USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 296 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 5 GLN : amide:sc= 0.649 K(o=1.9,f=-5.2) USER MOD Set 1.2: A 15 GLN : amide:sc= 1.26 K(o=1.9,f=-5!) USER MOD Single : A 8 THR OG1 : rot -71:sc= 1.23 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc=-0.000394 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : B 4 GLN : amide:sc=-0.000254 K(o=-0.00025,f=-0.64) USER MOD Single : B 5 HIS : no HE2:sc= 0.454 K(o=0.45,f=-1.8!) 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 29 N VAL A 3 -2.194 7.096 -6.062 1.00 0.00 N ATOM 30 CA VAL A 3 -2.418 7.521 -7.467 1.00 0.00 C ATOM 31 C VAL A 3 -1.697 8.845 -7.788 1.00 0.00 C ATOM 32 O VAL A 3 -1.235 9.035 -8.911 1.00 0.00 O ATOM 33 CB VAL A 3 -3.930 7.611 -7.788 1.00 0.00 C ATOM 34 CG1 VAL A 3 -4.247 8.221 -9.163 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.574 6.215 -7.721 1.00 0.00 C ATOM 0 HA VAL A 3 -1.984 6.756 -8.111 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.343 8.279 -7.032 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.327 8.248 -9.309 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.849 9.235 -9.212 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.790 7.614 -9.944 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.637 6.293 -7.949 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.095 5.558 -8.447 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.447 5.803 -6.720 1.00 0.00 H new ATOM 45 N GLU A 4 -1.545 9.730 -6.795 1.00 0.00 N ATOM 46 CA GLU A 4 -0.697 10.917 -6.901 1.00 0.00 C ATOM 47 C GLU A 4 0.775 10.529 -6.701 1.00 0.00 C ATOM 48 O GLU A 4 1.612 10.802 -7.559 1.00 0.00 O ATOM 49 CB GLU A 4 -1.087 11.980 -5.851 1.00 0.00 C ATOM 50 CG GLU A 4 -2.567 12.384 -5.834 1.00 0.00 C ATOM 51 CD GLU A 4 -2.821 13.349 -4.671 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.786 12.896 -3.500 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.024 14.562 -4.918 1.00 0.00 O ATOM 0 H GLU A 4 -2.011 9.639 -5.892 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.839 11.340 -7.895 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.820 11.604 -4.863 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.487 12.873 -6.025 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.836 12.857 -6.778 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.195 11.499 -5.730 1.00 0.00 H new ATOM 60 N GLN A 5 1.098 9.907 -5.561 1.00 0.00 N ATOM 61 CA GLN A 5 2.481 9.776 -5.089 1.00 0.00 C ATOM 62 C GLN A 5 3.331 8.868 -5.984 1.00 0.00 C ATOM 63 O GLN A 5 4.475 9.215 -6.262 1.00 0.00 O ATOM 64 CB GLN A 5 2.486 9.284 -3.631 1.00 0.00 C ATOM 65 CG GLN A 5 3.898 9.363 -3.011 1.00 0.00 C ATOM 66 CD GLN A 5 3.927 8.901 -1.554 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.455 7.847 -1.219 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.359 9.652 -0.630 1.00 0.00 N ATOM 0 H GLN A 5 0.409 9.481 -4.941 1.00 0.00 H new ATOM 0 HA GLN A 5 2.942 10.762 -5.139 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.794 9.885 -3.041 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.128 8.255 -3.592 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.583 8.749 -3.597 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.260 10.389 -3.070 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.915 10.532 -0.891 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.364 9.352 0.345 1.00 0.00 H new ATOM 77 N CYS A 6 2.794 7.748 -6.479 1.00 0.00 N ATOM 78 CA CYS A 6 3.529 6.842 -7.365 1.00 0.00 C ATOM 79 C CYS A 6 3.854 7.450 -8.735 1.00 0.00 C ATOM 80 O CYS A 6 4.795 7.009 -9.398 1.00 0.00 O ATOM 81 CB CYS A 6 2.705 5.568 -7.562 1.00 0.00 C ATOM 82 SG CYS A 6 2.640 4.443 -6.145 1.00 0.00 S ATOM 0 H CYS A 6 1.841 7.446 -6.277 1.00 0.00 H new ATOM 0 HA CYS A 6 4.484 6.632 -6.884 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.686 5.854 -7.822 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.111 5.024 -8.415 1.00 0.00 H new ATOM 87 N CYS A 7 3.075 8.444 -9.170 1.00 0.00 N ATOM 88 CA CYS A 7 3.195 9.059 -10.491 1.00 0.00 C ATOM 89 C CYS A 7 3.988 10.378 -10.464 1.00 0.00 C ATOM 90 O CYS A 7 4.774 10.634 -11.382 1.00 0.00 O ATOM 91 CB CYS A 7 1.776 9.236 -11.051 1.00 0.00 C ATOM 92 SG CYS A 7 1.704 9.733 -12.793 1.00 0.00 S ATOM 0 H CYS A 7 2.331 8.850 -8.603 1.00 0.00 H new ATOM 0 HA CYS A 7 3.774 8.409 -11.147 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.234 8.298 -10.933 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.255 9.983 -10.453 1.00 0.00 H new ATOM 97 N THR A 8 3.819 11.190 -9.410 1.00 0.00 N ATOM 98 CA THR A 8 4.514 12.480 -9.211 1.00 0.00 C ATOM 99 C THR A 8 5.846 12.336 -8.484 1.00 0.00 C ATOM 100 O THR A 8 6.787 13.065 -8.785 1.00 0.00 O ATOM 101 CB THR A 8 3.632 13.496 -8.477 1.00 0.00 C ATOM 102 OG1 THR A 8 3.227 13.006 -7.221 1.00 0.00 O ATOM 103 CG2 THR A 8 2.390 13.850 -9.297 1.00 0.00 C ATOM 0 H THR A 8 3.178 10.965 -8.649 1.00 0.00 H new ATOM 0 HA THR A 8 4.724 12.851 -10.214 1.00 0.00 H new ATOM 0 HB THR A 8 4.235 14.393 -8.336 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.576 12.284 -7.346 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.786 14.573 -8.749 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.694 14.281 -10.251 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.804 12.949 -9.477 1.00 0.00 H new ATOM 111 N SER A 9 5.942 11.383 -7.566 1.00 0.00 N ATOM 112 CA SER A 9 7.177 10.951 -6.900 1.00 0.00 C ATOM 113 C SER A 9 7.466 9.471 -7.239 1.00 0.00 C ATOM 114 O SER A 9 6.855 8.900 -8.146 1.00 0.00 O ATOM 115 CB SER A 9 7.047 11.167 -5.376 1.00 0.00 C ATOM 116 OG SER A 9 6.808 12.531 -5.054 1.00 0.00 O ATOM 0 H SER A 9 5.126 10.862 -7.246 1.00 0.00 H new ATOM 0 HA SER A 9 8.017 11.547 -7.257 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.232 10.554 -4.990 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.959 10.832 -4.882 1.00 0.00 H new ATOM 0 HG SER A 9 6.730 12.629 -4.082 1.00 0.00 H new ATOM 122 N ILE A 10 8.413 8.833 -6.543 1.00 0.00 N ATOM 123 CA ILE A 10 8.667 7.385 -6.621 1.00 0.00 C ATOM 124 C ILE A 10 7.945 6.665 -5.466 1.00 0.00 C ATOM 125 O ILE A 10 7.800 7.232 -4.380 1.00 0.00 O ATOM 126 CB ILE A 10 10.201 7.151 -6.655 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.534 5.784 -7.280 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.863 7.339 -5.277 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.024 5.560 -7.555 1.00 0.00 C ATOM 0 H ILE A 10 9.038 9.315 -5.897 1.00 0.00 H new ATOM 0 HA ILE A 10 8.260 6.956 -7.537 1.00 0.00 H new ATOM 0 HB ILE A 10 10.630 7.922 -7.295 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.178 4.998 -6.615 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.985 5.683 -8.216 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.935 7.163 -5.361 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.689 8.356 -4.925 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.434 6.631 -4.568 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.169 4.573 -7.995 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.385 6.322 -8.246 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.580 5.626 -6.620 1.00 0.00 H new ATOM 141 N CYS A 11 7.492 5.423 -5.666 1.00 0.00 N ATOM 142 CA CYS A 11 6.831 4.622 -4.619 1.00 0.00 C ATOM 143 C CYS A 11 7.273 3.151 -4.626 1.00 0.00 C ATOM 144 O CYS A 11 7.905 2.693 -5.579 1.00 0.00 O ATOM 145 CB CYS A 11 5.306 4.746 -4.739 1.00 0.00 C ATOM 146 SG CYS A 11 4.542 3.738 -6.039 1.00 0.00 S ATOM 0 H CYS A 11 7.572 4.939 -6.560 1.00 0.00 H new ATOM 0 HA CYS A 11 7.144 5.027 -3.657 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.860 4.473 -3.782 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.057 5.792 -4.920 1.00 0.00 H new ATOM 151 N SER A 12 6.954 2.401 -3.571 1.00 0.00 N ATOM 152 CA SER A 12 7.350 0.990 -3.423 1.00 0.00 C ATOM 153 C SER A 12 6.172 0.021 -3.567 1.00 0.00 C ATOM 154 O SER A 12 5.020 0.352 -3.279 1.00 0.00 O ATOM 155 CB SER A 12 8.035 0.769 -2.071 1.00 0.00 C ATOM 156 OG SER A 12 8.567 -0.546 -1.954 1.00 0.00 O ATOM 0 H SER A 12 6.408 2.754 -2.785 1.00 0.00 H new ATOM 0 HA SER A 12 8.046 0.776 -4.234 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.837 1.497 -1.947 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.319 0.944 -1.268 1.00 0.00 H new ATOM 0 HG SER A 12 8.997 -0.648 -1.079 1.00 0.00 H new ATOM 162 N LEU A 13 6.487 -1.232 -3.901 1.00 0.00 N ATOM 163 CA LEU A 13 5.533 -2.344 -3.867 1.00 0.00 C ATOM 164 C LEU A 13 4.987 -2.572 -2.450 1.00 0.00 C ATOM 165 O LEU A 13 3.823 -2.923 -2.279 1.00 0.00 O ATOM 166 CB LEU A 13 6.219 -3.617 -4.389 1.00 0.00 C ATOM 167 CG LEU A 13 6.728 -3.567 -5.848 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.194 -4.971 -6.263 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.691 -3.059 -6.858 1.00 0.00 C ATOM 0 H LEU A 13 7.421 -1.507 -4.206 1.00 0.00 H new ATOM 0 HA LEU A 13 4.686 -2.095 -4.507 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.064 -3.842 -3.739 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.517 -4.446 -4.299 1.00 0.00 H new ATOM 0 HG LEU A 13 7.548 -2.849 -5.866 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.555 -4.945 -7.291 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.999 -5.297 -5.604 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.359 -5.668 -6.189 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.128 -3.055 -7.857 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.820 -3.714 -6.846 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.388 -2.047 -6.590 1.00 0.00 H new ATOM 181 N TYR A 14 5.793 -2.286 -1.424 1.00 0.00 N ATOM 182 CA TYR A 14 5.376 -2.295 -0.017 1.00 0.00 C ATOM 183 C TYR A 14 4.287 -1.251 0.301 1.00 0.00 C ATOM 184 O TYR A 14 3.449 -1.467 1.177 1.00 0.00 O ATOM 185 CB TYR A 14 6.625 -2.071 0.844 1.00 0.00 C ATOM 186 CG TYR A 14 6.369 -2.104 2.340 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.124 -3.330 2.987 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.375 -0.909 3.087 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.889 -3.367 4.375 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.148 -0.937 4.475 1.00 0.00 C ATOM 191 CZ TYR A 14 5.901 -2.170 5.125 1.00 0.00 C ATOM 192 OH TYR A 14 5.675 -2.209 6.468 1.00 0.00 O ATOM 0 H TYR A 14 6.774 -2.036 -1.550 1.00 0.00 H new ATOM 0 HA TYR A 14 4.920 -3.260 0.205 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.363 -2.834 0.597 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.063 -1.107 0.584 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.116 -4.247 2.416 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.555 0.033 2.591 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.700 -4.310 4.866 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.162 -0.019 5.044 1.00 0.00 H new ATOM 0 HH TYR A 14 5.719 -1.301 6.834 1.00 0.00 H new ATOM 202 N GLN A 15 4.263 -0.136 -0.439 1.00 0.00 N ATOM 203 CA GLN A 15 3.213 0.884 -0.333 1.00 0.00 C ATOM 204 C GLN A 15 1.964 0.458 -1.110 1.00 0.00 C ATOM 205 O GLN A 15 0.856 0.642 -0.612 1.00 0.00 O ATOM 206 CB GLN A 15 3.724 2.239 -0.838 1.00 0.00 C ATOM 207 CG GLN A 15 4.855 2.814 0.024 1.00 0.00 C ATOM 208 CD GLN A 15 5.310 4.151 -0.544 1.00 0.00 C ATOM 209 OE1 GLN A 15 6.114 4.206 -1.465 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.764 5.252 -0.072 1.00 0.00 N ATOM 0 H GLN A 15 4.977 0.085 -1.133 1.00 0.00 H new ATOM 0 HA GLN A 15 2.944 0.988 0.718 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.077 2.128 -1.863 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.896 2.948 -0.860 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.512 2.943 1.051 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.693 2.117 0.053 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.094 5.201 0.696 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.011 6.156 -0.474 1.00 0.00 H new ATOM 219 N LEU A 16 2.121 -0.178 -2.282 1.00 0.00 N ATOM 220 CA LEU A 16 0.995 -0.799 -3.000 1.00 0.00 C ATOM 221 C LEU A 16 0.318 -1.900 -2.168 1.00 0.00 C ATOM 222 O LEU A 16 -0.907 -2.013 -2.174 1.00 0.00 O ATOM 223 CB LEU A 16 1.467 -1.364 -4.354 1.00 0.00 C ATOM 224 CG LEU A 16 2.144 -0.367 -5.314 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.370 -1.054 -6.669 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.348 0.926 -5.522 1.00 0.00 C ATOM 0 H LEU A 16 3.020 -0.276 -2.754 1.00 0.00 H new ATOM 0 HA LEU A 16 0.253 -0.021 -3.177 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.165 -2.179 -4.160 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.605 -1.797 -4.863 1.00 0.00 H new ATOM 0 HG LEU A 16 3.088 -0.075 -4.855 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.849 -0.356 -7.356 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.010 -1.926 -6.533 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.412 -1.369 -7.082 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.887 1.578 -6.209 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.370 0.688 -5.939 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.221 1.433 -4.565 1.00 0.00 H new ATOM 238 N GLU A 17 1.103 -2.674 -1.410 1.00 0.00 N ATOM 239 CA GLU A 17 0.614 -3.749 -0.543 1.00 0.00 C ATOM 240 C GLU A 17 -0.336 -3.245 0.560 1.00 0.00 C ATOM 241 O GLU A 17 -1.272 -3.948 0.945 1.00 0.00 O ATOM 242 CB GLU A 17 1.811 -4.512 0.047 1.00 0.00 C ATOM 243 CG GLU A 17 1.402 -5.834 0.705 1.00 0.00 C ATOM 244 CD GLU A 17 2.633 -6.619 1.186 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.112 -6.368 2.319 1.00 0.00 O ATOM 246 OE2 GLU A 17 3.121 -7.507 0.449 1.00 0.00 O ATOM 0 H GLU A 17 2.117 -2.567 -1.383 1.00 0.00 H new ATOM 0 HA GLU A 17 0.018 -4.427 -1.154 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.534 -4.713 -0.743 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.310 -3.883 0.784 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.742 -5.634 1.549 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.837 -6.438 -0.005 1.00 0.00 H new ATOM 253 N ASN A 18 -0.152 -2.006 1.033 1.00 0.00 N ATOM 254 CA ASN A 18 -1.024 -1.385 2.039 1.00 0.00 C ATOM 255 C ASN A 18 -2.469 -1.156 1.527 1.00 0.00 C ATOM 256 O ASN A 18 -3.394 -1.020 2.330 1.00 0.00 O ATOM 257 CB ASN A 18 -0.381 -0.062 2.490 1.00 0.00 C ATOM 258 CG ASN A 18 -1.074 0.540 3.711 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.771 