USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 SER OG : rot 180:sc= 0.631 USER MOD Set 1.2: B 3 ASN : amide:sc= 1.15 X(o=1.8,f=1.4) USER MOD Single : A 5 GLN : amide:sc= -0.146 X(o=-0.15,f=-0.16) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.236 K(o=0.24,f=-3.3!) USER MOD Single : A 18 ASN : amide:sc= 1.13 K(o=1.1,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ 132:sc= 0.0046 (180deg=0) USER MOD Single : B 4 GLN : amide:sc= 0.84 K(o=0.84,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.825 X(o=-0.83,f=-0.36) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.184 -1.026 -3.619 1.00 0.00 N ATOM 11 CA ILE A 2 0.301 0.171 -4.478 1.00 0.00 C ATOM 12 C ILE A 2 -0.483 1.359 -3.893 1.00 0.00 C ATOM 13 O ILE A 2 0.063 2.453 -3.714 1.00 0.00 O ATOM 14 CB ILE A 2 -0.106 -0.183 -5.929 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.070 1.036 -6.856 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.524 -0.773 -6.065 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.135 0.705 -8.339 1.00 0.00 C ATOM 0 HA ILE A 2 1.341 0.497 -4.507 1.00 0.00 H new ATOM 0 HB ILE A 2 0.572 -0.979 -6.239 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.637 1.812 -6.563 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.070 1.448 -6.718 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.728 -0.992 -7.113 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.593 -1.691 -5.482 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.255 -0.053 -5.696 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.003 1.607 -8.936 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.590 -0.049 -8.647 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.144 0.321 -8.490 1.00 0.00 H new ATOM 29 N VAL A 3 -1.730 1.113 -3.483 1.00 0.00 N ATOM 30 CA VAL A 3 -2.481 1.983 -2.568 1.00 0.00 C ATOM 31 C VAL A 3 -1.906 1.843 -1.157 1.00 0.00 C ATOM 32 O VAL A 3 -1.479 0.765 -0.737 1.00 0.00 O ATOM 33 CB VAL A 3 -3.996 1.708 -2.654 1.00 0.00 C ATOM 34 CG1 VAL A 3 -4.819 2.312 -1.509 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.517 2.324 -3.956 1.00 0.00 C ATOM 0 H VAL A 3 -2.256 0.292 -3.781 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.366 3.026 -2.863 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.113 0.626 -2.601 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.872 2.069 -1.650 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.476 1.902 -0.559 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.694 3.395 -1.503 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.588 2.143 -4.041 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.330 3.398 -3.951 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.004 1.870 -4.804 1.00 0.00 H new ATOM 45 N GLU A 4 -1.836 2.975 -0.460 1.00 0.00 N ATOM 46 CA GLU A 4 -1.047 3.192 0.768 1.00 0.00 C ATOM 47 C GLU A 4 0.478 2.963 0.633 1.00 0.00 C ATOM 48 O GLU A 4 1.194 2.925 1.635 1.00 0.00 O ATOM 49 CB GLU A 4 -1.686 2.501 1.994 1.00 0.00 C ATOM 50 CG GLU A 4 -3.120 2.963 2.300 1.00 0.00 C ATOM 51 CD GLU A 4 -3.173 4.440 2.737 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.261 5.332 1.859 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.128 4.718 3.961 1.00 0.00 O1- ATOM 0 H GLU A 4 -2.349 3.810 -0.743 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.101 4.265 0.950 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.691 1.424 1.829 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.062 2.687 2.868 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.741 2.825 1.415 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.542 2.337 3.087 1.00 0.00 H new ATOM 60 N GLN A 5 0.998 2.936 -0.601 1.00 0.00 N ATOM 61 CA GLN A 5 2.336 3.453 -0.915 1.00 0.00 C ATOM 62 C GLN A 5 2.193 4.826 -1.586 1.00 0.00 C ATOM 63 O GLN A 5 2.460 5.853 -0.964 1.00 0.00 O ATOM 64 CB GLN A 5 3.145 2.444 -1.759 1.00 0.00 C ATOM 65 CG GLN A 5 4.577 2.917 -2.067 1.00 0.00 C ATOM 66 CD GLN A 5 5.434 3.080 -0.813 1.00 0.00 C ATOM 67 OE1 GLN A 5 5.668 4.176 -0.324 1.00 0.00 O ATOM 68 NE2 GLN A 5 5.930 2.003 -0.238 1.00 0.00 N ATOM 0 H GLN A 5 0.504 2.556 -1.408 1.00 0.00 H new ATOM 0 HA GLN A 5 2.909 3.585 0.003 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.190 1.492 -1.230 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.620 2.262 -2.697 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.054 2.201 -2.736 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.533 3.869 -2.597 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.744 1.082 -0.634 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.500 