HA LEU B 17 -4.412 0.988 6.448 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -2.473 -1.080 6.307 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.639 0.255 7.077 1.00 0.00 H new ATOM 0 HG LEU B 17 -4.381 -0.792 7.929 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -3.167 -1.693 9.893 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -2.561 -2.412 8.383 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.627 -1.135 9.197 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -4.010 0.659 9.908 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -2.471 1.217 9.210 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -4.008 1.614 8.407 1.00 0.00 H new ATOM 583 N VAL B 18 -1.695 2.337 5.164 1.00 0.00 N ATOM 584 CA VAL B 18 -0.985 3.648 5.136 1.00 0.00 C ATOM 585 C VAL B 18 -2.018 4.727 4.841 1.00 0.00 C ATOM 586 O VAL B 18 -2.094 5.735 5.514 1.00 0.00 O ATOM 587 CB VAL B 18 0.101 3.666 4.048 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.116 2.546 4.277 1.00 0.00 C ATOM 589 CG2 VAL B 18 -0.547 3.491 2.682 1.00 0.00 C ATOM 0 H VAL B 18 -1.335 1.624 4.530 1.00 0.00 H new ATOM 0 HA VAL B 18 -0.498 3.821 6.096 1.00 0.00 H new ATOM 0 HB VAL B 18 0.622 4.622 4.093 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.875 2.578 3.496 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.590 2.678 5.249 1.00 0.00 H new ATOM 0 HG13 VAL B 18 0.607 1.583 4.250 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.222 3.504 1.910 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -1.077 2.539 2.650 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -1.251 4.305 2.506 1.00 0.00 H new ATOM 599 N CYS B 19 -2.829 4.502 3.851 1.00 0.00 N ATOM 600 CA CYS B 19 -3.889 5.484 3.502 1.00 0.00 C ATOM 601 C CYS B 19 -4.598 4.987 2.249 1.00 0.00 C ATOM 602 O CYS B 19 -4.974 5.755 1.386 1.00 0.00 O ATOM 603 CB CYS B 19 -3.272 6.863 3.241 1.00 0.00 C ATOM 604 SG CYS B 19 -2.379 6.850 1.667 1.00 0.00 S ATOM 0 H CYS B 19 -2.803 3.670 3.261 1.00 0.00 H new ATOM 0 HA CYS B 19 -4.596 5.579 4.326 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -4.053 7.623 3.219 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -2.593 7.127 4.052 1.00 0.00 H new ATOM 609 N GLY B 20 -4.768 3.700 2.138 1.00 0.00 N ATOM 610 CA GLY B 20 -5.439 3.149 0.925 1.00 0.00 C ATOM 611 C GLY B 20 -6.892 2.799 1.249 1.00 0.00 C ATOM 612 O GLY B 20 -7.749 2.815 0.389 1.00 0.00 O ATOM 0 H GLY B 20 -4.474 3.009 2.828 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -5.403 3.878 0.116 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -4.910 2.261 0.578 1.00 0.00 H new ATOM 616 N GLU B 21 -7.177 2.484 2.482 1.00 0.00 N ATOM 617 CA GLU B 21 -8.577 2.134 2.855 1.00 0.00 C ATOM 618 C GLU B 21 -9.527 3.232 2.368 1.00 0.00 C ATOM 619 O GLU B 21 -10.575 2.959 1.817 1.00 0.00 O ATOM 620 CB GLU B 21 -8.683 2.007 4.376 1.00 0.00 C ATOM 621 CG GLU B 21 -10.069 1.477 4.749 1.00 0.00 C ATOM 622 CD GLU B 21 -10.614 2.266 5.940 1.00 0.00 C ATOM 623 OE1 GLU B 21 -9.817 2.858 6.649 1.00 0.00 O ATOM 624 OE2 GLU B 21 -11.821 2.266 6.124 1.00 0.00 O ATOM 0 H GLU B 21 -6.503 2.454 3.247 1.00 0.00 H new ATOM 0 HA GLU B 21 -8.849 1.186 2.390 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -7.912 1.334 4.750 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -8.514 