USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 257 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 -167:sc= -0.17! USER MOD Set 1.2: A 14 TYR OH : rot 165:sc= 0.0632 USER MOD Single : A 5 GLN : amide:sc= -0.425 K(o=-0.42,f=-3.9!) 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 15 GLN :FLIP amide:sc= -0.479 F(o=-1.2,f=-0.48) USER MOD Single : A 18 ASN : amide:sc= 0.0548 X(o=0.055,f=0) USER MOD Single : A 19 TYR OH : rot 164:sc= 2.29 USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.0615 X(o=-0.061,f=-0.49) USER MOD Single : B 4 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : B 5 HIS :FLIP no HD1:sc= -2.67! F(o=-3.3,f=-2.7!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.016 2.325 2.876 1.00 0.00 N ATOM 11 CA ILE A 2 -5.547 2.529 2.744 1.00 0.00 C ATOM 12 C ILE A 2 -5.303 3.872 2.065 1.00 0.00 C ATOM 13 O ILE A 2 -4.459 4.646 2.468 1.00 0.00 O ATOM 14 CB ILE A 2 -4.932 1.415 1.892 1.00 0.00 C ATOM 15 CG1 ILE A 2 -5.873 0.207 1.832 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.608 0.985 2.513 1.00 0.00 C ATOM 17 CD1 ILE A 2 -5.261 -0.868 0.930 1.00 0.00 C ATOM 0 HA ILE A 2 -5.087 2.511 3.732 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.771 1.790 0.881 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.035 -0.192 2.833 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.847 0.509 1.447 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.164 0.192 1.911 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.929 1.837 2.548 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.783 0.618 3.525 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.928 -1.729 0.885 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.121 -0.465 -0.073 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.297 -1.177 1.335 1.00 0.00 H new ATOM 29 N VAL A 3 -6.049 4.145 1.032 1.00 0.00 N ATOM 30 CA VAL A 3 -5.892 5.428 0.304 1.00 0.00 C ATOM 31 C VAL A 3 -5.700 6.568 1.315 1.00 0.00 C ATOM 32 O VAL A 3 -5.040 7.550 1.040 1.00 0.00 O ATOM 33 CB VAL A 3 -7.156 5.654 -0.542 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.446 7.148 -0.705 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.951 5.026 -1.922 1.00 0.00 C ATOM 0 H VAL A 3 -6.768 3.525 0.659 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.019 5.401 -0.348 1.00 0.00 H new ATOM 0 HB VAL A 3 -8.003 5.191 -0.036 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.345 7.281 -1.307 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.597 7.599 0.276 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.603 7.630 -1.200 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.843 5.182 -2.529 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.095 5.491 -2.410 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.769 3.957 -1.812 1.00 0.00 H new ATOM 45 N GLU A 4 -6.277 6.443 2.478 1.00 0.00 N ATOM 46 CA GLU A 4 -6.135 7.514 3.502 1.00 0.00 C ATOM 47 C GLU A 4 -4.671 7.955 3.599 1.00 0.00 C ATOM 48 O GLU A 4 -4.358 9.119 3.463 1.00 0.00 O ATOM 49 CB GLU A 4 -6.601 6.985 4.861 1.00 0.00 C ATOM 50 CG GLU A 4 -7.510 8.019 5.528 1.00 0.00 C ATOM 51 CD GLU A 4 -6.665 8.974 6.373 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.149 9.929 5.815 1.00 0.00 O ATOM 53 OE2 GLU A 4 -6.548 8.736 7.563 1.00 0.00 O ATOM 0 H GLU A 4 -6.842 5.643 2.763 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.746 8.369 3.213 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.136 6.044 4.733 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.740 6.778 5.497 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.060 8.577 4.771 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.248 7.519 6.155 1.00 0.00 H new ATOM 60 N GLN A 5 -3.772 7.041 3.842 1.00 0.00 N ATOM 61 CA GLN A 5 -2.338 7.435 3.950 1.00 0.00 C ATOM 62 C GLN A 5 -1.574 7.001 2.700 1.00 0.00 C ATOM 63 O GLN A 5 -0.520 7.525 2.397 1.00 0.00 O ATOM 64 CB GLN A 5 -1.712 6.779 5.183 1.00 0.00 C ATOM 65 CG GLN A 5 -2.727 6.765 6.329 1.00 0.00 C ATOM 66 CD GLN A 5 -2.094 7.384 7.577 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.015 