2.091 0.603 1.00 0.00 H new ATOM 77 N CYS A 6 1.683 4.858 -2.821 1.00 0.00 N ATOM 78 CA CYS A 6 1.642 6.069 -3.651 1.00 0.00 C ATOM 79 C CYS A 6 0.656 7.138 -3.139 1.00 0.00 C ATOM 80 O CYS A 6 0.859 8.331 -3.373 1.00 0.00 O ATOM 81 CB CYS A 6 1.273 5.660 -5.081 1.00 0.00 C ATOM 82 SG CYS A 6 2.507 4.731 -6.033 1.00 0.00 S ATOM 0 H CYS A 6 1.283 4.038 -3.278 1.00 0.00 H new ATOM 0 HA CYS A 6 2.629 6.530 -3.609 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.363 5.061 -5.035 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.031 6.565 -5.638 1.00 0.00 H new ATOM 87 N CYS A 7 -0.412 6.730 -2.438 1.00 0.00 N ATOM 88 CA CYS A 7 -1.466 7.638 -1.963 1.00 0.00 C ATOM 89 C CYS A 7 -1.073 8.421 -0.686 1.00 0.00 C ATOM 90 O CYS A 7 -1.709 9.421 -0.349 1.00 0.00 O ATOM 91 CB CYS A 7 -2.754 6.823 -1.761 1.00 0.00 C ATOM 92 SG CYS A 7 -4.281 7.799 -1.617 1.00 0.00 S ATOM 0 H CYS A 7 -0.570 5.755 -2.183 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.625 8.406 -2.720 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.862 6.133 -2.598 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.643 6.218 -0.861 1.00 0.00 H new ATOM 97 N THR A 8 -0.022 7.978 0.020 1.00 0.00 N ATOM 98 CA THR A 8 0.446 8.547 1.303 1.00 0.00 C ATOM 99 C THR A 8 1.902 9.045 1.259 1.00 0.00 C ATOM 100 O THR A 8 2.263 9.980 1.982 1.00 0.00 O ATOM 101 CB THR A 8 0.200 7.537 2.436 1.00 0.00 C ATOM 102 OG1 THR A 8 0.407 8.131 3.699 1.00 0.00 O ATOM 103 CG2 THR A 8 1.091 6.300 2.337 1.00 0.00 C ATOM 0 H THR A 8 0.546 7.190 -0.291 1.00 0.00 H new ATOM 0 HA THR A 8 -0.141 9.444 1.502 1.00 0.00 H new ATOM 0 HB THR A 8 -0.838 7.224 2.327 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.243 7.469 4.403 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.870 5.625 3.164 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.902 5.790 1.392 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.138 6.601 2.384 1.00 0.00 H new ATOM 111 N SER A 9 2.720 8.481 0.365 1.00 0.00 N ATOM 112 CA SER A 9 4.123 8.843 0.121 1.00 0.00 C ATOM 113 C SER A 9 4.406 8.972 -1.380 1.00 0.00 C ATOM 114 O SER A 9 3.703 8.402 -2.216 1.00 0.00 O ATOM 115 CB SER A 9 5.057 7.783 0.723 1.00 0.00 C ATOM 116 OG SER A 9 4.949 7.752 2.140 1.00 0.00 O ATOM 0 H SER A 9 2.407 7.721 -0.239 1.00 0.00 H new ATOM 0 HA SER A 9 4.306 9.806 0.597 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.811 6.803 0.315 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.087 7.997 0.438 1.00 0.00 H new ATOM 0 HG SER A 9 5.552 7.068 2.499 1.00 0.00 H new ATOM 122 N ILE A 10 5.476 9.687 -1.736 1.00 0.00 N ATOM 123 CA ILE A 10 5.954 9.770 -3.124 1.00 0.00 C ATOM 124 C ILE A 10 6.402 8.383 -3.609 1.00 0.00 C ATOM 125 O ILE A 10 7.092 7.659 -2.886 1.00 0.00 O ATOM 126 CB ILE A 10 7.075 10.829 -3.249 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.478 12.219 -2.934 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.717 10.812 -4.645 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.431 13.410 -3.074 1.00 0.00 C ATOM 0 H ILE A 10 6.036 10.224 -1.074 1.00 0.00 H new ATOM 0 HA ILE A 10 5.138 10.094 -3.770 1.00 0.00 H new ATOM 0 HB ILE A 10 7.866 10.596 -2.537 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.625 12.383 -3.592 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.095 12.204 -1.914 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.500 11.569 -4.695 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.150 9.830 -4.835 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.958 11.025 -5.397 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.902 14.330 -2.828 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.274 13.283 -2.395 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.797 13.465 -4.099 1.00 0.00 H new ATOM 141 N CYS A 11 6.034 8.031 -4.844 1.00 0.00 N ATOM 142 CA CYS A 11 6.462 6.804 -5.519 1.00 0.00 C ATOM 143 C CYS A 11 7.017 7.091 -6.930 1.00 0.00 C ATOM 144 O CYS A 11 6.870 8.203 -7.453 1.00 0.00 O ATOM 145 CB CYS A 11 5.309 5.786 -5.489 1.00 0.00 C ATOM 146 SG CYS A 11 3.895 6.132 -6.569 1.00 0.00 S ATOM 0 H CYS A 11 5.415 8.606 -5.416 1.00 0.00 H new ATOM 0 HA CYS A 11 7.301 6.358 -4.985 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.710 4.808 -5.755 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.945 5.713 -4.464 1.00 0.00 H new ATOM 151 N SER A 12 7.683 6.102 -7.533 1.00 0.00 N ATOM 152 CA SER A 12 8.398 6.219 -8.816 1.00 0.00 C ATOM 153 C SER A 12 7.840 5.273 -9.880 1.00 0.00 C ATOM 154 O SER A 12 7.287 4.217 -9.566 1.00 0.00 O ATOM 155 CB SER A 12 9.899 5.948 -8.627 1.00 0.00 C ATOM 