USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 270 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= -0.0468 X(o=-0.047,f=-0.029) USER MOD Single : A 8 THR OG1 : rot -94:sc= 1.26 USER MOD Single : A 9 SER OG : rot 180:sc= 0.145 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0459 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 18 ASN : amide:sc= 0.883 K(o=0.88,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc=-0.00518 USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.294 X(o=-0.29,f=-0.2) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc=-0.00119 X(o=-0.0012,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.661 3.140 -5.946 1.00 0.00 N ATOM 11 CA ILE A 2 -3.361 2.432 -6.015 1.00 0.00 C ATOM 12 C ILE A 2 -2.487 2.961 -7.159 1.00 0.00 C ATOM 13 O ILE A 2 -1.270 3.083 -7.015 1.00 0.00 O ATOM 14 CB ILE A 2 -3.603 0.908 -6.114 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.319 0.137 -6.491 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.689 0.596 -7.145 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.320 -1.364 -6.192 1.00 0.00 C ATOM 0 HA ILE A 2 -2.804 2.628 -5.099 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.925 0.581 -5.125 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.138 0.274 -7.557 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.480 0.591 -5.964 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.842 -0.482 -7.197 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.620 1.081 -6.851 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.380 0.966 -8.122 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.368 -1.797 -6.499 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.462 -1.522 -5.123 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.130 -1.844 -6.741 1.00 0.00 H new ATOM 29 N VAL A 3 -3.122 3.351 -8.265 1.00 0.00 N ATOM 30 CA VAL A 3 -2.558 4.097 -9.390 1.00 0.00 C ATOM 31 C VAL A 3 -1.635 5.219 -8.950 1.00 0.00 C ATOM 32 O VAL A 3 -0.567 5.385 -9.531 1.00 0.00 O ATOM 33 CB VAL A 3 -3.700 4.697 -10.225 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.170 5.308 -11.532 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.790 3.686 -10.615 1.00 0.00 C ATOM 0 H VAL A 3 -4.110 3.140 -8.408 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.967 3.393 -9.976 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.140 5.453 -9.574 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.000 5.725 -12.102 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.456 6.098 -11.301 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.677 4.535 -12.122 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.559 4.188 -11.202 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.348 2.884 -11.206 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.238 3.268 -9.713 1.00 0.00 H new ATOM 45 N GLU A 4 -1.989 5.959 -7.900 1.00 0.00 N ATOM 46 CA GLU A 4 -1.164 7.082 -7.448 1.00 0.00 C ATOM 47 C GLU A 4 0.225 6.618 -6.957 1.00 0.00 C ATOM 48 O GLU A 4 1.226 7.303 -7.170 1.00 0.00 O ATOM 49 CB GLU A 4 -1.921 7.881 -6.379 1.00 0.00 C ATOM 50 CG GLU A 4 -1.179 9.160 -5.975 1.00 0.00 C ATOM 51 CD GLU A 4 -2.038 10.028 -5.036 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.988 9.829 -3.797 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.767 10.927 -5.528 1.00 0.00 O ATOM 0 H GLU A 4 -2.834 5.804 -7.350 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.975 7.739 -8.297 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.910 8.141 -6.756 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.069 7.256 -5.498 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.243 8.900 -5.480 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.920 9.731 -6.867 1.00 0.00 H new ATOM 60 N GLN A 5 0.296 5.422 -6.367 1.00 0.00 N ATOM 61 CA GLN A 5 1.530 4.751 -5.951 1.00 0.00 C ATOM 62 C GLN A 5 2.254 4.082 -7.124 1.00 0.00 C ATOM 63 O GLN A 5 3.452 4.272 -7.320 1.00 0.00 O ATOM 64 CB GLN A 5 1.175 3.685 -4.898 1.00 0.00 C ATOM 65 CG GLN A 5 2.372 3.185 -4.081 1.00 0.00 C ATOM 66 CD GLN A 5 2.970 4.255 -3.166 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.530 4.470 -2.044 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.979 4.981 -3.603 1.00 0.00 N ATOM 0 H GLN A 5 -0.538 4.873 -6.158 1.00 0.00 H new ATOM 0 HA GLN A 5 2.203 