1.543 3.620 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.895 -0.043 4.883 1.00 0.00 N ATOM 0 H ASN A 18 0.611 -1.402 0.727 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.117 -2.069 2.883 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.670 -0.233 2.721 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.415 0.653 1.668 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.338 0.342 5.717 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.314 -0.878 4.954 1.00 0.00 H new ATOM 267 N TYR A 19 -2.675 -1.121 0.202 1.00 0.00 N ATOM 268 CA TYR A 19 -3.971 -0.916 -0.459 1.00 0.00 C ATOM 269 C TYR A 19 -4.639 -2.224 -0.937 1.00 0.00 C ATOM 270 O TYR A 19 -5.736 -2.176 -1.495 1.00 0.00 O ATOM 271 CB TYR A 19 -3.775 0.086 -1.611 1.00 0.00 C ATOM 272 CG TYR A 19 -3.679 1.530 -1.148 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.476 2.033 -0.609 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.803 2.375 -1.248 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.397 3.373 -0.183 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.721 3.722 -0.842 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.514 4.230 -0.310 1.00 0.00 C ATOM 278 OH TYR A 19 -3.436 5.535 0.072 1.00 0.00 O ATOM 0 H TYR A 19 -1.912 -1.240 -0.464 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.668 -0.511 0.275 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.868 -0.173 -2.157 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.606 -0.009 -2.310 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.614 1.389 -0.523 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.733 1.988 -1.638 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.478 3.748 0.243 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.582 4.367 -0.937 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.297 5.975 -0.088 1.00 0.00 H new ATOM 288 N CYS A 20 -4.031 -3.398 -0.711 1.00 0.00 N ATOM 289 CA CYS A 20 -4.668 -4.696 -0.995 1.00 0.00 C ATOM 290 C CYS A 20 -5.905 -4.964 -0.110 1.00 0.00 C ATOM 291 O CYS A 20 -6.009 -4.458 1.012 1.00 0.00 O ATOM 292 CB CYS A 20 -3.670 -5.849 -0.827 1.00 0.00 C ATOM 293 SG CYS A 20 -2.125 -5.796 -1.778 1.00 0.00 S ATOM 0 H CYS A 20 -3.089 -3.476 -0.328 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.002 -4.644 -2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.408 -5.911 0.229 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.186 -6.775 -1.082 1.00 0.00 H new ATOM 352 N ASN B 3 11.162 -0.358 -5.876 1.00 0.00 N ATOM 353 CA ASN B 3 10.530 0.963 -5.983 1.00 0.00 C ATOM 354 C ASN B 3 10.652 1.563 -7.398 1.00 0.00 C ATOM 355 O ASN B 3 11.652 1.354 -8.088 1.00 0.00 O ATOM 356 CB ASN B 3 11.067 1.905 -4.890 1.00 0.00 C ATOM 357 CG ASN B 3 12.575 2.138 -4.973 1.00 0.00 C ATOM 358 OD1 ASN B 3 13.048 3.047 -5.640 1.00 0.00 O ATOM 359 ND2 ASN B 3 13.375 1.327 -4.302 1.00 0.00 N ATOM 0 HA ASN B 3 9.460 0.837 -5.815 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.555 2.864 -4.964 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.825 1.489 -3.912 1.00 0.00 H new ATOM 0 HD21 ASN B 3 14.386 1.460 -4.341 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.982 0.568 -3.745 1.00 0.00 H new ATOM 366 N GLN B 4 9.599 2.247 -7.855 1.00 0.00 N ATOM 367 CA GLN B 4 9.374 2.627 -9.255 1.00 0.00 C ATOM 368 C GLN B 4 8.503 3.891 -9.356 1.00 0.00 C ATOM 369 O GLN B 4 7.775 4.243 -8.429 1.00 0.00 O ATOM 370 CB GLN B 4 8.657 1.477 -10.002 1.00 0.00 C ATOM 371 CG GLN B 4 9.459 0.172 -10.182 1.00 0.00 C ATOM 372 CD GLN B 4 10.725 0.316 -11.039 1.00 0.00 C ATOM 373 OE1 GLN B 4 10.977 1.323 -11.689 1.00 0.00 O ATOM 374 NE2 GLN B 4 11.567 -0.695 -11.091 1.00 0.00 N ATOM 0 H GLN B 4 8.851 2.564 -7.238 1.00 0.00 H new ATOM 0 HA GLN B 4 10.346 2.827 -9.705 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.738 1.242 -9.466 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.367 1.839 -10.988 1.00 0.00 H new ATOM 0 HG2 GLN B 4 9.742 -0.204 -9.199 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.811 -0.578 -10.636 1.00 0.00 H new ATOM 0 HE21 GLN B 4 11.378 -1.544 -10.558 1.00 0.00 H new ATOM 0 HE22 GLN B 4 12.408 -0.629 -11.664 1.00 0.00 H new ATOM 383 N HIS B 5 8.542 4.557 -10.514 1.00 0.00 N ATOM 384 CA HIS B 5 7.497 5.493 -10.933 1.00 0.00 C ATOM 385 C HIS B 5 6.398 4.718 -11.682 1.00 0.00 C ATOM 386 O HIS B 5 6.692 3.953 -12.610 1.00 0.00 O ATOM 387 CB HIS B 5 8.085 6.584 -11.841 1.00 0.00 C ATOM 388 CG HIS B 5 8.996 7.553 -11.139 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.606 8.562 -10.291 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.355 7.666 -11.292 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.694 9.268 -9.945 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.795 8.758 -10.529 