156 OG SER A 12 10.490 6.931 -7.793 1.00 0.00 O ATOM 0 H SER A 12 7.744 5.166 -7.132 1.00 0.00 H new ATOM 0 HA SER A 12 8.250 7.241 -9.164 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.042 4.960 -8.189 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.396 5.942 -9.597 1.00 0.00 H new ATOM 0 HG SER A 12 11.445 6.738 -7.685 1.00 0.00 H new ATOM 162 N LEU A 13 8.059 5.604 -11.156 1.00 0.00 N ATOM 163 CA LEU A 13 7.602 4.814 -12.306 1.00 0.00 C ATOM 164 C LEU A 13 8.121 3.364 -12.300 1.00 0.00 C ATOM 165 O LEU A 13 7.418 2.448 -12.718 1.00 0.00 O ATOM 166 CB LEU A 13 7.943 5.565 -13.607 1.00 0.00 C ATOM 167 CG LEU A 13 9.408 5.541 -14.091 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.473 6.091 -15.515 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.344 6.388 -13.225 1.00 0.00 C ATOM 0 H LEU A 13 8.569 6.445 -11.425 1.00 0.00 H new ATOM 0 HA LEU A 13 6.519 4.709 -12.235 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.321 5.155 -14.403 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.650 6.607 -13.478 1.00 0.00 H new ATOM 0 HG LEU A 13 9.738 4.504 -14.032 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.506 6.077 -15.864 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.860 5.474 -16.172 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.100 7.115 -15.527 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.358 6.328 -13.619 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.011 7.426 -13.237 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.330 6.014 -12.201 1.00 0.00 H new ATOM 181 N TYR A 14 9.314 3.142 -11.743 1.00 0.00 N ATOM 182 CA TYR A 14 9.912 1.816 -11.567 1.00 0.00 C ATOM 183 C TYR A 14 9.119 0.941 -10.581 1.00 0.00 C ATOM 184 O TYR A 14 8.997 -0.268 -10.777 1.00 0.00 O ATOM 185 CB TYR A 14 11.356 1.998 -11.076 1.00 0.00 C ATOM 186 CG TYR A 14 12.191 2.980 -11.883 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.366 2.794 -13.270 1.00 0.00 C ATOM 188 CD2 TYR A 14 12.776 4.094 -11.247 1.00 0.00 C ATOM 189 CE1 TYR A 14 13.125 3.715 -14.019 1.00 0.00 C ATOM 190 CE2 TYR A 14 13.533 5.018 -11.992 1.00 0.00 C ATOM 191 CZ TYR A 14 13.713 4.830 -13.380 1.00 0.00 C ATOM 192 OH TYR A 14 14.448 5.727 -14.094 1.00 0.00 O ATOM 0 H TYR A 14 9.905 3.897 -11.394 1.00 0.00 H new ATOM 0 HA TYR A 14 9.893 1.297 -12.526 1.00 0.00 H new ATOM 0 HB2 TYR A 14 11.332 2.332 -10.039 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.852 1.028 -11.087 1.00 0.00 H new ATOM 0 HD1 TYR A 14 11.917 1.943 -13.760 1.00 0.00 H new ATOM 0 HD2 TYR A 14 12.643 4.239 -10.185 1.00 0.00 H new ATOM 0 HE1 TYR A 14 13.257 3.569 -15.081 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.977 5.872 -11.501 1.00 0.00 H new ATOM 0 HH TYR A 14 14.776 6.431 -13.496 1.00 0.00 H new ATOM 202 N GLN A 15 8.528 1.541 -9.541 1.00 0.00 N ATOM 203 CA GLN A 15 7.650 0.839 -8.599 1.00 0.00 C ATOM 204 C GLN A 15 6.306 0.516 -9.263 1.00 0.00 C ATOM 205 O GLN A 15 5.803 -0.595 -9.120 1.00 0.00 O ATOM 206 CB GLN A 15 7.426 1.682 -7.334 1.00 0.00 C ATOM 207 CG GLN A 15 8.723 2.068 -6.616 1.00 0.00 C ATOM 208 CD GLN A 15 8.384 2.884 -5.380 1.00 0.00 C ATOM 209 OE1 GLN A 15 8.361 4.106 -5.405 1.00 0.00 O ATOM 210 NE2 GLN A 15 8.036 2.247 -4.284 1.00 0.00 N ATOM 0 H GLN A 15 8.646 2.532 -9.329 1.00 0.00 H new ATOM 0 HA GLN A 15 8.134 -0.094 -8.311 1.00 0.00 H new ATOM 0 HB2 GLN A 15 6.886 2.590 -7.603 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.791 1.126 -6.645 1.00 0.00 H new ATOM 0 HG2 GLN A 15 9.278 1.173 -6.335 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.364 2.644 -7.283 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.054 1.227 -4.259 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.748 2.772 -3.458 1.00 0.00 H new ATOM 219 N LEU A 16 5.769 1.445 -10.066 1.00 0.00 N ATOM 220 CA LEU A 16 4.570 1.203 -10.873 1.00 0.00 C ATOM 221 C LEU A 16 4.751 0.018 -11.844 1.00 0.00 C ATOM 222 O LEU A 16 3.873 -0.839 -11.928 1.00 0.00 O ATOM 223 CB LEU A 16 4.136 2.491 -11.588 1.00 0.00 C ATOM 224 CG LEU A 16 3.819 3.700 -10.685 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.360 4.875 -11.549 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.723 3.413 -9.658 1.00 0.00 C ATOM 0 H LEU A 16 6.155 2.383 -10.173 1.00 0.00 H new ATOM 0 HA LEU A 16 3.763 0.912 -10.200 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.926 2.780 -12.282 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.252 2.269 -12.186 1.00 0.00 H new ATOM 0 HG LEU A 16 4.736 3.930 -10.143 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.136 5.730 -10.911 