5.504 -5.541 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.431 4.097 -4.216 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.711 2.835 -5.399 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.060 2.333 -3.477 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.144 2.827 -4.762 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.359 4.817 -4.535 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.380 5.707 -3.009 1.00 0.00 H new ATOM 77 N CYS A 6 1.521 3.281 -7.898 1.00 0.00 N ATOM 78 CA CYS A 6 2.081 2.402 -8.931 1.00 0.00 C ATOM 79 C CYS A 6 2.506 3.131 -10.204 1.00 0.00 C ATOM 80 O CYS A 6 3.452 2.700 -10.852 1.00 0.00 O ATOM 81 CB CYS A 6 1.107 1.276 -9.257 1.00 0.00 C ATOM 82 SG CYS A 6 0.707 0.217 -7.845 1.00 0.00 S ATOM 0 H CYS A 6 0.505 3.222 -7.825 1.00 0.00 H new ATOM 0 HA CYS A 6 2.995 1.986 -8.508 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.185 1.708 -9.647 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.531 0.661 -10.051 1.00 0.00 H new ATOM 87 N CYS A 7 1.840 4.229 -10.567 1.00 0.00 N ATOM 88 CA CYS A 7 2.180 4.997 -11.764 1.00 0.00 C ATOM 89 C CYS A 7 3.389 5.924 -11.500 1.00 0.00 C ATOM 90 O CYS A 7 4.222 6.127 -12.388 1.00 0.00 O ATOM 91 CB CYS A 7 0.925 5.779 -12.195 1.00 0.00 C ATOM 92 SG CYS A 7 1.101 6.884 -13.618 1.00 0.00 S ATOM 0 H CYS A 7 1.053 4.609 -10.041 1.00 0.00 H new ATOM 0 HA CYS A 7 2.483 4.333 -12.574 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.137 5.060 -12.419 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.585 6.371 -11.345 1.00 0.00 H new ATOM 97 N THR A 8 3.522 6.469 -10.277 1.00 0.00 N ATOM 98 CA THR A 8 4.630 7.372 -9.886 1.00 0.00 C ATOM 99 C THR A 8 5.856 6.639 -9.346 1.00 0.00 C ATOM 100 O THR A 8 6.985 7.045 -9.635 1.00 0.00 O ATOM 101 CB THR A 8 4.207 8.418 -8.839 1.00 0.00 C ATOM 102 OG1 THR A 8 3.862 7.828 -7.603 1.00 0.00 O ATOM 103 CG2 THR A 8 3.040 9.275 -9.310 1.00 0.00 C ATOM 0 H THR A 8 2.859 6.296 -9.522 1.00 0.00 H new ATOM 0 HA THR A 8 4.896 7.869 -10.819 1.00 0.00 H new ATOM 0 HB THR A 8 5.082 9.053 -8.703 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.894 7.676 -7.572 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.782 9.996 -8.534 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.322 9.806 -10.219 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.180 8.638 -9.514 1.00 0.00 H new ATOM 111 N SER A 9 5.647 5.564 -8.579 1.00 0.00 N ATOM 112 CA SER A 9 6.695 4.685 -8.044 1.00 0.00 C ATOM 113 C SER A 9 6.556 3.290 -8.668 1.00 0.00 C ATOM 114 O SER A 9 6.300 3.188 -9.867 1.00 0.00 O ATOM 115 CB SER A 9 6.691 4.727 -6.507 1.00 0.00 C ATOM 116 OG SER A 9 7.779 4.005 -5.956 1.00 0.00 O ATOM 0 H SER A 9 4.710 5.270 -8.303 1.00 0.00 H new ATOM 0 HA SER A 9 7.688 5.034 -8.326 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.736 5.763 -6.172 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.754 4.312 -6.135 1.00 0.00 H new ATOM 0 HG SER A 9 7.744 4.056 -4.978 1.00 0.00 H new ATOM 122 N ILE A 10 6.763 2.219 -7.902 1.00 0.00 N ATOM 123 CA ILE A 10 6.891 0.840 -8.384 1.00 0.00 C ATOM 124 C ILE A 10 6.032 -0.140 -7.578 1.00 0.00 C ATOM 125 O ILE A 10 5.905 -0.021 -6.357 1.00 0.00 O ATOM 126 CB ILE A 10 8.381 0.417 -8.404 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.062 0.664 -7.033 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.097 1.140 -9.560 1.00 0.00 C ATOM 129 CD1 ILE A 10 10.572 0.437 -6.993 1.00 0.00 C ATOM 0 H ILE A 10 6.850 2.289 -6.888 1.00 0.00 H new ATOM 0 HA ILE A 10 6.510 0.806 -9.405 1.00 0.00 H new ATOM 0 HB ILE A 10 8.450 -0.657 -8.578 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.859 1.690 -6.727 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.596 0.013 -6.294 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.146 0.846 -9.579 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.627 0.869 -10.505 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.025 2.218 -9.415 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.944 0.638 -5.988 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.792 -0.596 -7.261 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.060 1.107 -7.701 1.00 0.00 H new ATOM 141 N CYS A 11 5.438 -1.114 -8.273 1.00 0.00 N ATOM 142 CA CYS A 11 4.496 -2.087 -7.717 1.00 0.00 C ATOM 143 C CYS A 11 4.743 -3.536 -8.184 