USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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= -0.257 X(o=-6.1,f=-5.7) USER MOD Set 1.2: A 12 SER OG : rot 180:sc= -3.16! USER MOD Set 1.3: A 15 GLN : amide:sc= -2.65! C(o=-6.1!,f=-10!) USER MOD Single : A 8 THR OG1 : rot 155:sc= 1.02 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 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0138 X(o=-0.014,f=-0.12) USER MOD Single : B 4 GLN : amide:sc= -0.548 K(o=-0.55,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -2.09! K(o=-2.1!,f=-0.69) USER MOD Single : B 9 SER OG : rot 180:sc= -0.204 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.993 5.114 -0.703 1.00 0.00 N ATOM 11 CA ILE A 2 -3.525 5.285 -0.973 1.00 0.00 C ATOM 12 C ILE A 2 -3.336 6.114 -2.242 1.00 0.00 C ATOM 13 O ILE A 2 -2.301 6.718 -2.451 1.00 0.00 O ATOM 14 CB ILE A 2 -2.828 3.931 -1.162 1.00 0.00 C ATOM 15 CG1 ILE A 2 -1.318 4.162 -1.236 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.298 3.275 -2.465 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.598 2.853 -0.928 1.00 0.00 C ATOM 0 HA ILE A 2 -3.082 5.788 -0.114 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.073 3.277 -0.325 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.040 4.520 -2.227 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.020 4.932 -0.524 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.798 2.315 -2.590 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.376 3.120 -2.426 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.055 3.923 -3.307 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.479 3.010 -0.979 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.869 2.515 0.072 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.890 2.097 -1.657 1.00 0.00 H new ATOM 29 N VAL A 3 -4.329 6.162 -3.090 1.00 0.00 N ATOM 30 CA VAL A 3 -4.201 6.967 -4.341 1.00 0.00 C ATOM 31 C VAL A 3 -3.872 8.409 -3.974 1.00 0.00 C ATOM 32 O VAL A 3 -3.471 9.196 -4.804 1.00 0.00 O ATOM 33 CB VAL A 3 -5.515 6.945 -5.121 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.231 7.212 -6.600 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.182 5.581 -4.970 1.00 0.00 C ATOM 0 H VAL A 3 -5.220 5.681 -2.972 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.409 6.541 -4.957 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.180 7.715 -4.730 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.167 7.197 -7.159 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.759 8.188 -6.709 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.565 6.441 -6.987 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.118 5.570 -5.528 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.520 4.807 -5.358 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.385 5.390 -3.916 1.00 0.00 H new ATOM 45 N GLU A 4 -4.047 8.763 -2.736 1.00 0.00 N ATOM 46 CA GLU A 4 -3.744 10.153 -2.311 1.00 0.00 C ATOM 47 C GLU A 4 -2.448 10.158 -1.496 1.00 0.00 C ATOM 48 O GLU A 4 -1.890 11.198 -1.203 1.00 0.00 O ATOM 49 CB GLU A 4 -4.898 10.685 -1.457 1.00 0.00 C ATOM 50 CG GLU A 4 -4.598 12.123 -1.026 1.00 0.00 C ATOM 51 CD GLU A 4 -4.622 13.037 -2.253 1.00 0.00 C ATOM 52 OE1 GLU A 4 -5.641 13.069 -2.923 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.621 13.688 -2.501 1.00 0.00 O ATOM 0 H GLU A 4 -4.388 8.148 -1.997 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.623 10.791 -3.187 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.829 10.651 -2.024 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.036 10.053 -0.580 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.335 12.457 -0.296 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.623 12.173 -0.541 1.00 0.00 H new ATOM 60 N GLN A 5 -1.971 9.002 -1.116 1.00 0.00 N ATOM 61 CA GLN A 5 -0.719 8.942 -0.305 1.00 0.00 C ATOM 62 C GLN A 5 0.496 8.707 -1.211 1.00 0.00 C ATOM 63 O GLN A 5 1.266 9.609 -1.466 1.00 0.00 O ATOM 64 CB GLN A 5 -0.827 7.805 0.712 1.00 0.00 C ATOM 65 CG GLN A 5 0.291 7.943 1.748 1.00 0.00 C ATOM 66 CD GLN A 5 -0.050 7.109 2.983 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.557 6.010 2.869 1.00 0.00 O ATOM 68 NE2 GLN A 5 0.208 7.588 4.168 1.00 0.00 N ATOM 0 H GLN A 5 -2.393 8.099 -1.331 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.589 9.891 0.215 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.799 7.833 1.204 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.753 6.842 0.207 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.238 7.611 1.323 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.416 8.989 2.026 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.633 8.510 4.264 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.016 7.041 4.999 1.00 0.00 H new ATOM 77 N CYS A 6 0.690 7.503 -1.685 1.00 0.00 N ATOM 78 CA CYS A 6 1.875 7.233 -2.552 1.00 0.00 C ATOM 79 C CYS A 6 1.742 7.953 -3.889 1.00 0.00 C ATOM 80 O CYS A 6 2.712 8.146 -4.597 1.00 0.00 