7.939 7.513 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.724 7.312 8.717 1.00 0.00 N ATOM 0 H GLN A 5 -3.965 6.048 3.969 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.280 8.519 4.044 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.401 5.761 4.947 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.817 7.325 5.483 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.619 7.323 6.046 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.043 5.743 6.537 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.630 6.846 8.771 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.311 7.722 9.555 1.00 0.00 H new ATOM 77 N CYS A 6 -2.088 6.054 1.968 1.00 0.00 N ATOM 78 CA CYS A 6 -1.374 5.604 0.742 1.00 0.00 C ATOM 79 C CYS A 6 -1.857 6.425 -0.455 1.00 0.00 C ATOM 80 O CYS A 6 -1.829 5.975 -1.583 1.00 0.00 O ATOM 81 CB CYS A 6 -1.663 4.121 0.496 1.00 0.00 C ATOM 82 SG CYS A 6 -0.277 3.099 1.070 1.00 0.00 S ATOM 0 H CYS A 6 -2.967 5.574 2.164 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.301 5.745 0.872 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.576 3.831 1.016 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.833 3.949 -0.567 1.00 0.00 H new ATOM 87 N CYS A 7 -2.295 7.628 -0.214 1.00 0.00 N ATOM 88 CA CYS A 7 -2.778 8.484 -1.332 1.00 0.00 C ATOM 89 C CYS A 7 -3.059 9.892 -0.807 1.00 0.00 C ATOM 90 O CYS A 7 -2.863 10.873 -1.497 1.00 0.00 O ATOM 91 CB CYS A 7 -4.066 7.888 -1.903 1.00 0.00 C ATOM 92 SG CYS A 7 -4.644 8.904 -3.283 1.00 0.00 S ATOM 0 H CYS A 7 -2.340 8.056 0.711 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.019 8.531 -2.113 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.888 6.867 -2.240 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.831 7.840 -1.128 1.00 0.00 H new ATOM 97 N THR A 8 -3.516 9.999 0.411 1.00 0.00 N ATOM 98 CA THR A 8 -3.806 11.340 0.985 1.00 0.00 C ATOM 99 C THR A 8 -2.690 11.708 1.972 1.00 0.00 C ATOM 100 O THR A 8 -2.623 12.816 2.467 1.00 0.00 O ATOM 101 CB THR A 8 -5.173 11.295 1.693 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.191 11.631 0.761 1.00 0.00 O ATOM 103 CG2 THR A 8 -5.214 12.283 2.862 1.00 0.00 C ATOM 0 H THR A 8 -3.701 9.212 1.033 1.00 0.00 H new ATOM 0 HA THR A 8 -3.844 12.096 0.201 1.00 0.00 H new ATOM 0 HB THR A 8 -5.332 10.289 2.082 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.064 11.602 1.206 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.189 12.233 3.346 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.437 12.027 3.583 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.045 13.294 2.490 1.00 0.00 H new ATOM 111 N SER A 9 -1.816 10.781 2.262 1.00 0.00 N ATOM 112 CA SER A 9 -0.709 11.063 3.213 1.00 0.00 C ATOM 113 C SER A 9 0.592 10.460 2.675 1.00 0.00 C ATOM 114 O SER A 9 0.783 10.339 1.481 1.00 0.00 O ATOM 115 CB SER A 9 -1.047 10.425 4.555 1.00 0.00 C ATOM 116 OG SER A 9 -0.678 11.306 5.607 1.00 0.00 O ATOM 0 H SER A 9 -1.824 9.836 1.877 1.00 0.00 H new ATOM 0 HA SER A 9 -0.583 12.139 3.332 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.114 10.207 4.607 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.522 9.476 4.661 1.00 0.00 H new ATOM 0 HG SER A 9 -0.897 10.896 6.469 1.00 0.00 H new ATOM 122 N ILE A 10 1.485 10.072 3.546 1.00 0.00 N ATOM 123 CA ILE A 10 2.765 9.469 3.082 1.00 0.00 C ATOM 124 C ILE A 10 2.755 7.972 3.394 1.00 0.00 C ATOM 125 O ILE A 10 2.586 7.565 4.526 1.00 0.00 O ATOM 126 CB ILE A 10 3.938 10.137 3.805 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.046 11.597 3.359 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.238 9.406 3.464 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.969 11.675 1.832 1.00 0.00 C ATOM 0 H ILE A 10 1.382 10.147 4.558 1.00 0.00 H new ATOM 0 HA ILE A 10 2.874 9.619 2.008 1.00 0.00 H new ATOM 0 HB ILE A 10 3.770 10.093 4.881 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.243 12.184 3.804 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.985 12.026 3.708 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.070 