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= -0.601 K(o=-0.96,f=0.019) USER MOD Set 1.2: A 12 SER OG : rot 180:sc= -0.335 USER MOD Set 1.3: A 15 GLN : amide:sc= -0.023 K(o=-0.96,f=-9.5!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.213 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0.047) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= -0.193 X(o=-0.19,f=-0.017) USER MOD Single : B 5 HIS : no HD1:sc= -0.393 X(o=-0.39,f=-0.35) USER MOD Single : B 9 SER OG : rot 180:sc= 0 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 -5.100 5.538 -0.233 1.00 0.00 N ATOM 11 CA ILE A 2 -3.651 5.200 -0.397 1.00 0.00 C ATOM 12 C ILE A 2 -3.099 5.889 -1.648 1.00 0.00 C ATOM 13 O ILE A 2 -1.928 6.203 -1.726 1.00 0.00 O ATOM 14 CB ILE A 2 -3.453 3.677 -0.501 1.00 0.00 C ATOM 15 CG1 ILE A 2 -1.998 3.347 -0.153 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.756 3.189 -1.925 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.750 1.848 -0.326 1.00 0.00 C ATOM 0 HA ILE A 2 -3.109 5.555 0.480 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.134 3.179 0.189 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.324 3.913 -0.796 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.784 3.644 0.874 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.610 2.110 -1.979 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.788 3.429 -2.180 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.085 3.681 -2.629 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.714 1.620 -0.077 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.413 1.291 0.335 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.946 1.564 -1.360 1.00 0.00 H new ATOM 29 N VAL A 3 -3.929 6.139 -2.623 1.00 0.00 N ATOM 30 CA VAL A 3 -3.441 6.821 -3.856 1.00 0.00 C ATOM 31 C VAL A 3 -3.202 8.297 -3.552 1.00 0.00 C ATOM 32 O VAL A 3 -2.661 9.030 -4.357 1.00 0.00 O ATOM 33 CB VAL A 3 -4.487 6.702 -4.963 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.810 6.864 -6.321 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.157 5.332 -4.885 1.00 0.00 C ATOM 0 H VAL A 3 -4.921 5.902 -2.620 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.513 6.352 -4.183 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.240 7.480 -4.838 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.556 6.779 -7.112 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.333 7.843 -6.375 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.057 6.086 -6.447 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.903 5.247 -5.675 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.406 4.552 -5.010 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.641 5.218 -3.915 1.00 0.00 H new ATOM 45 N GLU A 4 -3.599 8.736 -2.396 1.00 0.00 N ATOM 46 CA GLU A 4 -3.398 10.166 -2.031 1.00 0.00 C ATOM 47 C GLU A 4 -2.049 10.322 -1.333 1.00 0.00 C ATOM 48 O GLU A 4 -1.419 11.357 -1.403 1.00 0.00 O ATOM 49 CB GLU A 4 -4.518 10.619 -1.092 1.00 0.00 C ATOM 50 CG GLU A 4 -4.272 12.069 -0.668 1.00 0.00 C ATOM 51 CD GLU A 4 -5.496 12.918 -1.013 1.00 0.00 C ATOM 52 OE1 GLU A 4 -5.545 13.429 -2.120 1.00 0.00 O ATOM 53 OE2 GLU A 4 -6.363 13.043 -0.165 1.00 0.00 O ATOM 0 H GLU A 4 -4.056 8.167 -1.684 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.416 10.779 -2.932 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.483 10.534 -1.592 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.555 9.973 -0.215 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.074 12.117 0.403 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.390 12.462 -1.174 1.00 0.00 H new ATOM 60 N GLN A 5 -1.597 9.299 -0.669 1.00 0.00 N ATOM 61 CA GLN A 5 -0.284 9.387 0.022 1.00 0.00 C ATOM 62 C GLN A 5 0.781 8.707 -0.843 1.00 0.00 C ATOM 63 O GLN A 5 1.945 8.671 -0.500 1.00 0.00 O ATOM 64 CB GLN A 5 -0.369 8.681 1.376 1.00 0.00 C ATOM 65 CG GLN A 5 0.850 9.047 2.223 1.00 0.00 C ATOM 66 CD GLN A 5 0.440 9.147 3.693 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.909 10.009 4.408 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.424 8.296 4.176 1.00 0.00 N ATOM 0 H GLN A 5 -2.080 8.405 -0.575 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.020 10.433 0.179 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.284 8.972 1.892 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.414 7.601 1.232 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.629 8.294 2.102 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.268 9.995 1.886 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.818 7.572 3.575 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.706 8.355 5.155 1.00 0.00 H new ATOM 77 N CYS A 6 0.386 8.170 -1.965 1.00 0.00 N ATOM 78 CA CYS A 6 1.367 7.491 -2.859 1.00 0.00 C ATOM 79 C CYS A 6 1.658 8.378 -4.057 1.00 0.00 C ATOM 80 O CYS A 6 2.792 8.661 -4.383 1.00 0.00 O ATOM 81 CB CYS A 6 0.762 6.207 -3.411 1.00 0.00 C ATOM 82 SG CYS A 6 1.426 4.720 -2.605 1.00 0.00 