1.00 0.00 C ATOM 144 O CYS A 11 5.443 -3.786 -9.166 1.00 0.00 O ATOM 145 CB CYS A 11 3.072 -1.622 -8.039 1.00 0.00 C ATOM 146 SG CYS A 11 2.506 -0.236 -7.032 1.00 0.00 S ATOM 0 H CYS A 11 5.605 -1.251 -9.270 1.00 0.00 H new ATOM 0 HA CYS A 11 4.648 -2.122 -6.638 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.023 -1.338 -9.090 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.388 -2.460 -7.903 1.00 0.00 H new ATOM 151 N SER A 12 4.152 -4.477 -7.442 1.00 0.00 N ATOM 152 CA SER A 12 4.272 -5.940 -7.548 1.00 0.00 C ATOM 153 C SER A 12 2.985 -6.589 -7.006 1.00 0.00 C ATOM 154 O SER A 12 2.079 -5.866 -6.582 1.00 0.00 O ATOM 155 CB SER A 12 5.508 -6.371 -6.744 1.00 0.00 C ATOM 156 OG SER A 12 5.741 -7.764 -6.847 1.00 0.00 O ATOM 0 H SER A 12 3.521 -4.215 -6.684 1.00 0.00 H new ATOM 0 HA SER A 12 4.395 -6.259 -8.583 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.383 -5.828 -7.103 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.373 -6.101 -5.697 1.00 0.00 H new ATOM 0 HG SER A 12 6.535 -8.002 -6.325 1.00 0.00 H new ATOM 162 N LEU A 13 2.874 -7.922 -6.949 1.00 0.00 N ATOM 163 CA LEU A 13 1.704 -8.620 -6.386 1.00 0.00 C ATOM 164 C LEU A 13 1.354 -8.114 -4.977 1.00 0.00 C ATOM 165 O LEU A 13 0.183 -8.021 -4.615 1.00 0.00 O ATOM 166 CB LEU A 13 1.924 -10.146 -6.301 1.00 0.00 C ATOM 167 CG LEU A 13 2.707 -10.847 -7.434 1.00 0.00 C ATOM 168 CD1 LEU A 13 4.123 -11.177 -6.962 1.00 0.00 C ATOM 169 CD2 LEU A 13 2.036 -12.161 -7.840 1.00 0.00 C ATOM 0 H LEU A 13 3.597 -8.554 -7.294 1.00 0.00 H new ATOM 0 HA LEU A 13 0.883 -8.405 -7.069 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.441 -10.354 -5.364 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.944 -10.618 -6.235 1.00 0.00 H new ATOM 0 HG LEU A 13 2.728 -10.166 -8.285 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.669 -11.671 -7.766 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.638 -10.257 -6.686 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.073 -11.839 -6.097 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.610 -12.631 -8.639 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.996 -12.830 -6.980 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.024 -11.960 -8.191 1.00 0.00 H new ATOM 181 N TYR A 14 2.375 -7.710 -4.216 1.00 0.00 N ATOM 182 CA TYR A 14 2.266 -7.097 -2.890 1.00 0.00 C ATOM 183 C TYR A 14 1.325 -5.876 -2.832 1.00 0.00 C ATOM 184 O TYR A 14 0.729 -5.608 -1.788 1.00 0.00 O ATOM 185 CB TYR A 14 3.683 -6.704 -2.444 1.00 0.00 C ATOM 186 CG TYR A 14 4.021 -7.172 -1.046 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.812 -6.329 0.066 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.523 -8.474 -0.858 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.117 -6.786 1.364 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.825 -8.935 0.438 1.00 0.00 C ATOM 191 CZ TYR A 14 4.626 -8.090 1.551 1.00 0.00 C ATOM 192 OH TYR A 14 4.933 -8.540 2.798 1.00 0.00 O ATOM 0 H TYR A 14 3.343 -7.806 -4.522 1.00 0.00 H new ATOM 0 HA TYR A 14 1.816 -7.828 -2.218 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.406 -7.122 -3.144 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.784 -5.620 -2.491 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.418 -5.334 -0.077 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.677 -9.120 -1.709 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.962 -6.139 2.215 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.209 -9.934 0.580 1.00 0.00 H new ATOM 0 HH TYR A 14 5.269 -9.459 2.741 1.00 0.00 H new ATOM 202 N GLN A 15 1.169 -5.151 -3.948 1.00 0.00 N ATOM 203 CA GLN A 15 0.261 -4.016 -4.103 1.00 0.00 C ATOM 204 C GLN A 15 -0.999 -4.418 -4.887 1.00 0.00 C ATOM 205 O GLN A 15 -2.117 -4.177 -4.438 1.00 0.00 O ATOM 206 CB GLN A 15 1.036 -2.897 -4.820 1.00 0.00 C ATOM 207 CG GLN A 15 2.282 -2.417 -4.049 1.00 0.00 C ATOM 208 CD GLN A 15 2.019 -1.246 -3.099 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.909 -0.971 -2.667 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.045 -0.515 -2.709 1.00 0.00 N ATOM 0 H GLN A 15 1.695 -5.351 -4.799 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.081 -3.668 -3.128 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.342 -3.252 -5.804 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.369 -2.050 -4.980 