9.884 3.980 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.164 8.366 3.780 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.407 9.447 2.388 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.046 12.715 1.516 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.788 11.102 1.397 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.018 11.263 1.494 1.00 0.00 H new ATOM 141 N CYS A 11 2.930 7.147 2.399 1.00 0.00 N ATOM 142 CA CYS A 11 2.925 5.676 2.642 1.00 0.00 C ATOM 143 C CYS A 11 4.343 5.123 2.481 1.00 0.00 C ATOM 144 O CYS A 11 5.037 5.434 1.534 1.00 0.00 O ATOM 145 CB CYS A 11 1.996 4.999 1.633 1.00 0.00 C ATOM 146 SG CYS A 11 0.633 4.189 2.507 1.00 0.00 S ATOM 0 H CYS A 11 3.076 7.427 1.429 1.00 0.00 H new ATOM 0 HA CYS A 11 2.573 5.477 3.654 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.604 5.737 0.933 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.551 4.267 1.047 1.00 0.00 H new ATOM 151 N SER A 12 4.779 4.306 3.402 1.00 0.00 N ATOM 152 CA SER A 12 6.149 3.733 3.306 1.00 0.00 C ATOM 153 C SER A 12 6.060 2.238 2.987 1.00 0.00 C ATOM 154 O SER A 12 4.994 1.654 2.996 1.00 0.00 O ATOM 155 CB SER A 12 6.869 3.926 4.638 1.00 0.00 C ATOM 156 OG SER A 12 5.910 4.155 5.661 1.00 0.00 O ATOM 0 H SER A 12 4.243 4.011 4.218 1.00 0.00 H new ATOM 0 HA SER A 12 6.700 4.239 2.513 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.465 3.044 4.873 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.557 4.769 4.574 1.00 0.00 H new ATOM 0 HG SER A 12 6.362 4.486 6.465 1.00 0.00 H new ATOM 162 N LEU A 13 7.172 1.614 2.704 1.00 0.00 N ATOM 163 CA LEU A 13 7.149 0.159 2.385 1.00 0.00 C ATOM 164 C LEU A 13 6.767 -0.640 3.632 1.00 0.00 C ATOM 165 O LEU A 13 6.043 -1.612 3.560 1.00 0.00 O ATOM 166 CB LEU A 13 8.528 -0.283 1.906 1.00 0.00 C ATOM 167 CG LEU A 13 8.357 -1.336 0.814 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.582 -2.531 1.372 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.585 -0.730 -0.360 1.00 0.00 C ATOM 0 H LEU A 13 8.094 2.049 2.680 1.00 0.00 H new ATOM 0 HA LEU A 13 6.414 -0.021 1.600 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.086 0.571 1.522 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.103 -0.691 2.737 1.00 0.00 H new ATOM 0 HG LEU A 13 9.337 -1.668 0.473 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.460 -3.282 0.592 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.132 -2.962 2.209 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.601 -2.201 1.714 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.462 -1.481 -1.141 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.605 -0.398 -0.018 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.138 0.121 -0.758 1.00 0.00 H new ATOM 181 N TYR A 14 7.249 -0.240 4.778 1.00 0.00 N ATOM 182 CA TYR A 14 6.912 -0.983 6.024 1.00 0.00 C ATOM 183 C TYR A 14 5.437 -0.761 6.362 1.00 0.00 C ATOM 184 O TYR A 14 4.779 -1.625 6.907 1.00 0.00 O ATOM 185 CB TYR A 14 7.786 -0.475 7.174 1.00 0.00 C ATOM 186 CG TYR A 14 7.391 0.939 7.522 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.319 1.173 8.393 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.100 2.019 6.976 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.954 2.486 8.718 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.734 3.332 7.302 1.00 0.00 C ATOM 191 CZ TYR A 14 6.661 3.565 8.173 1.00 0.00 C ATOM 192 OH TYR A 14 6.302 4.860 8.492 1.00 0.00 O ATOM 0 H TYR A 14 7.860 0.567 4.904 1.00 0.00 H new ATOM 0 HA TYR A 14 7.095 -2.047 5.876 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.671 -1.121 8.045 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.837 -0.510 6.888 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.774 0.341 8.814 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.927 1.839 6.305 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.127 2.666 9.389 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.279 4.164 6.882 1.00 0.00 H new ATOM 0 HH TYR A 14 7.022 5.472 8.233 1.00 0.00 H new ATOM 202 N GLN A 15 4.911 0.388 6.041 1.00 0.00 N ATOM 