USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 361 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 15 GLN : amide:sc= -0.0871 K(o=-0.0071,f=-2.1!) USER MOD Set 1.2: A 19 TYR OH : rot -6:sc= 0.08 USER MOD Set 2.1: A 6 SER OG : rot 171:sc= 1.21 USER MOD Set 2.2: B 4 GLN : amide:sc= -3.56! C(o=-2.3!,f=-10!) USER MOD Single : A 5 GLN : amide:sc=-0.00808 K(o=-0.0081,f=-1.5!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.83 USER MOD Single : A 9 SER OG : rot -80:sc= -2.06! USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -92:sc= 0.175 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.216 K(o=-0.22,f=-2.4!) USER MOD Single : A 21 ASN : amide:sc= -2.54 X(o=-2.5,f=-2.2) USER MOD Single : B 1 PHE N :NH3+ 169:sc= -0.0756 (180deg=-0.205) USER MOD Single : B 3 ASN : amide:sc= -0.282 K(o=-0.28,f=-1.9!) USER MOD Single : B 5 HIS : no HD1:sc= -6.59! C(o=-6.6!,f=-13!) 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= -2.06! USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.382 4.073 7.913 1.00 0.00 N ATOM 11 CA ILE A 2 -4.878 4.206 6.515 1.00 0.00 C ATOM 12 C ILE A 2 -5.748 5.213 5.760 1.00 0.00 C ATOM 13 O ILE A 2 -6.645 5.808 6.323 1.00 0.00 O ATOM 14 CB ILE A 2 -4.947 2.848 5.810 1.00 0.00 C ATOM 15 CG1 ILE A 2 -4.786 1.723 6.837 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.824 2.754 4.776 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.358 1.729 7.386 1.00 0.00 C ATOM 0 HA ILE A 2 -3.844 4.551 6.533 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.912 2.749 5.314 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.500 1.855 7.650 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.004 0.761 6.374 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.872 1.788 4.274 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.938 3.551 4.041 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.860 2.856 5.275 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.246 0.928 8.117 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.653 1.576 6.569 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.156 2.687 7.865 1.00 0.00 H new ATOM 29 N VAL A 3 -5.497 5.405 4.488 1.00 0.00 N ATOM 30 CA VAL A 3 -6.319 6.375 3.697 1.00 0.00 C ATOM 31 C VAL A 3 -6.578 7.615 4.538 1.00 0.00 C ATOM 32 O VAL A 3 -7.597 8.263 4.409 1.00 0.00 O ATOM 33 CB VAL A 3 -7.668 5.759 3.312 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.668 5.370 1.836 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.923 4.520 4.156 1.00 0.00 C ATOM 0 H VAL A 3 -4.760 4.933 3.964 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.771 6.631 2.790 1.00 0.00 H new ATOM 0 HB VAL A 3 -8.453 6.494 3.489 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.632 4.933 1.575 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.494 6.256 1.226 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.878 4.642 1.652 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.883 4.083 3.881 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.130 3.792 3.983 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.939 4.795 5.211 1.00 0.00 H new ATOM 45 N GLU A 4 -5.662 7.962 5.394 1.00 0.00 N ATOM 46 CA GLU A 4 -5.864 9.170 6.231 1.00 0.00 C ATOM 47 C GLU A 4 -5.591 10.416 5.385 1.00 0.00 C ATOM 48 O GLU A 4 -5.541 11.516 5.896 1.00 0.00 O ATOM 49 CB GLU A 4 -4.909 9.137 7.427 1.00 0.00 C ATOM 50 CG GLU A 4 -3.477 8.921 6.936 1.00 0.00 C ATOM 51 CD GLU A 4 -2.884 7.687 7.618 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.300 7.389 8.726 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.025 7.061 7.021 1.00 0.00 O ATOM 0 H GLU A 4 -4.786 7.463 5.549 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.890 9.194 6.598 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.976 10.071 7.984 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.194 8.337 8.111 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.468 8.791 5.854 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.869 9.799 7.157 1.00 0.00 H new ATOM 60 N GLN A 5 -5.424 10.259 4.092 1.00 0.00 N ATOM 61 CA GLN A 5 -5.168 11.460 3.235 1.00 0.00 C ATOM 62 C GLN A 5 -4.645 11.052 1.851 1.00 0.00 C ATOM 63 O GLN A 5 -5.411 10.840 0.931 1.00 0.00 O ATOM 64 CB GLN A 5 -4.152 12.380 3.922 1.00 0.00 C ATOM 65 CG GLN A 5 -4.849 13.675 4.349 1.00 0.00 C ATOM 66 CD GLN A 5 -3.799 14.730 4.701 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.618 14.446 4.721 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.183 15.945 4.983 1.00 0.00 N ATOM 0 H GLN A 5 -5.453 9.366 3.600 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.111 11.990 3.101 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.722 11.881 4.791 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.329 12.603 3.243 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.489 14.038 3.545 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.493 13.487 5.208 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.175 16.183 4.966 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.491 16.656 5.220 1.00 0.00 H new ATOM 77 N SER A 6 -3.353 10.955 1.687 1.00 0.00 N ATOM 78 CA SER A 6 -2.795 10.580 0.359 1.00 0.00 C ATOM 79 C SER A 6 -2.396 9.116 0.387 1.00 0.00 C ATOM 80 O SER A 6 -1.730 8.630 -0.508 1.00 0.00 O ATOM 81 CB SER A 6 -1.555 11.430 0.072 1.00 0.00 C ATOM 82 OG SER A 6 -1.575 12.585 0.900 1.00 0.00 O ATOM 0 H SER A 6 -2.660 11.120 2.417 1.00 0.00 H new ATOM 0 HA SER A 6 -3.543 10.749 -0.416 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.651 10.850 0.259 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.535 11.722 -0.978 1.00 0.00 