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.151 5.142 -12.249 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.465 4.591 -12.103 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.548 4.304 -9.054 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.803 3.138 -10.175 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.036 2.593 -9.012 1.00 0.00 H new ATOM 238 N GLU A 17 5.916 -0.111 -12.490 1.00 0.00 N ATOM 239 CA GLU A 17 6.263 -1.293 -13.300 1.00 0.00 C ATOM 240 C GLU A 17 6.339 -2.593 -12.476 1.00 0.00 C ATOM 241 O GLU A 17 5.915 -3.645 -12.959 1.00 0.00 O ATOM 242 CB GLU A 17 7.594 -1.077 -14.038 1.00 0.00 C ATOM 243 CG GLU A 17 7.485 -0.077 -15.193 1.00 0.00 C ATOM 244 CD GLU A 17 8.825 0.025 -15.946 1.00 0.00 C ATOM 245 OE1 GLU A 17 9.722 0.785 -15.508 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 9.000 -0.669 -16.978 1.00 0.00 O ATOM 0 H GLU A 17 6.647 0.600 -12.468 1.00 0.00 H new ATOM 0 HA GLU A 17 5.453 -1.411 -14.020 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.343 -0.724 -13.329 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.947 -2.033 -14.425 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.698 -0.390 -15.879 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.202 0.903 -14.808 1.00 0.00 H new ATOM 253 N ASN A 18 6.807 -2.543 -11.222 1.00 0.00 N ATOM 254 CA ASN A 18 6.802 -3.706 -10.322 1.00 0.00 C ATOM 255 C ASN A 18 5.376 -4.149 -9.937 1.00 0.00 C ATOM 256 O ASN A 18 5.145 -5.347 -9.759 1.00 0.00 O ATOM 257 CB ASN A 18 7.655 -3.427 -9.069 1.00 0.00 C ATOM 258 CG ASN A 18 9.134 -3.704 -9.281 1.00 0.00 C ATOM 259 OD1 ASN A 18 9.639 -4.770 -8.958 1.00 0.00 O ATOM 260 ND2 ASN A 18 9.879 -2.770 -9.822 1.00 0.00 N ATOM 0 H ASN A 18 7.198 -1.699 -10.803 1.00 0.00 H new ATOM 0 HA ASN A 18 7.248 -4.537 -10.869 1.00 0.00 H new ATOM 0 HB2 ASN A 18 7.525 -2.386 -8.773 1.00 0.00 H new ATOM 0 HB3 ASN A 18 7.291 -4.041 -8.245 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.874 -2.935 -9.972 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.463 -1.879 -10.093 1.00 0.00 H new ATOM 267 N TYR A 19 4.407 -3.228 -9.859 1.00 0.00 N ATOM 268 CA TYR A 19 2.991 -3.569 -9.654 1.00 0.00 C ATOM 269 C TYR A 19 2.320 -4.120 -10.929 1.00 0.00 C ATOM 270 O TYR A 19 1.435 -4.973 -10.833 1.00 0.00 O ATOM 271 CB TYR A 19 2.222 -2.358 -9.111 1.00 0.00 C ATOM 272 CG TYR A 19 2.776 -1.736 -7.838 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.979 -2.512 -6.678 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.041 -0.355 -7.802 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.464 -1.905 -5.501 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.555 0.249 -6.643 1.00 0.00 C ATOM 277 CZ TYR A 19 3.775 -0.528 -5.488 1.00 0.00 C ATOM 278 OH TYR A 19 4.262 0.047 -4.357 1.00 0.00 O ATOM 0 H TYR A 19 4.581 -2.226 -9.936 1.00 0.00 H new ATOM 0 HA TYR A 19 2.959 -4.370 -8.916 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.196 -1.591 -9.885 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.191 -2.660 -8.926 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.763 -3.570 -6.691 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.847 0.248 -8.676 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.598 -2.496 -4.607 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.781 1.305 -6.637 1.00 0.00 H new ATOM 0 HH TYR A 19 4.424 1.000 -4.518 1.00 0.00 H new ATOM 288 N CYS A 20 2.756 -3.689 -12.120 1.00 0.00 N ATOM 289 CA CYS A 20 2.316 -4.256 -13.404 1.00 0.00 C ATOM 290 C CYS A 20 2.856 -5.682 -13.647 1.00 0.00 C ATOM 291 O CYS A 20 2.178 -6.506 -14.268 1.00 0.00 O ATOM 292 CB CYS A 20 2.767 -3.338 -14.547 1.00 0.00 C ATOM 293 SG CYS A 20 2.071 -1.668 -14.535 1.00 0.00 S ATOM 0 H CYS A 20 3.430 -2.930 -12.221 1.00 0.00 H new ATOM 0 HA CYS A 20 1.229 -4.326 -13.370 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.854 -3.259 -14.517 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.508 -3.813 -15.493 1.00 0.00 H new ATOM 298 N ASN A 21 4.067 -5.987 -13.165 1.00 0.00 N ATOM 299 CA ASN A 21 4.727 -7.286 -13.326 1.00 0.00 C ATOM 300 C ASN A 21 3.976 -8.427 -12.606 1.00 0.00 C ATOM 301 O ASN A 21 3.695 -8.362 -11.401 1.00 0.00 O ATOM 302 CB ASN A 21 6.189 -7.153 -12.859 1.00 0.00 C ATOM 303 CG ASN A 21 6.986 -8.423 -13.106 1.00 0.00 C ATOM 304 OD1 ASN A 21 7.130 -9.276 -12.242 1.00 0.00 O ATOM 305 ND2 ASN A 21 7.497 -8.611 -14.302 1.00 0.00 N ATOM 0 H ASN A 21 4.629 -5.318 -12.638 1.00 0.00 H new ATOM 0 HA ASN A 21 4.712 -7.566 -14.379 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.662 -6.321 -13.382 