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.685 -3.252 -3.476 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.049 -2.123 -4.766 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.981 -0.724 -3.055 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.902 0.260 -2.061 1.00 0.00 H new ATOM 219 N LEU A 16 -0.829 -5.085 -6.033 1.00 0.00 N ATOM 220 CA LEU A 16 -1.887 -5.425 -6.996 1.00 0.00 C ATOM 221 C LEU A 16 -2.858 -6.498 -6.495 1.00 0.00 C ATOM 222 O LEU A 16 -4.018 -6.492 -6.893 1.00 0.00 O ATOM 223 CB LEU A 16 -1.213 -5.909 -8.279 1.00 0.00 C ATOM 224 CG LEU A 16 -0.616 -4.864 -9.223 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.725 -4.089 -9.903 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.287 -3.820 -8.590 1.00 0.00 C ATOM 0 H LEU A 16 0.088 -5.418 -6.330 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.487 -4.529 -7.158 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.415 -6.596 -7.997 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.946 -6.486 -8.843 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.005 -5.461 -9.900 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.292 -3.347 -10.574 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.350 -4.775 -10.475 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.333 -3.587 -9.150 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.648 -3.137 -9.359 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.273 -3.260 -7.841 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.135 -4.313 -8.115 1.00 0.00 H new ATOM 238 N GLU A 17 -2.452 -7.411 -5.610 1.00 0.00 N ATOM 239 CA GLU A 17 -3.336 -8.501 -5.158 1.00 0.00 C ATOM 240 C GLU A 17 -4.411 -7.999 -4.172 1.00 0.00 C ATOM 241 O GLU A 17 -5.320 -8.731 -3.775 1.00 0.00 O ATOM 242 CB GLU A 17 -2.504 -9.691 -4.655 1.00 0.00 C ATOM 243 CG GLU A 17 -3.188 -11.034 -4.928 1.00 0.00 C ATOM 244 CD GLU A 17 -2.415 -12.191 -4.263 1.00 0.00 C ATOM 245 OE1 GLU A 17 -1.468 -12.736 -4.881 1.00 0.00 O ATOM 246 OE2 GLU A 17 -2.754 -12.564 -3.113 1.00 0.00 O ATOM 0 H GLU A 17 -1.522 -7.422 -5.191 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.908 -8.875 -6.007 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.527 -9.678 -5.138 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.332 -9.584 -3.584 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.210 -11.010 -4.550 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.250 -11.203 -6.003 1.00 0.00 H new ATOM 253 N ASN A 18 -4.348 -6.708 -3.839 1.00 0.00 N ATOM 254 CA ASN A 18 -5.385 -5.966 -3.120 1.00 0.00 C ATOM 255 C ASN A 18 -6.548 -5.545 -4.034 1.00 0.00 C ATOM 256 O ASN A 18 -7.629 -5.241 -3.520 1.00 0.00 O ATOM 257 CB ASN A 18 -4.777 -4.710 -2.476 1.00 0.00 C ATOM 258 CG ASN A 18 -3.768 -5.031 -1.385 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.111 -5.409 -0.273 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.494 -4.902 -1.675 1.00 0.00 N ATOM 0 H ASN A 18 -3.542 -6.129 -4.072 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.783 -6.635 -2.357 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.292 -4.112 -3.247 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.577 -4.100 -2.056 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.787 -5.117 -0.972 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.212 -4.587 -2.603 1.00 0.00 H new ATOM 267 N TYR A 19 -6.360 -5.510 -5.361 1.00 0.00 N ATOM 268 CA TYR A 19 -7.435 -5.093 -6.269 1.00 0.00 C ATOM 269 C TYR A 19 -8.394 -6.240 -6.601 1.00 0.00 C ATOM 270 O TYR A 19 -9.544 -5.997 -6.981 1.00 0.00 O ATOM 271 CB TYR A 19 -6.799 -4.680 -7.565 1.00 0.00 C ATOM 272 CG TYR A 19 -6.293 -3.290 -7.805 1.00 0.00 C ATOM 273 CD1 TYR A 19 -5.011 -3.196 -8.347 1.00 0.00 C ATOM 274 CD2 TYR A 19 -7.202 -2.237 -7.944 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.702 -2.176 -9.246 1.00 0.00 C ATOM 276 CE2 TYR A 19 -6.866 -1.140 -8.763 1.00 0.00 C ATOM 277 CZ TYR A 19 -5.655 -1.158 -9.499 1.00 0.00 C ATOM 278 OH TYR A 19 -5.409 -0.201 -10.431 1.00 0.00 O ATOM 0 H TYR A 19 -5.486 -5.762 -5.823 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.994 -4.294 -5.783 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.956 -5.351 -7.727 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.527 -4.887 -8.350 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.255 -3.916 -8.069 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -8.151 -2.264 -7.430 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.744 -2.162 -9.745 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.528 -0.290 -8.829 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.169 0.416 -10.475 1.00 0.00 H new ATOM 288 N CYS A 20 -7.893 -7.480 -6.560 1.00 0.00 N ATOM 289 CA CYS A 20 -8.657 -8.651 -6.941 1.00 0.00 C ATOM 290 C CYS A 20 -9.949 -8.794 -6.128 1.00 0.00 C ATOM 291 O CYS A 20 -10.001 -8.413 -4.953 1.00 0.00 O ATOM 292 CB CYS A 20 -7.848 -9.939 -6.779 1.00 0.00 C ATOM 293 SG CYS A 20 -6.109 -9.937 -7.263 1.00 0.00 S ATOM 0 H CYS A 20 -6.941 -7.690 -6.259 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.906 -8.502 -7.992 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.899 -10.232 -5.730 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.350 -10.719 -7.352 1.00 0.00 H new ATOM 385 N GLN B 4 7.558 -2.771 -11.119 1.00 0.00 N ATOM 386 CA GLN B 4 7.351 -1.903 -12.291 1.00 0.00 C ATOM 387 C GLN B 4 6.558 -0.627 -11.983 1.00 0.00 C ATOM 388 O GLN B 4 5.659 -0.631 -11.142 1.00 0.00 O ATOM 389 CB GLN B 4 6.571 -2.647 -13.386 1.00 0.00 C ATOM 390 CG GLN B 4 7.255 -3.892 -13.948 1.00 0.00 C ATOM 391 CD GLN B 4 6.434 -4.518 -15.071 1.00 0.00 C ATOM 392 OE1 GLN B 4 6.754 -4.423 -16.247 1.00 0.00 O ATOM 393 NE2 GLN B 4 5.329 -5.158 -14.754 1.00 0.00 N ATOM 0 HA GLN B 4 8.355 -1.629 -12.613 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.600 -2.937 -12.983 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.382 -1.955 -14.207 1.00 0.00 H new ATOM 0 HG2 GLN B 4 8.244 -3.628 -14.322 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.399 -4.621 -13.151 1.00 0.00 H new ATOM 0 HE21 GLN B 4 5.052 -5.244 -13.776 1.00 0.00 H new ATOM 0 HE22 GLN B 4 4.749 -5.569 -15.486 1.00 0.00 H new ATOM 402 N HIS B 5 6.853 0.434 -12.734 1.00 0.00 N ATOM 403 CA HIS B 5 6.066 1.668 -12.800 1.00 0.00 C ATOM 404 C HIS B 5 4.960 1.522 -13.852 1.00 0.00 C ATOM 405 O HIS B 5 5.239 1.190 -15.003 1.00 0.00 O ATOM 406 CB HIS B 5 6.974 2.869 -13.094 1.00 0.00 C ATOM 407 CG HIS B 5 8.073 2.642 -14.109 1.00 0.00 C ATOM 408 ND1 HIS B 5 9.419 2.580 -13.831 1.00 0.00 N ATOM 409 CD2 HIS B 5 7.936 2.444 -15.456 1.00 0.00 C ATOM 410 CE1 HIS B 5 10.079 2.358 -14.979 1.00 0.00 C ATOM 411 NE2 HIS B 5 9.213 2.263 -16.004 1.00 0.00 N ATOM 0 H HIS B 5 7.676 0.460 -13.335 1.00 0.00 H new ATOM 0 HA HIS B 5 5.593 1.847 -11.834 1.00 0.00 H new ATOM 0 HB2 HIS B 5 6.351 3.693 -13.442 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.432 3.189 -12.158 1.00 0.00 H new ATOM 0 HD2 HIS B 5 7.005 2.430 -16.002 1.00 0.00 H new ATOM 0 HE1 HIS B 5 11.152 2.269 -15.067 1.00 0.00 H new ATOM 0 HE2 HIS B 5 9.440 2.093 -16.984 1.00 0.00 H new ATOM 419 N LEU B 6 3.696 1.707 -13.468 1.00 0.00 N ATOM 420 CA LEU B 6 2.542 1.365 -14.304 1.00 0.00 C ATOM 421 C LEU B 6 1.339 2.279 -14.061 1.00 0.00 C ATOM 422 O LEU B 6 0.906 2.490 -12.931 1.00 0.00 O ATOM 423 CB LEU B 6 2.112 -0.078 -14.022 1.00 0.00 C ATOM 424 CG LEU B 6 3.195 -1.149 -14.076 1.00 0.00 C ATOM 425 CD1 LEU B 6 2.657 -2.401 -13.377 1.00 0.00 C ATOM 426 CD2 LEU B 6 3.646 -1.588 -15.469 1.00 0.00 C ATOM 0 H LEU B 6 3.442 2.101 -12.562 1.00 0.00 H new ATOM 0 HA LEU B 6 2.859 1.491 -15.339 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.656 -0.108 -13.032 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.336 -0.346 -14.739 1.00 0.00 H new ATOM 0 HG LEU B 6 4.064 -0.694 -13.601 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.414 -3.185 -13.401 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.414 -2.163 -12.341 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.760 -2.747 -13.890 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.418 -2.352 -15.378 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.795 -1.995 -16.015 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.047 -0.730 -16.009 1.00 0.00 H new ATOM 438 N CYS B 7 0.750 2.763 -15.147 1.00 0.00 N ATOM 439 CA CYS B 7 -0.353 3.716 -15.161 1.00 0.00 C ATOM 440 C CYS B 7 -1.530 3.106 -15.938 1.00 0.00 C ATOM 441 O CYS B 7 -1.355 2.707 -17.093 1.00 0.00 O ATOM 442 CB CYS B 7 0.155 5.005 -15.822 1.00 0.00 C ATOM 443 SG CYS B 7 1.698 5.692 -15.155 1.00 0.00 S ATOM 0 H CYS B 7 1.042 2.489 -16.085 