1.00 0.00 N ATOM 0 H HIS B 5 9.301 4.461 -11.188 1.00 0.00 H new ATOM 0 HA HIS B 5 7.071 5.974 -10.052 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.637 6.107 -12.651 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.266 7.140 -12.298 1.00 0.00 H new ATOM 0 HD1 HIS B 5 7.652 8.743 -9.978 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.979 7.024 -11.896 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.687 10.126 -9.289 1.00 0.00 H new ATOM 400 N LEU B 6 5.137 4.916 -11.290 1.00 0.00 N ATOM 401 CA LEU B 6 3.974 4.170 -11.773 1.00 0.00 C ATOM 402 C LEU B 6 2.766 5.110 -11.900 1.00 0.00 C ATOM 403 O LEU B 6 2.344 5.731 -10.926 1.00 0.00 O ATOM 404 CB LEU B 6 3.666 3.024 -10.786 1.00 0.00 C ATOM 405 CG LEU B 6 4.713 1.897 -10.683 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.375 1.009 -9.477 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.754 1.041 -11.959 1.00 0.00 C ATOM 0 H LEU B 6 4.890 5.627 -10.602 1.00 0.00 H new ATOM 0 HA LEU B 6 4.186 3.750 -12.756 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.533 3.456 -9.794 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.713 2.578 -11.070 1.00 0.00 H new ATOM 0 HG LEU B 6 5.695 2.352 -10.558 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.111 0.209 -9.397 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.391 1.609 -8.567 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.383 0.577 -9.610 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.504 0.258 -11.848 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.777 0.587 -12.124 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.010 1.670 -12.811 1.00 0.00 H new ATOM 419 N CYS B 7 2.182 5.183 -13.095 1.00 0.00 N ATOM 420 CA CYS B 7 1.000 5.986 -13.415 1.00 0.00 C ATOM 421 C CYS B 7 -0.068 5.111 -14.095 1.00 0.00 C ATOM 422 O CYS B 7 0.264 4.240 -14.904 1.00 0.00 O ATOM 423 CB CYS B 7 1.404 7.117 -14.375 1.00 0.00 C ATOM 424 SG CYS B 7 2.692 8.265 -13.806 1.00 0.00 S ATOM 0 H CYS B 7 2.533 4.664 -13.900 1.00 0.00 H new ATOM 0 HA CYS B 7 0.591 6.401 -12.493 1.00 0.00 H new ATOM 0 HB2 CYS B 7 1.742 6.665 -15.307 1.00 0.00 H new ATOM 0 HB3 CYS B 7 0.512 7.698 -14.608 1.00 0.00 H new ATOM 429 N GLY B 8 -1.342 5.353 -13.782 1.00 0.00 N ATOM 430 CA GLY B 8 -2.509 4.827 -14.508 1.00 0.00 C ATOM 431 C GLY B 8 -2.482 3.315 -14.711 1.00 0.00 C ATOM 432 O GLY B 8 -2.492 2.545 -13.752 1.00 0.00 O ATOM 0 H GLY B 8 -1.603 5.940 -12.990 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.414 5.094 -13.963 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.568 5.313 -15.482 1.00 0.00 H new ATOM 436 N SER B 9 -2.433 2.884 -15.973 1.00 0.00 N ATOM 437 CA SER B 9 -2.430 1.463 -16.352 1.00 0.00 C ATOM 438 C SER B 9 -1.226 0.705 -15.764 1.00 0.00 C ATOM 439 O SER B 9 -1.371 -0.417 -15.283 1.00 0.00 O ATOM 440 CB SER B 9 -2.445 1.356 -17.886 1.00 0.00 C ATOM 441 OG SER B 9 -2.640 0.021 -18.335 1.00 0.00 O ATOM 0 H SER B 9 -2.394 3.516 -16.772 1.00 0.00 H new ATOM 0 HA SER B 9 -3.323 0.995 -15.937 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.238 1.990 -18.284 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.504 1.736 -18.283 1.00 0.00 H new ATOM 0 HG SER B 9 -2.644 0.003 -19.315 1.00 0.00 H new ATOM 447 N HIS B 10 -0.048 1.336 -15.697 1.00 0.00 N ATOM 448 CA HIS B 10 1.152 0.736 -15.103 1.00 0.00 C ATOM 449 C HIS B 10 0.998 0.561 -13.580 1.00 0.00 C ATOM 450 O HIS B 10 1.360 -0.484 -13.032 1.00 0.00 O ATOM 451 CB HIS B 10 2.369 1.610 -15.444 1.00 0.00 C ATOM 452 CG HIS B 10 2.577 1.839 -16.922 1.00 0.00 C ATOM 453 ND1 HIS B 10 3.086 0.937 -17.831 1.00 0.00 N ATOM 454 CD2 HIS B 10 2.284 2.983 -17.613 1.00 0.00 C ATOM 455 CE1 HIS B 10 3.101 1.528 -19.041 1.00 0.00 C ATOM 456 NE2 HIS B 10 2.616 2.780 -18.960 1.00 0.00 N ATOM 0 H HIS B 10 0.100 2.280 -16.054 1.00 0.00 H new ATOM 0 HA HIS B 10 1.297 -0.261 -15.520 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.257 2.576 -14.951 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.263 1.143 -15.031 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.868 3.887 -17.193 1.00 0.00 H new ATOM 0 HE1 HIS B 10 3.453 1.062 -19.949 1.00 0.00 H new ATOM 0 HE2 HIS B 10 2.511 3.447 -19.724 1.00 0.00 H new ATOM 464 N LEU B 11 0.401 1.551 -12.901 1.00 0.00 N ATOM 465 CA LEU B 11 0.071 1.477 -11.475 1.00 0.00 C ATOM 466 C LEU B 11 -0.971 0.382 -11.209 1.00 0.00 C ATOM 467 O LEU B 11 -0.774 -0.429 -10.308 1.00 0.00 O ATOM 468 CB LEU B 11 -0.373 2.876 -11.004 1.00 0.00 C ATOM 469 CG LEU B 11 -0.752 2.975 -9.513 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.387 2.547 -8.578 1.00 0.00 C ATOM 471 CD2 LEU B 11 -1.165 4.412 -9.179 1.00 0.00 C ATOM 0 H LEU B 11 0.132 2.435 -13.334 1.00 0.00 H new ATOM 0 HA LEU B 11 0.946 1.189 -10.892 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.432 