H new ATOM 0 HG SER A 6 -0.718 13.055 0.827 1.00 0.00 H new ATOM 88 N CYS A 7 -2.771 8.403 1.416 1.00 0.00 N ATOM 89 CA CYS A 7 -2.370 6.978 1.485 1.00 0.00 C ATOM 90 C CYS A 7 -0.871 6.947 1.225 1.00 0.00 C ATOM 91 O CYS A 7 -0.330 6.000 0.690 1.00 0.00 O ATOM 92 CB CYS A 7 -3.095 6.213 0.388 1.00 0.00 C ATOM 93 SG CYS A 7 -3.702 4.638 1.030 1.00 0.00 S ATOM 0 H CYS A 7 -3.329 8.744 2.198 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.614 6.528 2.448 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.928 6.806 0.009 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.421 6.038 -0.451 1.00 0.00 H new ATOM 98 N THR A 8 -0.226 8.032 1.572 1.00 0.00 N ATOM 99 CA THR A 8 1.231 8.196 1.346 1.00 0.00 C ATOM 100 C THR A 8 1.948 6.855 1.279 1.00 0.00 C ATOM 101 O THR A 8 2.445 6.356 2.265 1.00 0.00 O ATOM 102 CB THR A 8 1.813 9.029 2.479 1.00 0.00 C ATOM 103 OG1 THR A 8 1.736 8.299 3.696 1.00 0.00 O ATOM 104 CG2 THR A 8 1.003 10.312 2.594 1.00 0.00 C ATOM 0 H THR A 8 -0.671 8.835 2.017 1.00 0.00 H new ATOM 0 HA THR A 8 1.376 8.695 0.388 1.00 0.00 H new ATOM 0 HB THR A 8 2.858 9.264 2.277 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.113 8.836 4.424 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.404 10.924 3.402 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.061 10.864 1.656 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.038 10.067 2.807 1.00 0.00 H new ATOM 112 N SER A 9 2.040 6.282 0.112 1.00 0.00 N ATOM 113 CA SER A 9 2.758 4.989 -0.020 1.00 0.00 C ATOM 114 C SER A 9 4.256 5.230 0.192 1.00 0.00 C ATOM 115 O SER A 9 5.049 4.314 0.165 1.00 0.00 O ATOM 116 CB SER A 9 2.519 4.410 -1.415 1.00 0.00 C ATOM 117 OG SER A 9 3.687 4.585 -2.208 1.00 0.00 O ATOM 0 H SER A 9 1.649 6.654 -0.754 1.00 0.00 H new ATOM 0 HA SER A 9 2.391 4.283 0.725 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.271 3.351 -1.343 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.670 4.905 -1.885 1.00 0.00 H new ATOM 0 HG SER A 9 3.716 5.503 -2.550 1.00 0.00 H new ATOM 123 N ILE A 10 4.649 6.460 0.405 1.00 0.00 N ATOM 124 CA ILE A 10 6.089 6.760 0.626 1.00 0.00 C ATOM 125 C ILE A 10 6.423 6.483 2.094 1.00 0.00 C ATOM 126 O ILE A 10 7.028 5.483 2.427 1.00 0.00 O ATOM 127 CB ILE A 10 6.328 8.238 0.290 1.00 0.00 C ATOM 128 CG1 ILE A 10 6.465 8.395 -1.233 1.00 0.00 C ATOM 129 CG2 ILE A 10 7.585 8.760 0.995 1.00 0.00 C ATOM 130 CD1 ILE A 10 7.917 8.179 -1.674 1.00 0.00 C ATOM 0 H ILE A 10 4.030 7.270 0.435 1.00 0.00 H new ATOM 0 HA ILE A 10 6.724 6.139 -0.006 1.00 0.00 H new ATOM 0 HB ILE A 10 5.479 8.825 0.641 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.817 7.678 -1.737 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.133 9.389 -1.532 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.735 9.810 0.742 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.465 8.660 2.074 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.450 8.182 0.671 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.990 8.295 -2.755 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.558 8.913 -1.186 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.237 7.175 -1.394 1.00 0.00 H new ATOM 142 N SER A 11 6.011 7.350 2.975 1.00 0.00 N ATOM 143 CA SER A 11 6.282 7.126 4.421 1.00 0.00 C ATOM 144 C SER A 11 5.133 6.302 5.001 1.00 0.00 C ATOM 145 O SER A 11 4.594 6.611 6.046 1.00 0.00 O ATOM 146 CB SER A 11 6.369 8.472 5.145 1.00 0.00 C ATOM 147 OG SER A 11 7.456 9.221 4.618 1.00 0.00 O ATOM 0 H SER A 11 5.498 8.204 2.756 1.00 0.00 H new ATOM 0 HA SER A 11 7.227 6.598 4.549 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.438 9.025 5.021 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.506 8.314 6.215 1.00 0.00 H new ATOM 0 HG SER A 11 7.513 10.084 5.079 1.00 0.00 H new ATOM 153 N SER A 12 4.757 5.252 4.321 1.00 0.00 N ATOM 154 CA SER A 12 3.646 4.396 4.809 1.00 0.00 C ATOM 155 C SER A 12 3.720 3.030 4.126 1.00 0.00 C ATOM 156 O SER A 12 3.316 2.033 4.691 1.00 0.00 O ATOM 157 CB SER A 12 2.298 5.052 4.498 1.00 0.00 C ATOM 158 OG SER A 12 1.737 4.450 3.338 1.00 0.00 O ATOM 0 H SER A 12 5.178 4.951 3.442 1.00 0.00 H new ATOM 0 HA SER A 12 3.739 4.273 5.888 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.621 4.937 5.345 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.430 6.122 4.338 1.00 0.00 H new ATOM 0 HG SER A 12 2.009 4.955 2.543 1.00 0.00 H new ATOM 164 N LEU A 13 4.227 2.949 2.914 1.00 0.00 N ATOM 165 CA LEU A 13 4.290 1.609 2.286 1.00 0.00 C ATOM 166 C LEU A 13 5.326 0.784 3.036 1.00 0.00 C ATOM 167 O LEU A 13 5.340 -0.434 2.968 1.00 0.00 O ATOM 168 CB LEU A 13 4.580 1.676 0.768 1.00 0.00 C ATOM 169 CG LEU A 13 6.064 1.920 0.425 1.00 0.00 C ATOM 170 CD1 LEU A 13 6.962 0.819 0.988 1.00 0.00 C ATOM 171 CD2 LEU A 13 6.200 1.903 -1.097 1.00 0.00 C ATOM 0 H LEU A 13 4.584 3.727 2.359 1.00 0.00 H new ATOM 0 HA LEU A 13 3.314 1.129 2.362 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.259 0.743 0.305 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.980 2.473 0.328 1.00 0.00 H new ATOM 0 HG LEU A 13 6.369 2.872 0.859 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.000 1.026 0.726 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.861 0.787 2.073 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.666 -0.142 0.568 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.241 2.073 -1.371 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.877 0.935 -1.480 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.578 2.689 -1.527 1.00 0.00 H new ATOM 183 N TYR A 14 6.171 1.426 3.800 1.00 0.00 N ATOM 184 CA TYR A 14 7.147 0.647 4.598 1.00 0.00 C ATOM 