O ATOM 81 CB CYS A 6 1.996 5.749 -2.851 1.00 0.00 C ATOM 82 SG CYS A 6 3.736 5.365 -3.135 1.00 0.00 S ATOM 0 H CYS A 6 0.084 6.701 -1.511 1.00 0.00 H new ATOM 0 HA CYS A 6 2.753 7.588 -2.012 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.609 5.162 -2.018 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.402 5.489 -3.727 1.00 0.00 H new ATOM 87 N CYS A 7 0.560 8.336 -4.262 1.00 0.00 N ATOM 88 CA CYS A 7 0.411 9.031 -5.564 1.00 0.00 C ATOM 89 C CYS A 7 0.856 10.480 -5.375 1.00 0.00 C ATOM 90 O CYS A 7 1.534 11.054 -6.202 1.00 0.00 O ATOM 91 CB CYS A 7 -1.052 8.999 -6.001 1.00 0.00 C ATOM 92 SG CYS A 7 -1.170 9.392 -7.763 1.00 0.00 S ATOM 0 H CYS A 7 -0.300 8.201 -3.731 1.00 0.00 H new ATOM 0 HA CYS A 7 1.015 8.541 -6.327 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.478 8.014 -5.809 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.631 9.716 -5.419 1.00 0.00 H new ATOM 97 N THR A 8 0.482 11.061 -4.268 1.00 0.00 N ATOM 98 CA THR A 8 0.875 12.465 -3.974 1.00 0.00 C ATOM 99 C THR A 8 2.194 12.443 -3.190 1.00 0.00 C ATOM 100 O THR A 8 2.899 13.429 -3.105 1.00 0.00 O ATOM 101 CB THR A 8 -0.235 13.126 -3.142 1.00 0.00 C ATOM 102 OG1 THR A 8 -1.247 13.609 -4.015 1.00 0.00 O ATOM 103 CG2 THR A 8 0.331 14.294 -2.328 1.00 0.00 C ATOM 0 H THR A 8 -0.086 10.616 -3.547 1.00 0.00 H new ATOM 0 HA THR A 8 1.012 13.033 -4.894 1.00 0.00 H new ATOM 0 HB THR A 8 -0.652 12.388 -2.456 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.100 13.654 -3.534 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.468 14.752 -1.744 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.107 13.927 -1.656 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.757 15.036 -3.004 1.00 0.00 H new ATOM 111 N SER A 9 2.527 11.311 -2.629 1.00 0.00 N ATOM 112 CA SER A 9 3.796 11.185 -1.855 1.00 0.00 C ATOM 113 C SER A 9 4.342 9.768 -2.049 1.00 0.00 C ATOM 114 O SER A 9 4.034 9.110 -3.017 1.00 0.00 O ATOM 115 CB SER A 9 3.519 11.426 -0.371 1.00 0.00 C ATOM 116 OG SER A 9 4.338 12.492 0.095 1.00 0.00 O ATOM 0 H SER A 9 1.968 10.459 -2.675 1.00 0.00 H new ATOM 0 HA SER A 9 4.522 11.920 -2.204 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.467 11.668 -0.221 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.722 10.520 0.200 1.00 0.00 H new ATOM 0 HG SER A 9 4.161 12.649 1.046 1.00 0.00 H new ATOM 122 N ILE A 10 5.143 9.287 -1.143 1.00 0.00 N ATOM 123 CA ILE A 10 5.687 7.905 -1.301 1.00 0.00 C ATOM 124 C ILE A 10 4.906 6.939 -0.393 1.00 0.00 C ATOM 125 O ILE A 10 4.243 7.353 0.538 1.00 0.00 O ATOM 126 CB ILE A 10 7.179 7.904 -0.939 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.993 8.248 -2.186 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.611 6.527 -0.442 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.976 9.362 -1.862 1.00 0.00 C ATOM 0 H ILE A 10 5.445 9.783 -0.305 1.00 0.00 H new ATOM 0 HA ILE A 10 5.576 7.576 -2.334 1.00 0.00 H new ATOM 0 HB ILE A 10 7.348 8.638 -0.151 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.530 7.367 -2.537 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.328 8.559 -2.992 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.671 6.547 -0.191 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.033 6.262 0.443 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.437 5.787 -1.223 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.556 9.606 -2.752 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.429 10.245 -1.532 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.649 9.034 -1.069 1.00 0.00 H new ATOM 141 N CYS A 11 4.986 5.654 -0.646 1.00 0.00 N ATOM 142 CA CYS A 11 4.254 4.681 0.224 1.00 0.00 C ATOM 143 C CYS A 11 5.273 3.877 1.025 1.00 0.00 C ATOM 144 O CYS A 11 6.081 3.155 0.473 1.00 0.00 O ATOM 145 CB CYS A 11 3.390 3.714 -0.607 1.00 0.00 C ATOM 146 SG CYS A 11 4.038 3.555 -2.288 1.00 0.00 S ATOM 0 H CYS A 11 5.521 5.241 -1.410 1.00 0.00 H new ATOM 0 HA CYS A 11 3.592 5.241 0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.368 2.736 -0.127 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.362 4.076 -0.641 1.00 0.00 H new ATOM 151 N SER A 12 5.244 3.994 2.321 1.00 0.00 N ATOM 152 CA SER A 12 6.214 3.236 3.154 1.00 0.00 C ATOM 153 C SER A 12 5.881 1.746 3.095 1.00 0.00 C ATOM 154 O SER A 12 4.732 1.355 3.056 1.00 0.00 O ATOM 155 CB SER A 12 6.135 3.720 4.602 1.00 0.00 C ATOM 156 OG SER A 12 4.880 4.351 4.818 1.00 0.00 O ATOM 0 H SER A 12 4.591 4.582 2.839 1.00 0.00 H new ATOM 0 HA SER A 12 7.222 3.399 2.773 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.255 2.880 5.286 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.946 4.418 4.809 1.00 0.00 H new ATOM 0 HG SER A 12 4.825 4.661 5.746 1.00 0.00 H new ATOM 162 N LEU A 13 6.882 0.914 3.089 1.00 0.00 N ATOM 163 CA LEU A 13 6.640 -0.553 3.035 1.00 0.00 C ATOM 164 C LEU A 13 5.546 -0.933 4.031 1.00 0.00 C ATOM 165 O LEU A 13 4.889 -1.941 3.881 1.00 0.00 O ATOM 166 CB LEU A 13 7.934 -1.283 