S ATOM 0 H CYS A 6 -0.577 8.172 -2.302 1.00 0.00 H new ATOM 0 HA CYS A 6 2.269 7.286 -2.283 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.320 6.234 -3.281 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.953 6.151 -4.483 1.00 0.00 H new ATOM 87 N CYS A 7 0.627 8.784 -4.736 1.00 0.00 N ATOM 88 CA CYS A 7 0.812 9.631 -5.935 1.00 0.00 C ATOM 89 C CYS A 7 1.278 11.017 -5.495 1.00 0.00 C ATOM 90 O CYS A 7 2.357 11.463 -5.831 1.00 0.00 O ATOM 91 CB CYS A 7 -0.528 9.758 -6.663 1.00 0.00 C ATOM 92 SG CYS A 7 -0.286 9.552 -8.439 1.00 0.00 S ATOM 0 H CYS A 7 -0.342 8.562 -4.508 1.00 0.00 H new ATOM 0 HA CYS A 7 1.553 9.185 -6.599 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.225 9.006 -6.293 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.972 10.732 -6.459 1.00 0.00 H new ATOM 97 N THR A 8 0.461 11.694 -4.736 1.00 0.00 N ATOM 98 CA THR A 8 0.831 13.051 -4.255 1.00 0.00 C ATOM 99 C THR A 8 2.140 12.969 -3.465 1.00 0.00 C ATOM 100 O THR A 8 3.123 13.591 -3.814 1.00 0.00 O ATOM 101 CB THR A 8 -0.291 13.582 -3.356 1.00 0.00 C ATOM 102 OG1 THR A 8 -1.391 13.977 -4.165 1.00 0.00 O ATOM 103 CG2 THR A 8 0.213 14.787 -2.558 1.00 0.00 C ATOM 0 H THR A 8 -0.453 11.361 -4.427 1.00 0.00 H new ATOM 0 HA THR A 8 0.968 13.724 -5.101 1.00 0.00 H new ATOM 0 HB THR A 8 -0.604 12.799 -2.665 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.112 14.316 -3.594 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.588 15.162 -1.920 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.059 14.486 -1.940 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.527 15.573 -3.245 1.00 0.00 H new ATOM 111 N SER A 9 2.165 12.204 -2.407 1.00 0.00 N ATOM 112 CA SER A 9 3.417 12.086 -1.608 1.00 0.00 C ATOM 113 C SER A 9 4.014 10.694 -1.793 1.00 0.00 C ATOM 114 O SER A 9 3.733 10.007 -2.753 1.00 0.00 O ATOM 115 CB SER A 9 3.113 12.307 -0.128 1.00 0.00 C ATOM 116 OG SER A 9 4.308 12.682 0.545 1.00 0.00 O ATOM 0 H SER A 9 1.375 11.658 -2.063 1.00 0.00 H new ATOM 0 HA SER A 9 4.127 12.840 -1.949 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.357 13.084 -0.012 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.705 11.397 0.311 1.00 0.00 H new ATOM 0 HG SER A 9 4.117 12.827 1.495 1.00 0.00 H new ATOM 122 N ILE A 10 4.840 10.277 -0.879 1.00 0.00 N ATOM 123 CA ILE A 10 5.463 8.928 -0.993 1.00 0.00 C ATOM 124 C ILE A 10 4.741 7.941 -0.071 1.00 0.00 C ATOM 125 O ILE A 10 4.067 8.332 0.862 1.00 0.00 O ATOM 126 CB ILE A 10 6.933 9.021 -0.601 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.619 10.029 -1.540 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.573 7.634 -0.730 1.00 0.00 C ATOM 129 CD1 ILE A 10 9.069 9.622 -1.804 1.00 0.00 C ATOM 0 H ILE A 10 5.113 10.812 -0.055 1.00 0.00 H new ATOM 0 HA ILE A 10 5.381 8.575 -2.021 1.00 0.00 H new ATOM 0 HB ILE A 10 7.043 9.358 0.430 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.074 10.084 -2.483 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.590 11.024 -1.096 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.625 7.691 -0.451 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.061 6.934 -0.070 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.489 7.289 -1.761 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.535 10.348 -2.470 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.616 9.591 -0.861 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.091 8.636 -2.269 1.00 0.00 H new ATOM 141 N CYS A 11 4.880 6.665 -0.316 1.00 0.00 N ATOM 142 CA CYS A 11 4.203 5.663 0.561 1.00 0.00 C ATOM 143 C CYS A 11 5.256 4.816 1.275 1.00 0.00 C ATOM 144 O CYS A 11 6.367 4.663 0.807 1.00 0.00 O ATOM 145 CB CYS A 11 3.292 4.733 -0.251 1.00 0.00 C ATOM 146 SG CYS A 11 3.309 5.156 -2.014 1.00 0.00 S ATOM 0 H CYS A 11 5.430 6.274 -1.081 1.00 0.00 H new ATOM 0 HA CYS A 11 3.593 6.207 1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.616 3.700 -0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.273 4.798 0.130 1.00 0.00 H new ATOM 151 N SER A 12 4.915 4.264 2.409 1.00 0.00 N ATOM 152 CA SER A 12 5.896 3.427 3.156 1.00 0.00 C ATOM 153 C SER A 12 5.605 1.943 2.914 1.00 0.00 C ATOM 154 O SER A 12 4.517 1.563 2.521 1.00 0.00 O ATOM 155 CB SER A 12 5.786 3.729 4.652 1.00 0.00 C ATOM 156 OG SER A 12 4.557 4.395 4.905 1.00 0.00 O ATOM 0 H SER A 12 4.000 4.357 2.849 1.00 0.00 H new ATOM 0 HA SER A 12 6.903 3.657 2.808 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.837 2.804 5.227 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.623 4.350 4.972 1.00 0.00 H new ATOM 0 HG SER A 12 4.481 4.589 5.863 1.00 0.00 H new ATOM 162 N LEU A 13 6.574 1.100 3.156 1.00 0.00 N ATOM 163 CA LEU A 13 6.369 -0.361 2.954 1.00 0.00 C ATOM 164 C LEU A 13 5.269 -0.848 3.897 1.00 0.00 C ATOM 165 O LEU A 13 4.773 -1.950 3.772 1.00 0.00 O ATOM 166 CB LEU A 13 7.675 -1.107 3.273 1.00 0.00 C ATOM 167 CG LEU A 13 8.657 -1.050 2.086 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.514 -2.312 1.237 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.381 0.177 1.210 1.00 0.00 C ATOM 0 H LEU A 13 7.502 1.364 3.486 1.00 0.00 H new ATOM 0 HA LEU A 13 6.081 -0.552 1.920 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.141 -0.668 4.155 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.453 -2.146 3.514 1.00 0.00 H new ATOM 0 HG LEU A 13 9.670 -0.981 2.483 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.210 -2.268 0.399 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.736 -3.188 1.847 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.494 -2.382 0.858 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.086 0.197 0.379 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.364 0.126 0.822 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.497 1.083 1.805 1.00 0.00 H new ATOM 181 N TYR A 14 4.890 -0.038 4.847 1.00 0.00 N ATOM 182 CA TYR A 14 3.830 -0.462 5.801 1.00 0.00 C ATOM 183 C TYR A 14 2.458 -0.102 5.251 1.00 0.00 C ATOM 184 O TYR A 14 1.489 -0.805 5.462 1.00 0.00 O ATOM 185 CB TYR A 14 4.040 0.231 7.147 1.00 0.00 C ATOM 186 CG TYR A 14 2.934 -0.172 8.089 1.00 0.00 C ATOM 187 CD1 TYR A 14 2.810 -1.509 8.490 1.00 0.00 C ATOM 188 CD2 TYR A 14 2.028 0.787 8.558 1.00 0.00 C ATOM 189 CE1 TYR A 14 1.781 -1.887 9.360 1.00 0.00 C ATOM 190 CE2 TYR A 14 0.998 0.410 9.429 1.00 0.00 C ATOM 191 CZ TYR A 14 0.873 -0.928 9.829 1.00 0.00 C ATOM 192 OH TYR A 14 -0.143 -1.300 10.686 1.00 0.00 O ATOM 0 H TYR A 14 5.268 0.896 5.003 1.00 0.00 H new ATOM 0 HA TYR A 14 3.888 -1.542 5.936 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.008 -0.045 7.565 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.046 1.313 7.016 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.509 -2.248 8.127 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.123 1.817 8.248 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.687 -2.917 9.670 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.300 1.150 9.792 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.681 -0.514 10.916 1.00 0.00 H new ATOM 202 N GLN A 15 2.359 0.984 4.551 1.00 0.00 N ATOM 203 CA GLN A 15 1.039 1.375 3.996 1.00 0.00 C ATOM 204 C GLN A 15 0.669 0.417 2.857 1.00 0.00 C ATOM 205 O GLN A 15 -0.492 0.136 2.630 1.00 0.00 O ATOM 206 CB GLN A 15 1.093 2.822 3.490 1.00 0.00 C ATOM 207 CG GLN A 15 1.137 3.778 4.684 1.00 0.00 C ATOM 208 CD GLN A 15 1.763 5.106 4.253 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.544 5.148 3.323 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.453 6.200 4.894 1.00 0.00 N ATOM 0 H GLN A 15 3.130 1.617 4.338 1.00 0.00 H new ATOM 0 HA GLN A 15 0.278 1.313 4.774 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.972 2.966 2.862 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.221 3.035 2.872 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.130 3.946 5.066 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.716 3.337 5.495 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.797 6.165 5.675 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.866 7.090 4.614 1.00 0.00 H new ATOM 219 N LEU A 16 1.638 -0.122 2.159 1.00 0.00 N ATOM 220 CA LEU A 16 1.305 -1.079 1.069 1.00 0.00 C ATOM 221 C LEU A 16 1.114 -2.454 1.695 1.00 0.00 C ATOM 222 O LEU A 16 0.405 -3.299 1.181 1.00 0.00 O ATOM 223 CB LEU A 16 2.443 -1.116 0.049 1.00 0.00 C ATOM 224 CG LEU A 16 1.895 -1.057 -1.374 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.376 -2.436 -1.770 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.764 -0.029 -1.475 1.00 0.00 C ATOM 0 H LEU A 16 2.632 0.059 2.297 1.00 0.00 H new ATOM 0 HA LEU A 16 0.394 -0.772 0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.118 -0.277 0.219 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.027 -2.027 0.181 1.00 0.00 H new ATOM 0 HG LEU A 16 2.695 -0.755 -2.049 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.983 -2.399 -2.786 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.190 -3.159 -1.722 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.583 -2.737 -1.085 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.387 -0.002 -2.497 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.043 -0.308 -0.798 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.142 0.956 -1.202 1.00 0.00 H new ATOM 238 N GLU A 17 1.709 -2.661 2.837 1.00 0.00 N ATOM 239 CA GLU A 17 1.544 -3.956 3.546 1.00 0.00 C ATOM 240 C GLU A 17 0.190 -3.956 4.255 1.00 0.00 C ATOM 241 O GLU A 17 -0.102 -4.821 5.057 1.00 0.00 O ATOM 242 CB GLU A 17 2.665 -4.119 4.578 1.00 0.00 C ATOM 243 CG GLU A 17 2.744 -5.579 5.029 1.00 0.00 C ATOM 244 CD GLU A 17 3.576 -5.671 6.310 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.781 -5.827 6.200 1.00 0.00 O ATOM 246 OE2 GLU A 17 2.994 -5.584 7.379 1.00 0.00 O ATOM 0 H GLU A 17 2.306 -1.983 3.311 1.00 0.00 H new ATOM 0 HA GLU A 17 1.591 -4.781 2.835 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.617 -3.810 4.147 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.479 -3.473 5.436 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.742 -5.972 5.204 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.194 -6.189 4.246 1.00 0.00 H new ATOM 253 N ASN A 18 -0.641 -2.988 3.966 1.00 0.00 N ATOM 254 CA ASN A 18 -1.974 -2.936 4.628 1.00 0.00 C ATOM 255 C ASN A 18 -3.078 -3.064 3.577 1.00 0.00 C ATOM 256 O ASN A 18 -4.230 -2.785 3.845 1.00 0.00 O ATOM 257 CB ASN A 18 -2.123 -1.605 5.365 1.00 0.00 C ATOM 258 CG ASN A 18 -2.743 -1.851 6.743 1.00 0.00 C ATOM 259 OD1 ASN A 18 -3.712 -2.573 6.867 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.220 -1.275 7.791 1.00 0.00 N ATOM 0 H ASN A 18 -0.454 -2.236 3.303 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.057 -3.759 5.338 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.150 -1.126 5.473 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.751 -0.926 4.788 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.625 -1.431 8.714 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.406 -0.669 7.687 1.00 0.00 H new ATOM 267 N TYR A 19 -2.748 -3.483 2.385 1.00 0.00 N ATOM 268 CA TYR A 19 -3.807 -3.619 1.344 1.00 0.00 C ATOM 269 C TYR A 19 -3.770 -5.020 0.735 1.00 0.00 C ATOM 270 O TYR A 19 -3.918 -5.191 -0.459 1.00 0.00 O ATOM 271 CB TYR A 19 -3.603 -2.568 0.254 1.00 0.00 C ATOM 272 CG TYR A 19 -4.343 -1.311 0.644 1.00 0.00 C ATOM 273 CD1 TYR A 19 -5.682 -1.139 0.266 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.694 -0.316 1.388 1.00 0.00 C ATOM 275 CE1 TYR A 19 -6.370 0.026 0.627 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.382 0.850 1.751 1.00 0.00 C ATOM 277 CZ TYR A 19 -5.720 1.021 1.370 1.00 0.00 C ATOM 278 OH TYR A 19 -6.399 2.168 1.726 1.00 0.00 O ATOM 0 H TYR A 19 -1.805 -3.734 2.090 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.781 -3.464 1.808 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.541 -2.357 0.128 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.970 -2.940 -0.702 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.184 -1.906 -0.305 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.663 -0.448 1.682 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.401 0.158 0.333 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.881 1.616 2.324 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.804 2.754 2.239 1.00 0.00 H new ATOM 288 N CYS A 20 -3.588 -6.027 1.545 1.00 0.00 N ATOM 289 CA CYS A 20 -3.558 -7.414 1.012 1.00 0.00 C ATOM 290 C CYS A 20 -4.792 -8.172 1.512 1.00 0.00 C ATOM 291 O CYS A 20 -5.297 -7.911 2.586 1.00 0.00 O ATOM 292 CB CYS A 20 -2.294 -8.120 1.495 1.00 0.00 C ATOM 293 SG CYS A 20 -0.853 -7.068 1.196 1.00 0.00 S ATOM 0 H CYS A 20 -3.459 -5.947 2.554 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.561 -7.388 -0.078 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.376 -8.346 2.558 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.176 -9.071 0.975 1.00 0.00 H new ATOM 298 N ASN A 21 -5.285 -9.108 0.744 1.00 0.00 N ATOM 299 CA ASN A 21 -6.488 -9.874 1.181 1.00 0.00 C ATOM 300 C ASN A 21 -6.062 -11.002 2.124 1.00 0.00 C ATOM 301 O ASN A 21 -4.870 -11.155 2.333 1.00 0.00 O ATOM 302 CB ASN A 21 -7.185 -10.471 -0.043 1.00 0.00 C ATOM 303 CG ASN A 21 -8.632 -9.977 -0.102 1.00 0.00 C ATOM 304 OD1 ASN A 21 -9.458 -10.388 0.690 1.00 0.00 O ATOM 305 ND2 ASN A 21 -8.977 -9.109 -1.012 1.00 0.00 N ATOM 306 OXT ASN A 21 -6.936 -11.696 2.618 1.00 0.00 O ATOM 0 H ASN A 21 -4.907 -9.374 -0.165 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.174 -9.205 1.701 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.655 -10.185 -0.951 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.164 -11.560 0.009 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.940 -8.775 -1.059 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.284 -8.764 -1.676 1.00 0.00 H new ATOM 366 N GLN B 4 9.423 4.735 -2.367 1.00 0.00 N ATOM 367 CA GLN B 4 9.149 5.603 -3.545 1.00 0.00 C ATOM 368 C GLN B 4 7.645 5.880 -3.623 1.00 0.00 C ATOM 369 O GLN B 4 6.901 5.567 -2.713 1.00 0.00 O ATOM 370 CB GLN B 4 9.612 4.893 -4.819 1.00 0.00 C ATOM 371 CG GLN B 4 10.918 4.145 -4.538 1.00 0.00 C ATOM 372 CD GLN B 4 11.983 4.576 -5.547 1.00 0.00 C ATOM 373 OE1 GLN B 4 13.112 4.840 -5.181 1.00 0.00 O ATOM 374 NE2 GLN B 4 11.675 4.657 -6.813 1.00 0.00 N ATOM 0 HA GLN B 4 9.688 6.545 -3.445 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.846 4.195 -5.159 1.00 0.00 H new ATOM 0 HB3 GLN B 4 9.760 5.618 -5.619 1.00 0.00 H new ATOM 0 HG2 GLN B 4 11.258 4.354 -3.524 1.00 0.00 H new ATOM 0 HG3 GLN B 4 10.754 3.069 -4.604 1.00 0.00 H new ATOM 0 HE21 GLN B 4 10.729 4.436 -7.123 1.00 0.00 H new ATOM 0 HE22 GLN B 4 12.381 4.941 -7.492 1.00 0.00 H new ATOM 383 N HIS B 5 7.184 6.459 -4.698 1.00 0.00 N ATOM 384 CA HIS B 5 5.724 6.742 -4.816 1.00 0.00 C ATOM 385 C HIS B 5 5.054 5.608 -5.542 1.00 0.00 C ATOM 