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.209 -6.914 -11.796 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.012 -9.467 -14.508 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.378 -7.901 -15.025 1.00 0.00 H new ATOM 313 N PHE B 1 7.754 11.167 -17.048 1.00 0.00 N ATOM 314 CA PHE B 1 7.384 11.051 -15.637 1.00 0.00 C ATOM 315 C PHE B 1 8.120 12.080 -14.759 1.00 0.00 C ATOM 316 O PHE B 1 9.300 12.370 -14.981 1.00 0.00 O ATOM 317 CB PHE B 1 7.688 9.627 -15.149 1.00 0.00 C ATOM 318 CG PHE B 1 7.117 9.272 -13.787 1.00 0.00 C ATOM 319 CD1 PHE B 1 5.830 8.710 -13.688 1.00 0.00 C ATOM 320 CD2 PHE B 1 7.889 9.455 -12.622 1.00 0.00 C ATOM 321 CE1 PHE B 1 5.322 8.323 -12.434 1.00 0.00 C ATOM 322 CE2 PHE B 1 7.373 9.084 -11.367 1.00 0.00 C ATOM 323 CZ PHE B 1 6.090 8.515 -11.271 1.00 0.00 C ATOM 0 H1 PHE B 1 7.978 10.225 -17.427 1.00 0.00 H new ATOM 0 H2 PHE B 1 6.961 11.575 -17.582 1.00 0.00 H new ATOM 0 H3 PHE B 1 8.586 11.784 -17.139 1.00 0.00 H new ATOM 0 HA PHE B 1 6.317 11.257 -15.549 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.302 8.919 -15.882 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.769 9.495 -15.117 1.00 0.00 H new ATOM 0 HD1 PHE B 1 5.231 8.576 -14.577 1.00 0.00 H new ATOM 0 HD2 PHE B 1 8.879 9.881 -12.693 1.00 0.00 H new ATOM 0 HE1 PHE B 1 4.341 7.878 -12.364 1.00 0.00 H new ATOM 0 HE2 PHE B 1 7.963 9.236 -10.475 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.696 8.227 -10.308 1.00 0.00 H new ATOM 333 N VAL B 2 7.442 12.571 -13.718 1.00 0.00 N ATOM 334 CA VAL B 2 8.039 13.294 -12.582 1.00 0.00 C ATOM 335 C VAL B 2 7.436 12.781 -11.273 1.00 0.00 C ATOM 336 O VAL B 2 6.228 12.527 -11.198 1.00 0.00 O ATOM 337 CB VAL B 2 7.895 14.831 -12.690 1.00 0.00 C ATOM 338 CG1 VAL B 2 8.726 15.393 -13.849 1.00 0.00 C ATOM 339 CG2 VAL B 2 6.449 15.319 -12.855 1.00 0.00 C ATOM 0 H VAL B 2 6.430 12.475 -13.636 1.00 0.00 H new ATOM 0 HA VAL B 2 9.110 13.094 -12.600 1.00 0.00 H new ATOM 0 HB VAL B 2 8.264 15.203 -11.734 1.00 0.00 H new ATOM 0 HG11 VAL B 2 8.601 16.475 -13.895 1.00 0.00 H new ATOM 0 HG12 VAL B 2 9.778 15.156 -13.691 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.391 14.949 -14.786 1.00 0.00 H new ATOM 0 HG21 VAL B 2 6.438 16.407 -12.923 1.00 0.00 H new ATOM 0 HG22 VAL B 2 6.023 14.894 -13.764 1.00 0.00 H new ATOM 0 HG23 VAL B 2 5.858 15.003 -11.995 1.00 0.00 H new ATOM 349 N ASN B 3 8.266 12.616 -10.238 1.00 0.00 N ATOM 350 CA ASN B 3 7.811 12.123 -8.934 1.00 0.00 C ATOM 351 C ASN B 3 6.733 13.015 -8.305 1.00 0.00 C ATOM 352 O ASN B 3 6.802 14.247 -8.347 1.00 0.00 O ATOM 353 CB ASN B 3 8.974 11.992 -7.946 1.00 0.00 C ATOM 354 CG ASN B 3 9.860 10.787 -8.208 1.00 0.00 C ATOM 355 OD1 ASN B 3 10.992 10.905 -8.657 1.00 0.00 O ATOM 356 ND2 ASN B 3 9.378 9.596 -7.938 1.00 0.00 N ATOM 0 H ASN B 3 9.265 12.819 -10.279 1.00 0.00 H new ATOM 0 HA ASN B 3 7.378 11.142 -9.130 1.00 0.00 H new ATOM 0 HB2 ASN B 3 9.581 12.896 -7.991 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.575 11.926 -6.934 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.948 8.766 -8.102 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.434 9.501 -7.564 1.00 0.00 H new ATOM 363 N GLN B 4 5.757 12.354 -7.687 1.00 0.00 N ATOM 364 CA GLN B 4 4.605 12.924 -7.010 1.00 0.00 C ATOM 365 C GLN B 4 3.898 11.808 -6.223 1.00 0.00 C ATOM 366 O GLN B 4 4.085 10.615 -6.478 1.00 0.00 O ATOM 367 CB GLN B 4 3.660 13.580 -8.042 1.00 0.00 C ATOM 368 CG GLN B 4 3.090 12.618 -9.098 1.00 0.00 C ATOM 369 CD GLN B 4 2.632 13.356 -10.353 1.00 0.00 C ATOM 370 OE1 GLN B 4 1.511 13.837 -10.458 1.00 0.00 O ATOM 371 NE2 GLN B 4 3.484 13.488 -11.348 1.00 0.00 N ATOM 0 H GLN B 4 5.754 11.335 -7.646 1.00 0.00 H new ATOM 0 HA GLN B 4 4.917 13.702 -6.313 1.00 0.00 H new ATOM 0 HB2 GLN B 4 2.831 14.045 -7.510 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.200 14.378 -8.552 1.00 0.00 H new ATOM 0 HG2 GLN B 4 3.849 11.883 -9.366 1.00 0.00 H new ATOM 0 HG3 GLN B 4 2.250 12.069 -8.673 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.421 13.092 -11.273 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.207 13.986 -12.194 1.00 0.00 H new ATOM 380 N HIS B 5 3.059 12.209 -5.280 1.00 0.00 N ATOM 381 CA HIS B 5 2.017 11.354 -4.694 1.00 0.00 C ATOM 382 C HIS B 5 0.943 11.048 -5.755 1.00 0.00 C ATOM 383 O HIS B 5 0.561 11.937 -6.522 1.00 0.00 O ATOM 384 CB HIS B 5 1.394 12.047 -3.474 1.00 0.00 C ATOM 385 CG HIS B 5 2.374 12.464 -2.398 1.00 0.00 C ATOM 386 ND1 HIS B 5 2.478 11.894 -1.125 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.260 13.498 -2.489 1.00 0.00 C ATOM 388 CE1 HIS B 