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.702 3.945 -14.154 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.297 4.812 -16.885 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.623 5.764 -15.737 1.00 0.00 H new ATOM 448 N GLY B 8 -2.711 3.002 -15.321 1.00 0.00 N ATOM 449 CA GLY B 8 -3.945 2.554 -15.985 1.00 0.00 C ATOM 450 C GLY B 8 -3.817 1.158 -16.605 1.00 0.00 C ATOM 451 O GLY B 8 -3.677 0.168 -15.890 1.00 0.00 O ATOM 0 H GLY B 8 -2.841 3.228 -14.335 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.760 2.551 -15.261 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.212 3.268 -16.764 1.00 0.00 H new ATOM 455 N SER B 9 -3.812 1.078 -17.936 1.00 0.00 N ATOM 456 CA SER B 9 -3.675 -0.170 -18.709 1.00 0.00 C ATOM 457 C SER B 9 -2.420 -0.984 -18.375 1.00 0.00 C ATOM 458 O SER B 9 -2.493 -2.209 -18.304 1.00 0.00 O ATOM 459 CB SER B 9 -3.624 0.179 -20.202 1.00 0.00 C ATOM 460 OG SER B 9 -4.760 0.938 -20.595 1.00 0.00 O ATOM 0 H SER B 9 -3.906 1.902 -18.530 1.00 0.00 H new ATOM 0 HA SER B 9 -4.536 -0.785 -18.447 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.716 0.743 -20.415 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.575 -0.737 -20.790 1.00 0.00 H new ATOM 0 HG SER B 9 -4.699 1.147 -21.551 1.00 0.00 H new ATOM 466 N HIS B 10 -1.279 -0.336 -18.117 1.00 0.00 N ATOM 467 CA HIS B 10 -0.065 -1.026 -17.653 1.00 0.00 C ATOM 468 C HIS B 10 -0.242 -1.585 -16.246 1.00 0.00 C ATOM 469 O HIS B 10 0.267 -2.652 -15.920 1.00 0.00 O ATOM 470 CB HIS B 10 1.112 -0.045 -17.624 1.00 0.00 C ATOM 471 CG HIS B 10 1.493 0.490 -18.974 1.00 0.00 C ATOM 472 ND1 HIS B 10 2.220 -0.136 -19.961 1.00 0.00 N ATOM 473 CD2 HIS B 10 1.155 1.725 -19.436 1.00 0.00 C ATOM 474 CE1 HIS B 10 2.315 0.710 -21.003 1.00 0.00 C ATOM 475 NE2 HIS B 10 1.680 1.867 -20.728 1.00 0.00 N ATOM 0 H HIS B 10 -1.168 0.673 -18.222 1.00 0.00 H new ATOM 0 HA HIS B 10 0.126 -1.846 -18.345 1.00 0.00 H new ATOM 0 HB2 HIS B 10 0.859 0.791 -16.971 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.976 -0.543 -17.185 1.00 0.00 H new ATOM 0 HD2 HIS B 10 0.582 2.467 -18.900 1.00 0.00 H new ATOM 0 HE1 HIS B 10 2.827 0.493 -21.929 1.00 0.00 H new ATOM 0 HE2 HIS B 10 1.598 2.681 -21.337 1.00 0.00 H new ATOM 483 N LEU B 11 -0.959 -0.855 -15.393 1.00 0.00 N ATOM 484 CA LEU B 11 -1.170 -1.231 -14.001 1.00 0.00 C ATOM 485 C LEU B 11 -2.075 -2.466 -13.966 1.00 0.00 C ATOM 486 O LEU B 11 -1.771 -3.447 -13.291 1.00 0.00 O ATOM 487 CB LEU B 11 -1.776 -0.024 -13.264 1.00 0.00 C ATOM 488 CG LEU B 11 -1.246 0.188 -11.840 1.00 0.00 C ATOM 489 CD1 LEU B 11 -2.156 1.194 -11.166 1.00 0.00 C ATOM 490 CD2 LEU B 11 -1.264 -1.072 -10.998 1.00 0.00 C ATOM 0 H LEU B 11 -1.412 0.021 -15.653 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.239 -1.493 -13.498 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.582 0.876 -13.847 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.858 -0.148 -13.220 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.210 0.518 -11.918 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.811 1.372 -10.148 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.139 2.130 -11.724 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.174 0.805 -11.141 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.876 -0.851 -10.004 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.287 -1.440 -10.915 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.642 -1.833 -11.469 1.00 0.00 H new ATOM 502 N VAL B 12 -3.107 -2.473 -14.813 1.00 0.00 N ATOM 503 CA VAL B 12 -3.924 -3.659 -15.087 1.00 0.00 C ATOM 504 C VAL B 12 -3.064 -4.767 -15.703 1.00 0.00 C ATOM 505 O VAL B 12 -3.326 -5.924 -15.436 1.00 0.00 O ATOM 506 CB VAL B 12 -5.119 -3.340 -16.017 1.00 0.00 C ATOM 507 CG1 VAL B 12 -5.879 -4.584 -16.487 1.00 0.00 C ATOM 508 CG2 VAL B 12 -6.114 -2.435 -15.280 1.00 0.00 C ATOM 0 H VAL B 12 -3.403 -1.647 -15.334 1.00 0.00 H new ATOM 0 HA VAL B 12 -4.329 -4.000 -14.134 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.696 -2.854 -16.896 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.703 -4.284 -17.135 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.203 -5.237 -17.039 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.273 -5.118 -15.622 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.956 -2.210 -15.935 