386 O HIS B 5 5.679 4.613 -5.854 1.00 0.00 O ATOM 387 CB HIS B 5 5.500 8.062 -5.551 1.00 0.00 C ATOM 388 CG HIS B 5 6.023 7.949 -6.956 1.00 0.00 C ATOM 389 ND1 HIS B 5 7.280 8.402 -7.294 1.00 0.00 N ATOM 390 CD2 HIS B 5 5.452 7.441 -8.090 1.00 0.00 C ATOM 391 CE1 HIS B 5 7.436 8.160 -8.603 1.00 0.00 C ATOM 392 NE2 HIS B 5 6.343 7.573 -9.134 1.00 0.00 N ATOM 0 H HIS B 5 7.751 6.747 -5.496 1.00 0.00 H new ATOM 0 HA HIS B 5 5.289 6.831 -3.820 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.438 8.307 -5.566 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.007 8.873 -5.027 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.465 7.008 -8.157 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.326 8.405 -9.163 1.00 0.00 H new ATOM 0 HE2 HIS B 5 6.205 7.287 -10.103 1.00 0.00 H new ATOM 400 N LEU B 6 3.774 5.696 -5.757 1.00 0.00 N ATOM 401 CA LEU B 6 3.121 4.547 -6.375 1.00 0.00 C ATOM 402 C LEU B 6 1.658 4.840 -6.739 1.00 0.00 C ATOM 403 O LEU B 6 0.773 4.797 -5.912 1.00 0.00 O ATOM 404 CB LEU B 6 3.246 3.461 -5.332 1.00 0.00 C ATOM 405 CG LEU B 6 2.901 2.135 -5.908 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.059 1.669 -6.788 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.712 1.188 -4.741 1.00 0.00 C ATOM 0 H LEU B 6 3.178 6.494 -5.535 1.00 0.00 H new ATOM 0 HA LEU B 6 3.578 4.266 -7.324 1.00 0.00 H new ATOM 0 HB2 LEU B 6 4.264 3.440 -4.943 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.588 3.680 -4.491 1.00 0.00 H new ATOM 0 HG LEU B 6 1.997 2.175 -6.516 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.821 0.696 -7.218 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.220 2.390 -7.589 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.964 1.587 -6.186 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.456 0.197 -5.115 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.636 1.131 -4.165 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.908 1.554 -4.102 1.00 0.00 H new ATOM 419 N CYS B 7 1.409 5.137 -7.992 1.00 0.00 N ATOM 420 CA CYS B 7 0.018 5.449 -8.446 1.00 0.00 C ATOM 421 C CYS B 7 -0.555 4.292 -9.278 1.00 0.00 C ATOM 422 O CYS B 7 0.051 3.247 -9.395 1.00 0.00 O ATOM 423 CB CYS B 7 0.067 6.699 -9.324 1.00 0.00 C ATOM 424 SG CYS B 7 -1.258 7.833 -8.856 1.00 0.00 S ATOM 0 H CYS B 7 2.117 5.177 -8.725 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.615 5.604 -7.572 1.00 0.00 H new ATOM 0 HB2 CYS B 7 1.033 7.191 -9.217 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.034 6.421 -10.373 1.00 0.00 H new ATOM 429 N GLY B 8 -1.723 4.512 -9.856 1.00 0.00 N ATOM 430 CA GLY B 8 -2.421 3.487 -10.716 1.00 0.00 C ATOM 431 C GLY B 8 -1.713 2.130 -10.683 1.00 0.00 C ATOM 432 O GLY B 8 -1.517 1.551 -9.634 1.00 0.00 O ATOM 0 H GLY B 8 -2.236 5.388 -9.763 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.449 3.367 -10.375 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.466 3.847 -11.744 1.00 0.00 H new ATOM 436 N SER B 9 -1.334 1.618 -11.827 1.00 0.00 N ATOM 437 CA SER B 9 -0.640 0.298 -11.859 1.00 0.00 C ATOM 438 C SER B 9 0.393 0.267 -10.738 1.00 0.00 C ATOM 439 O SER B 9 0.519 -0.710 -10.025 1.00 0.00 O ATOM 440 CB SER B 9 0.065 0.118 -13.205 1.00 0.00 C ATOM 441 OG SER B 9 -0.891 0.214 -14.253 1.00 0.00 O ATOM 0 H SER B 9 -1.475 2.057 -12.737 1.00 0.00 H new ATOM 0 HA SER B 9 -1.364 -0.506 -11.727 1.00 0.00 H new ATOM 0 HB2 SER B 9 0.836 0.879 -13.329 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.564 -0.850 -13.240 1.00 0.00 H new ATOM 0 HG SER B 9 -0.442 0.101 -15.117 1.00 0.00 H new ATOM 447 N ASP B 10 1.118 1.338 -10.557 1.00 0.00 N ATOM 448 CA ASP B 10 2.119 1.368 -9.459 1.00 0.00 C ATOM 449 C ASP B 10 1.439 0.841 -8.198 1.00 0.00 C ATOM 450 O ASP B 10 2.000 0.062 -7.453 1.00 0.00 O ATOM 451 CB ASP B 10 2.604 2.802 -9.240 1.00 0.00 C ATOM 452 CG ASP B 10 4.106 2.874 -9.529 1.00 0.00 C ATOM 453 OD1 ASP B 10 4.573 2.085 -10.333 1.00 0.00 O ATOM 454 OD2 ASP B 10 4.764 3.716 -8.940 1.00 0.00 O ATOM 0 H ASP B 10 1.059 2.187 -11.119 1.00 0.00 H new ATOM 0 HA ASP B 10 2.983 0.752 -9.707 1.00 0.00 H new ATOM 0 HB2 ASP B 10 2.062 3.486 -9.894 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.403 3.114 -8.215 1.00 0.00 H new ATOM 459 N LEU B 11 0.214 1.236 -7.975 1.00 0.00 N ATOM 460 CA LEU B 11 -0.529 0.735 -6.788 1.00 0.00 C ATOM 461 C LEU B 11 -0.747 -0.759 -6.995 1.00 0.00 C ATOM 462 O LEU B 11 -0.304 -1.588 -6.226 1.00 0.00 O ATOM 463 CB LEU B 11 -1.911 1.419 -6.727 1.00 0.00 C ATOM 464 CG LEU B 11 -2.151 2.227 -5.434 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.080 1.970 -4.371 1.00 0.00 C ATOM 466 CD2 LEU B 11 -2.178 3.709 -5.794 1.00 0.00 C ATOM 0 H LEU B 11 -0.303 1.886 -8.567 1.00 0.00 H new ATOM 0 HA LEU B 11 0.024 0.940 -5.871 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.015 2.084 -7.584 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.687 0.658 -6.818 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.101 