5 3.421 12.603 -0.480 1.00 0.00 C ATOM 389 NE2 HIS B 5 3.898 13.578 -1.271 1.00 0.00 N ATOM 0 H HIS B 5 3.077 13.151 -4.889 1.00 0.00 H new ATOM 0 HA HIS B 5 2.461 10.415 -4.364 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.855 12.931 -3.815 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.658 11.376 -3.032 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.428 14.130 -3.348 1.00 0.00 H new ATOM 0 HE1 HIS B 5 3.749 12.415 0.532 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.611 14.261 -1.014 1.00 0.00 H new ATOM 397 N LEU B 6 0.448 9.809 -5.810 1.00 0.00 N ATOM 398 CA LEU B 6 -0.518 9.329 -6.811 1.00 0.00 C ATOM 399 C LEU B 6 -1.613 8.487 -6.148 1.00 0.00 C ATOM 400 O LEU B 6 -1.325 7.570 -5.382 1.00 0.00 O ATOM 401 CB LEU B 6 0.202 8.504 -7.896 1.00 0.00 C ATOM 402 CG LEU B 6 1.117 9.307 -8.827 1.00 0.00 C ATOM 403 CD1 LEU B 6 2.037 8.360 -9.598 1.00 0.00 C ATOM 404 CD2 LEU B 6 0.317 10.135 -9.834 1.00 0.00 C ATOM 0 H LEU B 6 0.714 9.087 -5.140 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.985 10.196 -7.278 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.795 7.731 -7.408 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.549 7.995 -8.501 1.00 0.00 H new ATOM 0 HG LEU B 6 1.700 9.984 -8.203 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.684 8.938 -10.257 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.648 7.794 -8.895 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.436 7.672 -10.192 1.00 0.00 H new ATOM 0 HD21 LEU B 6 1.002 10.689 -10.475 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.296 9.472 -10.445 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -0.327 10.834 -9.300 1.00 0.00 H new ATOM 416 N CYS B 7 -2.873 8.778 -6.463 1.00 0.00 N ATOM 417 CA CYS B 7 -4.026 8.069 -5.893 1.00 0.00 C ATOM 418 C CYS B 7 -5.240 8.062 -6.837 1.00 0.00 C ATOM 419 O CYS B 7 -5.352 8.915 -7.721 1.00 0.00 O ATOM 420 CB CYS B 7 -4.361 8.681 -4.527 1.00 0.00 C ATOM 421 SG CYS B 7 -5.216 7.538 -3.409 1.00 0.00 S ATOM 0 H CYS B 7 -3.128 9.513 -7.122 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.760 7.020 -5.760 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.439 9.018 -4.053 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.983 9.563 -4.676 1.00 0.00 H new ATOM 426 N GLY B 8 -6.141 7.089 -6.670 1.00 0.00 N ATOM 427 CA GLY B 8 -7.340 6.934 -7.503 1.00 0.00 C ATOM 428 C GLY B 8 -7.015 6.801 -8.996 1.00 0.00 C ATOM 429 O GLY B 8 -6.068 6.110 -9.384 1.00 0.00 O ATOM 0 H GLY B 8 -6.058 6.378 -5.944 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -7.892 6.053 -7.176 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.994 7.793 -7.354 1.00 0.00 H new ATOM 433 N SER B 9 -7.777 7.501 -9.838 1.00 0.00 N ATOM 434 CA SER B 9 -7.592 7.519 -11.297 1.00 0.00 C ATOM 435 C SER B 9 -6.209 8.019 -11.738 1.00 0.00 C ATOM 436 O SER B 9 -5.672 7.506 -12.719 1.00 0.00 O ATOM 437 CB SER B 9 -8.690 8.368 -11.952 1.00 0.00 C ATOM 438 OG SER B 9 -8.744 9.665 -11.372 1.00 0.00 O ATOM 0 H SER B 9 -8.554 8.082 -9.524 1.00 0.00 H new ATOM 0 HA SER B 9 -7.663 6.483 -11.629 1.00 0.00 H new ATOM 0 HB2 SER B 9 -8.500 8.452 -13.022 1.00 0.00 H new ATOM 0 HB3 SER B 9 -9.655 7.874 -11.837 1.00 0.00 H new ATOM 0 HG SER B 9 -9.450 10.188 -11.806 1.00 0.00 H new ATOM 444 N HIS B 10 -5.575 8.937 -10.996 1.00 0.00 N ATOM 445 CA HIS B 10 -4.218 9.421 -11.302 1.00 0.00 C ATOM 446 C HIS B 10 -3.162 8.318 -11.157 1.00 0.00 C ATOM 447 O HIS B 10 -2.237 8.241 -11.966 1.00 0.00 O ATOM 448 CB HIS B 10 -3.870 10.618 -10.402 1.00 0.00 C ATOM 449 CG HIS B 10 -4.807 11.797 -10.534 1.00 0.00 C ATOM 450 ND1 HIS B 10 -5.336 12.532 -9.467 1.00 0.00 N ATOM 451 CD2 HIS B 10 -5.271 12.328 -11.703 1.00 0.00 C ATOM 452 CE1 HIS B 10 -6.112 13.482 -10.020 1.00 0.00 C ATOM 453 NE2 HIS B 10 -6.090 13.383 -11.360 1.00 0.00 N ATOM 0 H HIS B 10 -5.986 9.366 -10.167 1.00 0.00 H new ATOM 0 HA HIS B 10 -4.210 9.737 -12.345 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -3.868 10.287 -9.364 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -2.857 10.948 -10.633 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -5.041 11.988 -12.702 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -6.673 14.220 -9.465 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -6.593 13.985 -12.012 1.00 0.00 H new ATOM 461 N LEU B 11 -3.325 7.427 -10.173 1.00 0.00 N ATOM 462 CA LEU B 11 -2.470 6.247 -9.983 1.00 0.00 C ATOM 463 C LEU B 11 -2.616 5.266 -11.160 1.00 0.00 C ATOM 464 O LEU B 11 -1.626 4.811 -11.735 1.00 0.00 O ATOM 465 CB LEU B 11 -2.845 5.576 -8.642 1.00 0.00 C ATOM 