203 CA GLN A 15 3.478 0.660 6.343 1.00 0.00 C ATOM 204 C GLN A 15 2.601 -0.289 5.536 1.00 0.00 C ATOM 205 O GLN A 15 1.645 -0.841 6.044 1.00 0.00 O ATOM 206 CB GLN A 15 3.142 2.108 5.977 1.00 0.00 C ATOM 207 CG GLN A 15 1.708 2.424 6.408 1.00 0.00 C ATOM 208 CD GLN A 15 1.617 2.410 7.935 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.420 1.278 8.554 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 1.727 3.439 8.571 1.00 0.00 N flip ATOM 0 H GLN A 15 5.411 1.150 5.583 1.00 0.00 H new ATOM 0 HA GLN A 15 3.295 0.506 7.407 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.838 2.789 6.466 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.252 2.258 4.903 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.409 3.399 6.025 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.021 1.691 5.986 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.881 4.324 8.087 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.665 3.418 9.589 1.00 0.00 H new ATOM 219 N LEU A 16 2.911 -0.500 4.288 1.00 0.00 N ATOM 220 CA LEU A 16 2.086 -1.421 3.489 1.00 0.00 C ATOM 221 C LEU A 16 2.431 -2.846 3.904 1.00 0.00 C ATOM 222 O LEU A 16 1.597 -3.728 3.891 1.00 0.00 O ATOM 223 CB LEU A 16 2.346 -1.165 1.997 1.00 0.00 C ATOM 224 CG LEU A 16 3.301 -2.201 1.396 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.595 -3.552 1.286 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.710 -1.741 0.001 1.00 0.00 C ATOM 0 H LEU A 16 3.697 -0.073 3.797 1.00 0.00 H new ATOM 0 HA LEU A 16 1.022 -1.262 3.663 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.400 -1.186 1.455 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.765 -0.167 1.868 1.00 0.00 H new ATOM 0 HG LEU A 16 4.179 -2.302 2.035 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.278 -4.286 0.858 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.283 -3.881 2.277 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.719 -3.454 0.644 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.390 -2.471 -0.438 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.823 -1.649 -0.626 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.209 -0.774 0.068 1.00 0.00 H new ATOM 238 N GLU A 17 3.647 -3.076 4.306 1.00 0.00 N ATOM 239 CA GLU A 17 4.013 -4.437 4.760 1.00 0.00 C ATOM 240 C GLU A 17 3.022 -4.809 5.854 1.00 0.00 C ATOM 241 O GLU A 17 2.688 -5.959 6.061 1.00 0.00 O ATOM 242 CB GLU A 17 5.437 -4.427 5.312 1.00 0.00 C ATOM 243 CG GLU A 17 6.400 -4.973 4.255 1.00 0.00 C ATOM 244 CD GLU A 17 7.837 -4.866 4.767 1.00 0.00 C ATOM 245 OE1 GLU A 17 8.078 -5.281 5.888 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.673 -4.371 4.029 1.00 0.00 O ATOM 0 H GLU A 17 4.396 -2.385 4.339 1.00 0.00 H new ATOM 0 HA GLU A 17 3.977 -5.157 3.943 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.723 -3.413 5.590 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.492 -5.033 6.216 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.159 -6.012 4.031 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.292 -4.414 3.326 1.00 0.00 H new ATOM 253 N ASN A 18 2.525 -3.810 6.528 1.00 0.00 N ATOM 254 CA ASN A 18 1.519 -4.033 7.593 1.00 0.00 C ATOM 255 C ASN A 18 0.187 -4.379 6.924 1.00 0.00 C ATOM 256 O ASN A 18 -0.629 -5.100 7.464 1.00 0.00 O ATOM 257 CB ASN A 18 1.383 -2.746 8.415 1.00 0.00 C ATOM 258 CG ASN A 18 2.167 -2.886 9.721 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.598 -3.169 10.757 1.00 0.00 O ATOM 260 ND2 ASN A 18 3.458 -2.697 9.715 1.00 0.00 N ATOM 0 H ASN A 18 2.780 -2.834 6.380 1.00 0.00 H new ATOM 0 HA ASN A 18 1.818 -4.847 8.253 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.757 -1.896 7.844 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.333 -2.548 8.629 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.991 -2.787 10.580 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.935 -2.460 8.845 1.00 0.00 H new ATOM 267 N TYR A 19 -0.024 -3.874 5.736 1.00 0.00 N ATOM 268 CA TYR A 19 -1.281 -4.171 4.997 1.00 0.00 C ATOM 269 C TYR A 19 -1.428 -5.685 4.845 1.00 0.00 C ATOM 270 O TYR A 19 -2.521 -6.214 4.808 1.00 0.00 O ATOM 271 CB TYR A 19 -1.207 -3.526 3.606 1.00 0.00 C ATOM 272 CG TYR A 19 -1.140 -2.018 3.729 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.207 -1.400 4.987 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.007 -1.237 2.574 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.142 -0.005 5.086 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.941 0.157 2.674 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.008 0.775 3.929 1.00 0.00 C ATOM 278 OH TYR A 19 -0.944 2.149 4.027 1.00 0.00 O ATOM 0 H TYR A 19 0.629 -3.263 5.244 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.136 -3.773 5.543 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.330 -3.894 3.073 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.080 -3.811 3.018 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.309 -2.000 5.879 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.955 -1.711 1.605 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.195 0.470 6.054 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.838 0.757 1.782 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.601 2.521 3.188 1.00 0.00 H new ATOM 288 N CYS A 20 -0.329 -6.385 4.751 1.00 0.00 N ATOM 289 CA CYS A 20 -0.398 -7.866 4.595 1.00 0.00 C ATOM 290 C CYS A 20 0.188 -8.541 5.836 1.00 0.00 C ATOM 291 O CYS A 20 1.327 -8.965 5.844 1.00 0.00 O ATOM 292 CB CYS A 20 0.410 -8.280 3.363 1.00 0.00 C ATOM 293 SG CYS A 20 -0.388 -9.690 2.559 1.00 0.00 S ATOM 0 H CYS A 20 0.613 -5.995 4.776 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.437 -8.172 4.474 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.483 -7.445 2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.427 -8.542 3.654 1.00 0.00 H new ATOM 0 HG CYS A 20 0.299 -10.038 1.512 1.00 0.00 H new ATOM 352 N ASN B 3 8.705 7.947 0.290 1.00 0.00 N ATOM 353 CA ASN B 3 7.639 8.422 1.218 1.00 0.00 C ATOM 354 C ASN B 3 6.688 9.358 0.469 1.00 0.00 C ATOM 355 O ASN B 3 6.552 10.518 0.804 1.00 0.00 O ATOM 356 CB ASN B 3 8.281 9.174 2.385 1.00 0.00 C ATOM 357 CG ASN B 3 9.491 8.387 2.896 1.00 0.00 C ATOM 358 OD1 ASN B 3 10.561 8.456 2.326 1.00 0.00 O ATOM 359 ND2 ASN B 3 9.364 7.637 3.957 1.00 0.00 N ATOM 0 HA ASN B 3 7.080 7.567 1.598 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.590 10.169 2.064 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.556 9.309 3.188 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.163 7.109 4.307 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.465 7.579 4.436 1.00 0.00 H new ATOM 366 N GLN B 4 6.031 8.865 -0.545 1.00 0.00 N ATOM 367 CA GLN B 4 5.092 9.722 -1.314 1.00 0.00 C ATOM 368 C GLN B 4 3.722 9.044 -1.387 1.00 0.00 C ATOM 369 O GLN B 4 3.490 8.019 -0.775 1.00 0.00 O ATOM 370 CB GLN B 4 5.639 9.908 -2.728 1.00 0.00 C ATOM 371 CG GLN B 4 6.316 11.275 -2.844 1.00 0.00 C ATOM 372 CD GLN B 4 7.097 11.347 -4.157 1.00 0.00 C ATOM 373 OE1 GLN B 4 6.987 10.471 -4.992 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.890 12.360 -4.378 1.00 0.00 N ATOM 0 H GLN B 4 6.106 7.902 -0.873 1.00 0.00 H new ATOM 0 HA GLN B 4 4.990 10.690 -0.823 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.353 9.117 -2.959 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.830 9.829 -3.454 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.568 12.067 -2.809 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.987 11.433 -2.000 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.984 13.096 -3.678 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.416 12.415 -5.250 1.00 0.00 H new ATOM 383 N HIS B 5 2.813 9.609 -2.135 1.00 0.00 N ATOM 384 CA HIS B 5 1.466 9.006 -2.258 1.00 0.00 C ATOM 385 C HIS B 5 1.480 7.990 -3.403 1.00 0.00 C ATOM 386 O HIS B 5 1.881 8.296 -4.509 1.00 0.00 O ATOM 387 CB HIS B 5 0.441 10.103 -2.550 1.00 0.00 C ATOM 388 CG HIS B 5 0.772 11.322 -1.733 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.756 12.262 -1.877 1.00 0.00 N flip ATOM 390 CD2 HIS B 5 0.036 11.663 -0.617 1.00 0.00 C flip ATOM 391 CE1 HIS B 5 1.640 13.185 -0.860 1.00 0.00 C