USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 318 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot -29:sc= 0.85 USER MOD Single : A 9 SER OG : rot -62:sc= 0.581 USER MOD Single : A 12 SER OG : rot 180:sc= 0.00445 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0524 X(o=-0.052,f=-0.13) USER MOD Single : A 18 ASN : amide:sc= -0.0374 X(o=-0.037,f=0) USER MOD Single : A 19 TYR OH : rot 103:sc= -5.1! USER MOD Single : A 21 ASN : amide:sc= -2.92! C(o=-2.9!,f=-4.5!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) 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 -15:sc= -1.18 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.781 1.732 1.327 1.00 0.00 N ATOM 11 CA ILE A 2 -5.773 2.707 1.798 1.00 0.00 C ATOM 12 C ILE A 2 -5.187 4.108 1.632 1.00 0.00 C ATOM 13 O ILE A 2 -4.937 4.880 2.530 1.00 0.00 O ATOM 14 CB ILE A 2 -6.276 2.334 3.203 1.00 0.00 C ATOM 15 CG1 ILE A 2 -5.971 3.417 4.226 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.665 0.996 3.623 1.00 0.00 C ATOM 17 CD1 ILE A 2 -4.501 3.368 4.652 1.00 0.00 C ATOM 0 HA ILE A 2 -6.682 2.694 1.197 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.361 2.240 3.163 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.199 4.396 3.804 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.611 3.289 5.099 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.020 0.730 4.619 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.960 0.223 2.914 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.578 1.080 3.636 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.308 4.152 5.384 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.283 2.396 5.095 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.864 3.520 3.780 1.00 0.00 H new ATOM 29 N VAL A 3 -4.969 4.375 0.397 1.00 0.00 N ATOM 30 CA VAL A 3 -4.406 5.670 -0.090 1.00 0.00 C ATOM 31 C VAL A 3 -4.669 6.770 0.912 1.00 0.00 C ATOM 32 O VAL A 3 -3.795 7.534 1.261 1.00 0.00 O ATOM 33 CB VAL A 3 -5.103 6.056 -1.399 1.00 0.00 C ATOM 34 CG1 VAL A 3 -4.403 5.374 -2.557 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.577 5.622 -1.375 1.00 0.00 C ATOM 0 H VAL A 3 -5.167 3.713 -0.354 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.332 5.549 -0.234 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.056 7.139 -1.515 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.895 5.646 -3.491 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.361 5.692 -2.590 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.448 4.293 -2.424 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.055 5.905 -2.313 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.636 4.541 -1.249 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.087 6.112 -0.546 1.00 0.00 H new ATOM 45 N GLU A 4 -5.875 6.851 1.364 1.00 0.00 N ATOM 46 CA GLU A 4 -6.239 7.900 2.351 1.00 0.00 C ATOM 47 C GLU A 4 -5.090 8.083 3.348 1.00 0.00 C ATOM 48 O GLU A 4 -4.896 9.150 3.898 1.00 0.00 O ATOM 49 CB GLU A 4 -7.534 7.492 3.073 1.00 0.00 C ATOM 50 CG GLU A 4 -7.222 6.774 4.393 1.00 0.00 C ATOM 51 CD GLU A 4 -8.424 5.929 4.817 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.794 5.040 4.067 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.954 6.184 5.886 1.00 0.00 O ATOM 0 H GLU A 4 -6.638 6.231 1.093 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.409 8.849 1.843 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.140 8.377 3.270 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.124 6.839 2.430 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.343 6.140 4.274 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.987 7.503 5.168 1.00 0.00 H new ATOM 60 N GLN A 5 -4.319 7.055 3.576 1.00 0.00 N ATOM 61 CA GLN A 5 -3.179 7.187 4.531 1.00 0.00 C ATOM 62 C GLN A 5 -1.862 7.243 3.759 1.00 0.00 C ATOM 63 O GLN A 5 -1.121 8.203 3.837 1.00 0.00 O ATOM 64 CB GLN A 5 -3.159 5.991 5.487 1.00 0.00 C ATOM 65 CG GLN A 5 -2.503 6.399 6.808 1.00 0.00 C ATOM 66 CD GLN A 5 -2.650 5.260 7.819 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.708 4.541 8.082 1.00 0.00 O ATOM 68 NE2 GLN A 5 -3.801 5.066 8.400 1.00 0.00 N ATOM 0 H GLN A 5 -4.426 6.136 3.147 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.302 8.105 5.105 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.175 5.640 5.667 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.611 5.163 5.038 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.449 6.626 6.649 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.969 7.306 7.194 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.592 5.670 8.179 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.910 4.310 9.076 1.00 0.00 H new ATOM 77 N CYS A 6 -1.564 6.212 3.022 1.00 0.00 N ATOM 78 CA CYS A 6 -0.293 6.180 2.245 1.00 0.00 C ATOM 79 C CYS A 6 -0.319 7.252 1.148 1.00 0.00 C ATOM 80 O CYS A 6 0.702 7.794 0.774 1.00 0.00 O ATOM 81 CB CYS A 6 -0.138 4.797 1.609 1.00 0.00 C ATOM 82 SG CYS A 6 0.643 3.670 2.792 1.00 0.00 S ATOM 0 H CYS A 6 -2.150 5.383 2.923 1.00 0.00 H new ATOM 0 