3.583 -11.206 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.229 3.189 -11.602 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.582 2.288 -9.351 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.061 2.638 -7.542 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.657 1.511 -8.784 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.253 3.187 -8.743 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.432 4.478 -8.124 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.334 5.087 -9.386 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.023 4.695 -9.789 1.00 0.00 H new ATOM 483 N VAL B 12 -2.033 0.322 -12.014 1.00 0.00 N ATOM 484 CA VAL B 12 -3.081 -0.713 -11.937 1.00 0.00 C ATOM 485 C VAL B 12 -2.516 -2.123 -12.174 1.00 0.00 C ATOM 486 O VAL B 12 -2.911 -3.059 -11.478 1.00 0.00 O ATOM 487 CB VAL B 12 -4.231 -0.385 -12.919 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.197 -1.549 -13.194 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.056 0.789 -12.365 1.00 0.00 C ATOM 0 H VAL B 12 -2.198 1.003 -12.755 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.484 -0.709 -10.924 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.743 -0.147 -13.864 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.968 -1.224 -13.893 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.646 -2.385 -13.625 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.663 -1.864 -12.260 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.867 1.022 -13.055 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.472 0.516 -11.395 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.414 1.663 -12.251 1.00 0.00 H new ATOM 499 N GLU B 13 -1.571 -2.279 -13.104 1.00 0.00 N ATOM 500 CA GLU B 13 -0.873 -3.549 -13.344 1.00 0.00 C ATOM 501 C GLU B 13 -0.025 -3.954 -12.125 1.00 0.00 C ATOM 502 O GLU B 13 -0.129 -5.085 -11.650 1.00 0.00 O ATOM 503 CB GLU B 13 -0.002 -3.425 -14.608 1.00 0.00 C ATOM 504 CG GLU B 13 0.595 -4.755 -15.092 1.00 0.00 C ATOM 505 CD GLU B 13 -0.469 -5.674 -15.711 1.00 0.00 C ATOM 506 OE1 GLU B 13 -0.849 -5.452 -16.886 1.00 0.00 O ATOM 507 OE2 GLU B 13 -0.912 -6.639 -15.049 1.00 0.00 O ATOM 0 H GLU B 13 -1.265 -1.524 -13.717 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.612 -4.335 -13.499 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.603 -2.996 -15.410 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.810 -2.726 -14.409 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.374 -4.556 -15.828 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.071 -5.265 -14.254 1.00 0.00 H new ATOM 514 N ALA B 14 0.773 -3.033 -11.575 1.00 0.00 N ATOM 515 CA ALA B 14 1.597 -3.291 -10.391 1.00 0.00 C ATOM 516 C ALA B 14 0.744 -3.640 -9.155 1.00 0.00 C ATOM 517 O ALA B 14 1.043 -4.605 -8.447 1.00 0.00 O ATOM 518 CB ALA B 14 2.490 -2.072 -10.144 1.00 0.00 C ATOM 0 H ALA B 14 0.865 -2.085 -11.940 1.00 0.00 H new ATOM 0 HA ALA B 14 2.221 -4.166 -10.573 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.111 -2.248 -9.265 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.128 -1.907 -11.012 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.868 -1.193 -9.979 1.00 0.00 H new ATOM 524 N LEU B 15 -0.352 -2.910 -8.928 1.00 0.00 N ATOM 525 CA LEU B 15 -1.340 -3.212 -7.893 1.00 0.00 C ATOM 526 C LEU B 15 -1.899 -4.628 -8.054 1.00 0.00 C ATOM 527 O LEU B 15 -1.874 -5.395 -7.096 1.00 0.00 O ATOM 528 CB LEU B 15 -2.459 -2.160 -7.951 1.00 0.00 C ATOM 529 CG LEU B 15 -2.085 -0.830 -7.273 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.983 0.288 -7.809 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.250 -0.933 -5.747 1.00 0.00 C ATOM 0 H LEU B 15 -0.580 -2.077 -9.470 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.860 -3.173 -6.915 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.714 -1.969 -8.993 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.352 -2.564 -7.474 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.042 -0.606 -7.497 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.718 1.230 -7.328 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.846 0.379 -8.887 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.025 0.052 -7.594 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.981 0.018 -5.287 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.287 -1.171 -5.508 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.600 -1.719 -5.363 1.00 0.00 H new ATOM 543 N TYR B 16 -2.326 -5.028 -9.256 1.00 0.00 N ATOM 544 CA TYR B 16 -2.810 -6.395 -9.494 1.00 0.00 C ATOM 545 C TYR B 16 -1.714 -7.464 -9.316 1.00 0.00 C ATOM 546 O TYR B 16 -2.005 -8.573 -8.873 1.00 0.00 O ATOM 547 CB TYR B 16 -3.454 -6.495 -10.885 1.00 0.00 C ATOM 548 CG TYR B 16 -4.119 -7.842 -11.118 