1.909 -5.004 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.298 2.564 -3.483 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.075 0.912 -4.108 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.103 2.251 -4.764 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.347 4.299 -4.893 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.225 3.992 -6.240 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.982 3.896 -6.506 1.00 0.00 H new ATOM 491 N GLU B 13 0.734 -2.668 -8.443 1.00 0.00 N ATOM 492 CA GLU B 13 2.017 -3.427 -8.464 1.00 0.00 C ATOM 493 C GLU B 13 2.534 -3.679 -7.055 1.00 0.00 C ATOM 494 O GLU B 13 2.708 -4.809 -6.660 1.00 0.00 O ATOM 495 CB GLU B 13 3.076 -2.649 -9.230 1.00 0.00 C ATOM 496 CG GLU B 13 3.286 -3.280 -10.607 1.00 0.00 C ATOM 497 CD GLU B 13 4.073 -4.583 -10.459 1.00 0.00 C ATOM 498 OE1 GLU B 13 5.231 -4.515 -10.079 1.00 0.00 O ATOM 499 OE2 GLU B 13 3.505 -5.629 -10.730 1.00 0.00 O ATOM 0 HA GLU B 13 1.821 -4.382 -8.951 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.769 -1.609 -9.339 1.00 0.00 H new ATOM 0 HB3 GLU B 13 4.013 -2.648 -8.673 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.323 -3.476 -11.079 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.824 -2.590 -11.256 1.00 0.00 H new ATOM 506 N ALA B 14 2.799 -2.653 -6.291 1.00 0.00 N ATOM 507 CA ALA B 14 3.313 -2.897 -4.917 1.00 0.00 C ATOM 508 C ALA B 14 2.417 -3.952 -4.287 1.00 0.00 C ATOM 509 O ALA B 14 2.871 -4.915 -3.712 1.00 0.00 O ATOM 510 CB ALA B 14 3.273 -1.606 -4.107 1.00 0.00 C ATOM 0 H ALA B 14 2.684 -1.674 -6.554 1.00 0.00 H new ATOM 0 HA ALA B 14 4.348 -3.238 -4.940 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.651 -1.795 -3.102 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.893 -0.852 -4.593 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.246 -1.246 -4.046 1.00 0.00 H new ATOM 516 N LEU B 15 1.141 -3.795 -4.454 1.00 0.00 N ATOM 517 CA LEU B 15 0.195 -4.816 -3.931 1.00 0.00 C ATOM 518 C LEU B 15 0.531 -6.151 -4.603 1.00 0.00 C ATOM 519 O LEU B 15 0.498 -7.199 -3.991 1.00 0.00 O ATOM 520 CB LEU B 15 -1.241 -4.436 -4.316 1.00 0.00 C ATOM 521 CG LEU B 15 -1.579 -3.003 -3.854 1.00 0.00 C ATOM 522 CD1 LEU B 15 -3.044 -2.720 -4.142 1.00 0.00 C ATOM 523 CD2 LEU B 15 -1.328 -2.804 -2.353 1.00 0.00 C ATOM 0 H LEU B 15 0.708 -3.004 -4.930 1.00 0.00 H new ATOM 0 HA LEU B 15 0.279 -4.881 -2.846 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.363 -4.511 -5.396 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.940 -5.141 -3.866 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.930 -2.319 -4.400 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.290 -1.709 -3.818 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.229 -2.813 -5.212 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.666 -3.435 -3.603 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.580 -1.781 -2.074 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.948 -3.498 -1.785 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.277 -2.992 -2.132 1.00 0.00 H new ATOM 535 N TYR B 16 0.847 -6.102 -5.872 1.00 0.00 N ATOM 536 CA TYR B 16 1.183 -7.344 -6.631 1.00 0.00 C ATOM 537 C TYR B 16 2.607 -7.801 -6.294 1.00 0.00 C ATOM 538 O TYR B 16 2.959 -8.947 -6.492 1.00 0.00 O ATOM 539 CB TYR B 16 1.110 -7.044 -8.131 1.00 0.00 C ATOM 540 CG TYR B 16 -0.128 -7.665 -8.733 1.00 0.00 C ATOM 541 CD1 TYR B 16 -0.473 -8.985 -8.423 1.00 0.00 C ATOM 542 CD2 TYR B 16 -0.927 -6.919 -9.611 1.00 0.00 C ATOM 543 CE1 TYR B 16 -1.619 -9.562 -8.989 1.00 0.00 C ATOM 544 CE2 TYR B 16 -2.073 -7.493 -10.176 1.00 0.00 C ATOM 545 CZ TYR B 16 -2.418 -8.816 -9.865 1.00 0.00 C ATOM 546 OH TYR B 16 -3.546 -9.384 -10.423 1.00 0.00 O ATOM 0 H TYR B 16 0.887 -5.243 -6.421 1.00 0.00 H new ATOM 0 HA TYR B 16 0.477 -8.129 -6.360 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.099 -5.966 -8.293 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.998 -7.432 -8.629 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.143 -9.560 -7.748 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.659 -5.901 -9.852 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.885 -10.581 -8.750 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.690 -6.917 -10.850 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.987 -8.731 -11.006 1.00 0.00 H new ATOM 556 N LEU B 17 3.437 -6.917 -5.808 1.00 0.00 N ATOM 557 CA LEU B 17 4.837 -7.314 -5.490 1.00 0.00 C ATOM 558 C LEU B 17 5.011 -7.447 -3.984 1.00 0.00 C ATOM 559 O LEU B 17 5.960 -8.037 -3.506 1.00 0.00 O ATOM 560 CB LEU B 17 5.793 -6.245 -6.002 1.00 0.00 C ATOM 561 CG LEU B 17 6.543 -6.782 -7.221 1.00 0.00 C ATOM 562 CD1 LEU B 17 7.543 -7.851 -6.777 1.00 0.00 C ATOM 563 CD2 LEU B 17 5.543 -7.396 -8.204 1.00 0.00 C ATOM 0 H LEU B 17 3.206 -5.942 -5.619 1.00 0.00 H new ATOM 0 HA LEU B 17 5.052 -8.270 -5.967 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.241 -5.344 -6.268 