185 C TYR A 14 6.301 -0.334 5.393 1.00 0.00 C ATOM 186 O TYR A 14 6.655 -1.477 5.612 1.00 0.00 O ATOM 187 CB TYR A 14 7.910 1.581 5.545 1.00 0.00 C ATOM 188 CG TYR A 14 9.133 0.879 6.089 1.00 0.00 C ATOM 189 CD1 TYR A 14 10.199 0.563 5.237 1.00 0.00 C ATOM 190 CD2 TYR A 14 9.203 0.550 7.450 1.00 0.00 C ATOM 191 CE1 TYR A 14 11.335 -0.083 5.745 1.00 0.00 C ATOM 192 CE2 TYR A 14 10.338 -0.095 7.958 1.00 0.00 C ATOM 193 CZ TYR A 14 11.404 -0.412 7.106 1.00 0.00 C ATOM 194 OH TYR A 14 12.523 -1.046 7.608 1.00 0.00 O ATOM 0 H TYR A 14 6.224 2.440 3.902 1.00 0.00 H new ATOM 0 HA TYR A 14 7.887 0.142 3.977 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.206 2.487 5.016 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.262 1.889 6.366 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.146 0.817 4.189 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.381 0.794 8.107 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.157 -0.327 5.088 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.391 -0.348 9.007 1.00 0.00 H new ATOM 0 HH TYR A 14 12.408 -1.200 8.569 1.00 0.00 H new ATOM 204 N GLN A 15 5.141 0.126 5.773 1.00 0.00 N ATOM 205 CA GLN A 15 4.181 -0.735 6.513 1.00 0.00 C ATOM 206 C GLN A 15 3.568 -1.724 5.523 1.00 0.00 C ATOM 207 O GLN A 15 3.258 -2.841 5.863 1.00 0.00 O ATOM 208 CB GLN A 15 3.082 0.133 7.125 1.00 0.00 C ATOM 209 CG GLN A 15 3.181 0.084 8.652 1.00 0.00 C ATOM 210 CD GLN A 15 1.808 0.368 9.264 1.00 0.00 C ATOM 211 OE1 GLN A 15 0.792 0.076 8.667 1.00 0.00 O ATOM 212 NE2 GLN A 15 1.735 0.929 10.440 1.00 0.00 N ATOM 0 H GLN A 15 4.815 1.077 5.599 1.00 0.00 H new ATOM 0 HA GLN A 15 4.691 -1.272 7.313 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.180 1.161 6.777 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.103 -0.221 6.802 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.538 -0.895 8.972 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.906 0.818 9.003 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.588 1.174 10.942 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.825 1.122 10.857 1.00 0.00 H new ATOM 221 N LEU A 16 3.407 -1.305 4.295 1.00 0.00 N ATOM 222 CA LEU A 16 2.837 -2.199 3.231 1.00 0.00 C ATOM 223 C LEU A 16 3.588 -3.533 3.210 1.00 0.00 C ATOM 224 O LEU A 16 3.118 -4.506 2.657 1.00 0.00 O ATOM 225 CB LEU A 16 2.996 -1.531 1.861 1.00 0.00 C ATOM 226 CG LEU A 16 1.761 -1.772 0.987 1.00 0.00 C ATOM 227 CD1 LEU A 16 0.550 -1.044 1.557 1.00 0.00 C ATOM 228 CD2 LEU A 16 2.027 -1.220 -0.409 1.00 0.00 C ATOM 0 H LEU A 16 3.649 -0.367 3.975 1.00 0.00 H new ATOM 0 HA LEU A 16 1.783 -2.372 3.447 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.151 -0.460 1.990 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.882 -1.923 1.362 1.00 0.00 H new ATOM 0 HG LEU A 16 1.561 -2.843 0.956 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.317 -1.228 0.922 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.346 -1.409 2.564 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.753 0.026 1.593 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.153 -1.387 -1.039 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.229 -0.151 -0.345 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.889 -1.727 -0.843 1.00 0.00 H new ATOM 240 N GLU A 17 4.757 -3.590 3.792 1.00 0.00 N ATOM 241 CA GLU A 17 5.527 -4.873 3.786 1.00 0.00 C ATOM 242 C GLU A 17 4.841 -5.911 4.686 1.00 0.00 C ATOM 243 O GLU A 17 5.293 -7.033 4.809 1.00 0.00 O ATOM 244 CB GLU A 17 6.949 -4.621 4.289 1.00 0.00 C ATOM 245 CG GLU A 17 7.932 -5.473 3.484 1.00 0.00 C ATOM 246 CD GLU A 17 8.899 -4.562 2.725 1.00 0.00 C ATOM 247 OE1 GLU A 17 9.085 -3.436 3.157 1.00 0.00 O ATOM 248 OE2 GLU A 17 9.438 -5.006 1.724 1.00 0.00 O ATOM 0 H GLU A 17 5.211 -2.811 4.269 1.00 0.00 H new ATOM 0 HA GLU A 17 5.562 -5.257 2.767 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.200 -3.565 4.189 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.021 -4.867 5.348 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.486 -6.134 4.150 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.390 -6.108 2.784 1.00 0.00 H new ATOM 255 N ASN A 18 3.747 -5.553 5.298 1.00 0.00 N ATOM 256 CA ASN A 18 3.016 -6.511 6.169 1.00 0.00 C ATOM 257 C ASN A 18 1.625 -6.729 5.591 1.00 0.00 C ATOM 258 O ASN A 18 0.749 -7.285 6.224 1.00 0.00 O ATOM 259 CB ASN A 18 2.906 -5.949 7.587 1.00 0.00 C ATOM 260 CG ASN A 18 4.007 -6.549 8.461 1.00 0.00 C ATOM 261 OD1 ASN A 18 4.906 -7.199 7.966 1.00 0.00 O ATOM 262 ND2 ASN A 18 3.975 -6.358 9.751 1.00 0.00 N ATOM 0 H ASN A 18 3.325 -4.627 5.230 1.00 0.00 H new ATOM 0 HA ASN A 18 3.555 -7.458 6.211 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.995 -4.863 7.567 1.00 0.00 H new ATOM 0 HB3 ASN A 18 1.927 -6.181 8.007 1.00 0.00 H new ATOM 0 HD21 ASN A 18 4.705 -6.754 10.343 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.220 -5.812 10.167 1.00 0.00 H new ATOM 269 N TYR A 19 1.423 -6.286 4.388 1.00 0.00 N ATOM 270 CA TYR A 19 0.109 -6.442 3.736 1.00 0.00 C ATOM 271 C TYR A 19 0.136 -7.705 2.872 1.00 0.00 C ATOM 272 O TYR A 19 -0.881 -8.164 2.386 1.00 0.00 O ATOM 273 CB TYR A 19 -0.133 -5.218 2.860 1.00 0.00 C ATOM 274 CG TYR A 19 -0.314 -3.985 3.719 1.00 0.00 C ATOM 275 CD1 TYR A 19 0.569 -3.694 4.780 1.00 0.00 C ATOM 276 CD2 TYR A 19 -1.373 -3.120 3.442 1.00 0.00 C ATOM 277 CE1 TYR A 19 0.377 -2.538 5.549 1.00 0.00 C ATOM 278 CE2 TYR A 19 -1.563 -1.966 4.211 1.00 0.00 C ATOM 279 CZ TYR A 19 -0.688 -1.675 5.264 1.00 0.00 C ATOM 280 OH TYR A 19 -0.876 -0.537 6.022 1.00 0.00 O ATOM 0 H TYR A 19 2.128 -5.814 3.822 1.00 0.00 H new ATOM 0 HA TYR A 19 -0.687 -6.531 4.476 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.708 -5.076 2.181 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.018 -5.373 2.243 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.391 -4.360 4.999 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.050 -3.342 2.630 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.051 -2.313 6.362 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.385 -1.300 3.992 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.242 -0.533 6.769 1.00 0.00 H new ATOM 290 N CYS A 20 1.300 -8.274 2.684 1.00 0.00 N ATOM 291 CA CYS A 20 1.392 -9.517 1.853 1.00 0.00 C ATOM 292 C CYS A 20 0.701 -10.659 2.598 1.00 0.00 C ATOM 293 O CYS A 20 1.243 -11.223 3.528 1.00 0.00 O ATOM 294 CB CYS A 20 2.855 -9.934 1.557 1.00 0.00 C ATOM 295 SG CYS A 20 4.066 -8.858 2.375 1.00 0.00 S ATOM 0 H CYS A 20 2.184 -7.937 3.065 1.00 0.00 H new ATOM 0 HA CYS A 20 0.909 -9.308 0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.009 -10.962 1.884 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.024 -9.913 0.480 1.00 0.00 H new ATOM 300 N ASN A 21 -0.493 -11.007 2.199 1.00 0.00 N ATOM 301 CA ASN A 21 -1.214 -12.114 2.888 1.00 0.00 C ATOM 302 C ASN A 21 -1.304 -11.810 4.384 1.00 0.00 C ATOM 303 O ASN A 21 -1.331 -10.639 4.729 1.00 0.00 O ATOM 304 CB ASN A 21 -0.454 -13.425 2.676 1.00 0.00 C ATOM 305 CG ASN A 21 -0.370 -13.729 1.179 1.00 0.00 C ATOM 306 OD1 ASN A 21 -1.367 -14.020 0.549 1.00 0.00 O ATOM 307 ND2 ASN A 21 0.787 -13.673 0.578 1.00 0.00 N ATOM 308 OXT ASN A 21 -1.345 -12.750 5.160 1.00 0.00 O ATOM 0 H ASN A 21 -0.999 -10.573 1.427 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.219 -12.207 2.477 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.548 -13.350 3.100 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.960 -14.239 3.196 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.854 -13.873 -0.420 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.625 -13.429 1.106 1.00 0.00 H new ATOM 316 N PHE B 1 8.233 3.321 -3.839 1.00 0.00 N ATOM 317 CA PHE B 1 9.280 3.970 -3.000 1.00 0.00 C ATOM 318 C PHE B 1 9.519 5.397 -3.500 1.00 0.00 C ATOM 319 O PHE B 1 10.543 5.995 -3.231 1.00 0.00 O ATOM 320 CB PHE B 1 10.582 3.170 -3.102 1.00 0.00 C ATOM 321 CG PHE B 1 10.712 2.252 -1.908 1.00 0.00 C ATOM 322 CD1 PHE B 1 9.955 1.074 -1.844 1.00 0.00 C ATOM 323 CD2 PHE B 1 11.591 2.577 -0.866 1.00 0.00 C ATOM 324 CE1 PHE B 1 10.078 0.222 -0.738 1.00 0.00 C ATOM 325 CE2 PHE B 1 11.713 1.724 0.240 1.00 0.00 C ATOM 326 CZ PHE B 1 10.957 0.547 0.304 1.00 0.00 C ATOM 0 H1 PHE B 1 8.200 2.303 -3.627 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.308 3.748 -3.632 1.00 0.00 H new ATOM 0 H3 PHE B 1 8.460 3.458 -4.845 1.00 0.00 H new ATOM 0 HA PHE B 1 8.950 3.998 -1.962 1.00 0.00 H new ATOM 0 HB2 PHE B 1 10.591 2.587 -4.023 1.00 0.00 H new ATOM 0 HB3 PHE B 1 11.434 3.848 -3.146 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.277 0.823 -2.647 1.00 0.00 H new ATOM 0 HD2 PHE B 1 12.174 3.485 -0.915 1.00 0.00 H new ATOM 0 HE1 PHE B 1 9.495 -0.686 -0.689 1.00 0.00 H new ATOM 0 HE2 PHE B 1 12.390 1.975 1.043 1.00 0.00 H new ATOM 0 HZ PHE B 1 11.051 -0.110 1.156 1.00 0.00 H new ATOM 338 N VAL B 2 8.584 5.949 -4.228 1.00 0.00 N ATOM 339 CA VAL B 2 8.766 7.336 -4.745 1.00 0.00 C ATOM 340 C VAL B 2 7.403 7.946 -5.088 1.00 0.00 C ATOM 341 O VAL B 2 6.538 7.286 -5.631 1.00 0.00 O ATOM 342 CB VAL B 2 9.629 7.297 -6.007 1.00 0.00 C ATOM 343 CG1 VAL B 2 11.100 7.148 -5.616 1.00 0.00 C ATOM 344 CG2 VAL B 2 9.206 6.106 -6.868 1.00 0.00 C ATOM 0 H VAL B 2 7.705 5.500 -4.486 1.00 0.00 H new ATOM 0 HA VAL B 2 9.253 7.942 -3.981 1.00 0.00 H new ATOM 0 HB VAL B 2 9.498 8.221 -6.570 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.715 7.120 -6.516 1.00 0.00 H new ATOM 0 HG12 VAL B 2 11.400 7.994 -4.998 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.236 6.223 -5.055 1.00 0.00 H new ATOM 0 HG21 VAL B 2 9.818 6.073 -7.769 1.00 0.00 H new ATOM 0 HG22 VAL B 2 9.341 5.183 -6.304 1.00 0.00 H new ATOM 0 HG23 VAL B 2 8.157 6.212 -7.145 1.00 0.00 H new ATOM 354 N ASN B 3 7.216 9.205 -4.785 1.00 0.00 N ATOM 355 CA ASN B 3 5.920 9.882 -5.100 1.00 0.00 C ATOM 356 C ASN B 3 4.877 9.571 -4.021 1.00 0.00 C ATOM 357 O ASN B 3 4.925 8.549 -3.368 1.00 0.00 O ATOM 358 CB ASN B 3 5.409 9.406 -6.460 1.00 0.00 C ATOM 359 CG ASN B 3 4.986 10.614 -7.298 1.00 0.00 C ATOM 360 OD1 ASN B 3 5.554 11.681 -7.178 1.00 0.00 O ATOM 361 ND2 ASN B 3 4.004 10.489 -8.148 1.00 0.00 N ATOM 0 H ASN B 3 7.910 9.798 -4.330 1.00 0.00 H new ATOM 0 HA ASN B 3 6.085 10.959 -5.128 1.00 0.00 H new ATOM 0 HB2 ASN B 3 6.188 8.846 -6.977 1.00 0.00 H new ATOM 0 HB3 ASN B 3 4.565 8.729 -6.327 1.00 0.00 H new ATOM 0 HD21 ASN B 3 3.713 11.287 -8.712 1.00 0.00 H new ATOM 0 HD22 ASN B 3 3.527 9.593 -8.248 1.00 0.00 H new ATOM 368 N GLN B 4 3.936 10.458 -3.832 1.00 0.00 N ATOM 369 CA GLN B 4 2.881 10.245 -2.797 1.00 0.00 C ATOM 370 C GLN B 4 1.515 10.104 -3.496 1.00 0.00 C ATOM 371 O GLN B 4 1.425 10.226 -4.701 1.00 0.00 O ATOM 372 CB GLN B 4 2.903 11.453 -1.850 1.00 0.00 C ATOM 373 CG GLN B 4 1.645 11.491 -0.984 1.00 0.00 C ATOM 374 CD GLN B 4 1.773 12.594 0.070 1.00 0.00 C ATOM 375 OE1 GLN B 4 0.955 12.690 0.962 1.00 0.00 O ATOM 376 NE2 GLN B 4 2.771 13.439 0.012 1.00 0.00 N ATOM 0 H GLN B 4 3.852 11.329 -4.355 1.00 0.00 H new ATOM 0 HA GLN B 4 3.061 9.336 -2.222 1.00 0.00 H new ATOM 0 HB2 GLN B 4 3.786 11.405 -1.213 1.00 0.00 H new ATOM 0 HB3 GLN B 4 2.978 12.373 -2.430 1.00 0.00 H new ATOM 0 HG2 GLN B 4 0.769 11.671 -1.607 1.00 0.00 H new ATOM 0 HG3 GLN B 4 1.498 10.526 -0.498 1.00 