flip ATOM 392 NE2 HIS B 5 0.586 12.782 -0.122 1.00 0.00 N flip ATOM 0 H HIS B 5 2.952 10.468 -2.667 1.00 0.00 H new ATOM 0 HA HIS B 5 1.196 8.505 -1.328 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.448 10.350 -3.612 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.563 9.752 -2.311 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -0.817 11.133 -0.219 1.00 0.00 H new ATOM 0 HE1 HIS B 5 2.263 14.050 -0.690 1.00 0.00 H new ATOM 0 HE2 HIS B 5 0.249 13.268 0.709 1.00 0.00 H new ATOM 400 N LEU B 6 1.067 6.780 -3.148 1.00 0.00 N ATOM 401 CA LEU B 6 1.081 5.749 -4.223 1.00 0.00 C ATOM 402 C LEU B 6 -0.347 5.378 -4.625 1.00 0.00 C ATOM 403 O LEU B 6 -0.563 4.362 -5.227 1.00 0.00 O ATOM 404 CB LEU B 6 1.802 4.494 -3.717 1.00 0.00 C ATOM 405 CG LEU B 6 1.814 4.468 -2.187 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.386 4.305 -1.666 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.665 3.295 -1.704 1.00 0.00 C ATOM 0 H LEU B 6 0.721 6.461 -2.243 1.00 0.00 H new ATOM 0 HA LEU B 6 1.601 6.155 -5.091 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.305 3.602 -4.099 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.824 4.476 -4.096 1.00 0.00 H new ATOM 0 HG LEU B 6 2.233 5.402 -1.813 1.00 0.00 H new ATOM 0 HD11 LEU B 6 0.396 4.287 -0.576 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -0.224 5.141 -2.009 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -0.034 3.371 -2.041 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.674 3.276 -0.614 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.245 2.362 -2.080 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.684 3.409 -2.073 1.00 0.00 H new ATOM 419 N CYS B 7 -1.302 6.207 -4.291 1.00 0.00 N ATOM 420 CA CYS B 7 -2.755 5.965 -4.622 1.00 0.00 C ATOM 421 C CYS B 7 -3.007 4.711 -5.485 1.00 0.00 C ATOM 422 O CYS B 7 -2.356 4.470 -6.484 1.00 0.00 O ATOM 423 CB CYS B 7 -3.291 7.184 -5.368 1.00 0.00 C ATOM 424 SG CYS B 7 -4.955 7.578 -4.774 1.00 0.00 S ATOM 0 H CYS B 7 -1.136 7.076 -3.783 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.267 5.798 -3.674 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.629 8.036 -5.216 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.314 6.986 -6.440 1.00 0.00 H new ATOM 429 N GLY B 8 -4.002 3.947 -5.099 1.00 0.00 N ATOM 430 CA GLY B 8 -4.413 2.710 -5.845 1.00 0.00 C ATOM 431 C GLY B 8 -3.305 2.174 -6.757 1.00 0.00 C ATOM 432 O GLY B 8 -2.331 1.623 -6.302 1.00 0.00 O ATOM 0 H GLY B 8 -4.565 4.136 -4.270 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.696 1.937 -5.131 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.297 2.929 -6.444 1.00 0.00 H new ATOM 436 N SER B 9 -3.489 2.305 -8.046 1.00 0.00 N ATOM 437 CA SER B 9 -2.496 1.785 -9.042 1.00 0.00 C ATOM 438 C SER B 9 -1.078 1.713 -8.460 1.00 0.00 C ATOM 439 O SER B 9 -0.356 0.763 -8.693 1.00 0.00 O ATOM 440 CB SER B 9 -2.486 2.705 -10.263 1.00 0.00 C ATOM 441 OG SER B 9 -3.096 2.037 -11.360 1.00 0.00 O ATOM 0 H SER B 9 -4.302 2.760 -8.461 1.00 0.00 H new ATOM 0 HA SER B 9 -2.797 0.774 -9.317 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.021 3.628 -10.041 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.463 2.983 -10.515 1.00 0.00 H new ATOM 0 HG SER B 9 -3.093 2.625 -12.144 1.00 0.00 H new ATOM 447 N ASP B 10 -0.661 2.705 -7.726 1.00 0.00 N ATOM 448 CA ASP B 10 0.721 2.674 -7.166 1.00 0.00 C ATOM 449 C ASP B 10 0.734 2.002 -5.791 1.00 0.00 C ATOM 450 O ASP B 10 1.721 1.417 -5.391 1.00 0.00 O ATOM 451 CB ASP B 10 1.242 4.106 -7.038 1.00 0.00 C ATOM 452 CG ASP B 10 2.169 4.418 -8.216 1.00 0.00 C ATOM 453 OD1 ASP B 10 1.931 3.887 -9.288 1.00 0.00 O ATOM 454 OD2 ASP B 10 3.101 5.182 -8.025 1.00 0.00 O ATOM 0 H ASP B 10 -1.211 3.531 -7.490 1.00 0.00 H new ATOM 0 HA ASP B 10 1.360 2.101 -7.837 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.408 4.808 -7.022 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.779 4.227 -6.097 1.00 0.00 H new ATOM 459 N LEU B 11 -0.339 2.084 -5.057 1.00 0.00 N ATOM 460 CA LEU B 11 -0.361 1.455 -3.710 1.00 0.00 C ATOM 461 C LEU B 