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -6.475 -2.944 -14.386 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.619 -1.507 -14.994 1.00 0.00 H new ATOM 518 N GLU B 13 -1.991 -4.493 -16.445 1.00 0.00 N ATOM 519 CA GLU B 13 -1.122 -5.553 -16.993 1.00 0.00 C ATOM 520 C GLU B 13 -0.372 -6.314 -15.879 1.00 0.00 C ATOM 521 O GLU B 13 -0.013 -7.482 -16.063 1.00 0.00 O ATOM 522 CB GLU B 13 -0.175 -4.979 -18.061 1.00 0.00 C ATOM 523 CG GLU B 13 0.382 -6.056 -18.997 1.00 0.00 C ATOM 524 CD GLU B 13 1.171 -5.423 -20.158 1.00 0.00 C ATOM 525 OE1 GLU B 13 2.350 -5.037 -19.962 1.00 0.00 O ATOM 526 OE2 GLU B 13 0.624 -5.308 -21.280 1.00 0.00 O ATOM 0 H GLU B 13 -1.696 -3.546 -16.685 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.755 -6.291 -17.485 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.708 -4.232 -18.650 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.652 -4.467 -17.570 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.030 -6.730 -18.437 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.436 -6.657 -19.394 1.00 0.00 H new ATOM 533 N ALA B 14 -0.196 -5.696 -14.703 1.00 0.00 N ATOM 534 CA ALA B 14 0.248 -6.388 -13.495 1.00 0.00 C ATOM 535 C ALA B 14 -0.958 -6.988 -12.777 1.00 0.00 C ATOM 536 O ALA B 14 -0.948 -8.163 -12.435 1.00 0.00 O ATOM 537 CB ALA B 14 1.037 -5.414 -12.620 1.00 0.00 C ATOM 0 H ALA B 14 -0.359 -4.698 -14.567 1.00 0.00 H new ATOM 0 HA ALA B 14 0.914 -7.215 -13.744 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.371 -5.925 -11.717 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.903 -5.049 -13.172 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.400 -4.573 -12.347 1.00 0.00 H new ATOM 543 N LEU B 15 -2.043 -6.241 -12.606 1.00 0.00 N ATOM 544 CA LEU B 15 -3.246 -6.680 -11.937 1.00 0.00 C ATOM 545 C LEU B 15 -3.853 -7.972 -12.503 1.00 0.00 C ATOM 546 O LEU B 15 -4.174 -8.900 -11.780 1.00 0.00 O ATOM 547 CB LEU B 15 -4.256 -5.552 -12.107 1.00 0.00 C ATOM 548 CG LEU B 15 -5.482 -5.702 -11.244 1.00 0.00 C ATOM 549 CD1 LEU B 15 -5.206 -6.254 -9.892 1.00 0.00 C ATOM 550 CD2 LEU B 15 -6.277 -4.419 -11.278 1.00 0.00 C ATOM 0 H LEU B 15 -2.104 -5.281 -12.944 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.998 -6.903 -10.899 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.772 -4.604 -11.873 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.562 -5.504 -13.152 1.00 0.00 H new ATOM 0 HG LEU B 15 -6.118 -6.480 -11.667 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -6.139 -6.331 -9.333 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -4.757 -7.243 -9.987 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.519 -5.593 -9.363 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -7.165 -4.524 -10.654 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -5.664 -3.601 -10.901 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -6.577 -4.204 -12.304 1.00 0.00 H new ATOM 562 N TYR B 16 -3.969 -8.033 -13.817 1.00 0.00 N ATOM 563 CA TYR B 16 -4.531 -9.119 -14.618 1.00 0.00 C ATOM 564 C TYR B 16 -3.716 -10.408 -14.461 1.00 0.00 C ATOM 565 O TYR B 16 -4.255 -11.512 -14.565 1.00 0.00 O ATOM 566 CB TYR B 16 -4.545 -8.567 -16.058 1.00 0.00 C ATOM 567 CG TYR B 16 -5.308 -9.298 -17.138 1.00 0.00 C ATOM 568 CD1 TYR B 16 -4.941 -10.603 -17.524 1.00 0.00 C ATOM 569 CD2 TYR B 16 -6.313 -8.608 -17.846 1.00 0.00 C ATOM 570 CE1 TYR B 16 -5.615 -11.240 -18.579 1.00 0.00 C ATOM 571 CE2 TYR B 16 -7.001 -9.253 -18.894 1.00 0.00 C ATOM 572 CZ TYR B 16 -6.661 -10.577 -19.260 1.00 0.00 C ATOM 573 OH TYR B 16 -7.316 -11.202 -20.277 1.00 0.00 O ATOM 0 H TYR B 16 -3.648 -7.264 -14.405 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.535 -9.407 -14.305 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.939 -7.552 -16.013 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.509 -8.492 -16.387 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -4.141 -11.113 -17.008 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -6.555 -7.588 -17.586 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -5.333 -12.241 -18.871 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -7.790 -8.735 -19.419 1.00 0.00 H new ATOM 0 HH TYR B 16 -8.007 -10.607 -20.636 1.00 0.00 H new ATOM 583 N LEU B 17 -2.429 -10.266 -14.127 1.00 0.00 N ATOM 584 CA LEU B 17 -1.482 -11.346 -13.891 1.00 0.00 C ATOM 