USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 351 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 12 SER OG : rot 130:sc= -0.241 USER MOD Set 1.2: A 15 GLN : amide:sc= -0.548 K(o=-0.79,f=-4.4!) USER MOD Single : A 5 GLN : amide:sc= -0.0201 X(o=-0.02,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0732 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0765 X(o=-0.077,f=0) USER MOD Single : A 19 TYR OH : rot -61:sc= -1.32! USER MOD Single : A 21 ASN : amide:sc= -0.0389 X(o=-0.039,f=0) USER MOD Single : B 1 PHE N :NH3+ -143:sc= 1.09 (180deg=0.198) USER MOD Single : B 3 ASN : amide:sc= -1.8 X(o=-1.8,f=-1.8) USER MOD Single : B 4 GLN :FLIP amide:sc= -0.818 F(o=-1.4,f=-0.82) USER MOD Single : B 5 HIS : no HD1:sc= -0.474 X(o=-0.47,f=-0.2) USER MOD Single : B 9 SER OG : rot -29:sc= 0.944 USER MOD Single : B 16 TYR OH : rot 98:sc= 0.00306 USER MOD Single : B 26 TYR OH : rot 85:sc= -5.84! USER MOD Single : B 27 THR OG1 : rot 180:sc= 0.306 USER MOD Single : B 28 LYS NZ :NH3+ -149:sc= -0.102 (180deg=-0.483) USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -4.830 3.566 2.003 1.00 0.00 N ATOM 30 CA VAL A 3 -4.329 4.086 0.735 1.00 0.00 C ATOM 31 C VAL A 3 -4.612 5.581 0.614 1.00 0.00 C ATOM 32 O VAL A 3 -5.280 6.028 -0.319 1.00 0.00 O ATOM 33 CB VAL A 3 -4.966 3.353 -0.459 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.468 3.593 -0.490 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.318 3.796 -1.759 1.00 0.00 C ATOM 0 HA VAL A 3 -3.252 3.918 0.719 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.796 2.283 -0.343 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.903 3.068 -1.340 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.915 3.222 0.433 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.664 4.661 -0.585 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.780 3.269 -2.594 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.456 4.870 -1.887 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.252 3.568 -1.730 1.00 0.00 H new ATOM 45 N GLU A 4 -4.099 6.347 1.565 1.00 0.00 N ATOM 46 CA GLU A 4 -4.297 7.792 1.566 1.00 0.00 C ATOM 47 C GLU A 4 -3.235 8.488 0.714 1.00 0.00 C ATOM 48 O GLU A 4 -3.427 8.671 -0.488 1.00 0.00 O ATOM 49 CB GLU A 4 -4.298 8.352 3.001 1.00 0.00 C ATOM 50 CG GLU A 4 -3.365 7.630 3.965 1.00 0.00 C ATOM 51 CD GLU A 4 -4.023 7.319 5.295 1.00 0.00 C ATOM 52 OE1 GLU A 4 -4.841 8.141 5.760 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.721 6.254 5.873 1.00 0.00 O ATOM 0 H GLU A 4 -3.544 5.995 2.345 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.274 7.994 1.126 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.019 9.405 2.966 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.313 8.304 3.395 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.024 6.701 3.507 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.481 8.244 4.137 1.00 0.00 H new ATOM 60 N GLN A 5 -2.117 8.870 1.334 1.00 0.00 N ATOM 61 CA GLN A 5 -1.030 9.544 0.624 1.00 0.00 C ATOM 62 C GLN A 5 -0.716 8.859 -0.703 1.00 0.00 C ATOM 63 O GLN A 5 -0.254 9.496 -1.645 1.00 0.00 O ATOM 64 CB GLN A 5 0.228 9.579 1.495 1.00 0.00 C ATOM 65 CG GLN A 5 0.164 10.597 2.620 1.00 0.00 C ATOM 66 CD GLN A 5 0.886 10.129 3.869 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.360 10.230 4.978 1.00 0.00 O ATOM 68 NE2 GLN A 5 2.098 9.616 3.693 1.00 0.00 N ATOM 0 H GLN A 5 -1.941 8.723 2.328 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.357 10.562 0.412 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.391 8.589 1.921 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.089 9.801 0.865 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.602 11.536 2.281 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.879 10.801 2.862 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.494 9.552 2.755 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.633 9.286 4.496 1.00 0.00 H new ATOM 