0.00 H new ATOM 0 HE21 GLN B 4 3.461 13.363 -0.735 1.00 0.00 H new ATOM 0 HE22 GLN B 4 2.859 14.174 0.714 1.00 0.00 H new ATOM 385 N HIS B 5 0.457 9.817 -2.768 1.00 0.00 N ATOM 386 CA HIS B 5 -0.876 9.639 -3.418 1.00 0.00 C ATOM 387 C HIS B 5 -0.877 8.288 -4.134 1.00 0.00 C ATOM 388 O HIS B 5 -0.334 8.150 -5.212 1.00 0.00 O ATOM 389 CB HIS B 5 -1.139 10.756 -4.437 1.00 0.00 C ATOM 390 CG HIS B 5 -0.851 12.100 -3.822 1.00 0.00 C ATOM 391 ND1 HIS B 5 0.440 12.530 -3.601 1.00 0.00 N ATOM 392 CD2 HIS B 5 -1.692 13.096 -3.407 1.00 0.00 C ATOM 393 CE1 HIS B 5 0.349 13.756 -3.066 1.00 0.00 C ATOM 394 NE2 HIS B 5 -0.935 14.144 -2.928 1.00 0.00 N ATOM 0 H HIS B 5 0.464 9.700 -1.755 1.00 0.00 H new ATOM 0 HA HIS B 5 -1.659 9.679 -2.661 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -0.514 10.609 -5.318 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -2.175 10.716 -4.772 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -2.771 13.066 -3.448 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.199 14.358 -2.781 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -1.275 15.028 -2.549 1.00 0.00 H new ATOM 402 N LEU B 6 -1.459 7.281 -3.538 1.00 0.00 N ATOM 403 CA LEU B 6 -1.459 5.939 -4.189 1.00 0.00 C ATOM 404 C LEU B 6 -2.762 5.194 -3.871 1.00 0.00 C ATOM 405 O LEU B 6 -3.631 5.067 -4.712 1.00 0.00 O ATOM 406 CB LEU B 6 -0.264 5.143 -3.657 1.00 0.00 C ATOM 407 CG LEU B 6 0.980 5.475 -4.488 1.00 0.00 C ATOM 408 CD1 LEU B 6 1.585 6.792 -3.995 1.00 0.00 C ATOM 409 CD2 LEU B 6 2.010 4.353 -4.336 1.00 0.00 C ATOM 0 H LEU B 6 -1.931 7.329 -2.635 1.00 0.00 H new ATOM 0 HA LEU B 6 -1.384 6.054 -5.270 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -0.090 5.385 -2.609 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.474 4.075 -3.707 1.00 0.00 H new ATOM 0 HG LEU B 6 0.701 5.572 -5.537 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.470 7.029 -4.585 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.852 7.592 -4.102 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.864 6.694 -2.946 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.895 4.589 -4.927 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.290 4.255 -3.287 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.580 3.414 -4.686 1.00 0.00 H new ATOM 421 N CYS B 7 -2.868 4.705 -2.662 1.00 0.00 N ATOM 422 CA CYS B 7 -4.081 3.949 -2.187 1.00 0.00 C ATOM 423 C CYS B 7 -4.748 3.119 -3.287 1.00 0.00 C ATOM 424 O CYS B 7 -4.354 3.118 -4.423 1.00 0.00 O ATOM 425 CB CYS B 7 -5.101 4.926 -1.609 1.00 0.00 C ATOM 426 SG CYS B 7 -5.471 4.422 0.087 1.00 0.00 S ATOM 0 H CYS B 7 -2.139 4.799 -1.955 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.734 3.251 -1.425 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.706 5.942 -1.626 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -6.009 4.927 -2.212 1.00 0.00 H new ATOM 431 N GLY B 8 -5.775 2.398 -2.926 1.00 0.00 N ATOM 432 CA GLY B 8 -6.502 1.553 -3.916 1.00 0.00 C ATOM 433 C GLY B 8 -5.541 0.977 -4.959 1.00 0.00 C ATOM 434 O GLY B 8 -4.670 0.189 -4.654 1.00 0.00 O ATOM 0 H GLY B 8 -6.145 2.358 -1.976 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -7.013 0.740 -3.400 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.269 2.147 -4.413 1.00 0.00 H new ATOM 438 N SER B 9 -5.725 1.352 -6.192 1.00 0.00 N ATOM 439 CA SER B 9 -4.876 0.828 -7.296 1.00 0.00 C ATOM 440 C SER B 9 -3.389 1.008 -7.021 1.00 0.00 C ATOM 441 O SER B 9 -2.606 0.150 -7.345 1.00 0.00 O ATOM 442 CB SER B 9 -5.237 1.541 -8.598 1.00 0.00 C ATOM 443 OG SER B 9 -6.634 1.419 -8.830 1.00 0.00 O ATOM 0 H SER B 9 -6.443 2.013 -6.487 1.00 0.00 H new ATOM 0 HA SER B 9 -5.070 -0.242 -7.376 1.00 0.00 H new ATOM 0 HB2 SER B 9 -4.957 2.593 -8.539 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.680 1.109 -9.429 1.00 0.00 H new ATOM 0 HG SER B 9 -6.868 1.877 -9.664 1.00 0.00 H new ATOM 449 N ASP B 10 -2.959 2.094 -6.468 1.00 0.00 N ATOM 450 CA ASP B 10 -1.492 2.206 -6.253 1.00 0.00 C ATOM 451 C ASP B 10 -1.090 1.418 -5.002 1.00 0.00 C ATOM 452 O ASP B 10 -0.068 0.777 -4.983 1.00 0.00 O ATOM 453 CB ASP B 10 -1.071 3.666 -6.141 1.00 0.00 C ATOM 454 CG ASP B 10 -0.708 4.195 -7.529 1.00 0.00 C ATOM 455 OD1 ASP B 10 0.237 3.683 -8.107 1.00 0.00 O ATOM 456 OD2 ASP B 10 -1.379 5.102 -7.990 1.00 0.00 O ATOM 0 H ASP B 10 -3.528 2.884 -6.164 1.00 0.00 H new ATOM 0 HA ASP B 10 -0.975 1.781 -7.113 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -1.880 4.258 -5.714 1.00 0.00 H new ATOM 0 HB3 ASP B 10 -0.218 3.760 -5.469 1.00 0.00 H new ATOM 461 N LEU B 11 -1.890 1.409 -3.975 1.00 0.00 N ATOM 462 CA LEU B 11 -1.517 0.596 -2.779 1.00 0.00 C ATOM 463 C LEU B 11 -1.674 -0.876 -3.146 1.00 0.00 C ATOM 464 O LEU B 11 -1.201 -1.743 -2.452 1.00 0.00 O ATOM 465 CB LEU B 11 -2.448 0.923 -1.594 1.00 0.00 C ATOM 466 CG LEU B 11 -1.795 1.861 -0.546 1.00 0.00 C ATOM 467 CD1 LEU B 11 -1.903 1.210 0.833 1.00 0.00 C ATOM 468 CD2 LEU B 11 -0.316 2.129 -0.848 1.00 0.00 C ATOM 0 H LEU B 11 -2.771 1.918 -3.908 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.491 0.820 -2.486 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -3.358 1.389 -1.973 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.745 -0.006 -1.106 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.322 2.815 -0.579 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.447 1.861 1.579 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.953 1.054 1.081 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.386 0.250 0.824 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.097 2.791 -0.086 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.232 