11 -0.642 -0.040 -3.859 1.00 0.00 C ATOM 462 O LEU B 11 -0.090 -0.858 -3.152 1.00 0.00 O ATOM 463 CB LEU B 11 -1.432 2.136 -2.846 1.00 0.00 C ATOM 464 CG LEU B 11 -2.820 1.592 -3.185 1.00 0.00 C ATOM 465 CD1 LEU B 11 -3.051 0.283 -2.436 1.00 0.00 C ATOM 466 CD2 LEU B 11 -3.878 2.609 -2.752 1.00 0.00 C ATOM 0 H LEU B 11 -1.199 2.558 -5.331 1.00 0.00 H new ATOM 0 HA LEU B 11 0.604 1.579 -3.219 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.217 1.968 -1.791 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.408 3.214 -3.009 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.890 1.417 -4.259 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -4.041 -0.105 -2.678 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.294 -0.444 -2.732 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.983 0.461 -1.363 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.870 2.226 -2.991 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.803 2.777 -1.678 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.715 3.550 -3.278 1.00 0.00 H new ATOM 478 N VAL B 12 -1.469 -0.407 -4.796 1.00 0.00 N ATOM 479 CA VAL B 12 -1.747 -1.850 -5.011 1.00 0.00 C ATOM 480 C VAL B 12 -0.539 -2.458 -5.726 1.00 0.00 C ATOM 481 O VAL B 12 -0.224 -3.619 -5.559 1.00 0.00 O ATOM 482 CB VAL B 12 -3.010 -2.019 -5.862 1.00 0.00 C ATOM 483 CG1 VAL B 12 -3.022 -0.972 -6.975 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.037 -3.420 -6.483 1.00 0.00 C ATOM 0 H VAL B 12 -1.963 0.230 -5.421 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.913 -2.353 -4.058 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.887 -1.889 -5.227 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.921 -1.094 -7.579 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.012 0.026 -6.536 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.142 -1.100 -7.605 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.938 -3.533 -7.087 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.158 -3.556 -7.113 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.034 -4.169 -5.691 1.00 0.00 H new ATOM 494 N GLU B 13 0.156 -1.667 -6.503 1.00 0.00 N ATOM 495 CA GLU B 13 1.359 -2.185 -7.203 1.00 0.00 C ATOM 496 C GLU B 13 2.392 -2.552 -6.142 1.00 0.00 C ATOM 497 O GLU B 13 2.956 -3.630 -6.148 1.00 0.00 O ATOM 498 CB GLU B 13 1.920 -1.100 -8.122 1.00 0.00 C ATOM 499 CG GLU B 13 1.480 -1.371 -9.562 1.00 0.00 C ATOM 500 CD GLU B 13 2.270 -0.473 -10.516 1.00 0.00 C ATOM 501 OE1 GLU B 13 3.419 -0.193 -10.217 1.00 0.00 O ATOM 502 OE2 GLU B 13 1.713 -0.081 -11.527 1.00 0.00 O ATOM 0 H GLU B 13 -0.061 -0.686 -6.680 1.00 0.00 H new ATOM 0 HA GLU B 13 1.109 -3.058 -7.806 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.568 -0.120 -7.802 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.008 -1.083 -8.060 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.645 -2.419 -9.812 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.412 -1.182 -9.669 1.00 0.00 H new ATOM 509 N ALA B 14 2.615 -1.670 -5.205 1.00 0.00 N ATOM 510 CA ALA B 14 3.578 -1.974 -4.117 1.00 0.00 C ATOM 511 C ALA B 14 3.020 -3.155 -3.331 1.00 0.00 C ATOM 512 O ALA B 14 3.737 -4.038 -2.905 1.00 0.00 O ATOM 513 CB ALA B 14 3.707 -0.757 -3.197 1.00 0.00 C ATOM 0 H ALA B 14 2.170 -0.754 -5.149 1.00 0.00 H new ATOM 0 HA ALA B 14 4.561 -2.212 -4.522 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.414 -0.979 -2.397 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.065 0.097 -3.772 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.734 -0.522 -2.766 1.00 0.00 H new ATOM 519 N LEU B 15 1.728 -3.178 -3.163 1.00 0.00 N ATOM 520 CA LEU B 15 1.077 -4.290 -2.432 1.00 0.00 C ATOM 521 C LEU B 15 1.488 -5.614 -3.077 1.00 0.00 C ATOM 522 O LEU B 15 1.536 -6.645 -2.436 1.00 0.00 O ATOM 523 CB LEU B 15 -0.442 -4.107 -2.547 1.00 0.00 C ATOM 524 CG LEU B 15 -0.993 -3.237 -1.402 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.618 -4.136 -0.338 1.00 0.00 C ATOM 526 CD2 LEU B 15 0.120 -2.396 -0.760 1.00 0.00 C ATOM 0 H LEU B 15 1.090 -2.461 -3.508 1.00 0.00 H