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.499 -5.967 -5.219 1.00 0.00 H new ATOM 0 HG LEU B 17 7.077 -5.966 -7.707 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.077 -8.233 -7.647 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.255 -7.415 -6.077 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.010 -8.668 -6.291 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.076 -7.779 -9.074 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.009 -8.212 -7.717 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.831 -6.634 -8.522 1.00 0.00 H new ATOM 575 N VAL B 18 4.116 -6.888 -3.231 1.00 0.00 N ATOM 576 CA VAL B 18 4.242 -6.965 -1.758 1.00 0.00 C ATOM 577 C VAL B 18 3.591 -8.254 -1.248 1.00 0.00 C ATOM 578 O VAL B 18 4.217 -9.051 -0.577 1.00 0.00 O ATOM 579 CB VAL B 18 3.546 -5.758 -1.142 1.00 0.00 C ATOM 580 CG1 VAL B 18 3.465 -5.954 0.363 1.00 0.00 C ATOM 581 CG2 VAL B 18 4.344 -4.485 -1.428 1.00 0.00 C ATOM 0 H VAL B 18 3.300 -6.380 -3.573 1.00 0.00 H new ATOM 0 HA VAL B 18 5.295 -6.968 -1.477 1.00 0.00 H new ATOM 0 HB VAL B 18 2.549 -5.662 -1.572 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.968 -5.096 0.815 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.898 -6.859 0.582 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.471 -6.048 0.772 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.836 -3.629 -0.983 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.342 -4.578 -1.000 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.423 -4.339 -2.505 1.00 0.00 H new ATOM 591 N CYS B 19 2.339 -8.469 -1.557 1.00 0.00 N ATOM 592 CA CYS B 19 1.659 -9.709 -1.084 1.00 0.00 C ATOM 593 C CYS B 19 1.370 -10.619 -2.282 1.00 0.00 C ATOM 594 O CYS B 19 2.054 -11.597 -2.509 1.00 0.00 O ATOM 595 CB CYS B 19 0.346 -9.342 -0.388 1.00 0.00 C ATOM 596 SG CYS B 19 0.694 -8.364 1.094 1.00 0.00 S ATOM 0 H CYS B 19 1.760 -7.841 -2.115 1.00 0.00 H new ATOM 0 HA CYS B 19 2.305 -10.231 -0.379 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.291 -8.776 -1.068 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.199 -10.247 -0.119 1.00 0.00 H new ATOM 601 N GLY B 20 0.370 -10.299 -3.057 1.00 0.00 N ATOM 602 CA GLY B 20 0.046 -11.138 -4.246 1.00 0.00 C ATOM 603 C GLY B 20 -0.707 -12.404 -3.822 1.00 0.00 C ATOM 604 O GLY B 20 -1.882 -12.557 -4.093 1.00 0.00 O ATOM 0 H GLY B 20 -0.238 -9.492 -2.918 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -0.560 -10.565 -4.948 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.964 -11.411 -4.767 1.00 0.00 H new ATOM 608 N GLU B 21 -0.038 -13.321 -3.176 1.00 0.00 N ATOM 609 CA GLU B 21 -0.714 -14.584 -2.759 1.00 0.00 C ATOM 610 C GLU B 21 -1.899 -14.281 -1.835 1.00 0.00 C ATOM 611 O GLU B 21 -2.887 -14.987 -1.835 1.00 0.00 O ATOM 612 CB GLU B 21 0.286 -15.484 -2.029 1.00 0.00 C ATOM 613 CG GLU B 21 0.908 -14.722 -0.859 1.00 0.00 C ATOM 614 CD GLU B 21 2.433 -14.766 -0.975 1.00 0.00 C ATOM 615 OE1 GLU B 21 2.921 -14.822 -2.092 1.00 0.00 O ATOM 616 OE2 GLU B 21 3.087 -14.744 0.054 1.00 0.00 O ATOM 0 H GLU B 21 0.947 -13.250 -2.919 1.00 0.00 H new ATOM 0 HA GLU B 21 -1.085 -15.092 -3.649 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -0.216 -16.381 -1.666 1.00 0.00 H new ATOM 0 HB3 GLU B 21 1.065 -15.811 -2.717 1.00 0.00 H new ATOM 0 HG2 GLU B 21 0.562 -13.688 -0.859 1.00 0.00 H new ATOM 0 HG3 GLU B 21 0.592 -15.164 0.086 1.00 0.00 H new ATOM 623 N ARG B 22 -1.814 -13.247 -1.043 1.00 0.00 N ATOM 624 CA ARG B 22 -2.945 -12.928 -0.125 1.00 0.00 C ATOM 625 C ARG B 22 -4.028 -12.156 -0.882 1.00 0.00 C ATOM 626 O ARG B 22 -5.152 -12.043 -0.432 1.00 0.00 O ATOM 627 CB ARG B 22 -2.435 -12.084 1.044 1.00 0.00 C ATOM 628 CG ARG B 22 -2.460 -12.924 2.323 1.00 0.00 C ATOM 629 CD ARG B 22 -1.793 -12.148 3.461 1.00 0.00 C ATOM 630 NE ARG B 22 -1.850 -12.955 4.713 1.00 0.00 N ATOM 631 CZ ARG B 22 -0.992 -13.920 4.908 1.00 0.00 C ATOM 632 NH1 ARG B 22 -1.173 -15.080 4.338 1.00 0.00 N ATOM 633 NH2 ARG B 22 0.045 -13.726 5.675 1.00 0.00 N ATOM 0 H ARG B 22 -1.017 -12.613 -0.991 1.00 0.00 H new ATOM 0 HA ARG B 22 -3.369 -13.857 0.256 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.421 -11.738 0.842 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -3.057 -11.197 1.166 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -3.488 -13.168 2.590 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -1.940 -13.868 2.160 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.757 -11.926 3.206 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.297 -11.193 3.608 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.559 -12.753 5.418 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.985 -15.233 3.740 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.503 -15.833 4.491 1.00 0.00 H new ATOM 0 HH21 ARG B 22 0.186 -12.820 6.123 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.715 -14.480 5.827 1.00 0.00 H new ATOM 647 N GLY B 23 -3.704 -11.629 -2.029 1.00 0.00 N ATOM 648 CA GLY B 23 -4.722 -10.873 -2.812 1.00 0.00 C ATOM 649 C GLY B 23 -4.677 -9.390 -2.419 1.00 0.00 C ATOM 650 O GLY B 23 -4.153 -9.038 -1.382 1.00 0.00 O ATOM 0 H GLY B 23 -2.781 -11.688 -2.458 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -4.530 -10.983 -3.879 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -5.716 -11.279 -2.624 1.00 0.00 H new ATOM 654 N PHE B 24 -5.235 -8.513 -3.218 1.00 0.00 N ATOM 655 CA PHE B 24 -5.226 -7.068 -2.836 1.00 0.00 C ATOM 656 C PHE B 24 -6.499 -6.391 -3.345 1.00 0.00 C ATOM 657 O PHE B 24 -6.841 -6.481 -4.507 1.00 0.00 O ATOM 658 CB PHE B 24 -3.999 -6.350 -3.413 1.00 0.00 C ATOM 659 CG PHE B 24 -4.008 -6.380 -4.931 1.00 0.00 C ATOM 660 CD1 PHE B 24 -4.788 -5.462 -5.655 1.00 0.00 C ATOM 661 CD2 PHE B 24 -3.229 -7.322 -5.618 1.00 0.00 C ATOM 662 CE1 PHE B 24 -4.787 -5.493 -7.056 1.00 0.00 C ATOM 663 CE2 PHE B 24 -3.231 -7.350 -7.017 1.00 0.00 C ATOM 664 CZ PHE B 24 -4.010 -6.437 -7.736 1.00 0.00 C ATOM 0 H PHE B 24 -5.690 -8.731 -4.105 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.182 -7.005 -1.749 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.983 -5.316 -3.067 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.090 -6.824 -3.043 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.388 -4.733 -5.132 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.626 -8.028 -5.066 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.387 -4.787 -7.611 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.630 -8.078 -7.543 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.012 -6.461 -8.816 1.00 0.00 H new ATOM 674 N PHE B 25 -7.202 -5.711 -2.480 1.00 0.00 N ATOM 675 CA PHE B 25 -8.451 -5.021 -2.908 1.00 0.00 C ATOM 676 C PHE B 25 -8.131 -3.555 -3.209 1.00 0.00 C ATOM 677 O PHE B 25 -7.485 -2.879 -2.432 1.00 0.00 O ATOM 678 CB PHE B 25 -9.494 -5.103 -1.793 1.00 0.00 C ATOM 679 CG PHE B 25 -8.959 -4.437 -0.546 1.00 0.00 C ATOM 680 CD1 PHE B 25 -9.137 -3.060 -0.357 1.00 0.00 C ATOM 681 CD2 PHE B 25 -8.287 -5.196 0.421 1.00 0.00 C ATOM 682 CE1 PHE B 25 -8.642 -2.443 0.799 1.00 0.00 C ATOM 683 CE2 PHE B 25 -7.792 -4.579 1.577 1.00 0.00 C ATOM 684 CZ PHE B 25 -7.971 -3.203 1.767 1.00 0.00 C ATOM 0 H PHE B 25 -6.964 -5.604 -1.494 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.849 -5.502 -3.802 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.417 -4.617 -2.109 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.737 -6.145 -1.585 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.655 -2.475 -1.102 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.151 -6.257 0.275 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -8.777 -1.381 0.945 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.273 -5.164 2.321 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.592 -2.727 2.659 1.00 0.00 H new ATOM 694 N TYR B 26 -8.561 -3.063 -4.337 1.00 0.00 N ATOM 695 CA TYR B 26 -8.262 -1.648 -4.694 1.00 0.00 C ATOM 696 C TYR B 26 -9.558 -0.894 -5.008 1.00 0.00 C ATOM 697 O TYR B 26 -10.122 -1.026 -6.075 1.00 0.00 O ATOM 698 CB TYR B 26 -7.347 -1.637 -5.921 1.00 0.00 C ATOM 699 CG TYR B 26 -7.331 -0.268 -6.555 1.00 0.00 C ATOM 700 CD1 TYR B 26 -7.339 0.879 -5.753 1.00 0.00 C ATOM 701 CD2 TYR B 26 -7.312 -0.150 -7.949 1.00 0.00 C ATOM 702 CE1 TYR B 26 -7.326 2.148 -6.348 1.00 0.00 C ATOM 703 CE2 TYR B 26 -7.300 1.116 -8.546 1.00 0.00 C ATOM 704 CZ TYR B 26 -7.308 2.267 -7.745 1.00 0.00 C ATOM 705 OH TYR B 26 -7.298 3.516 -8.332 1.00 0.00 O ATOM 0 H TYR B 26 -9.106 -3.579 -5.027 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.771 -1.155 -3.855 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.336 -1.922 -5.631 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -7.691 -2.376 -6.645 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -7.355 0.786 -4.677 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.307 -1.037 -8.565 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.330 3.034 -5.731 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.285 1.206 -9.622 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.285 3.419 -9.307 1.00 0.00 H new ATOM 715 N THR B 27 -10.022 -0.090 -4.092 1.00 0.00 N ATOM 716 CA THR B 27 -11.266 0.689 -4.343 1.00 0.00 C ATOM 717 C THR B 27 -10.882 2.120 -4.730 1.00 0.00 C ATOM 718 O THR B 27 -9.723 2.485 -4.704 1.00 0.00 O ATOM 719 CB THR B 27 -12.125 0.707 -3.077 1.00 0.00 C ATOM 720 OG1 THR B 27 -11.368 1.237 -1.999 1.00 0.00 O ATOM 721 CG2 THR B 27 -12.567 -0.718 -2.743 1.00 0.00 C ATOM 0 H THR B 27 -9.593 0.061 -3.179 1.00 0.00 H new ATOM 0 HA THR B 27 -11.836 0.229 -5.150 1.00 0.00 H new ATOM 0 HB THR B 27 -13.004 1.330 -3.241 1.00 0.00 H new ATOM 0 HG1 THR B 27 -11.918 1.250 -1.188 1.00 0.00 H new ATOM 0 HG21 THR B 27 -13.179 -0.707 -1.841 1.00 0.00 H new ATOM 0 HG22 THR B 27 -13.149 -1.122 -3.572 1.00 0.00 H new ATOM 0 HG23 THR B 27 -11.689 -1.342 -2.578 1.00 0.00 H new