2.976 4.845 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -10.745 1.568 3.899 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -10.010 0.417 4.998 1.00 0.00 H new ATOM 631 N ARG B 22 -9.172 4.470 2.573 1.00 0.00 N ATOM 632 CA ARG B 22 -10.054 5.583 2.129 1.00 0.00 C ATOM 633 C ARG B 22 -10.105 5.630 0.601 1.00 0.00 C ATOM 634 O ARG B 22 -11.162 5.634 0.003 1.00 0.00 O ATOM 635 CB ARG B 22 -9.507 6.910 2.660 1.00 0.00 C ATOM 636 CG ARG B 22 -10.395 7.407 3.802 1.00 0.00 C ATOM 637 CD ARG B 22 -10.870 8.829 3.498 1.00 0.00 C ATOM 638 NE ARG B 22 -12.357 8.881 3.562 1.00 0.00 N ATOM 639 CZ ARG B 22 -13.068 8.510 2.532 1.00 0.00 C ATOM 640 NH1 ARG B 22 -13.239 7.241 2.280 1.00 0.00 N ATOM 641 NH2 ARG B 22 -13.608 9.408 1.754 1.00 0.00 N ATOM 0 H ARG B 22 -8.307 4.759 3.030 1.00 0.00 H new ATOM 0 HA ARG B 22 -11.059 5.419 2.517 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -8.484 6.779 3.011 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -9.477 7.650 1.860 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -11.252 6.745 3.925 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -9.842 7.390 4.741 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -10.440 9.528 4.215 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -10.527 9.135 2.510 1.00 0.00 H new ATOM 0 HE ARG B 22 -12.820 9.207 4.411 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -12.817 6.539 2.888 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -13.795 6.951 1.475 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -13.474 10.400 1.951 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -14.164 9.118 0.949 1.00 0.00 H new ATOM 655 N GLY B 23 -8.968 5.672 -0.033 1.00 0.00 N ATOM 656 CA GLY B 23 -8.943 5.726 -1.523 1.00 0.00 C ATOM 657 C GLY B 23 -9.335 4.364 -2.098 1.00 0.00 C ATOM 658 O GLY B 23 -9.530 4.217 -3.289 1.00 0.00 O ATOM 0 H GLY B 23 -8.052 5.671 0.416 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -9.630 6.493 -1.880 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -7.948 6.004 -1.869 1.00 0.00 H new ATOM 662 N PHE B 24 -9.450 3.367 -1.266 1.00 0.00 N ATOM 663 CA PHE B 24 -9.826 2.016 -1.771 1.00 0.00 C ATOM 664 C PHE B 24 -11.244 1.673 -1.314 1.00 0.00 C ATOM 665 O PHE B 24 -11.621 0.521 -1.234 1.00 0.00 O ATOM 666 CB PHE B 24 -8.853 0.978 -1.214 1.00 0.00 C ATOM 667 CG PHE B 24 -7.471 1.184 -1.803 1.00 0.00 C ATOM 668 CD1 PHE B 24 -7.267 2.108 -2.839 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.391 0.443 -1.311 1.00 0.00 C ATOM 670 CE1 PHE B 24 -5.987 2.287 -3.377 1.00 0.00 C ATOM 671 CE2 PHE B 24 -5.112 0.622 -1.849 1.00 0.00 C ATOM 672 CZ PHE B 24 -4.910 1.544 -2.882 1.00 0.00 C ATOM 0 H PHE B 24 -9.300 3.428 -0.259 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.784 2.013 -2.860 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -8.808 1.057 -0.128 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -9.209 -0.026 -1.446 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -8.098 2.682 -3.222 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.545 -0.269 -0.514 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.831 2.999 -4.174 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.280 0.048 -1.467 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.923 1.682 -3.297 1.00 0.00 H new