3.405 1.00 0.00 C ATOM 167 CG LEU A 13 8.541 -1.955 2.169 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.818 -3.274 1.903 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.400 -1.039 0.949 1.00 0.00 C ATOM 0 H LEU A 13 7.864 1.189 3.119 1.00 0.00 H new ATOM 0 HA LEU A 13 6.325 -0.834 2.030 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.648 -0.578 3.831 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.730 -2.032 4.171 1.00 0.00 H new ATOM 0 HG LEU A 13 9.599 -2.145 2.349 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.248 -3.754 1.024 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.929 -3.930 2.766 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.760 -3.080 1.729 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.835 -1.526 0.076 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.345 -0.838 0.765 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.920 -0.100 1.137 1.00 0.00 H new ATOM 181 N TYR A 14 5.358 -0.148 5.056 1.00 0.00 N ATOM 182 CA TYR A 14 4.320 -0.492 6.072 1.00 0.00 C ATOM 183 C TYR A 14 2.941 -0.002 5.644 1.00 0.00 C ATOM 184 O TYR A 14 1.936 -0.584 6.000 1.00 0.00 O ATOM 185 CB TYR A 14 4.688 0.135 7.417 1.00 0.00 C ATOM 186 CG TYR A 14 3.609 -0.177 8.428 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.507 -1.466 8.967 1.00 0.00 C ATOM 188 CD2 TYR A 14 2.709 0.822 8.826 1.00 0.00 C ATOM 189 CE1 TYR A 14 2.506 -1.757 9.904 1.00 0.00 C ATOM 190 CE2 TYR A 14 1.708 0.530 9.763 1.00 0.00 C ATOM 191 CZ TYR A 14 1.606 -0.758 10.301 1.00 0.00 C ATOM 192 OH TYR A 14 0.621 -1.046 11.224 1.00 0.00 O ATOM 0 H TYR A 14 5.875 0.713 5.235 1.00 0.00 H new ATOM 0 HA TYR A 14 4.284 -1.578 6.164 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.647 -0.252 7.761 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.800 1.214 7.309 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.200 -2.236 8.660 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.787 1.816 8.411 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.428 -2.751 10.320 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.015 1.299 10.070 1.00 0.00 H new ATOM 0 HH TYR A 14 0.083 -0.244 11.390 1.00 0.00 H new ATOM 202 N GLN A 15 2.866 1.055 4.897 1.00 0.00 N ATOM 203 CA GLN A 15 1.525 1.548 4.483 1.00 0.00 C ATOM 204 C GLN A 15 0.930 0.602 3.429 1.00 0.00 C ATOM 205 O GLN A 15 -0.251 0.311 3.455 1.00 0.00 O ATOM 206 CB GLN A 15 1.629 2.978 3.935 1.00 0.00 C ATOM 207 CG GLN A 15 2.023 3.930 5.065 1.00 0.00 C ATOM 208 CD GLN A 15 2.486 5.261 4.471 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.722 5.359 3.283 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.627 6.298 5.250 1.00 0.00 N ATOM 0 H GLN A 15 3.661 1.596 4.557 1.00 0.00 H new ATOM 0 HA GLN A 15 0.865 1.566 5.350 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.369 3.020 3.136 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.676 3.284 3.503 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.175 4.092 5.731 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.820 3.490 5.665 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.429 6.217 6.247 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.935 7.189 4.862 1.00 0.00 H new ATOM 219 N LEU A 16 1.722 0.082 2.519 1.00 0.00 N ATOM 220 CA LEU A 16 1.150 -0.846 1.521 1.00 0.00 C ATOM 221 C LEU A 16 1.145 -2.245 2.115 1.00 0.00 C ATOM 222 O LEU A 16 0.519 -3.151 1.601 1.00 0.00 O ATOM 223 CB LEU A 16 1.987 -0.804 0.242 1.00 0.00 C ATOM 224 CG LEU A 16 1.085 -0.795 -0.992 1.00 0.00 C ATOM 225 CD1 LEU A 16 -0.160 0.059 -0.764 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.854 -0.223 -2.175 1.00 0.00 C ATOM 0 H LEU A 16 2.722 0.263 2.433 1.00 0.00 H new ATOM 0 HA LEU A 16 0.130 -0.556 1.269 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.619 0.084 0.244 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.651 -1.668 0.207 1.00 0.00 H new ATOM 0 HG LEU A 16 0.776 -1.821 -1.190 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.780 0.044 -1.660 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.727 -0.342 0.076 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.137 1.085 -0.545 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.213 -0.216 -3.056 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.169 0.795 -1.946 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.732 -0.839 -2.370 1.00 0.00 H new ATOM 238 N GLU A 17 1.803 -2.417 3.230 1.00 0.00 N ATOM 239 CA GLU A 17 1.796 -3.740 3.891 1.00 0.00 C ATOM 240 C GLU A 17 0.396 -3.976 4.461 1.00 0.00 C ATOM 241 O GLU A 17 0.116 -5.014 5.027 1.00 0.00 O ATOM 242 CB GLU A 17 2.819 -3.747 5.029 1.00 0.00 C ATOM 243 CG GLU A 17 3.709 -4.987 4.917 1.00 0.00 C ATOM 244 CD GLU A 17 2.834 -6.239 4.833 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.979 -6.399 5.689 1.00 0.00 O ATOM 246 OE2 GLU A 17 3.033 -7.015 3.914 1.00 0.00 O ATOM 0 H GLU A 17 2.343 -1.695 3.706 1.00 0.00 H new ATOM 0 HA