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.295 -8.174 -10.414 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.524 -8.790 -11.973 1.00 0.00 C ATOM 551 CE1 TYR B 16 -5.869 -9.449 -10.557 1.00 0.00 C ATOM 552 CE2 TYR B 16 -4.095 -10.068 -12.123 1.00 0.00 C ATOM 553 CZ TYR B 16 -5.267 -10.404 -11.406 1.00 0.00 C ATOM 554 OH TYR B 16 -5.825 -11.641 -11.534 1.00 0.00 O ATOM 0 H TYR B 16 -2.347 -4.427 -10.080 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.562 -6.603 -8.733 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.194 -5.703 -10.998 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.693 -6.331 -11.648 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -5.756 -7.446 -9.763 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.626 -8.535 -12.516 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.771 -9.699 -10.018 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.639 -10.790 -12.784 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.291 -12.178 -12.155 1.00 0.00 H new ATOM 564 N LEU B 17 -0.446 -7.142 -9.593 1.00 0.00 N ATOM 565 CA LEU B 17 0.689 -8.046 -9.354 1.00 0.00 C ATOM 566 C LEU B 17 1.028 -8.202 -7.864 1.00 0.00 C ATOM 567 O LEU B 17 1.370 -9.306 -7.435 1.00 0.00 O ATOM 568 CB LEU B 17 1.911 -7.578 -10.174 1.00 0.00 C ATOM 569 CG LEU B 17 1.790 -7.817 -11.693 1.00 0.00 C ATOM 570 CD1 LEU B 17 2.893 -7.041 -12.424 1.00 0.00 C ATOM 571 CD2 LEU B 17 1.895 -9.308 -12.049 1.00 0.00 C ATOM 0 H LEU B 17 -0.175 -6.243 -9.991 1.00 0.00 H new ATOM 0 HA LEU B 17 0.396 -9.040 -9.691 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.065 -6.514 -9.997 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.798 -8.094 -9.807 1.00 0.00 H new ATOM 0 HG LEU B 17 0.807 -7.466 -12.007 1.00 0.00 H new ATOM 0 HD11 LEU B 17 2.807 -7.210 -13.497 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.788 -5.976 -12.215 1.00 0.00 H new ATOM 0 HD13 LEU B 17 3.869 -7.384 -12.080 1.00 0.00 H new ATOM 0 HD21 LEU B 17 1.805 -9.432 -13.128 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.860 -9.694 -11.719 1.00 0.00 H new ATOM 0 HD23 LEU B 17 1.095 -9.858 -11.553 1.00 0.00 H new ATOM 583 N VAL B 18 0.897 -7.137 -7.076 1.00 0.00 N ATOM 584 CA VAL B 18 1.113 -7.163 -5.613 1.00 0.00 C ATOM 585 C VAL B 18 -0.081 -7.792 -4.872 1.00 0.00 C ATOM 586 O VAL B 18 0.115 -8.536 -3.910 1.00 0.00 O ATOM 587 CB VAL B 18 1.412 -5.745 -5.069 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.499 -5.682 -3.537 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.759 -5.231 -5.614 1.00 0.00 C ATOM 0 H VAL B 18 0.635 -6.217 -7.430 1.00 0.00 H new ATOM 0 HA VAL B 18 1.984 -7.791 -5.426 1.00 0.00 H new ATOM 0 HB VAL B 18 0.575 -5.130 -5.401 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.711 -4.659 -3.226 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.551 -6.004 -3.105 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.297 -6.339 -3.191 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.953 -4.233 -5.221 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.558 -5.905 -5.304 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.720 -5.191 -6.703 1.00 0.00 H new ATOM 599 N CYS B 19 -1.313 -7.507 -5.313 1.00 0.00 N ATOM 600 CA CYS B 19 -2.558 -7.801 -4.577 1.00 0.00 C ATOM 601 C CYS B 19 -3.440 -8.893 -5.203 1.00 0.00 C ATOM 602 O CYS B 19 -4.476 -9.240 -4.635 1.00 0.00 O ATOM 603 CB CYS B 19 -3.384 -6.512 -4.452 1.00 0.00 C ATOM 604 SG CYS B 19 -2.589 -5.103 -3.635 1.00 0.00 S ATOM 0 H CYS B 19 -1.480 -7.055 -6.212 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.243 -8.187 -3.607 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.680 -6.200 -5.454 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.299 -6.747 -3.908 1.00 0.00 H new ATOM 609 N GLY B 20 -3.091 -9.429 -6.375 1.00 0.00 N ATOM 610 CA GLY B 20 -3.896 -10.435 -7.083 1.00 0.00 C ATOM 611 C GLY B 20 -3.811 -11.818 -6.422 1.00 0.00 C ATOM 612 O GLY B 20 -2.765 -12.191 -5.899 1.00 0.00 O ATOM 0 H GLY B 20 -2.234 -9.176 -6.866 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -4.936 -10.111 -7.111 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -3.557 -10.507 -8.116 1.00 0.00 H new ATOM 616 N GLU B 21 -4.874 -12.629 -6.424 1.00 0.00 N ATOM 617 CA GLU B 21 -6.204 -12.382 -7.010 1.00 0.00 C ATOM 618 C GLU B 21 -7.170 -11.632 -6.061 1.00 0.00 C ATOM 619 O GLU B 21 -8.316 -11.363 -6.432 1.00 0.00 O ATOM 620 CB GLU B 21 -6.827 -13.730 -7.425 1.00 0.00 C ATOM 621 CG GLU B 21 -6.025 -14.452 -8.519 1.00 0.00 C ATOM 622 CD GLU B 21 -6.723 -15.756 -8.928 1.00 0.00 C ATOM 623 OE1 GLU B 21 -6.475 -16.805 -8.286 1.00 0.00 O ATOM 624 OE2 GLU B 21 -7.525 -15.744 -9.892 1.00 0.00 O ATOM 0 H GLU B 21 -4.828 -13.547 -5.983 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.057 -11.733 -7.873 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -6.899 -14.375 -6.550 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -7.843 -13.560 -7.780 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -5.918 -13.802 -9.388 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -5.020 -14.669 -8.157 1.00 0.00 H new ATOM 631 N ARG B 22 -6.737 -11.287 -4.838 1.00 0.00 N ATOM 632 CA ARG B 22 -7.575 -10.692 -3.779 1.00 0.00 C ATOM 633 C ARG B 22 -8.144 -9.308 -4.153 1.00 0.00 C ATOM 634 O ARG B 22 -9.271 -8.985 -3.769 1.00 0.00 O ATOM 635 CB ARG B 22 -6.765 -10.578 -2.476 1.00 0.00 C ATOM 636 CG ARG B 22 -6.379 -11.942 -1.865 1.00 0.00 C ATOM 637 CD ARG B 22 -5.259 -11.844 -0.815 1.00 0.00 C ATOM 638 NE ARG B 22 -5.591 -10.923 0.286 1.00 0.00 N ATOM 639 CZ ARG B 22 -5.077 -10.903 1.507 1.00 0.00 C ATOM 640 NH1 ARG B 22 -4.174 -11.773 1.911 1.00 0.00 N ATOM 641 NH2 ARG B 22 -5.486 -9.977 2.343 1.00 0.00 N ATOM 0 H ARG B 22 -5.768 -11.417 -4.548 1.00 0.00 H new ATOM 0 HA ARG B 22 -8.427 -11.359 -3.646 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -5.857 -10.007 -2.672 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -7.345 -10.014 -1.746 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -7.261 -12.389 -1.405 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -6.061 -12.613 -2.663 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -5.061 -12.835 -0.407 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -4.341 -11.510 -1.299 1.00 0.00 H new ATOM 0 HE ARG B 22 -6.300 -10.218 0.085 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -3.844 -12.498 1.274 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -3.805 -11.721 2.860 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -6.184 -9.295 2.047 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -5.106 -9.940 3.289 1.00 0.00 H new ATOM 655 N GLY B 23 -7.383 -8.498 -4.901 1.00 0.00 N ATOM 656 CA GLY B 23 -7.777 -7.158 -5.367 1.00 0.00 C ATOM 657 C GLY B 23 -7.317 -6.032 -4.440 1.00 0.00 C ATOM 658 O GLY B 23 -6.650 -6.272 -3.434 1.00 0.00 O ATOM 0 H GLY B 23 -6.448 -8.763 -5.209 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.363 -6.991 -6.362 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -8.862 -7.119 -5.462 1.00 0.00 H new ATOM 662 N PHE B 24 -7.652 -4.788 -4.800 1.00 0.00 N ATOM 663 CA PHE B 24 -7.120 -3.568 -4.174 1.00 0.00 C ATOM 664 C PHE B 24 -8.087 -2.367 -4.218 1.00 0.00 C ATOM 665 O PHE B 24 -9.031 -2.332 -5.009 1.00 0.00 O ATOM 666 CB PHE B 24 -5.771 -3.229 -4.835 1.00 0.00 C ATOM 667 CG PHE B 24 -5.817 -3.127 -6.350 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.102 -1.898 -6.973 1.00 0.00 C ATOM 669 CD2 PHE B 24 -5.592 -4.271 -7.141 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.152 -1.810 -8.376 1.00 0.00 C ATOM 671 CE2 PHE B 24 -5.661 -4.186 -8.542 1.00 0.00 C ATOM 672 CZ PHE B 24 -5.936 -2.955 -9.158 1.00 0.00 C ATOM 0 H PHE B 24 -8.315 -4.595 -5.551 1.00 0.00 H new ATOM 0 HA PHE B 24 -6.985 -3.772 -3.112 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.411 -2.283 -4.431 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.043 -3.992 -4.557 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.283 -1.019 -6.372 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.366 -5.216 -6.669 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.356 -0.862 -8.851 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.502 -5.068 -9.145 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.981 -2.889 -10.235 1.00 0.00 H new ATOM 682 N PHE B 25 -7.823 -1.377 -3.355 1.00 0.00 N ATOM 683 CA PHE B 25 -8.664 -0.204 -3.081 1.00 0.00 C ATOM 684 C PHE B 25 -7.957 1.137 -3.393 1.00 0.00 C ATOM 685 O PHE B 25 -8.193 2.144 -2.720 1.00 0.00 O ATOM 686 CB PHE B 25 -9.120 -0.270 -1.611 1.00 0.00 C ATOM 687 CG PHE B 25 -9.912 -1.503 -1.220 1.00 0.00 C ATOM 688 CD1 PHE B 25 -11.126 -1.796 -1.873 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.468 -2.329 -0.169 1.00 0.00 C ATOM 690 CE1 PHE B 25 -11.898 -2.900 -1.465 1.00 0.00 C ATOM 691 CE2 PHE B 25 -10.243 -3.431 0.235 1.00 0.00 C ATOM 692 CZ PHE B 25 -11.462 -3.712 -0.407 1.00 0.00 C ATOM 0 H PHE B 25 -6.969 -1.373 -2.798 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.526 -0.234 -3.747 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.238 -0.211 -0.974 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.726 0.611 -1.399 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.464 -1.173 -2.687 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.532 -2.116 0.327 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.828 -3.123 -1.967 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.901 -4.063 1.041 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.062 -4.551 -0.086 1.00 0.00 H new