HA CYS A 6 0.547 6.381 2.911 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.113 4.411 1.312 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.466 4.867 0.704 1.00 0.00 H new ATOM 87 N CYS A 7 -1.477 7.558 0.628 1.00 0.00 N ATOM 88 CA CYS A 7 -1.565 8.593 -0.448 1.00 0.00 C ATOM 89 C CYS A 7 -1.132 9.944 0.108 1.00 0.00 C ATOM 90 O CYS A 7 -0.396 10.679 -0.522 1.00 0.00 O ATOM 91 CB CYS A 7 -3.000 8.689 -0.967 1.00 0.00 C ATOM 92 SG CYS A 7 -3.062 9.830 -2.373 1.00 0.00 S ATOM 0 H CYS A 7 -2.366 7.138 0.900 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.908 8.309 -1.270 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.355 7.704 -1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.662 9.037 -0.174 1.00 0.00 H new ATOM 97 N THR A 8 -1.566 10.275 1.288 1.00 0.00 N ATOM 98 CA THR A 8 -1.153 11.574 1.880 1.00 0.00 C ATOM 99 C THR A 8 0.363 11.540 2.051 1.00 0.00 C ATOM 100 O THR A 8 0.906 10.611 2.614 1.00 0.00 O ATOM 101 CB THR A 8 -1.835 11.761 3.235 1.00 0.00 C ATOM 102 OG1 THR A 8 -1.494 10.680 4.090 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.349 11.797 3.031 1.00 0.00 C ATOM 0 H THR A 8 -2.185 9.707 1.866 1.00 0.00 H new ATOM 0 HA THR A 8 -1.442 12.405 1.236 1.00 0.00 H new ATOM 0 HB THR A 8 -1.504 12.695 3.689 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.326 9.878 3.552 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.843 11.930 3.994 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.608 12.626 2.373 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.678 10.860 2.581 1.00 0.00 H new ATOM 111 N SER A 9 1.059 12.514 1.537 1.00 0.00 N ATOM 112 CA SER A 9 2.539 12.474 1.647 1.00 0.00 C ATOM 113 C SER A 9 2.998 11.177 0.982 1.00 0.00 C ATOM 114 O SER A 9 2.228 10.525 0.306 1.00 0.00 O ATOM 115 CB SER A 9 2.950 12.487 3.122 1.00 0.00 C ATOM 116 OG SER A 9 3.312 11.172 3.526 1.00 0.00 O ATOM 0 H SER A 9 0.673 13.324 1.053 1.00 0.00 H new ATOM 0 HA SER A 9 2.994 13.339 1.164 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.788 13.168 3.271 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.128 12.854 3.736 1.00 0.00 H new ATOM 0 HG SER A 9 2.538 10.578 3.437 1.00 0.00 H new ATOM 122 N ILE A 10 4.222 10.778 1.158 1.00 0.00 N ATOM 123 CA ILE A 10 4.657 9.510 0.517 1.00 0.00 C ATOM 124 C ILE A 10 4.737 8.400 1.572 1.00 0.00 C ATOM 125 O ILE A 10 5.210 8.604 2.672 1.00 0.00 O ATOM 126 CB ILE A 10 6.005 9.711 -0.181 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.136 9.555 0.826 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.070 11.100 -0.818 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.445 8.070 0.960 1.00 0.00 C ATOM 0 H ILE A 10 4.930 11.264 1.708 1.00 0.00 H new ATOM 0 HA ILE A 10 3.929 9.213 -0.238 1.00 0.00 H new ATOM 0 HB ILE A 10 6.111 8.959 -0.963 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.020 10.100 0.494 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.848 9.973 1.791 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.034 11.230 -1.311 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.271 11.201 -1.552 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.952 11.860 -0.046 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.254 7.930 1.677 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.556 7.543 1.308 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.747 7.672 -0.009 1.00 0.00 H new ATOM 141 N CYS A 11 4.255 7.228 1.240 1.00 0.00 N ATOM 142 CA CYS A 11 4.273 6.098 2.214 1.00 0.00 C ATOM 143 C CYS A 11 5.597 5.340 2.133 1.00 0.00 C ATOM 144 O CYS A 11 6.256 5.317 1.113 1.00 0.00 O ATOM 145 CB CYS A 11 3.132 5.130 1.888 1.00 0.00 C ATOM 146 SG CYS A 11 2.288 4.661 3.417 1.00 0.00 S ATOM 0 H CYS A 11 3.848 7.006 0.331 1.00 0.00 H new ATOM 0 HA CYS A 11 4.153 6.504 3.219 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.428 5.598 1.200 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.524 4.244 1.389 1.00 0.00 H new ATOM 151 N SER A 12 5.975 4.696 3.205 1.00 0.00 N ATOM 152 CA SER A 12 7.237 3.909 3.205 1.00 0.00 C ATOM 153 C SER A 12 6.901 2.455 2.871 1.00 0.00 C ATOM 154 O SER A 12 5.977 1.885 3.413 1.00 0.00 O ATOM 155 CB SER A 12 7.883 3.977 4.590 1.00 0.00 C ATOM 156 OG SER A 12 7.245 4.991 5.355 1.00 0.00 O ATOM 0 H SER A 12 5.459 4.683 4.085 1.00 0.00 H new ATOM 0 HA SER A 12 7.930 4.314 2.468 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.793 3.014 5.094 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.948 4.191 4.497 1.00 0.00 H new ATOM 0 HG SER A 12 7.655 5.037 6.244 1.00 0.00 H new ATOM 162 N LEU A 13 7.630 1.852 1.977 1.00 0.00 N ATOM 163 CA LEU A 13 7.332 0.440 1.611 1.00 0.00 C ATOM 164 C LEU A 13 7.113 -0.385 2.868 1.00 0.00 C ATOM 165 O LEU A 13 6.375 -1.350 2.876 1.00 0.00 O ATOM 166 CB LEU A 13 8.501 -0.131 0.814 1.00 0.00 C ATOM 167 CG LEU A 13 8.122 -0.141 -0.664 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.451 1.188 -1.027 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.379 -0.330 -1.515 1.00 0.00 C ATOM 0 H LEU A 13 8.417 