GLU A 17 2.054 -4.523 3.178 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.429 -2.845 4.987 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.307 -3.741 5.991 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.343 -4.914 4.033 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.372 -5.051 5.780 1.00 0.00 H new ATOM 253 N ASN A 18 -0.490 -3.013 4.325 1.00 0.00 N ATOM 254 CA ASN A 18 -1.864 -3.199 4.875 1.00 0.00 C ATOM 255 C ASN A 18 -2.906 -3.109 3.754 1.00 0.00 C ATOM 256 O ASN A 18 -4.051 -2.777 3.990 1.00 0.00 O ATOM 257 CB ASN A 18 -2.146 -2.112 5.914 1.00 0.00 C ATOM 258 CG ASN A 18 -2.811 -2.742 7.138 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.020 -2.727 7.261 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.069 -3.302 8.054 1.00 0.00 N ATOM 0 H ASN A 18 -0.320 -2.120 3.863 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.927 -4.184 5.338 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.217 -1.620 6.203 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.794 -1.345 5.488 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.504 -3.727 8.873 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.054 -3.315 7.951 1.00 0.00 H new ATOM 267 N TYR A 19 -2.531 -3.408 2.539 1.00 0.00 N ATOM 268 CA TYR A 19 -3.522 -3.340 1.426 1.00 0.00 C ATOM 269 C TYR A 19 -3.669 -4.720 0.782 1.00 0.00 C ATOM 270 O TYR A 19 -3.872 -4.840 -0.410 1.00 0.00 O ATOM 271 CB TYR A 19 -3.056 -2.333 0.374 1.00 0.00 C ATOM 272 CG TYR A 19 -3.311 -0.933 0.878 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.561 -0.424 1.947 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.299 -0.143 0.276 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.800 0.876 2.414 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.538 1.155 0.744 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.789 1.665 1.812 1.00 0.00 C ATOM 278 OH TYR A 19 -4.026 2.945 2.272 1.00 0.00 O ATOM 0 H TYR A 19 -1.590 -3.694 2.270 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.485 -3.021 1.826 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.995 -2.470 0.167 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.587 -2.497 -0.564 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.799 -1.033 2.411 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.876 -0.535 -0.549 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.222 1.269 3.237 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.301 1.763 0.281 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.743 3.355 1.744 1.00 0.00 H new ATOM 288 N CYS A 20 -3.569 -5.764 1.559 1.00 0.00 N ATOM 289 CA CYS A 20 -3.705 -7.131 0.987 1.00 0.00 C ATOM 290 C CYS A 20 -4.992 -7.778 1.504 1.00 0.00 C ATOM 291 O CYS A 20 -5.441 -7.500 2.597 1.00 0.00 O ATOM 292 CB CYS A 20 -2.504 -7.978 1.404 1.00 0.00 C ATOM 293 SG CYS A 20 -0.981 -7.200 0.813 1.00 0.00 S ATOM 0 H CYS A 20 -3.399 -5.728 2.564 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.745 -7.067 -0.100 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.476 -8.079 2.489 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.594 -8.983 0.993 1.00 0.00 H new ATOM 298 N ASN A 21 -5.591 -8.642 0.727 1.00 0.00 N ATOM 299 CA ASN A 21 -6.846 -9.300 1.186 1.00 0.00 C ATOM 300 C ASN A 21 -6.514 -10.363 2.236 1.00 0.00 C ATOM 301 O ASN A 21 -5.465 -10.976 2.117 1.00 0.00 O ATOM 302 CB ASN A 21 -7.543 -9.959 -0.006 1.00 0.00 C ATOM 303 CG ASN A 21 -8.785 -9.150 -0.380 1.00 0.00 C ATOM 304 OD1 ASN A 21 -9.657 -8.940 0.440 1.00 0.00 O ATOM 305 ND2 ASN A 21 -8.905 -8.683 -1.592 1.00 0.00 N ATOM 306 OXT ASN A 21 -7.312 -10.545 3.139 1.00 0.00 O ATOM 0 H ASN A 21 -5.267 -8.918 -0.200 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.507 -8.552 1.625 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.862 -10.013 -0.855 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.824 -10.982 0.243 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.730 -8.142 -1.851 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.174 -8.859 -2.281 1.00 0.00 H new ATOM 366 N GLN B 4 9.985 4.285 -2.197 1.00 0.00 N ATOM 367 CA GLN B 4 9.694 4.827 -3.553 1.00 0.00 C ATOM 368 C GLN B 4 8.206 5.163 -3.661 1.00 0.00 C ATOM 369 O GLN B 4 7.392 4.699 -2.882 1.00 0.00 O ATOM 370 CB GLN B 4 10.056 3.777 -4.606 1.00 0.00 C ATOM 371 CG GLN B 4 11.071 4.359 -5.591 1.00 0.00 C ATOM 372 CD GLN B 4 11.736 3.220 -6.368 1.00 0.00 C ATOM 373 OE1 GLN B 4 12.847 3.359 -6.840 1.00 0.00 O ATOM 374 NE2 GLN B 4 11.100 2.090 -6.518 1.00 0.00 N ATOM 0 HA GLN B 4 10.282 5.730 -3.718 1.00 0.00 H new ATOM 0 HB2 GLN B 4 10.471 2.892 -4.123 1.00 0.00 H new ATOM 0 HB3 GLN B 4 9.160 3.459 -5.139 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.575 5.043 -6.280 1.00 0.00 H new ATOM 0 HG3 GLN B 4 11.824 4.937 -5.055 1.00 0.00 H new ATOM 0 HE21 GLN B 4 10.167 1.973 -6.122 1.00 0.00 H new ATOM 0 HE22 GLN B 4 11.536 1.324 -7.031 1.00 0.00 H new ATOM 383 N HIS B 5 7.841 