585 C LEU B 17 -1.515 -11.785 -12.423 1.00 0.00 C ATOM 586 O LEU B 17 -1.553 -12.972 -12.106 1.00 0.00 O ATOM 587 CB LEU B 17 -0.105 -10.771 -14.248 1.00 0.00 C ATOM 588 CG LEU B 17 1.048 -11.759 -14.049 1.00 0.00 C ATOM 589 CD1 LEU B 17 0.892 -13.055 -14.845 1.00 0.00 C ATOM 590 CD2 LEU B 17 2.362 -11.098 -14.466 1.00 0.00 C ATOM 0 H LEU B 17 -2.004 -9.346 -14.010 1.00 0.00 H new ATOM 0 HA LEU B 17 -1.721 -12.226 -14.488 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.116 -10.445 -15.288 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.078 -9.886 -13.639 1.00 0.00 H new ATOM 0 HG LEU B 17 1.043 -12.022 -12.991 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.746 -13.705 -14.653 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.024 -13.561 -14.541 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.843 -12.825 -15.909 1.00 0.00 H new ATOM 0 HD21 LEU B 17 3.183 -11.800 -14.325 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.307 -10.810 -15.516 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.533 -10.212 -13.855 1.00 0.00 H new ATOM 602 N VAL B 18 -1.530 -10.787 -11.541 1.00 0.00 N ATOM 603 CA VAL B 18 -1.568 -10.890 -10.083 1.00 0.00 C ATOM 604 C VAL B 18 -2.868 -11.550 -9.622 1.00 0.00 C ATOM 605 O VAL B 18 -2.856 -12.429 -8.762 1.00 0.00 O ATOM 606 CB VAL B 18 -1.382 -9.474 -9.488 1.00 0.00 C ATOM 607 CG1 VAL B 18 -1.672 -9.501 -7.995 1.00 0.00 C ATOM 608 CG2 VAL B 18 0.090 -9.078 -9.683 1.00 0.00 C ATOM 0 H VAL B 18 -1.515 -9.815 -11.849 1.00 0.00 H new ATOM 0 HA VAL B 18 -0.759 -11.527 -9.725 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.056 -8.771 -9.977 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.540 -8.502 -7.581 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -2.698 -9.830 -7.830 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -0.986 -10.191 -7.504 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.256 -8.082 -9.273 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.731 -9.794 -9.168 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.329 -9.077 -10.747 1.00 0.00 H new ATOM 618 N CYS B 19 -3.974 -11.175 -10.258 1.00 0.00 N ATOM 619 CA CYS B 19 -5.287 -11.787 -10.033 1.00 0.00 C ATOM 620 C CYS B 19 -5.546 -12.997 -10.940 1.00 0.00 C ATOM 621 O CYS B 19 -6.450 -13.784 -10.667 1.00 0.00 O ATOM 622 CB CYS B 19 -6.361 -10.722 -10.222 1.00 0.00 C ATOM 623 SG CYS B 19 -6.164 -9.275 -9.166 1.00 0.00 S ATOM 0 H CYS B 19 -3.988 -10.429 -10.953 1.00 0.00 H new ATOM 0 HA CYS B 19 -5.313 -12.171 -9.013 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.358 -10.400 -11.263 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -7.337 -11.168 -10.029 1.00 0.00 H new ATOM 674 N GLY B 23 -10.524 -12.076 -11.471 1.00 0.00 N ATOM 675 CA GLY B 23 -11.262 -10.811 -11.443 1.00 0.00 C ATOM 676 C GLY B 23 -10.743 -9.815 -10.405 1.00 0.00 C ATOM 677 O GLY B 23 -10.110 -10.176 -9.410 1.00 0.00 O ATOM 0 HA2 GLY B 23 -11.213 -10.351 -12.430 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -12.313 -11.019 -11.240 1.00 0.00 H new ATOM 681 N PHE B 24 -10.986 -8.536 -10.684 1.00 0.00 N ATOM 682 CA PHE B 24 -10.443 -7.358 -10.009 1.00 0.00 C ATOM 683 C PHE B 24 -11.249 -6.092 -10.336 1.00 0.00 C ATOM 684 O PHE B 24 -11.936 -6.031 -11.357 1.00 0.00 O ATOM 685 CB PHE B 24 -8.981 -7.167 -10.453 1.00 0.00 C ATOM 686 CG PHE B 24 -8.713 -7.193 -11.952 1.00 0.00 C ATOM 687 CD1 PHE B 24 -8.438 -8.416 -12.600 1.00 0.00 C ATOM 688 CD2 PHE B 24 -8.666 -5.997 -12.693 1.00 0.00 C ATOM 689 CE1 PHE B 24 -8.160 -8.445 -13.977 1.00 0.00 C ATOM 690 CE2 PHE B 24 -8.326 -6.018 -14.059 1.00 0.00 C ATOM 691 CZ PHE B 24 -8.097 -7.245 -14.704 1.00 0.00 C ATOM 0 H PHE B 24 -11.614 -8.276 -11.444 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.503 -7.517 -8.932 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -8.628 -6.213 -10.061 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -8.379 -7.946 -9.986 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -8.441 -9.336 -12.034 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -8.892 -5.058 -12.211 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.995 -9.389 -14.476 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -8.241 -5.093 -14.610 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.872 -7.265 -15.760 1.00 0.00 H new