77 N CYS A 6 -0.960 7.556 -0.767 1.00 0.00 N ATOM 78 CA CYS A 6 -0.694 6.779 -1.973 1.00 0.00 C ATOM 79 C CYS A 6 -1.524 7.264 -3.152 1.00 0.00 C ATOM 80 O CYS A 6 -1.042 8.025 -3.992 1.00 0.00 O ATOM 81 CB CYS A 6 -0.957 5.294 -1.700 1.00 0.00 C ATOM 82 SG CYS A 6 0.073 4.598 -0.370 1.00 0.00 S ATOM 0 H CYS A 6 -1.344 7.012 0.006 1.00 0.00 H new ATOM 0 HA CYS A 6 0.354 6.916 -2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.007 5.162 -1.440 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.782 4.729 -2.616 1.00 0.00 H new ATOM 87 N CYS A 7 -2.760 6.806 -3.226 1.00 0.00 N ATOM 88 CA CYS A 7 -3.643 7.171 -4.316 1.00 0.00 C ATOM 89 C CYS A 7 -3.884 8.681 -4.405 1.00 0.00 C ATOM 90 O CYS A 7 -4.420 9.163 -5.404 1.00 0.00 O ATOM 91 CB CYS A 7 -4.966 6.437 -4.160 1.00 0.00 C ATOM 92 SG CYS A 7 -5.607 5.675 -5.688 1.00 0.00 S ATOM 0 H CYS A 7 -3.176 6.177 -2.539 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.155 6.878 -5.246 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.846 5.659 -3.406 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.710 7.137 -3.780 1.00 0.00 H new ATOM 97 N THR A 8 -3.511 9.430 -3.368 1.00 0.00 N ATOM 98 CA THR A 8 -3.727 10.874 -3.375 1.00 0.00 C ATOM 99 C THR A 8 -2.453 11.654 -3.706 1.00 0.00 C ATOM 100 O THR A 8 -2.517 12.701 -4.351 1.00 0.00 O ATOM 101 CB THR A 8 -4.285 11.335 -2.028 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.745 12.672 -2.107 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.276 11.264 -0.906 1.00 0.00 C ATOM 0 H THR A 8 -3.065 9.067 -2.525 1.00 0.00 H new ATOM 0 HA THR A 8 -4.451 11.083 -4.162 1.00 0.00 H new ATOM 0 HB THR A 8 -5.101 10.648 -1.804 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.100 12.948 -1.236 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.738 11.605 0.021 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.938 10.235 -0.785 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.423 11.901 -1.142 1.00 0.00 H new ATOM 111 N SER A 9 -1.298 11.163 -3.257 1.00 0.00 N ATOM 112 CA SER A 9 -0.040 11.861 -3.518 1.00 0.00 C ATOM 113 C SER A 9 1.192 10.978 -3.245 1.00 0.00 C ATOM 114 O SER A 9 1.235 9.817 -3.651 1.00 0.00 O ATOM 115 CB SER A 9 0.015 13.143 -2.681 1.00 0.00 C ATOM 116 OG SER A 9 0.996 14.037 -3.179 1.00 0.00 O ATOM 0 H SER A 9 -1.207 10.300 -2.720 1.00 0.00 H new ATOM 0 HA SER A 9 -0.011 12.112 -4.578 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.961 13.628 -2.689 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.239 12.894 -1.644 1.00 0.00 H new ATOM 0 HG SER A 9 1.010 14.848 -2.628 1.00 0.00 H new ATOM 122 N ILE A 10 2.199 11.552 -2.577 1.00 0.00 N ATOM 123 CA ILE A 10 3.448 10.853 -2.267 1.00 0.00 C ATOM 124 C ILE A 10 3.314 9.926 -1.050 1.00 0.00 C ATOM 125 O ILE A 10 3.093 10.387 0.070 1.00 0.00 O ATOM 126 CB ILE A 10 4.567 11.889 -2.006 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.613 12.911 -3.144 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.923 11.221 -1.852 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.921 12.295 -4.493 1.00 0.00 C ATOM 0 H ILE A 10 2.170 12.513 -2.237 1.00 0.00 H new ATOM 0 HA ILE A 10 3.697 10.230 -3.126 1.00 0.00 H new ATOM 0 HB ILE A 10 4.337 12.398 -1.070 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.654 13.426 -3.199 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.367 13.664 -2.916 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.684 11.980 -1.670 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.894 10.528 -1.011 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.166 10.676 -2.764 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.938 13.075 -5.254 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.893 11.803 -4.455 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.153 11.562 -4.742 1.00 0.00 H new ATOM 141 N CYS A 11 3.460 8.614 -1.279 1.00 0.00 N ATOM 142 CA CYS A 11 3.367 7.621 -0.201 1.00 0.00 C