5.969 -4.616 1.00 0.00 N ATOM 384 CA HIS B 5 6.407 6.330 -4.758 1.00 0.00 C ATOM 385 C HIS B 5 5.693 5.301 -5.589 1.00 0.00 C ATOM 386 O HIS B 5 6.254 4.286 -5.952 1.00 0.00 O ATOM 387 CB HIS B 5 6.268 7.722 -5.362 1.00 0.00 C ATOM 388 CG HIS B 5 6.982 7.771 -6.686 1.00 0.00 C ATOM 389 ND1 HIS B 5 7.379 8.966 -7.245 1.00 0.00 N ATOM 390 CD2 HIS B 5 7.365 6.773 -7.538 1.00 0.00 C ATOM 391 CE1 HIS B 5 7.985 8.667 -8.403 1.00 0.00 C ATOM 392 NE2 HIS B 5 8.000 7.337 -8.625 1.00 0.00 N ATOM 0 H HIS B 5 8.469 6.391 -5.300 1.00 0.00 H new ATOM 0 HA HIS B 5 5.945 6.346 -3.771 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.215 7.968 -5.496 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.685 8.467 -4.684 1.00 0.00 H new ATOM 0 HD2 HIS B 5 7.198 5.717 -7.385 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.408 9.400 -9.074 1.00 0.00 H new ATOM 0 HE2 HIS B 5 8.398 6.850 -9.428 1.00 0.00 H new ATOM 400 N LEU B 6 4.425 5.498 -5.808 1.00 0.00 N ATOM 401 CA LEU B 6 3.670 4.462 -6.495 1.00 0.00 C ATOM 402 C LEU B 6 2.217 4.901 -6.718 1.00 0.00 C ATOM 403 O LEU B 6 1.469 5.105 -5.783 1.00 0.00 O ATOM 404 CB LEU B 6 3.753 3.278 -5.560 1.00 0.00 C ATOM 405 CG LEU B 6 3.152 2.071 -6.178 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.249 1.344 -6.945 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.636 1.215 -5.043 1.00 0.00 C ATOM 0 H LEU B 6 3.898 6.328 -5.538 1.00 0.00 H new ATOM 0 HA LEU B 6 4.061 4.237 -7.487 1.00 0.00 H new ATOM 0 HB2 LEU B 6 4.795 3.081 -5.308 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.237 3.509 -4.628 1.00 0.00 H new ATOM 0 HG LEU B 6 2.340 2.309 -6.865 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.836 0.450 -7.411 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.652 2.002 -7.715 1.00 0.00 H new ATOM 0 HD13 LEU B 6 5.046 1.059 -6.258 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.182 0.310 -5.447 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.463 0.944 -4.387 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.891 1.773 -4.476 1.00 0.00 H new ATOM 419 N CYS B 7 1.815 5.057 -7.955 1.00 0.00 N ATOM 420 CA CYS B 7 0.415 5.492 -8.244 1.00 0.00 C ATOM 421 C CYS B 7 -0.157 4.675 -9.410 1.00 0.00 C ATOM 422 O CYS B 7 0.564 4.040 -10.150 1.00 0.00 O ATOM 423 CB CYS B 7 0.417 6.973 -8.622 1.00 0.00 C ATOM 424 SG CYS B 7 -1.283 7.589 -8.662 1.00 0.00 S ATOM 0 H CYS B 7 2.397 4.901 -8.778 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.200 5.334 -7.358 1.00 0.00 H new ATOM 0 HB2 CYS B 7 1.004 7.542 -7.901 1.00 0.00 H new ATOM 0 HB3 CYS B 7 0.887 7.110 -9.596 1.00 0.00 H new ATOM 429 N GLY B 8 -1.453 4.693 -9.585 1.00 0.00 N ATOM 430 CA GLY B 8 -2.067 3.922 -10.708 1.00 0.00 C ATOM 431 C GLY B 8 -1.478 2.511 -10.736 1.00 0.00 C ATOM 432 O GLY B 8 -1.287 1.894 -9.707 1.00 0.00 O ATOM 0 H GLY B 8 -2.112 5.207 -9.000 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.149 3.874 -10.582 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.878 4.426 -11.656 1.00 0.00 H new ATOM 436 N SER B 9 -1.183 1.995 -11.903 1.00 0.00 N ATOM 437 CA SER B 9 -0.598 0.625 -11.981 1.00 0.00 C ATOM 438 C SER B 9 0.473 0.489 -10.898 1.00 0.00 C ATOM 439 O SER B 9 0.521 -0.497 -10.188 1.00 0.00 O ATOM 440 CB SER B 9 0.028 0.409 -13.359 1.00 0.00 C ATOM 441 OG SER B 9 1.156 1.263 -13.501 1.00 0.00 O ATOM 0 H SER B 9 -1.322 2.461 -12.799 1.00 0.00 H new ATOM 0 HA SER B 9 -1.377 -0.122 -11.828 1.00 0.00 H new ATOM 0 HB2 SER B 9 0.329 -0.632 -13.476 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.703 0.619 -14.140 1.00 0.00 H new ATOM 0 HG SER B 9 1.561 1.126 -14.383 1.00 0.00 H new ATOM 447 N ASP B 10 1.316 1.482 -10.741 1.00 0.00 N ATOM 448 CA ASP B 10 2.351 1.401 -9.673 1.00 0.00 C ATOM 449 C ASP B 10 1.661 0.927 -8.397 1.00 0.00 C ATOM 450 O ASP B 10 2.155 0.073 -7.690 1.00 0.00 O ATOM 451 CB ASP B 10 2.996 2.776 -9.461 1.00 0.00 C ATOM 452 CG ASP B 10 4.495 2.683 -9.752 1.00 0.00 C ATOM 453 OD1 ASP B 10 4.846 2.138 -10.785 1.00 0.00 O ATOM 454 OD2 ASP B 10 5.268 3.159 -8.936 1.00 0.00 O ATOM 0 H ASP B 10 1.330 2.334 -11.301 1.00 0.00 H new ATOM 0 HA ASP B 10 3.141 0.704 -9.953 1.00 0.00 H new ATOM 0 HB2 ASP B 10 2.532 3.513 -10.117 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.833 3.113 -8.437 1.00 0.00 H new ATOM 459 N LEU B 11 0.495 1.451 -8.116 1.00 0.00 N ATOM 460 CA LEU B 11 -0.251 1.002 -6.909 1.00 0.00 C ATOM 461 C LEU B 11 -0.550 -0.480 -7.090 1.00 0.00 C ATOM 462 O LEU B 11 -0.214 -1.311 -6.275 1.00 0.00 O ATOM 463 CB LEU B 11 -1.596 1.757 -6.830 1.00 0.00 C ATOM 464 CG LEU B 11 -1.783 2.567 -5.527 1.00 0.00 C ATOM 465 CD1 LEU B 11 -0.760 2.200 -4.449 1.00 0.00 C ATOM 466 CD2 LEU B 11 -1.665 4.053 -5.856 1.00 0.00 C ATOM 0 H LEU B 11 0.030 2.169 -8.671 1.00 0.00 H new ATOM 0 HA LEU B 11 0.330 1.190 -6.006 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.672 2.434 -7.681 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.411 1.039 -6.920 