1.187 -0.846 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.224 2.600 -1.827 1.00 0.00 H new ATOM 480 N VAL B 12 -2.336 -1.160 -4.235 1.00 0.00 N ATOM 481 CA VAL B 12 -2.530 -2.577 -4.644 1.00 0.00 C ATOM 482 C VAL B 12 -1.431 -2.982 -5.637 1.00 0.00 C ATOM 483 O VAL B 12 -0.634 -3.859 -5.367 1.00 0.00 O ATOM 484 CB VAL B 12 -3.916 -2.696 -5.292 1.00 0.00 C ATOM 485 CG1 VAL B 12 -3.975 -3.916 -6.214 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.972 -2.847 -4.195 1.00 0.00 C ATOM 0 H VAL B 12 -2.751 -0.468 -4.859 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.468 -3.241 -3.782 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.107 -1.799 -5.880 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.965 -3.984 -6.664 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.225 -3.815 -6.999 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.776 -4.819 -5.636 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.959 -2.932 -4.649 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.763 -3.743 -3.610 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.947 -1.974 -3.543 1.00 0.00 H new ATOM 496 N GLU B 13 -1.373 -2.348 -6.776 1.00 0.00 N ATOM 497 CA GLU B 13 -0.318 -2.697 -7.768 1.00 0.00 C ATOM 498 C GLU B 13 1.041 -2.442 -7.130 1.00 0.00 C ATOM 499 O GLU B 13 1.981 -3.203 -7.287 1.00 0.00 O ATOM 500 CB GLU B 13 -0.474 -1.830 -9.019 1.00 0.00 C ATOM 501 CG GLU B 13 -0.842 -2.715 -10.214 1.00 0.00 C ATOM 502 CD GLU B 13 -1.334 -1.841 -11.369 1.00 0.00 C ATOM 503 OE1 GLU B 13 -0.978 -0.675 -11.398 1.00 0.00 O ATOM 504 OE2 GLU B 13 -2.058 -2.355 -12.206 1.00 0.00 O ATOM 0 H GLU B 13 -2.010 -1.604 -7.062 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.407 -3.744 -8.057 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.247 -1.078 -8.859 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.454 -1.295 -9.221 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.024 -3.297 -10.529 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.617 -3.426 -9.928 1.00 0.00 H new ATOM 511 N ALA B 14 1.143 -1.384 -6.387 1.00 0.00 N ATOM 512 CA ALA B 14 2.426 -1.090 -5.710 1.00 0.00 C ATOM 513 C ALA B 14 2.644 -2.161 -4.656 1.00 0.00 C ATOM 514 O ALA B 14 3.758 -2.561 -4.383 1.00 0.00 O ATOM 515 CB ALA B 14 2.384 0.290 -5.051 1.00 0.00 C ATOM 0 H ALA B 14 0.395 -0.711 -6.219 1.00 0.00 H new ATOM 0 HA ALA B 14 3.241 -1.088 -6.434 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.336 0.487 -4.559 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.204 1.051 -5.811 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.582 0.317 -4.313 1.00 0.00 H new ATOM 521 N LEU B 15 1.585 -2.654 -4.071 1.00 0.00 N ATOM 522 CA LEU B 15 1.767 -3.720 -3.059 1.00 0.00 C ATOM 523 C LEU B 15 2.345 -4.947 -3.754 1.00 0.00 C ATOM 524 O LEU B 15 2.902 -5.825 -3.134 1.00 0.00 O ATOM 525 CB LEU B 15 0.446 -4.100 -2.413 1.00 0.00 C ATOM 526 CG LEU B 15 0.606 -4.000 -0.900 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.402 -3.005 -0.328 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.382 -5.371 -0.288 1.00 0.00 C ATOM 0 H LEU B 15 0.622 -2.368 -4.249 1.00 0.00 H new ATOM 0 HA LEU B 15 2.436 -3.354 -2.280 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.349 -3.437 -2.755 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.161 -5.113 -2.699 1.00 0.00 H new ATOM 0 HG LEU B 15 1.611 -3.650 -0.664 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -0.278 -2.942 0.753 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.235 -2.023 -0.770 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.414 -3.339 -0.558 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.495 -5.309 0.794 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.623 -5.717 -0.529 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.113 -6.072 -0.689 1.00 0.00 H new ATOM 540 N TYR B 16 2.215 -5.007 -5.048 1.00 0.00 N ATOM 541 CA TYR B 16 2.768 -6.163 -5.797 1.00 0.00 C ATOM 542 C TYR B 16 4.282 -5.965 -5.885 1.00 0.00 C ATOM 543 O TYR B 16 5.048 -6.908 -5.912 1.00 0.00 O ATOM 544 CB TYR B 16 2.122 -6.210 -7.197 1.00 0.00 C ATOM 545 CG TYR B 16 3.159 -6.479 -8.267 1.00 0.00 C ATOM 546 CD1 TYR B 16 3.871 -7.685 -8.265 1.00 0.00 C ATOM 547 CD2 TYR B 16 3.408 -5.518 -9.255 1.00 0.00 C ATOM 548 CE1 TYR B 16 4.833 -7.931 -9.254 1.00 0.00 C ATOM 549 CE2 TYR B 16 4.369 -5.764 -10.243 1.00 0.00 C ATOM 550 CZ TYR B 16 5.081 -6.970 -10.243 1.00 0.00 C ATOM 551 OH TYR B 16 6.028 -7.211 -11.216 1.00 0.00 O ATOM 0 H TYR B 16 1.748 -4.303 -5.619 1.00 0.00 H new ATOM 0 HA TYR B 16 2.554 -7.109 -5.300 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.358 -6.987 -7.223 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.621 -5.264 -7.402 1.00 0.00 H new ATOM 0 HD1 TYR B 16 3.679 -8.425 -7.502 1.00 0.00 H new ATOM 0 HD2 TYR B 16 2.859 -4.588 -9.255 1.00 0.00 H new ATOM 0 HE1 TYR B 16 5.383 -8.861 -9.254 1.00 0.00 H new ATOM 0 HE2 TYR B 16 4.561 -5.024 -11.005 1.00 0.00 H new ATOM 0 HH TYR B 16 6.075 -6.444 -11.824 1.00 0.00 H new ATOM 561 N LEU B 17 4.712 -4.732 -5.917 1.00 0.00 N ATOM 562 CA LEU B 17 6.173 -4.450 -5.989 1.00 0.00 C ATOM 563 C LEU B 17 6.709 -4.152 -4.582 1.00 0.00 C ATOM 564 O LEU B 17 7.881 -3.892 -4.397 1.00 0.00 O ATOM 565 CB LEU B 17 6.414 -3.241 -6.894 1.00 0.00 C ATOM 566 CG LEU B 17 7.790 -3.361 -7.550 1.00 0.00 C ATOM 567 CD1 LEU B 17 7.643 -3.223 -9.066 1.00 0.00 C ATOM 568 CD2 LEU B 17 8.702 -2.251 -7.023 1.00 0.00 C ATOM 0 H LEU B 17 4.112 -3.907 -5.896 1.00 0.00 H new ATOM 0 HA LEU B 17 6.690 -5.318 -6.397 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.639 -3.185 -7.658 