new ATOM 0 HA LEU B 15 1.375 -4.294 -1.384 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.683 -3.645 -3.505 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.929 -5.082 -2.532 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.742 -2.562 -1.816 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.009 -3.522 0.473 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.430 -4.713 -0.780 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.862 -4.816 0.054 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.299 -1.792 0.045 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.888 -3.056 -0.357 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.562 -1.742 -1.512 1.00 0.00 H new ATOM 538 N TYR B 16 1.794 -5.587 -4.346 1.00 0.00 N ATOM 539 CA TYR B 16 2.212 -6.833 -5.043 1.00 0.00 C ATOM 540 C TYR B 16 3.670 -7.135 -4.694 1.00 0.00 C ATOM 541 O TYR B 16 3.962 -8.005 -3.898 1.00 0.00 O ATOM 542 CB TYR B 16 2.069 -6.637 -6.557 1.00 0.00 C ATOM 543 CG TYR B 16 2.862 -7.694 -7.291 1.00 0.00 C ATOM 544 CD1 TYR B 16 2.925 -9.000 -6.788 1.00 0.00 C ATOM 545 CD2 TYR B 16 3.537 -7.366 -8.475 1.00 0.00 C ATOM 546 CE1 TYR B 16 3.661 -9.979 -7.469 1.00 0.00 C ATOM 547 CE2 TYR B 16 4.272 -8.345 -9.156 1.00 0.00 C ATOM 548 CZ TYR B 16 4.334 -9.651 -8.653 1.00 0.00 C ATOM 549 OH TYR B 16 5.060 -10.615 -9.324 1.00 0.00 O ATOM 0 H TYR B 16 1.772 -4.751 -4.931 1.00 0.00 H new ATOM 0 HA TYR B 16 1.584 -7.666 -4.728 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.019 -6.695 -6.842 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.421 -5.645 -6.839 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.406 -9.252 -5.875 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.490 -6.359 -8.862 1.00 0.00 H new ATOM 0 HE1 TYR B 16 3.709 -10.986 -7.081 1.00 0.00 H new ATOM 0 HE2 TYR B 16 4.791 -8.093 -10.069 1.00 0.00 H new ATOM 0 HH TYR B 16 5.463 -10.222 -10.126 1.00 0.00 H new ATOM 559 N LEU B 17 4.589 -6.422 -5.285 1.00 0.00 N ATOM 560 CA LEU B 17 6.021 -6.663 -4.996 1.00 0.00 C ATOM 561 C LEU B 17 6.235 -6.788 -3.482 1.00 0.00 C ATOM 562 O LEU B 17 7.183 -7.397 -3.029 1.00 0.00 O ATOM 563 CB LEU B 17 6.841 -5.502 -5.564 1.00 0.00 C ATOM 564 CG LEU B 17 6.849 -4.334 -4.578 1.00 0.00 C ATOM 565 CD1 LEU B 17 8.203 -4.273 -3.868 1.00 0.00 C ATOM 566 CD2 LEU B 17 6.609 -3.025 -5.332 1.00 0.00 C ATOM 0 H LEU B 17 4.403 -5.679 -5.959 1.00 0.00 H new ATOM 0 HA LEU B 17 6.345 -7.594 -5.462 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.862 -5.829 -5.761 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.420 -5.181 -6.517 1.00 0.00 H new ATOM 0 HG LEU B 17 6.059 -4.478 -3.841 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.208 -3.440 -3.165 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.373 -5.204 -3.328 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.994 -4.131 -4.604 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.615 -2.193 -4.628 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.397 -2.881 -6.071 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.643 -3.067 -5.836 1.00 0.00 H new ATOM 578 N VAL B 18 5.364 -6.212 -2.697 1.00 0.00 N ATOM 579 CA VAL B 18 5.525 -6.299 -1.219 1.00 0.00 C ATOM 580 C VAL B 18 4.950 -7.625 -0.716 1.00 0.00 C ATOM 581 O VAL B 18 5.672 -8.570 -0.466 1.00 0.00 O ATOM 582 CB VAL B 18 4.784 -5.136 -0.560 1.00 0.00 C ATOM 583 CG1 VAL B 18 4.714 -5.363 0.950 1.00 0.00 C ATOM 584 CG2 VAL B 18 5.531 -3.831 -0.840 1.00 0.00 C ATOM 0 H VAL B 18 4.550 -5.686 -3.016 1.00 0.00 H new ATOM 0 HA VAL B 18 6.584 -6.247 -0.965 1.00 0.00 H new ATOM 0 HB VAL B 18 3.775 -5.075 -0.967 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.185 -4.533 1.419 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.183 -6.293 1.154 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.724 -5.425 1.356 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.003 -3.001 -0.370 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.540 -3.895 -0.434 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.583 -3.665 -1.916 1.00 0.00 H new