2.273 1.484 1.00 0.00 H new ATOM 0 HA LEU A 13 6.427 0.406 1.005 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.396 0.471 0.971 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.732 -1.141 1.152 1.00 0.00 H new ATOM 0 HG LEU A 13 7.431 -0.961 -0.856 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.180 1.182 -2.083 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.554 1.320 -0.422 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.142 2.009 -0.834 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.106 -0.337 -2.570 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.073 0.488 -1.325 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.854 -1.276 -1.257 1.00 0.00 H new ATOM 181 N TYR A 14 7.736 -0.001 3.932 1.00 0.00 N ATOM 182 CA TYR A 14 7.557 -0.751 5.204 1.00 0.00 C ATOM 183 C TYR A 14 6.143 -0.499 5.717 1.00 0.00 C ATOM 184 O TYR A 14 5.521 -1.359 6.308 1.00 0.00 O ATOM 185 CB TYR A 14 8.561 -0.288 6.272 1.00 0.00 C ATOM 186 CG TYR A 14 9.650 0.570 5.671 1.00 0.00 C ATOM 187 CD1 TYR A 14 10.558 0.016 4.759 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.754 1.922 6.028 1.00 0.00 C ATOM 189 CE1 TYR A 14 11.569 0.812 4.204 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.766 2.717 5.474 1.00 0.00 C ATOM 191 CZ TYR A 14 11.673 2.164 4.561 1.00 0.00 C ATOM 192 OH TYR A 14 12.670 2.947 4.016 1.00 0.00 O ATOM 0 H TYR A 14 8.364 0.801 3.983 1.00 0.00 H new ATOM 0 HA TYR A 14 7.725 -1.811 5.012 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.038 0.274 7.045 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.006 -1.157 6.756 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.479 -1.025 4.484 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.054 2.351 6.730 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.268 0.384 3.501 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.847 3.758 5.751 1.00 0.00 H new ATOM 0 HH TYR A 14 12.599 3.859 4.368 1.00 0.00 H new ATOM 202 N GLN A 15 5.620 0.669 5.471 1.00 0.00 N ATOM 203 CA GLN A 15 4.239 0.971 5.938 1.00 0.00 C ATOM 204 C GLN A 15 3.268 0.341 4.961 1.00 0.00 C ATOM 205 O GLN A 15 2.150 0.003 5.296 1.00 0.00 O ATOM 206 CB GLN A 15 4.023 2.484 5.988 1.00 0.00 C ATOM 207 CG GLN A 15 4.640 3.045 7.271 1.00 0.00 C ATOM 208 CD GLN A 15 3.669 2.844 8.438 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.797 1.900 9.193 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.699 3.698 8.620 1.00 0.00 N ATOM 0 H GLN A 15 6.086 1.425 4.969 1.00 0.00 H new ATOM 0 HA GLN A 15 4.082 0.570 6.939 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.477 2.956 5.117 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.958 2.711 5.955 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.585 2.545 7.481 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.861 4.105 7.147 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.591 4.490 7.987 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.049 3.573 9.396 1.00 0.00 H new ATOM 219 N LEU A 16 3.702 0.167 3.754 1.00 0.00 N ATOM 220 CA LEU A 16 2.827 -0.454 2.740 1.00 0.00 C ATOM 221 C LEU A 16 2.757 -1.956 2.997 1.00 0.00 C ATOM 222 O LEU A 16 1.808 -2.613 2.623 1.00 0.00 O ATOM 223 CB LEU A 16 3.398 -0.198 1.350 1.00 0.00 C ATOM 224 CG LEU A 16 2.304 -0.455 0.311 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.268 0.663 0.376 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.910 -0.490 -1.089 1.00 0.00 C ATOM 0 H LEU A 16 4.631 0.430 3.425 1.00 0.00 H new ATOM 0 HA LEU A 16 1.827 -0.024 2.801 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.758 0.828 1.273 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.252 -0.850 1.167 1.00 0.00 H new ATOM 0 HG LEU A 16 1.831 -1.414 0.525 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.489 0.480 -0.364 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.824 0.690 1.371 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.750 1.618 0.167 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.124 -0.673 -1.821 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.389 0.466 -1.302 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.651 -1.287 -1.145 1.00 0.00 H new ATOM 238 N GLU A 17 3.749 -2.513 3.641 1.00 0.00 N ATOM 239 CA GLU A 17 3.706 -3.976 3.911 1.00 0.00 C ATOM 240 C GLU A 17 2.495 -4.267 4.796 1.00 0.00 C ATOM 241 O GLU A 17 1.910 -5.331 4.750 1.00 0.00 O ATOM 242 CB GLU A 17 4.996 -4.414 4.624 1.00 0.00 C ATOM 243 CG GLU A 17 4.911 -4.080 6.118 1.00 0.00 C ATOM 244 CD GLU A 17 6.321 -3.990 6.705 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.245 -3.759 5.943 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.451 -4.154 7.907 1.00 0.00 O ATOM 0 H GLU A 17 4.575 -2.025 3.987 1.00 0.00 H new ATOM 0 HA GLU A 17 3.624 -4.528 2.975 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.149 -5.485 4.491 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.855 -3.912 4.179 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.386 -3.135 6.260 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.337 -4.846 6.640 1.00 0.00 H new ATOM 253 N ASN A 18 2.119 -3.314 5.601 1.00 0.00 N ATOM 254 CA ASN A 18 0.951 -3.506 6.501 1.00 0.00 C ATOM 255 C ASN A 18 -0.344 -3.359 5.700 1.00 0.00 C ATOM 256 O ASN A 18 -1.430 -3.460 6.234 1.00 0.00 O ATOM 257 CB ASN A 18 0.991 -2.460 7.618 1.00 0.00 C ATOM 258 CG ASN A 18 1.115 -3.167 8.969 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.285 -2.991 9.838 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.124 -3.967 9.184 1.00 0.00 N ATOM 0 H ASN A 18 2.574 -2.404 5.674 1.00 0.00 H new ATOM 0 HA ASN A 18 0.989 -4.503 6.939 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.834 -1.785 7.469 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.087 -1.852 7.595 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.215 -4.444 10.081 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.822 -4.115 8.455 1.00 0.00 H new ATOM 267 N TYR A 19 -0.240 -3.145 4.417 1.00 0.00 N ATOM 268 CA TYR A 19 -1.464 -3.019 3.583 1.00 0.00 C ATOM 269 C TYR A 19 -1.793 -4.401 3.036 1.00 0.00 C ATOM 270 O TYR A 19 -2.937 -4.760 2.858 1.00 0.00 O ATOM 271 CB TYR A 19 -1.205 -2.073 2.408 1.00 0.00 C ATOM 272 CG TYR A 19 -1.463 -0.621 2.797 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.834 -0.265 4.112 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.323 0.383 1.826 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.058 1.083 4.433 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.545 1.723 2.155 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.911 2.073 3.454 1.00 0.00 C ATOM 278 OH TYR A 19 -2.117 3.399 3.772 1.00 0.00 O ATOM 0 H TYR A 19 0.641 -3.052 3.912 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.285 -2.623 4.181 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.175 -2.183 2.070 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.846 -2.347 1.570 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.945 -1.028 4.869 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.042 0.118 0.817 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.344 1.357 5.438 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.433 2.489 1.402 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.252 3.849 3.875 1.00 0.00 H new ATOM 288 N CYS A 20 -0.782 -5.174 2.769 1.00 0.00 N ATOM 289 CA CYS A 20 -1.007 -6.540 2.226 1.00 0.00 C ATOM 290 C CYS A 20 -1.966 -7.303 3.141 1.00 0.00 C ATOM 291 O CYS A 20 -1.700 -7.492 4.311 1.00 0.00 O ATOM 292 CB CYS A 20 0.320 -7.293 2.156 1.00 0.00 C ATOM 293 SG CYS A 20 1.593 -6.234 1.428 1.00 0.00 S ATOM 0 H CYS A 20 0.196 -4.918 2.904 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.435 -6.460 1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.623 -7.606 3.155 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.203 -8.198 1.560 1.00 0.00 H new ATOM 298 N ASN A 21 -3.069 -7.751 2.611 1.00 0.00 N ATOM 299 CA ASN A 21 -4.050 -8.512 3.438 1.00 0.00 C ATOM 300 C ASN A 21 -4.165 -7.878 4.827 1.00 0.00 C ATOM 301 O ASN A 21 -5.258 -7.353 5.045 1.00 0.00 O ATOM 302 CB ASN A 21 -3.577 -9.960 3.574 1.00 0.00 C ATOM 303 CG ASN A 21 -4.383 -10.849 2.625 1.00 0.00 C ATOM 304 OD1 ASN A 21 -4.652 -10.471 1.502 1.00 0.00 O ATOM 305 ND2 ASN A 21 -4.784 -12.023 3.030 1.00 0.00 N ATOM 306 OXT ASN A 21 -3.274 -8.010 5.702 1.00 0.00 O ATOM 0 H ASN A 21 -3.336 -7.623 1.635 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.027 -8.487 2.954 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.514 -10.030 3.341 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.702 -10.300 4.602 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.322 -12.622 2.404 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.559 -12.342 3.972 1.00 0.00 H new ATOM 366 N GLN B 4 8.096 8.708 -3.082 1.00 0.00 N ATOM 367 CA GLN B 4 6.984 8.949 -4.019 1.00 0.00 C ATOM 368 C GLN B 4 5.660 8.663 -3.321 1.00 0.00 C ATOM 369 O GLN B 4 5.544 7.737 -2.542 1.00 0.00 O ATOM 370 CB GLN B 4 7.132 8.038 -5.240 1.00 0.00 C ATOM 371 CG GLN B 4 7.624 8.854 -6.434 1.00 0.00 C ATOM 372 CD GLN B 4 8.580 8.001 -7.275 1.00 0.00 C ATOM 373 OE1 GLN B 4 9.656 8.441 -7.624 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.229 6.790 -7.614 1.00 0.00 N ATOM 0 HA GLN B 4 7.004 9.989 -4.344 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.835 7.234 -5.023 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.176 7.571 -5.476 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.778 9.177 -7.041 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.131 9.755 -6.089 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.325 6.420 -7.321 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.859 6.214 -8.172 1.00 0.00 H new ATOM 383 N ALA B 5 4.663 9.454 -3.585 1.00 0.00 N ATOM 384 CA ALA B 5 3.353 9.233 -2.924 1.00 0.00 C ATOM 385 C ALA B 5 2.838 7.832 -3.251 1.00 0.00 C ATOM 386 O ALA B 5 3.349 7.157 -4.124 1.00 0.00 O ATOM 387 CB ALA B 5 2.354 10.285 -3.410 1.00 0.00 C ATOM 0 H ALA B 5 4.699 10.244 -4.230 1.00 0.00 H new ATOM 0 HA ALA B 5 3.471 9.322 -1.844 