466 CG LEU B 11 -1.657 5.047 -7.825 1.00 0.00 C ATOM 467 CD1 LEU B 11 -2.177 4.312 -6.586 1.00 0.00 C ATOM 468 CD2 LEU B 11 -0.751 4.103 -8.603 1.00 0.00 C ATOM 0 H LEU B 11 -4.065 7.505 -9.475 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.424 6.552 -9.953 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -3.393 6.296 -8.034 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.524 4.748 -8.845 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.060 5.918 -7.555 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.334 3.936 -6.006 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.762 4.999 -5.974 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.806 3.477 -6.895 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.065 3.771 -7.961 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.326 3.239 -8.936 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.342 4.623 -9.470 1.00 0.00 H new ATOM 480 N VAL B 12 -3.865 4.995 -11.551 1.00 0.00 N ATOM 481 CA VAL B 12 -4.207 4.120 -12.686 1.00 0.00 C ATOM 482 C VAL B 12 -3.647 4.671 -14.002 1.00 0.00 C ATOM 483 O VAL B 12 -3.022 3.926 -14.751 1.00 0.00 O ATOM 484 CB VAL B 12 -5.730 3.894 -12.783 1.00 0.00 C ATOM 485 CG1 VAL B 12 -6.113 3.003 -13.974 1.00 0.00 C ATOM 486 CG2 VAL B 12 -6.265 3.211 -11.517 1.00 0.00 C ATOM 0 H VAL B 12 -4.684 5.382 -11.082 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.740 3.152 -12.505 1.00 0.00 H new ATOM 0 HB VAL B 12 -6.169 4.884 -12.910 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -7.195 2.874 -13.999 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.782 3.472 -14.901 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.634 2.030 -13.869 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -7.341 3.063 -11.610 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.775 2.245 -11.390 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -6.059 3.839 -10.650 1.00 0.00 H new ATOM 496 N GLU B 13 -3.789 5.971 -14.271 1.00 0.00 N ATOM 497 CA GLU B 13 -3.222 6.615 -15.467 1.00 0.00 C ATOM 498 C GLU B 13 -1.686 6.554 -15.486 1.00 0.00 C ATOM 499 O GLU B 13 -1.098 6.238 -16.521 1.00 0.00 O ATOM 500 CB GLU B 13 -3.686 8.077 -15.564 1.00 0.00 C ATOM 501 CG GLU B 13 -5.145 8.202 -16.021 1.00 0.00 C ATOM 502 CD GLU B 13 -5.556 9.682 -16.154 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.746 10.368 -15.121 1.00 0.00 O ATOM 504 OE2 GLU B 13 -5.697 10.173 -17.303 1.00 0.00 O1- ATOM 0 H GLU B 13 -4.302 6.612 -13.666 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.588 6.060 -16.331 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.571 8.556 -14.592 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.043 8.613 -16.262 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.275 7.697 -16.978 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.798 7.702 -15.306 1.00 0.00 H new ATOM 511 N ALA B 14 -1.022 6.795 -14.351 1.00 0.00 N ATOM 512 CA ALA B 14 0.439 6.782 -14.269 1.00 0.00 C ATOM 513 C ALA B 14 1.049 5.394 -14.546 1.00 0.00 C ATOM 514 O ALA B 14 2.094 5.301 -15.197 1.00 0.00 O ATOM 515 CB ALA B 14 0.844 7.300 -12.888 1.00 0.00 C ATOM 0 H ALA B 14 -1.483 7.004 -13.465 1.00 0.00 H new ATOM 0 HA ALA B 14 0.835 7.430 -15.051 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.931 7.299 -12.803 1.00 0.00 H new ATOM 0 HB2 ALA B 14 0.470 8.315 -12.756 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.420 6.655 -12.119 1.00 0.00 H new ATOM 521 N LEU B 15 0.391 4.310 -14.108 1.00 0.00 N ATOM 522 CA LEU B 15 0.866 2.944 -14.357 1.00 0.00 C ATOM 523 C LEU B 15 0.458 2.463 -15.758 1.00 0.00 C ATOM 524 O LEU B 15 1.246 1.818 -16.443 1.00 0.00 O ATOM 525 CB LEU B 15 0.480 2.009 -13.192 1.00 0.00 C ATOM 526 CG LEU B 15 -0.994 1.579 -13.068 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.348 0.368 -13.939 1.00 0.00 C ATOM 528 CD2 LEU B 15 -1.296 1.183 -11.624 1.00 0.00 C ATOM 0 H LEU B 15 -0.478 4.356 -13.576 1.00 0.00 H new ATOM 0 HA LEU B 15 1.956 2.929 -14.374 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.085 1.106 -13.274 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.764 2.500 -12.261 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.582 2.436 -13.398 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.400 0.118 -13.804 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.163 0.607 -14.986 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.733 -0.483 -13.647 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.340 0.880 -11.541 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.652 0.353 -11.332 