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.768 2.329 -5.124 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.940 2.800 -3.557 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.856 1.143 -4.201 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.246 2.395 -4.821 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.795 4.639 -4.946 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.681 4.255 -6.280 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.434 4.328 -6.577 1.00 0.00 H new ATOM 491 N GLU B 13 0.876 -2.514 -8.525 1.00 0.00 N ATOM 492 CA GLU B 13 2.111 -3.354 -8.564 1.00 0.00 C ATOM 493 C GLU B 13 2.619 -3.632 -7.154 1.00 0.00 C ATOM 494 O GLU B 13 2.701 -4.769 -6.739 1.00 0.00 O ATOM 495 CB GLU B 13 3.205 -2.638 -9.344 1.00 0.00 C ATOM 496 CG GLU B 13 3.412 -3.331 -10.691 1.00 0.00 C ATOM 497 CD GLU B 13 4.814 -3.939 -10.742 1.00 0.00 C ATOM 498 OE1 GLU B 13 5.425 -4.057 -9.692 1.00 0.00 O ATOM 499 OE2 GLU B 13 5.254 -4.278 -11.829 1.00 0.00 O ATOM 0 HA GLU B 13 1.861 -4.297 -9.051 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.932 -1.594 -9.499 1.00 0.00 H new ATOM 0 HB3 GLU B 13 4.134 -2.643 -8.774 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.661 -4.109 -10.831 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.285 -2.616 -11.503 1.00 0.00 H new ATOM 506 N ALA B 14 2.966 -2.614 -6.410 1.00 0.00 N ATOM 507 CA ALA B 14 3.460 -2.858 -5.029 1.00 0.00 C ATOM 508 C ALA B 14 2.495 -3.836 -4.383 1.00 0.00 C ATOM 509 O ALA B 14 2.880 -4.807 -3.778 1.00 0.00 O ATOM 510 CB ALA B 14 3.482 -1.550 -4.250 1.00 0.00 C ATOM 0 H ALA B 14 2.928 -1.636 -6.697 1.00 0.00 H new ATOM 0 HA ALA B 14 4.473 -3.261 -5.038 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.845 -1.735 -3.239 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.143 -0.841 -4.749 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.474 -1.137 -4.204 1.00 0.00 H new ATOM 516 N LEU B 15 1.233 -3.603 -4.566 1.00 0.00 N ATOM 517 CA LEU B 15 0.212 -4.539 -4.029 1.00 0.00 C ATOM 518 C LEU B 15 0.455 -5.912 -4.659 1.00 0.00 C ATOM 519 O LEU B 15 0.371 -6.937 -4.012 1.00 0.00 O ATOM 520 CB LEU B 15 -1.179 -4.065 -4.455 1.00 0.00 C ATOM 521 CG LEU B 15 -1.477 -2.664 -3.904 1.00 0.00 C ATOM 522 CD1 LEU B 15 -2.960 -2.380 -4.064 1.00 0.00 C ATOM 523 CD2 LEU B 15 -1.108 -2.544 -2.425 1.00 0.00 C ATOM 0 H LEU B 15 0.859 -2.798 -5.069 1.00 0.00 H new ATOM 0 HA LEU B 15 0.277 -4.583 -2.942 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.245 -4.053 -5.543 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.932 -4.768 -4.097 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.876 -1.946 -4.462 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.184 -1.386 -3.676 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.227 -2.426 -5.120 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.535 -3.124 -3.512 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.335 -1.537 -2.074 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.682 -3.268 -1.847 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.044 -2.741 -2.298 1.00 0.00 H new ATOM 535 N TYR B 16 0.747 -5.924 -5.935 1.00 0.00 N ATOM 536 CA TYR B 16 0.990 -7.210 -6.649 1.00 0.00 C ATOM 537 C TYR B 16 2.302 -7.838 -6.166 1.00 0.00 C ATOM 538 O TYR B 16 2.425 -9.043 -6.076 1.00 0.00 O ATOM 539 CB TYR B 16 1.092 -6.931 -8.151 1.00 0.00 C ATOM 540 CG TYR B 16 -0.162 -7.397 -8.852 1.00 0.00 C ATOM 541 CD1 TYR B 16 -0.738 -8.628 -8.515 1.00 0.00 C ATOM 542 CD2 TYR B 16 -0.746 -6.598 -9.847 1.00 0.00 C ATOM 543 CE1 TYR B 16 -1.899 -9.062 -9.171 1.00 0.00 C ATOM 544 CE2 TYR B 16 -1.905 -7.032 -10.503 1.00 0.00 C ATOM 545 CZ TYR B 16 -2.481 -8.263 -10.165 1.00 0.00 C ATOM 546 OH TYR B 16 -3.623 -8.690 -10.812 1.00 0.00 O ATOM 0 H TYR B 16 0.828 -5.089 -6.516 1.00 0.00 H new ATOM 0 HA TYR B 16 0.168 -7.897 -6.447 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.238 -5.864 -8.321 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.961 -7.442 -8.566 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.288 -9.243 -7.750 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.302 -5.649 -10.107 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.344 -10.011 -8.911 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.354 -6.418 -11.269 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.896 -8.018 -11.471 1.00 0.00 H new ATOM 556 N LEU B 17 3.285 -7.033 -5.862 1.00 0.00 N ATOM 557 CA LEU B 17 4.589 -7.592 -5.395 1.00 0.00 C ATOM 558 C LEU B 17 4.583 -7.705 -3.876 1.00 0.00 C ATOM 559 O LEU B 17 5.302 -8.490 -3.289 1.00 0.00 O ATOM 560 CB LEU B 17 5.711 -6.648 -5.802 1.00 0.00 C ATOM 561 CG LEU B 17 6.528 -7.289 -6.923 1.00 0.00 C ATOM 562 CD1 LEU B 17 7.005 -8.673 -6.481 1.00 0.00 C ATOM 563 CD2 LEU B 17 5.657 -7.426 -8.174 1.00 0.00 C ATOM 0 H LEU B 17 3.243 -6.015 -5.916 1.00 0.00 H new ATOM 0 HA LEU B 17 4.738 -8.575 -5.841 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.298 -5.696 -6.136 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.351 -6.435 -4.946 1.00 0.00 H new ATOM 0 HG LEU B 17 7.391 -6.662 -7.147 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.588 -9.130 -7.281 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.625 -8.577 -5.590 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.143 -9.301 -6.257 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.239 -7.883 -8.974 1.00 0.00 H new ATOM 0 HD22 LEU B 17 4.794 -8.053 -7.950 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.317 -6.440 -8.490 1.00 0.00 H new ATOM 575 N VAL B 18 3.788 -6.903 -3.243 1.00 0.00 N ATOM 576 CA VAL B 18 3.721 -6.909 -1.766 1.00 0.00 C ATOM 577 C VAL B 18 3.090 -8.218 -1.277 1.00 0.00 C ATOM 578 O VAL B 18 3.577 -8.845 -0.358 1.00 0.00 O ATOM 579 CB VAL B 18 2.873 -5.711 -1.342 1.00 0.00 C ATOM 580 CG1 VAL B 18 2.362 -5.909 0.077 1.00 0.00 C ATOM 581 CG2 VAL B 18 3.726 -4.442 -1.394 1.00 0.00 C ATOM 0 H VAL B 18 3.169 -6.230 -3.696 1.00 0.00 H new ATOM 0 HA VAL B 18 4.718 -6.838 -1.331 1.00 0.00 H new ATOM 0 HB VAL B 18 2.025 -5.618 -2.020 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.759 -5.050 0.370 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.753 -6.812 0.122 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.208 -6.007 0.758 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.123 -3.586 -1.092 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.574 -4.546 -0.717 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.089 -4.289 -2.410 1.00 0.00 H new ATOM 591 N CYS B 19 2.012 -8.634 -1.881 1.00 0.00 N ATOM 592 CA CYS B 19 1.358 -9.900 -1.444 1.00 0.00 C ATOM 593 C CYS B 19 1.086 -10.783 -2.663 1.00 0.00 C ATOM 594 O CYS B 19 1.753 -11.774 -2.886 1.00 0.00 O ATOM 595 CB CYS B 19 0.035 -9.575 -0.749 1.00 0.00 C ATOM 596 SG CYS B 19 0.366 -8.703 0.801 1.00 0.00 S ATOM 0 H CYS B 19 1.556 -8.154 -2.657 1.00 0.00 H new ATOM 0 HA CYS B 19 2.015 -10.427 -0.752 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.588 -8.960 -1.399 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.519 -10.493 -0.551 1.00 0.00 H new ATOM 601 N GLY B 20 0.109 -10.433 -3.453 1.00 0.00 N ATOM 602 CA GLY B 20 -0.206 -11.254 -4.654 1.00 0.00 C ATOM 603 C GLY B 20 -1.171 -12.374 -4.267 1.00 0.00 C ATOM 604 O GLY B 20 -2.304 -12.412 -4.705 1.00 0.00 O ATOM 0 H GLY B 20 -0.484 -9.614 -3.318 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -0.650 -10.629 -5.429 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.709 -11.676 -5.070 1.00 0.00 H new ATOM 608 N GLU B 21 -0.737 -13.285 -3.439 1.00 0.00 N ATOM 609 CA GLU B 21 -1.641 -14.398 -3.026 1.00 0.00 C ATOM 610 C GLU B 21 -2.707 -13.854 -2.072 1.00 0.00 C ATOM 611 O GLU B 21 -3.888 -14.074 -2.258 1.00 0.00 O ATOM 612 CB GLU B 21 -0.850 -15.513 -2.320 1.00 0.00 C ATOM 613 CG GLU B 21 0.639 -15.430 -2.677 1.00 0.00 C ATOM 614 CD GLU B 21 1.370 -14.602 -1.618 1.00 0.00 C ATOM 615 OE1 GLU B 21 0.711 -13.828 -0.942 1.00 0.00 O ATOM 616 OE2 GLU B 21 2.574 -14.756 -1.500 1.00 0.00 O ATOM 0 H GLU B 21 0.198 -13.308 -3.032 1.00 0.00 H new ATOM 0 HA GLU B 21 -2.110 -14.815 -3.917 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -0.976 -15.428 -1.241 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -1.245 -16.486 -2.611 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.068 -16.431 -2.732 1.00 0.00 H new ATOM 0 HG3 GLU B 21 0.764 -14.976 -3.660 1.00 0.00 H new ATOM 623 N ARG B 22 -2.307 -13.142 -1.053 1.00 0.00 N ATOM 624 CA ARG B 22 -3.308 -12.588 -0.098 1.00 0.00 C ATOM 625 C ARG B 22 -4.334 -11.758 -0.867 1.00 0.00 C ATOM 626 O ARG B 22 -5.432 -11.521 -0.405 1.00 0.00 O ATOM 627 CB ARG B 22 -2.604 -11.701 0.930 1.00 0.00 C ATOM 628 CG ARG B 22 -2.631 -12.389 2.297 1.00 0.00 C ATOM 629 CD ARG B 22 -1.725 -11.630 3.268 1.00 0.00 C ATOM 630 NE ARG B 22 -0.429 -12.351 3.403 1.00 0.00 N ATOM 631 CZ ARG B 22 0.517 -11.858 4.154 1.00 0.00 C ATOM 632 NH1 ARG B 22 0.373 -11.826 5.451 1.00 0.00 N ATOM 633 NH2 ARG B 22 1.608 -11.395 3.608 1.00 0.00 N ATOM 0 H ARG B 22 -1.334 -12.921 -0.841 1.00 0.00 H new ATOM 0 HA ARG B 22 -3.810 -13.407 0.417 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.574 -11.517 0.623 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -3.098 -10.731 0.989 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -3.651 -12.418 2.681 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -2.296 -13.422 2.203 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -1.554 -10.616 2.906 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.208 -11.543 4.241 1.00 0.00 H new ATOM 0 HE ARG B 22 -0.281 -13.231 2.908 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -0.480 -12.187 5.878 1.00 0.00 H new ATOM 0 HH12 ARG B 22 1.113 -11.440 6.037 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.721 -11.419 2.595 1.00 0.00 H new ATOM 0 HH22 ARG B 22 2.348 -11.009 4.195 1.00 0.00 H new ATOM 647 