ATOM 143 C CYS A 11 4.470 6.566 -0.329 1.00 0.00 C ATOM 144 O CYS A 11 5.027 6.367 -1.406 1.00 0.00 O ATOM 145 CB CYS A 11 1.983 6.959 -0.202 1.00 0.00 C ATOM 146 SG CYS A 11 1.941 5.243 -0.830 1.00 0.00 S ATOM 0 H CYS A 11 3.643 8.216 -2.200 1.00 0.00 H new ATOM 0 HA CYS A 11 3.505 8.137 0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.594 6.966 0.816 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.308 7.566 -0.805 1.00 0.00 H new ATOM 151 N SER A 12 4.783 5.901 0.780 1.00 0.00 N ATOM 152 CA SER A 12 5.832 4.881 0.794 1.00 0.00 C ATOM 153 C SER A 12 5.336 3.509 0.326 1.00 0.00 C ATOM 154 O SER A 12 4.236 3.058 0.678 1.00 0.00 O ATOM 155 CB SER A 12 6.422 4.760 2.200 1.00 0.00 C ATOM 156 OG SER A 12 5.449 5.046 3.189 1.00 0.00 O ATOM 0 H SER A 12 4.327 6.049 1.680 1.00 0.00 H new ATOM 0 HA SER A 12 6.597 5.205 0.088 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.811 3.753 2.349 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.263 5.445 2.305 1.00 0.00 H new ATOM 0 HG SER A 12 5.444 4.331 3.859 1.00 0.00 H new ATOM 162 N LEU A 13 6.177 2.835 -0.456 1.00 0.00 N ATOM 163 CA LEU A 13 5.854 1.506 -0.955 1.00 0.00 C ATOM 164 C LEU A 13 5.606 0.561 0.211 1.00 0.00 C ATOM 165 O LEU A 13 4.832 -0.390 0.102 1.00 0.00 O ATOM 166 CB LEU A 13 6.989 0.972 -1.834 1.00 0.00 C ATOM 167 CG LEU A 13 6.983 1.471 -3.282 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.961 0.705 -4.108 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.700 2.966 -3.334 1.00 0.00 C ATOM 0 H LEU A 13 7.085 3.189 -0.756 1.00 0.00 H new ATOM 0 HA LEU A 13 4.950 1.570 -1.560 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.940 1.245 -1.377 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.939 -0.117 -1.842 1.00 0.00 H new ATOM 0 HG LEU A 13 7.971 1.295 -3.708 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.972 1.074 -5.134 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.210 -0.356 -4.102 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.968 0.848 -3.682 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.700 3.300 -4.371 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.726 3.168 -2.888 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.471 3.502 -2.780 1.00 0.00 H new ATOM 181 N TYR A 14 6.257 0.844 1.339 1.00 0.00 N ATOM 182 CA TYR A 14 6.093 0.035 2.538 1.00 0.00 C ATOM 183 C TYR A 14 4.615 -0.074 2.883 1.00 0.00 C ATOM 184 O TYR A 14 4.143 -1.116 3.338 1.00 0.00 O ATOM 185 CB TYR A 14 6.865 0.653 3.707 1.00 0.00 C ATOM 186 CG TYR A 14 6.881 -0.211 4.949 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.110 -1.578 4.865 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.668 0.344 6.204 1.00 0.00 C ATOM 189 CE1 TYR A 14 7.126 -2.368 6.000 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.683 -0.439 7.342 1.00 0.00 C ATOM 191 CZ TYR A 14 6.913 -1.794 7.235 1.00 0.00 C ATOM 192 OH TYR A 14 6.928 -2.578 8.366 1.00 0.00 O ATOM 0 H TYR A 14 6.902 1.628 1.444 1.00 0.00 H new ATOM 0 HA TYR A 14 6.491 -0.962 2.351 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.892 0.842 3.393 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.423 1.619 3.953 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.278 -2.031 3.899 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.488 1.405 6.292 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.305 -3.430 5.919 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.515 0.008 8.311 1.00 0.00 H new ATOM 0 HH TYR A 14 6.762 -2.019 9.154 1.00 0.00 H new ATOM 202 N GLN A 15 3.887 1.012 2.637 1.00 0.00 N ATOM 203 CA GLN A 15 2.457 1.046 2.893 1.00 0.00 C ATOM 204 C GLN A 15 1.756 0.003 2.032 1.00 0.00 C ATOM 205 O GLN A 15 0.893 -0.734 2.508 1.00 0.00 O ATOM 206 CB GLN A 15 1.896 2.438 2.597 1.00 0.00 C ATOM 207 CG GLN A 15 2.455 3.524 3.502 1.00 0.00 C ATOM 208 CD GLN A 15 1.726 4.844 3.344 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.225 5.768 2.701 