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.356 -2.321 -6.313 1.00 0.00 H new ATOM 0 HG LEU B 17 8.225 -4.332 -7.313 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.623 -3.308 -9.536 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.991 -4.011 -9.442 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.211 -2.251 -9.303 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.684 -2.335 -7.489 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.268 -1.280 -7.262 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.804 -2.347 -5.942 1.00 0.00 H new ATOM 580 N VAL B 18 5.860 -4.191 -3.588 1.00 0.00 N ATOM 581 CA VAL B 18 6.321 -3.914 -2.194 1.00 0.00 C ATOM 582 C VAL B 18 6.395 -5.224 -1.420 1.00 0.00 C ATOM 583 O VAL B 18 7.318 -5.485 -0.675 1.00 0.00 O ATOM 584 CB VAL B 18 5.322 -2.972 -1.502 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.162 -3.756 -0.897 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.015 -2.238 -0.370 1.00 0.00 C ATOM 0 H VAL B 18 4.867 -4.403 -3.681 1.00 0.00 H new ATOM 0 HA VAL B 18 7.305 -3.446 -2.221 1.00 0.00 H new ATOM 0 HB VAL B 18 4.947 -2.276 -2.252 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.470 -3.067 -0.414 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.641 -4.301 -1.684 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.545 -4.462 -0.160 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.305 -1.571 0.119 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.393 -2.960 0.354 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.845 -1.655 -0.769 1.00 0.00 H new ATOM 596 N CYS B 19 5.397 -6.028 -1.591 1.00 0.00 N ATOM 597 CA CYS B 19 5.327 -7.325 -0.876 1.00 0.00 C ATOM 598 C CYS B 19 5.650 -8.467 -1.845 1.00 0.00 C ATOM 599 O CYS B 19 6.637 -9.161 -1.699 1.00 0.00 O ATOM 600 CB CYS B 19 3.912 -7.506 -0.330 1.00 0.00 C ATOM 601 SG CYS B 19 3.884 -7.083 1.430 1.00 0.00 S ATOM 0 H CYS B 19 4.608 -5.840 -2.209 1.00 0.00 H new ATOM 0 HA CYS B 19 6.048 -7.337 -0.059 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.216 -6.872 -0.878 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.585 -8.536 -0.472 1.00 0.00 H new ATOM 606 N GLY B 20 4.820 -8.662 -2.835 1.00 0.00 N ATOM 607 CA GLY B 20 5.068 -9.754 -3.821 1.00 0.00 C ATOM 608 C GLY B 20 5.232 -11.087 -3.093 1.00 0.00 C ATOM 609 O GLY B 20 5.754 -12.040 -3.637 1.00 0.00 O ATOM 0 H GLY B 20 3.979 -8.111 -3.004 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.238 -9.815 -4.526 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.964 -9.535 -4.402 1.00 0.00 H new ATOM 613 N GLU B 21 4.789 -11.168 -1.871 1.00 0.00 N ATOM 614 CA GLU B 21 4.920 -12.447 -1.120 1.00 0.00 C ATOM 615 C GLU B 21 4.185 -13.551 -1.876 1.00 0.00 C ATOM 616 O GLU B 21 4.724 -14.609 -2.133 1.00 0.00 O ATOM 617 CB GLU B 21 4.314 -12.283 0.277 1.00 0.00 C ATOM 618 CG GLU B 21 4.923 -13.318 1.225 1.00 0.00 C ATOM 619 CD GLU B 21 5.344 -12.634 2.528 1.00 0.00 C ATOM 620 OE1 GLU B 21 4.629 -11.747 2.966 1.00 0.00 O ATOM 621 OE2 GLU B 21 6.373 -13.008 3.065 1.00 0.00 O ATOM 0 H GLU B 21 4.343 -10.406 -1.360 1.00 0.00 H new ATOM 0 HA GLU B 21 5.973 -12.712 -1.025 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.503 -11.277 0.651 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.232 -12.408 0.232 1.00 0.00 H new ATOM 0 HG2 GLU B 21 4.199 -14.106 1.433 1.00 0.00 H new ATOM 0 HG3 GLU B 21 5.785 -13.793 0.756 1.00 0.00 H new ATOM 628 N ARG B 22 2.961 -13.298 -2.236 1.00 0.00 N ATOM 629 CA ARG B 22 2.157 -14.311 -2.986 1.00 0.00 C ATOM 630 C ARG B 22 0.666 -14.009 -2.808 1.00 0.00 C ATOM 631 O ARG B 22 -0.146 -14.904 -2.686 1.00 0.00 O ATOM 632 CB ARG B 22 2.451 -15.716 -2.451 1.00 0.00 C ATOM 633 CG ARG B 22 3.272 -16.496 -3.481 1.00 0.00 C ATOM 634 CD ARG B 22 2.360 -17.467 -4.233 1.00 0.00 C ATOM 635 NE ARG B 22 1.873 -18.517 -3.296 1.00 0.00 N ATOM 636 CZ ARG B 22 0.624 -18.527 -2.924 1.00 0.00 C ATOM 637 NH1 ARG B 22 -0.323 -18.411 -3.815 1.00 0.00 N ATOM 638 NH2 ARG B 22 0.321 -18.652 -1.660 1.00 0.00 N ATOM 0 H ARG B 22 2.473 -12.423 -2.042 1.00 0.00 H new ATOM 0 HA ARG B 22 2.423 -14.265 -4.042 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.997 -15.651 -1.510 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.518 -16.240 -2.243 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.744 -15.808 -4.182 1.00 0.00 H new ATOM 0 HG3 ARG B 22 4.073 -17.044 -2.984 1.00 0.00 H new ATOM 0 HD2 ARG B 22 1.516 -16.929 -4.664 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.902 -17.926 -5.060 1.00 0.00 H new ATOM 0 HE ARG B 22 2.516 -19.227 -2.946 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -0.085 -18.313 -4.802 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -1.301 -18.419 -3.524 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.062 -18.742 -0.964 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -0.656 -18.660 -1.368 1.00 0.00 H new ATOM 652 N GLY B 23 0.299 -12.757 -2.789 1.00 0.00 N ATOM 653 CA GLY B 23 -1.140 -12.406 -2.615 1.00 0.00 C ATOM 654 C GLY B 23 -1.275 -11.336 -1.532 1.00 0.00 C ATOM 655 O GLY B 23 -1.102 -11.601 -0.359 1.00 0.00 O ATOM 0 H GLY B 23 0.932 -11.963 -2.886 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.553 -12.041 -3.555 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -1.711 -13.292 -2.339 1.00 0.00 H new ATOM 659 N PHE B 24 -1.576 -10.127 -1.917 1.00 0.00 N ATOM 660 CA PHE B 24 -1.715 -9.036 -0.912 1.00 0.00 C ATOM 661 C PHE B 24 -3.193 -8.704 -0.710 1.00 0.00 C ATOM 662 O PHE B 24 -4.033 -9.052 -1.517 1.00 0.00 O ATOM 663 CB PHE B 24 -0.987 -7.794 -1.419 1.00 0.00 C ATOM 664 CG PHE B 24 -1.313 -7.582 -2.877 1.00 0.00 C ATOM 665 CD1 PHE B 24 -2.621 -7.258 -3.261 1.00 0.00 C ATOM 666 CD2 PHE B 24 -0.309 -7.711 -3.847 1.00 0.00 C ATOM 667 CE1 PHE B 24 -2.925 -7.063 -4.615 1.00 0.00 C ATOM 668 CE2 PHE B 24 -0.614 -7.516 -5.201 1.00 0.00 C ATOM 669 CZ PHE B 24 -1.922 -7.192 -5.585 1.00 0.00 C ATOM 0 H PHE B 24 -1.732 -9.847 -2.885 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.285 -9.360 0.036 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.285 -6.922 -0.838 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.089 -7.911 -1.289 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.394 -7.159 -2.514 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.699 -7.961 -3.551 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.933 -6.813 -4.911 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.159 -7.615 -5.948 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.157 -7.042 -6.628 1.00 0.00 H new ATOM 679 N PHE B 25 -3.518 -8.030 0.359 1.00 0.00 N ATOM 680 CA PHE B 25 -4.945 -7.674 0.604 1.00 0.00 C ATOM 681 C PHE B 25 -5.024 -6.519 1.605 1.00 0.00 C ATOM 682 O PHE B 25 -5.022 -6.727 2.802 1.00 0.00 O ATOM 683 CB PHE B 25 -5.683 -8.888 1.169 1.00 0.00 C ATOM 684 CG PHE B 25 -7.107 -8.505 1.488 1.00 0.00 C ATOM 685 CD1 PHE B 25 -8.104 -8.635 0.511 1.00 0.00 C ATOM 686 CD2 PHE B 25 -7.432 -8.017 2.760 1.00 0.00 C ATOM 687 CE1 PHE B 25 -9.425 -8.277 0.808 1.00 0.00 C ATOM 688 CE2 PHE B 25 -8.754 -7.660 3.057 1.00 0.00 C ATOM 689 CZ PHE B 25 -9.751 -7.789 2.080 1.00 0.00 C ATOM 0 H PHE B 25 -2.861 -7.711 1.071 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.407 -7.370 -0.335 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -5.667 -9.705 0.448 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.181 -9.247 2.068 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.854 -9.011 -0.470 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -6.663 -7.916 3.512 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.193 -8.377 0.056 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.005 -7.286 4.038 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.770 -7.512 2.308 1.00 0.00 H new ATOM 699 N TYR B 26 -5.102 -5.303 1.132 1.00 0.00 N ATOM 700 CA TYR B 26 -5.188 -4.152 2.075 1.00 0.00 C ATOM 701 C TYR B 26 -6.664 -3.833 2.348 1.00 0.00 C ATOM 702 O TYR B 26 -7.553 -4.422 1.766 1.00 0.00 O ATOM 703 CB TYR B 26 -4.454 -2.933 1.484 1.00 0.00 C ATOM 704 CG TYR B 26 -5.392 -2.079 0.659 1.00 0.00 C ATOM 705 CD1 TYR B 26 -6.053 -2.629 -0.446 1.00 0.00 C ATOM 706 CD2 TYR B 26 -5.594 -0.732 0.997 1.00 0.00 C ATOM 707 CE1 TYR B 26 -6.918 -1.837 -1.212 1.00 0.00 C ATOM 708 CE2 TYR B 26 -6.458 0.060 0.230 1.00 0.00 C ATOM 709 CZ TYR B 26 -7.120 -0.492 -0.874 1.00 0.00 C ATOM 710 OH TYR B 26 -7.977 0.286 -1.625 1.00 0.00 O ATOM 0 H TYR B 26 -5.110 -5.059 0.142 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.706 -4.407 3.019 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.027 -2.336 2.290 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.624 -3.270 0.863 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.896 -3.665 -0.708 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.083 -0.306 1.848 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.429 -2.263 -2.063 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.614 1.097 0.490 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.004 1.193 -1.255 1.00 0.00 H new ATOM 720 N THR B 27 -6.932 -2.920 3.242 1.00 0.00 N ATOM 721 CA THR B 27 -8.351 -2.584 3.564 1.00 0.00 C ATOM 722 C THR B 27 -8.910 -1.588 2.543 1.00 0.00 C ATOM 723 O THR B 27 -8.192 -0.787 1.979 1.00 0.00 O ATOM 724 CB THR B 27 -8.419 -1.970 4.965 1.00 0.00 C ATOM 725 OG1 THR B 27 -8.100 -0.587 4.892 1.00 0.00 O ATOM 726 CG2 THR B 27 -7.422 -2.679 5.884 1.00 0.00 C ATOM 0 H THR B 27 -6.232 -2.392 3.763 1.00 0.00 H new ATOM 0 HA THR B 27 -8.948 -3.495 3.528 1.00 0.00 H new ATOM 0 HB THR B 27 -9.426 -2.089 5.365 1.00 0.00 H new ATOM 0 HG1 THR B 27 -8.145 -0.193 5.788 1.00 0.00 H new ATOM 0 HG21 THR B 27 -7.471 -2.241 6.881 1.00 0.00 H new ATOM 0 HG22 THR B 27 -7.670 -3.739 5.941 1.00 0.00 H new ATOM 0 HG23 THR B 27 -6.414 -2.563 5.486 1.00 0.00 H new ATOM 734 N LYS B 28 -10.197 -1.632 2.309 1.00 0.00 N ATOM 735 CA LYS B 28 -10.820 -0.689 1.335 1.00 0.00 C ATOM 736 C LYS B 28 -12.188 -0.245 1.867 1.00 0.00 C ATOM 737 O LYS B 28 -13.211 -0.712 1.406 1.00 0.00 O ATOM 738 CB LYS B 28 -11.001 -1.389 -0.018 1.00 0.00 C ATOM 739 CG LYS B 28 -11.959 -0.574 -0.894 1.00 0.00 C ATOM 740 CD LYS B 28 -11.607 -0.774 -2.371 1.00 0.00 C ATOM 741 CE LYS B 28 -12.144 0.404 -3.187 1.00 0.00 C ATOM 742 NZ LYS B 28 -11.541 0.379 -4.550 1.00 0.00 N ATOM 0 H LYS B 28 -10.844 -2.283 2.753 1.00 0.00 H new ATOM 0 HA LYS B 28 -10.175 0.180 1.207 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -10.037 -1.495 -0.516 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -11.395 -2.394 0.131 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -12.988 -0.884 -0.710 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -11.894 0.483 -0.635 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -10.526 -0.851 -2.491 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -12.036 -1.708 -2.735 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -13.230 0.347 -3.257 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -11.906 1.344 -2.689 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -11.905 1.179 -5.105 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -10.506 0.453 -4.473 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -11.790 -0.513 -5.023 1.00 0.00 H new