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.112 2.033 -10.967 1.00 0.00 H new ATOM 540 N TYR B 16 -0.719 2.865 -16.246 1.00 0.00 N ATOM 541 CA TYR B 16 -1.150 2.640 -17.629 1.00 0.00 C ATOM 542 C TYR B 16 -0.168 3.259 -18.640 1.00 0.00 C ATOM 543 O TYR B 16 0.141 2.636 -19.658 1.00 0.00 O ATOM 544 CB TYR B 16 -2.564 3.217 -17.779 1.00 0.00 C ATOM 545 CG TYR B 16 -2.986 3.552 -19.191 1.00 0.00 C ATOM 546 CD1 TYR B 16 -3.539 2.567 -20.027 1.00 0.00 C ATOM 547 CD2 TYR B 16 -2.818 4.870 -19.657 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.938 2.902 -21.335 1.00 0.00 C ATOM 549 CE2 TYR B 16 -3.212 5.209 -20.965 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.782 4.225 -21.807 1.00 0.00 C ATOM 551 OH TYR B 16 -4.187 4.557 -23.062 1.00 0.00 O ATOM 0 H TYR B 16 -1.409 3.363 -15.684 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.162 1.572 -17.846 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.275 2.501 -17.367 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.634 4.121 -17.174 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -3.658 1.556 -19.667 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.387 5.621 -19.011 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -4.364 2.147 -21.979 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.079 6.218 -21.325 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.007 5.507 -23.223 1.00 0.00 H new ATOM 561 N LEU B 17 0.385 4.439 -18.341 1.00 0.00 N ATOM 562 CA LEU B 17 1.353 5.124 -19.200 1.00 0.00 C ATOM 563 C LEU B 17 2.706 4.403 -19.251 1.00 0.00 C ATOM 564 O LEU B 17 3.256 4.201 -20.335 1.00 0.00 O ATOM 565 CB LEU B 17 1.540 6.563 -18.698 1.00 0.00 C ATOM 566 CG LEU B 17 0.427 7.539 -19.129 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.569 8.854 -18.362 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.478 7.858 -20.626 1.00 0.00 C ATOM 0 H LEU B 17 0.170 4.950 -17.485 1.00 0.00 H new ATOM 0 HA LEU B 17 0.958 5.125 -20.216 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.594 6.551 -17.609 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.497 6.940 -19.060 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.523 7.051 -18.909 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.219 9.541 -18.669 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.486 8.662 -17.292 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.541 9.297 -18.577 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.326 8.549 -20.878 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.438 8.314 -20.868 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.359 6.938 -21.198 1.00 0.00 H new ATOM 580 N VAL B 18 3.246 4.001 -18.096 1.00 0.00 N ATOM 581 CA VAL B 18 4.573 3.362 -18.027 1.00 0.00 C ATOM 582 C VAL B 18 4.551 1.895 -18.486 1.00 0.00 C ATOM 583 O VAL B 18 5.539 1.411 -19.043 1.00 0.00 O ATOM 584 CB VAL B 18 5.181 3.559 -16.626 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.557 2.688 -15.541 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.683 3.288 -16.613 1.00 0.00 C ATOM 0 H VAL B 18 2.786 4.105 -17.191 1.00 0.00 H new ATOM 0 HA VAL B 18 5.230 3.859 -18.741 1.00 0.00 H new ATOM 0 HB VAL B 18 4.967 4.604 -16.400 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.044 2.890 -14.587 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.494 2.913 -15.460 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.687 1.637 -15.799 1.00 0.00 H new ATOM 0 HG21 VAL B 18 7.071 3.439 -15.606 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.870 2.260 -16.924 1.00 0.00 H new ATOM 0 HG23 VAL B 18 7.182 3.971 -17.300 1.00 0.00 H new ATOM 596 N CYS B 19 3.424 1.195 -18.314 1.00 0.00 N ATOM 597 CA CYS B 19 3.288 -0.232 -18.609 1.00 0.00 C ATOM 598 C CYS B 19 2.611 -0.537 -19.962 1.00 0.00 C ATOM 599 O CYS B 19 2.831 -1.608 -20.531 1.00 0.00 O ATOM 600 CB CYS B 19 2.510 -0.859 -17.452 1.00 0.00 C ATOM 601 SG CYS B 19 3.291 -0.677 -15.824 1.00 0.00 S ATOM 0 H CYS B 19 2.565 1.615 -17.959 1.00 0.00 H new ATOM 0 HA CYS B 19 4.286 -0.661 -18.704 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.517 -0.411 -17.415 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.373 -1.921 -17.657 1.00 0.00 H new ATOM 606 N GLY B 20 1.773 0.372 -20.471 1.00 0.00 N ATOM 607 CA GLY B 20 1.031 0.249 -21.737 1.00 0.00 C ATOM 608 C GLY B 20 -0.233 -0.627 -21.692 1.00 0.00 C ATOM 609 O GLY B 20 -1.079 -0.511 -22.580 1.00 0.00 O ATOM 0 H GLY B 20 1.583 1.253 -19.994 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.746 1.248 -22.067 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.704 -0.156 -22.492 1.00 0.00 H new