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.538 4.939 3.930 1.00 0.00 N ATOM 0 H GLN A 15 4.268 1.880 2.260 1.00 0.00 H new ATOM 0 HA GLN A 15 2.280 0.819 3.944 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.111 2.694 1.560 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.811 2.413 2.701 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.388 3.198 4.540 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.513 3.668 3.281 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.163 4.148 4.453 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.001 5.803 3.857 1.00 0.00 H new ATOM 219 N LEU A 16 2.149 -0.064 0.762 1.00 0.00 N ATOM 220 CA LEU A 16 1.563 -1.039 -0.160 1.00 0.00 C ATOM 221 C LEU A 16 1.832 -2.459 0.319 1.00 0.00 C ATOM 222 O LEU A 16 0.952 -3.319 0.271 1.00 0.00 O ATOM 223 CB LEU A 16 2.127 -0.857 -1.572 1.00 0.00 C ATOM 224 CG LEU A 16 1.599 0.352 -2.349 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.095 0.271 -2.538 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.965 1.640 -1.644 1.00 0.00 C ATOM 0 H LEU A 16 2.862 0.537 0.349 1.00 0.00 H new ATOM 0 HA LEU A 16 0.486 -0.871 -0.185 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.212 -0.775 -1.502 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.912 -1.757 -2.148 1.00 0.00 H new ATOM 0 HG LEU A 16 2.067 0.343 -3.333 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.249 1.144 -3.093 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.154 -0.634 -3.093 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.393 0.245 -1.564 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.581 2.487 -2.212 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.529 1.645 -0.645 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.050 1.717 -1.566 1.00 0.00 H new ATOM 238 N GLU A 17 3.051 -2.700 0.784 1.00 0.00 N ATOM 239 CA GLU A 17 3.433 -4.018 1.277 1.00 0.00 C ATOM 240 C GLU A 17 2.510 -4.466 2.410 1.00 0.00 C ATOM 241 O GLU A 17 2.387 -5.658 2.687 1.00 0.00 O ATOM 242 CB GLU A 17 4.886 -4.003 1.759 1.00 0.00 C ATOM 243 CG GLU A 17 5.712 -5.168 1.239 1.00 0.00 C ATOM 244 CD GLU A 17 6.188 -6.088 2.347 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.378 -6.404 3.244 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.369 -6.491 2.316 1.00 0.00 O ATOM 0 H GLU A 17 3.792 -2.001 0.830 1.00 0.00 H new ATOM 0 HA GLU A 17 3.338 -4.728 0.456 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.354 -3.069 1.447 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.899 -4.017 2.849 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.117 -5.741 0.527 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.575 -4.783 0.696 1.00 0.00 H new ATOM 253 N ASN A 18 1.862 -3.502 3.060 1.00 0.00 N ATOM 254 CA ASN A 18 0.952 -3.801 4.159 1.00 0.00 C ATOM 255 C ASN A 18 -0.345 -4.414 3.640 1.00 0.00 C ATOM 256 O ASN A 18 -0.862 -5.374 4.212 1.00 0.00 O ATOM 257 CB ASN A 18 0.644 -2.533 4.957 1.00 0.00 C ATOM 258 CG ASN A 18 -0.223 -2.808 6.170 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.279 -2.200 6.344 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.221 -3.730 7.017 1.00 0.00 N ATOM 0 H ASN A 18 1.951 -2.509 2.844 1.00 0.00 H new ATOM 0 HA ASN A 18 1.440 -4.523 4.813 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.579 -2.074 5.279 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.141 -1.814 4.311 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.319 -3.959 7.851 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.102 -4.209 6.833 1.00 0.00 H new ATOM 267 N TYR A 19 -0.865 -3.852 2.554 1.00 0.00 N ATOM 268 CA TYR A 19 -2.103 -4.343 1.954 1.00 0.00 C ATOM 269 C TYR A 19 -2.002 -5.830 1.636 1.00 0.00 C ATOM 270 O TYR A 19 -3.014 -6.527 1.560 1.00 0.00 O ATOM 271 CB TYR A 19 -2.431 -3.551 0.687 1.00 0.00 C ATOM 272 CG TYR A 19 -2.513 -2.055 0.907 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.474 -1.515 