1.00 0.00 H new ATOM 0 HB1 ALA B 5 1.391 10.124 -2.925 1.00 0.00 H new ATOM 0 HB2 ALA B 5 2.723 11.280 -3.161 1.00 0.00 H new ATOM 0 HB3 ALA B 5 2.235 10.202 -4.490 1.00 0.00 H new ATOM 393 N LEU B 6 1.831 7.384 -2.550 1.00 0.00 N ATOM 394 CA LEU B 6 1.289 6.022 -2.809 1.00 0.00 C ATOM 395 C LEU B 6 -0.213 6.106 -3.088 1.00 0.00 C ATOM 396 O LEU B 6 -1.026 5.730 -2.267 1.00 0.00 O ATOM 397 CB LEU B 6 1.531 5.141 -1.579 1.00 0.00 C ATOM 398 CG LEU B 6 2.624 4.106 -1.879 1.00 0.00 C ATOM 399 CD1 LEU B 6 2.039 2.968 -2.709 1.00 0.00 C ATOM 400 CD2 LEU B 6 3.765 4.761 -2.660 1.00 0.00 C ATOM 0 H LEU B 6 1.361 7.904 -1.809 1.00 0.00 H new ATOM 0 HA LEU B 6 1.790 5.591 -3.676 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.827 5.759 -0.732 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.608 4.635 -1.297 1.00 0.00 H new ATOM 0 HG LEU B 6 3.008 3.715 -0.937 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.817 2.235 -2.921 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.232 2.490 -2.154 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.650 3.364 -3.647 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.536 4.019 -2.868 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.381 5.159 -3.599 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.192 5.572 -2.069 1.00 0.00 H new ATOM 412 N CYS B 7 -0.591 6.599 -4.236 1.00 0.00 N ATOM 413 CA CYS B 7 -2.044 6.705 -4.555 1.00 0.00 C ATOM 414 C CYS B 7 -2.372 5.867 -5.799 1.00 0.00 C ATOM 415 O CYS B 7 -1.529 5.612 -6.633 1.00 0.00 O ATOM 416 CB CYS B 7 -2.391 8.170 -4.820 1.00 0.00 C ATOM 417 SG CYS B 7 -1.569 9.215 -3.588 1.00 0.00 S ATOM 0 H CYS B 7 0.040 6.932 -4.965 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.627 6.332 -3.713 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.075 8.454 -5.824 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.470 8.314 -4.773 1.00 0.00 H new ATOM 422 N GLY B 8 -3.599 5.446 -5.936 1.00 0.00 N ATOM 423 CA GLY B 8 -3.984 4.638 -7.129 1.00 0.00 C ATOM 424 C GLY B 8 -3.264 3.285 -7.110 1.00 0.00 C ATOM 425 O GLY B 8 -2.814 2.821 -6.081 1.00 0.00 O ATOM 0 H GLY B 8 -4.353 5.626 -5.273 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.063 4.483 -7.139 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.731 5.180 -8.041 1.00 0.00 H new ATOM 429 N SER B 9 -3.165 2.649 -8.247 1.00 0.00 N ATOM 430 CA SER B 9 -2.488 1.320 -8.319 1.00 0.00 C ATOM 431 C SER B 9 -1.083 1.404 -7.721 1.00 0.00 C ATOM 432 O SER B 9 -0.506 0.403 -7.348 1.00 0.00 O ATOM 433 CB SER B 9 -2.383 0.886 -9.780 1.00 0.00 C ATOM 434 OG SER B 9 -3.113 -0.320 -9.963 1.00 0.00 O ATOM 0 H SER B 9 -3.527 2.995 -9.136 1.00 0.00 H new ATOM 0 HA SER B 9 -3.073 0.596 -7.752 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.776 1.666 -10.433 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.338 0.738 -10.054 1.00 0.00 H new ATOM 0 HG SER B 9 -3.050 -0.602 -10.900 1.00 0.00 H new ATOM 440 N ASP B 10 -0.520 2.577 -7.623 1.00 0.00 N ATOM 441 CA ASP B 10 0.852 2.678 -7.044 1.00 0.00 C ATOM 442 C ASP B 10 0.909 1.834 -5.774 1.00 0.00 C ATOM 443 O ASP B 10 1.904 1.200 -5.483 1.00 0.00 O ATOM 444 CB ASP B 10 1.180 4.129 -6.717 1.00 0.00 C ATOM 445 CG ASP B 10 2.171 4.672 -7.747 1.00 0.00 C ATOM 446 OD1 ASP B 10 2.483 3.948 -8.678 1.00 0.00 O ATOM 447 OD2 ASP B 10 2.599 5.803 -7.588 1.00 0.00 O ATOM 0 H ASP B 10 -0.942 3.459 -7.914 1.00 0.00 H new ATOM 0 HA ASP B 10 1.583 2.314 -7.766 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.270 4.729 -6.721 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.604 4.200 -5.715 1.00 0.00 H new ATOM 452 N LEU B 11 -0.161 1.794 -5.029 1.00 0.00 N ATOM 453 CA LEU B 11 -0.164 0.957 -3.801 1.00 0.00 C ATOM 454 C LEU B 11 -0.098 -0.495 -4.224 1.00 0.00 C ATOM 455 O LEU B 11 0.919 -1.151 -4.113 1.00 0.00 O ATOM 456 CB LEU B 11 -1.456 1.155 -3.017 1.00 0.00 C ATOM 457 CG LEU B 11 -1.492 2.537 -2.368 1.00 0.00 C ATOM 458 CD1 LEU B 11 -2.949 2.985 -2.230 1.00 0.00 C ATOM 459 CD2 LEU B 11 -0.862 2.457 -0.977 1.00 0.00 C ATOM 0 H LEU B 11 -1.026 2.301 -5.217 1.00 0.00 H new ATOM 0 HA LEU B 11 0.684 1.238 -3.176 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.312 1.039 -3.682 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.542 0.386 -2.250 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.940 3.248 -2.983 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.984 3.971 -1.767 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.411 3.030 -3.216 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.491 2.273 -1.608 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.885 3.442 -0.510 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.422 1.751 -0.364 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.171 2.121 -1.064 1.00 0.00 H new ATOM 471 N VAL B 12 -1.188 -0.996 -4.719 1.00 0.00 N ATOM 472 CA VAL B 12 -1.216 -2.403 -5.167 1.00 0.00 C ATOM 473 C VAL B 12 0.046 -2.684 -5.980 1.00 0.00 C ATOM 474 O VAL B 12 0.673 -3.702 -5.822 1.00 0.00 O ATOM 475 CB VAL B 12 -2.458 -2.651 -6.018 1.00 0.00 C ATOM 476 CG1 VAL B 12 -3.708 -2.616 -5.136 1.00 0.00 C ATOM 477 CG2 VAL B 12 -2.574 -1.579 -7.085 1.00 0.00 C ATOM 0 H VAL B 12 -2.064 -0.486 -4.832 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.250 -3.068 -4.304 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.371 -3.629 -6.490 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.591 -2.794 -5.749 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.636 -3.390 -4.371 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.789 -1.640 -4.658 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.463 -1.762 -7.689 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.652 -0.601 -6.611 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.690 -1.603 -7.723 1.00 0.00 H new ATOM 487 N GLU B 13 0.442 -1.784 -6.839 1.00 0.00 N ATOM 488 CA GLU B 13 1.683 -2.026 -7.627 1.00 0.00 C ATOM 489 C GLU B 13 2.855 -2.195 -6.656 1.00 0.00 C ATOM 490 O GLU B 13 3.651 -3.110 -6.774 1.00 0.00 O ATOM 491 CB GLU B 13 1.949 -0.838 -8.557 1.00 0.00 C ATOM 492 CG GLU B 13 1.689 -1.252 -10.008 1.00 0.00 C ATOM 493 CD GLU B 13 3.022 -1.529 -10.708 1.00 0.00 C ATOM 494 OE1 GLU B 13 3.657 -0.576 -11.128 1.00 0.00 O ATOM 495 OE2 GLU B 13 3.386 -2.690 -10.813 1.00 0.00 O ATOM 0 H GLU B 13 -0.034 -0.902 -7.028 1.00 0.00 H new ATOM 0 HA GLU B 13 1.568 -2.926 -8.231 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.306 -0.001 -8.287 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.979 -0.499 -8.444 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.060 -2.142 -10.036 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.149 -0.463 -10.531 1.00 0.00 H new ATOM 502 N ALA B 14 2.958 -1.330 -5.681 1.00 0.00 N ATOM 503 CA ALA B 14 4.072 -1.453 -4.694 1.00 0.00 C ATOM 504 C ALA B 14 3.782 -2.644 -3.791 1.00 0.00 C ATOM 505 O ALA B 14 4.668 -3.364 -3.376 1.00 0.00 O ATOM 506 CB ALA B 14 4.170 -0.181 -3.846 1.00 0.00 C ATOM 0 H ALA B 14 2.323 -0.547 -5.526 1.00 0.00 H new ATOM 0 HA ALA B 14 5.016 -1.594 -5.220 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.986 -0.283 -3.130 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.361 0.675 -4.494 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.234 -0.028 -3.310 1.00 0.00 H new ATOM 512 N LEU B 15 2.534 -2.862 -3.507 1.00 0.00 N ATOM 513 CA LEU B 15 2.147 -4.013 -2.655 1.00 0.00 C ATOM 514 C LEU B 15 2.383 -5.292 -3.451 1.00 0.00 C ATOM 515 O LEU B 15 3.053 -6.209 -3.022 1.00 0.00 O ATOM 516 CB LEU B 15 0.670 -3.899 -2.311 1.00 0.00 C ATOM 517 CG LEU B 15 0.479 -2.859 -1.216 1.00 0.00 C ATOM 518 CD1 LEU B 15 -0.738 -1.998 -1.548 1.00 0.00 C ATOM 519 CD2 LEU B 15 0.258 -3.574 0.117 1.00 0.00 C ATOM 0 H LEU B 15 1.757 -2.286 -3.832 1.00 0.00 H new ATOM 0 HA LEU B 15 2.733 -4.026 -1.736 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.101 -3.618 -3.197 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.288 -4.865 -1.980 1.00 0.00 H new ATOM 0 HG LEU B 15 1.362 -2.224 -1.146 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -0.879 -1.251 -0.767 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.580 -1.498 -2.504 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.624 -2.629 -1.611 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.120 -2.836 0.907 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.629 -4.203 0.050 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.125 -4.193 0.346 1.00 0.00 H new ATOM 531 N TYR B 16 1.845 -5.328 -4.632 1.00 0.00 N ATOM 532 CA TYR B 16 2.020 -6.499 -5.525 1.00 0.00 C ATOM 533 C TYR B 16 3.461 -6.930 -5.480 1.00 0.00 C ATOM 534 O TYR B 16 3.797 -8.073 -5.720 1.00 0.00 O ATOM 535 CB TYR B 16 1.729 -6.067 -6.955 1.00 0.00 C ATOM 536 CG TYR B 16 0.352 -6.487 -7.350 1.00 0.00 C ATOM 537 CD1 TYR B 16 0.050 -7.841 -7.517 1.00 0.00 C ATOM 538 CD2 TYR B 16 -0.621 -5.512 -7.556 1.00 0.00 C ATOM 539 CE1 TYR B 16 -1.249 -8.219 -7.893 1.00 0.00 C ATOM 540 CE2 TYR B 16 -1.916 -5.882 -7.932 1.00 0.00 C ATOM 541 CZ TYR B 16 -2.233 -7.237 -8.101 1.00 0.00 C ATOM 542 OH TYR B 16 -3.509 -7.605 -8.474 1.00 0.00 O ATOM 0 H TYR B 16 1.278 -4.577 -5.025 1.00 0.00 H new ATOM 0 HA TYR B 16 1.356 -7.304 -5.210 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.826 -4.985 -7.043 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.460 -6.509 -7.632 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.810 -8.591 -7.358 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.375 -4.469 -7.425 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.492 -9.263 -8.022 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.670 -5.126 -8.092 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.064 -6.804 -8.575 1.00 0.00 H new ATOM 552 N LEU B 17 4.325 -6.004 -5.231 1.00 0.00 N ATOM 553 CA LEU B 17 5.754 -6.346 -5.236 1.00 0.00 C ATOM 554 C LEU B 17 6.217 -6.788 -3.845 1.00 0.00 C ATOM 555 O LEU B 17 7.149 -7.555 -3.708 1.00 0.00 O ATOM 556 CB LEU B 17 6.552 -5.132 -5.704 1.00 0.00 C ATOM 557 CG LEU B 17 7.135 -5.421 -7.086 1.00 0.00 C ATOM 558 CD1 LEU B 17 6.001 -5.510 -8.110 1.00 0.00 C ATOM 559 CD2 LEU B 17 8.095 -4.298 -7.482 1.00 0.00 C ATOM 0 H LEU B 17 4.104 -5.030 -5.025 1.00 0.00 H new ATOM 0 HA LEU B 17 5.920 -7.180 -5.918 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.910 -4.252 -5.743 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.352 -4.912 -4.997 1.00 0.00 H new ATOM 0 HG LEU B 17 7.676 -6.367 -7.061 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.417 -5.716 -9.096 1.00 0.00 H new ATOM 0 HD12 LEU B 17 5.319 -6.312 -7.829 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.459 -4.565 -8.135 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.510 -4.505 -8.468 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.556 -3.351 -7.507 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.903 -4.237 -6.753 1.00 0.00 H new ATOM 571 N VAL B 18 5.580 -6.318 -2.813 1.00 0.00 N ATOM 572 CA VAL B 18 5.997 -6.727 -1.439 1.00 0.00 C ATOM 573 C VAL B 18 5.146 -7.908 -0.977 1.00 0.00 C ATOM 574 O VAL B 18 5.597 -8.758 -0.234 1.00 0.00 O ATOM 575 CB VAL B 18 5.811 -5.558 -0.468 1.00 0.00 C ATOM 576 CG1 VAL B 18 6.900 -4.517 -0.712 1.00 0.00 C ATOM 577 CG2 VAL B 18 4.448 -4.918 -0.688 1.00 0.00 C ATOM 0 H VAL B 18 4.792 -5.672 -2.856 1.00 0.00 H new ATOM 0 HA VAL B 18 7.048 -7.017 -1.457 1.00 0.00 H new ATOM 0 HB VAL B 18 5.877 -5.928 0.555 1.00 0.00 H new ATOM 0 HG11 VAL B 18 6.769 -3.684 -0.021 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.879 -4.970 -0.552 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.832 -4.152 -1.737 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.320 -4.087 0.005 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.380 -4.550 -1.712 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.666 -5.658 -0.515 1.00 0.00 H new ATOM 587 N CYS B 19 3.917 -7.968 -1.406 1.00 0.00 N ATOM 588 CA CYS B 19 3.037 -9.091 -0.983 1.00 0.00 C ATOM 589 C CYS B 19 2.850 -10.062 -2.148 1.00 0.00 C ATOM 590 O CYS B 19 3.463 -11.110 -2.209 1.00 0.00 O ATOM 591 CB CYS B 19 1.663 -8.560 -0.531 1.00 0.00 C ATOM 592 SG CYS B 19 1.623 -6.743 -0.528 1.00 0.00 S ATOM 0 H CYS B 19 3.484 -7.288 -2.031 1.00 0.00 H new ATOM 0 HA CYS B 19 3.507 -9.607 -0.146 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.887 -8.941 -1.195 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.438 -8.932 0.469 1.00 0.00 H new ATOM 597 N GLY B 20 2.005 -9.713 -3.071 1.00 0.00 N ATOM 598 CA GLY B 20 1.759 -10.597 -4.249 1.00 0.00 C ATOM 599 C GLY B 20 0.989 -11.849 -3.821 1.00 0.00 C ATOM 600 O GLY B 20 -0.207 -11.950 -4.016 1.00 0.00 O ATOM 0 H GLY B 20 1.467 -8.846 -3.064 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.194 -10.055 -5.007 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.708 -10.883 -4.703 1.00 0.00 H new ATOM 604 N GLU B 21 1.662 -12.804 -3.243 1.00 0.00 N ATOM 605 CA GLU B 21 0.967 -14.048 -2.807 1.00 0.00 C ATOM 606 C GLU B 21 0.152 -13.765 -1.544 1.00 0.00 C ATOM 607 O GLU B 21 -0.485 -14.643 -0.997 1.00 0.00 O ATOM 608 CB GLU B 21 2.010 -15.127 -2.506 1.00 0.00 C ATOM 609 CG GLU B 21 1.675 -16.403 -3.283 1.00 0.00 C ATOM 610 CD GLU B 21 2.970 -17.056 -3.772 1.00 0.00 C ATOM 611 OE1 GLU B 21 3.950 -16.344 -3.919 1.00 0.00 O ATOM 612 OE2 GLU B 21 2.960 -18.257 -3.989 1.00 0.00 O ATOM 0 H GLU B 21 2.664 -12.777 -3.053 1.00 0.00 H new ATOM 0 HA GLU B 21 0.300 -14.389 -3.599 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.003 -14.773 -2.782 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.032 -15.337 -1.437 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.124 -17.095 -2.647 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.031 -16.167 -4.130 1.00 0.00 H new ATOM 619 N ARG B 22 0.169 -12.549 -1.068 1.00 0.00 N ATOM 620 CA ARG B 22 -0.604 -12.229 0.166 1.00 0.00 C ATOM 621 C ARG B 22 -1.849 -11.419 -0.189 1.00 0.00 C ATOM 622 O ARG B 22 -2.864 -11.504 0.470 1.00 0.00 O ATOM 623 CB ARG B 22 0.273 -11.412 1.118 1.00 0.00 C ATOM 624 CG ARG B 22 1.653 -12.059 1.230 1.00 0.00 C ATOM 625 CD ARG B 22 1.958 -12.357 2.700 1.00 0.00 C ATOM 626 NE ARG B 22 3.432 -12.371 2.904 1.00 0.00 N ATOM 627 CZ ARG B 22 3.923 -12.300 4.110 1.00 0.00 C ATOM 628 NH1 ARG B 22 3.653 -11.272 4.867 1.00 0.00 N ATOM 629 NH2 ARG B 22 4.684 -13.258 4.563 1.00 0.00 N ATOM 0 H ARG B 22 0.681 -11.768 -1.477 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.907 -13.160 0.646 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.369 -10.390 0.753 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.194 -11.357 2.101 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.683 -12.980 0.647 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.412 -11.395 0.817 1.00 0.00 H new ATOM 0 HD2 ARG B 22 1.498 -11.603 3.339 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.531 -13.319 2.984 1.00 0.00 H new ATOM 0 HE ARG B 22 4.058 -12.436 2.101 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.057 -10.522 4.516 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.038 -11.218 5.810 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.895 -14.063 3.974 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.068 -13.202 5.506 1.00 0.00 H new ATOM 643 N GLY B 23 -1.774 -10.628 -1.219 1.00 0.00 N ATOM 644 CA GLY B 23 -2.950 -9.796 -1.614 1.00 0.00 C ATOM 645 C GLY B 23 -2.803 -8.407 -0.987 1.00 0.00 C ATOM 646 O GLY B 23 -1.717 -7.999 -0.623 1.00 0.00 O ATOM 0 H GLY B 23 -0.949 -10.519 -1.808 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.008 -9.716 -2.699 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.875 -10.266 -1.279 1.00 0.00 H new ATOM 650 N PHE B 24 -3.876 -7.675 -0.844 1.00 0.00 N ATOM 651 CA PHE B 24 -3.756 -6.324 -0.226 1.00 0.00 C ATOM 652 C PHE B 24 -4.978 -6.009 0.636 1.00 0.00 C ATOM 653 O PHE B 24 -6.002 -6.658 0.557 1.00 0.00 O ATOM 654 CB PHE B 24 -3.629 -5.246 -1.297 1.00 0.00 C ATOM 655 CG PHE B 24 -2.970 -5.802 -2.534 1.00 0.00 C ATOM 656 CD1 PHE B 24 -1.617 -6.157 -2.502 1.00 0.00 C ATOM 657 CD2 PHE B 24 -3.706 -5.942 -3.719 1.00 0.00 C ATOM 658 CE1 PHE B 24 -0.996 -6.653 -3.655 1.00 0.00 C ATOM 659 CE2 PHE B 24 -3.085 -6.441 -4.871 1.00 0.00 C ATOM 660 CZ PHE B 24 -1.731 -6.795 -4.839 1.00 0.00 C ATOM 0 H PHE B 24 -4.818 -7.950 -1.124 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.861 -6.331 0.395 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.616 -4.857 -1.548 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.045 -4.410 -0.912 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -1.052 -6.049 -1.588 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.750 -5.666 -3.744 1.00 0.00 H new ATOM 0 HE1 PHE B 24 0.049 -6.926 -3.631 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.651 -6.553 -5.784 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.252 -7.178 -5.728 1.00 0.00 H new ATOM 670 N PHE B 25 -4.862 -4.993 1.446 1.00 0.00 N ATOM 671 CA PHE B 25 -5.991 -4.579 2.320 1.00 0.00 C ATOM 672 C PHE B 25 -6.615 -3.325 1.715 1.00 0.00 C ATOM 673 O PHE B 25 -7.167 -2.492 2.405 1.00 0.00 O ATOM 674 CB PHE B 25 -5.452 -4.261 3.717 1.00 0.00 C ATOM 675 CG PHE B 25 -6.597 -4.001 4.668 1.00 0.00 C ATOM 676 CD1 PHE B 25 -7.464 -5.041 5.027 1.00 0.00 C ATOM 677 CD2 PHE B 25 -6.782 -2.719 5.200 1.00 0.00 C ATOM 678 CE1 PHE B 25 -8.519 -4.797 5.919 1.00 0.00 C ATOM 679 CE2 PHE B 25 -7.836 -2.474 6.088 1.00 0.00 C ATOM 680 CZ PHE B 25 -8.704 -3.512 6.450 1.00 0.00 C ATOM 0 H PHE B 25 -4.020 -4.425 1.539 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.734 -5.373 2.396 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -4.849 -5.093 4.081 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -4.800 -3.389 3.674 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.320 -6.030 4.617 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -6.111 -1.919 4.925 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.188 -5.598 6.197 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.980 -1.484 6.494 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.515 -3.323 7.138 1.00 0.00 H new ATOM 690 N TYR B 26 -6.520 -3.186 0.420 1.00 0.00 N ATOM 691 CA TYR B 26 -7.091 -1.988 -0.243 1.00 0.00 C ATOM 692 C TYR B 26 -8.604 -2.165 -0.371 1.00 0.00 C ATOM 693 O TYR B 26 -9.079 -3.085 -1.007 1.00 0.00 O ATOM 694 CB TYR B 26 -6.474 -1.836 -1.635 1.00 0.00 C ATOM 695 CG TYR B 26 -6.541 -0.392 -2.079 1.00 0.00 C ATOM 696 CD1 TYR B 26 -7.703 0.361 -1.868 1.00 0.00 C ATOM 697 CD2 TYR B 26 -5.439 0.190 -2.719 1.00 0.00 C ATOM 698 CE1 TYR B 26 -7.764 1.693 -2.294 1.00 0.00 C ATOM 699 CE2 TYR B 26 -5.498 1.522 -3.143 1.00 0.00 C ATOM 700 CZ TYR B 26 -6.660 2.275 -2.932 1.00 0.00 C ATOM 701 OH TYR B 26 -6.718 3.588 -3.352 1.00 0.00 O ATOM 0 H TYR B 26 -6.070 -3.854 -0.205 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.873 -1.098 0.347 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.437 -2.172 -1.620 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -7.004 -2.468 -2.347 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -8.554 -0.087 -1.376 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.543 -0.390 -2.885 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -8.661 2.272 -2.131 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -4.647 1.970 -3.634 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.650 3.890 -3.352 1.00 0.00 H new ATOM 711 N THR B 27 -9.368 -1.300 0.238 1.00 0.00 N ATOM 712 CA THR B 27 -10.851 -1.433 0.159 1.00 0.00 C ATOM 713 C THR B 27 -11.376 -0.714 -1.084 1.00 0.00 C ATOM 714 O THR B 27 -10.620 -0.228 -1.901 1.00 0.00 O ATOM 715 CB THR B 27 -11.504 -0.823 1.410 1.00 0.00 C ATOM 716 OG1 THR B 27 -12.013 0.467 1.098 1.00 0.00 O ATOM 717 CG2 THR B 27 -10.476 -0.705 2.537 1.00 0.00 C ATOM 0 H THR B 27 -9.031 -0.508 0.786 1.00 0.00 H new ATOM 0 HA THR B 27 -11.102 -2.492 0.099 1.00 0.00 H new ATOM 0 HB THR B 27 -12.318 -1.471 1.737 1.00 0.00 H new ATOM 0 HG1 THR B 27 -12.431 0.855 1.895 1.00 0.00 H new ATOM 0 HG21 THR B 27 -10.950 -0.272 3.418 1.00 0.00 H new ATOM 0 HG22 THR B 27 -10.090 -1.694 2.782 1.00 0.00 H new ATOM 0 HG23 THR B 27 -9.655 -0.065 2.215 1.00 0.00 H new