N GLY B 23 -3.982 -11.315 -2.040 1.00 0.00 N ATOM 648 CA GLY B 23 -4.933 -10.502 -2.845 1.00 0.00 C ATOM 649 C GLY B 23 -4.827 -9.029 -2.435 1.00 0.00 C ATOM 650 O GLY B 23 -4.376 -8.717 -1.352 1.00 0.00 O ATOM 0 H GLY B 23 -3.075 -11.481 -2.477 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -4.712 -10.611 -3.907 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -5.951 -10.860 -2.693 1.00 0.00 H new ATOM 654 N PHE B 24 -5.252 -8.117 -3.272 1.00 0.00 N ATOM 655 CA PHE B 24 -5.186 -6.678 -2.880 1.00 0.00 C ATOM 656 C PHE B 24 -6.432 -5.955 -3.393 1.00 0.00 C ATOM 657 O PHE B 24 -6.736 -5.978 -4.569 1.00 0.00 O ATOM 658 CB PHE B 24 -3.931 -6.004 -3.451 1.00 0.00 C ATOM 659 CG PHE B 24 -3.941 -6.018 -4.967 1.00 0.00 C ATOM 660 CD1 PHE B 24 -3.585 -7.181 -5.663 1.00 0.00 C ATOM 661 CD2 PHE B 24 -4.293 -4.858 -5.681 1.00 0.00 C ATOM 662 CE1 PHE B 24 -3.584 -7.189 -7.064 1.00 0.00 C ATOM 663 CE2 PHE B 24 -4.289 -4.870 -7.080 1.00 0.00 C ATOM 664 CZ PHE B 24 -3.936 -6.033 -7.770 1.00 0.00 C ATOM 0 H PHE B 24 -5.637 -8.303 -4.198 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.140 -6.620 -1.793 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.874 -4.975 -3.095 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.042 -6.518 -3.086 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.311 -8.073 -5.119 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.566 -3.959 -5.149 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.312 -8.087 -7.599 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.559 -3.979 -7.628 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.935 -6.040 -8.850 1.00 0.00 H new ATOM 674 N PHE B 25 -7.160 -5.321 -2.515 1.00 0.00 N ATOM 675 CA PHE B 25 -8.393 -4.605 -2.947 1.00 0.00 C ATOM 676 C PHE B 25 -8.062 -3.142 -3.250 1.00 0.00 C ATOM 677 O PHE B 25 -7.435 -2.459 -2.464 1.00 0.00 O ATOM 678 CB PHE B 25 -9.438 -4.670 -1.830 1.00 0.00 C ATOM 679 CG PHE B 25 -8.901 -4.001 -0.587 1.00 0.00 C ATOM 680 CD1 PHE B 25 -8.170 -4.743 0.352 1.00 0.00 C ATOM 681 CD2 PHE B 25 -9.137 -2.638 -0.372 1.00 0.00 C ATOM 682 CE1 PHE B 25 -7.678 -4.118 1.507 1.00 0.00 C ATOM 683 CE2 PHE B 25 -8.645 -2.014 0.781 1.00 0.00 C ATOM 684 CZ PHE B 25 -7.915 -2.752 1.720 1.00 0.00 C ATOM 0 H PHE B 25 -6.954 -5.268 -1.517 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.788 -5.079 -3.846 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.357 -4.179 -2.150 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.690 -5.709 -1.615 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.986 -5.794 0.186 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.699 -2.067 -1.096 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.117 -4.688 2.232 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.829 -0.963 0.946 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.534 -2.270 2.608 1.00 0.00 H new ATOM 694 N TYR B 26 -8.476 -2.658 -4.388 1.00 0.00 N ATOM 695 CA TYR B 26 -8.188 -1.241 -4.753 1.00 0.00 C ATOM 696 C TYR B 26 -9.484 -0.549 -5.184 1.00 0.00 C ATOM 697 O TYR B 26 -9.929 -0.686 -6.306 1.00 0.00 O ATOM 698 CB TYR B 26 -7.184 -1.224 -5.907 1.00 0.00 C ATOM 699 CG TYR B 26 -7.133 0.148 -6.533 1.00 0.00 C ATOM 700 CD1 TYR B 26 -6.478 1.199 -5.878 1.00 0.00 C ATOM 701 CD2 TYR B 26 -7.737 0.363 -7.777 1.00 0.00 C ATOM 702 CE1 TYR B 26 -6.431 2.469 -6.471 1.00 0.00 C ATOM 703 CE2 TYR B 26 -7.691 1.631 -8.369 1.00 0.00 C ATOM 704 CZ TYR B 26 -7.038 2.684 -7.716 1.00 0.00 C ATOM 705 OH TYR B 26 -6.990 3.933 -8.299 1.00 0.00 O ATOM 0 H TYR B 26 -9.004 -3.185 -5.084 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.772 -0.713 -3.895 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.195 -1.502 -5.543 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -7.467 -1.963 -6.656 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.010 1.032 -4.919 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -8.239 -0.450 -8.281 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -5.927 3.281 -5.968 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -8.159 1.797 -9.328 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.458 3.910 -9.160 1.00 0.00 H new ATOM 715 N THR B 27 -10.092 0.198 -4.301 1.00 0.00 N ATOM 716 CA THR B 27 -11.356 0.899 -4.662 1.00 0.00 C ATOM 717 C THR B 27 -11.029 2.263 -5.277 1.00 0.00 C ATOM 718 O THR B 27 -9.906 2.725 -5.223 1.00 0.00 O ATOM 719 CB THR B 27 -12.205 1.098 -3.404 1.00 0.00 C ATOM 720 OG1 THR B 27 -13.436 1.713 -3.760 1.00 0.00 O ATOM 721 CG2 THR B 27 -11.453 1.989 -2.413 1.00 0.00 C ATOM 0 H THR B 27 -9.767 0.352 -3.346 1.00 0.00 H new ATOM 0 HA THR B 27 -11.909 0.299 -5.385 1.00 0.00 H new ATOM 0 HB THR B 27 -12.402 0.131 -2.940 1.00 0.00 H new ATOM 0 HG1 THR B 27 -13.983 1.840 -2.957 1.00 0.00 H new ATOM 0 HG21 THR B 27 -12.059 2.130 -1.518 1.00 0.00 H new ATOM 0 HG22 THR B 27 -10.509 1.516 -2.142 1.00 0.00 H new ATOM 0 HG23 THR B 27 -11.254 2.957 -2.872 1.00 0.00 H new