2.189 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.631 -1.182 -0.167 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.550 -0.154 2.392 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.706 0.184 0.030 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.664 0.691 1.312 1.00 0.00 C ATOM 278 OH TYR A 19 -2.736 2.047 1.516 1.00 0.00 O ATOM 0 H TYR A 19 -0.449 -3.056 2.070 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.908 -4.203 2.675 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.671 -3.757 -0.066 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.381 -3.903 0.285 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.383 -2.174 3.040 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.665 -1.577 -1.172 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.520 0.247 3.394 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.797 0.850 -0.815 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.525 2.255 2.059 1.00 0.00 H new ATOM 288 N CYS A 20 -0.770 -6.305 1.452 1.00 0.00 N ATOM 289 CA CYS A 20 -0.511 -7.715 1.144 1.00 0.00 C ATOM 290 C CYS A 20 -1.497 -8.640 1.858 1.00 0.00 C ATOM 291 O CYS A 20 -1.475 -8.759 3.082 1.00 0.00 O ATOM 292 CB CYS A 20 0.915 -8.089 1.550 1.00 0.00 C ATOM 293 SG CYS A 20 2.164 -7.774 0.265 1.00 0.00 S ATOM 0 H CYS A 20 0.071 -5.731 1.511 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.638 -7.843 0.069 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.184 -7.530 2.447 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.940 -9.146 1.814 1.00 0.00 H new ATOM 298 N ASN A 21 -2.357 -9.296 1.084 1.00 0.00 N ATOM 299 CA ASN A 21 -3.346 -10.210 1.646 1.00 0.00 C ATOM 300 C ASN A 21 -4.156 -10.883 0.542 1.00 0.00 C ATOM 301 O ASN A 21 -4.040 -10.529 -0.632 1.00 0.00 O ATOM 302 CB ASN A 21 -4.281 -9.462 2.599 1.00 0.00 C ATOM 303 CG ASN A 21 -5.284 -10.381 3.270 1.00 0.00 C ATOM 304 OD1 ASN A 21 -6.493 -10.168 3.182 1.00 0.00 O ATOM 305 ND2 ASN A 21 -4.785 -11.409 3.944 1.00 0.00 N ATOM 0 H ASN A 21 -2.389 -9.212 0.068 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.814 -10.982 2.203 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.689 -8.957 3.362 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.815 -8.689 2.047 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.411 -12.062 4.416 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.775 -11.547 3.990 1.00 0.00 H new ATOM 313 N PHE B 1 9.066 5.475 -9.397 1.00 0.00 N ATOM 314 CA PHE B 1 9.032 5.717 -10.837 1.00 0.00 C ATOM 315 C PHE B 1 8.968 7.210 -11.125 1.00 0.00 C ATOM 316 O PHE B 1 9.853 7.777 -11.768 1.00 0.00 O ATOM 317 CB PHE B 1 7.831 5.017 -11.481 1.00 0.00 C ATOM 318 CG PHE B 1 7.068 4.156 -10.526 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.438 2.841 -10.321 1.00 0.00 C ATOM 320 CD2 PHE B 1 5.996 4.669 -9.823 1.00 0.00 C ATOM 321 CE1 PHE B 1 6.748 2.048 -9.431 1.00 0.00 C ATOM 322 CE2 PHE B 1 5.301 3.886 -8.931 1.00 0.00 C ATOM 323 CZ PHE B 1 5.676 2.570 -8.732 1.00 0.00 C ATOM 0 H1 PHE B 1 9.692 4.669 -9.195 1.00 0.00 H new ATOM 0 H2 PHE B 1 9.424 6.322 -8.911 1.00 0.00 H new ATOM 0 H3 PHE B 1 8.106 5.261 -9.058 1.00 0.00 H new ATOM 0 HA PHE B 1 9.947 5.308 -11.266 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.161 5.769 -11.897 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.179 4.405 -12.313 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.277 2.431 -10.864 1.00 0.00 H new ATOM 0 HD2 PHE B 1 5.700 5.696 -9.975 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.044 1.020 -9.280 1.00 0.00 H new ATOM 0 HE2 PHE B 1 4.464 4.298 -8.387 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.133 1.952 -8.032 1.00 0.00 H new ATOM 333 N VAL B 2 7.906 7.835 -10.636 1.00 0.00 N ATOM 334 CA VAL B 2 7.687 9.264 -10.817 1.00 0.00 C ATOM 335 C VAL B 2 8.125 10.027 -9.574 1.00 0.00 C ATOM 336 O VAL B 2 8.683 11.121 -9.654 1.00 0.00 O ATOM 337 CB VAL B 2 6.194 9.558 -11.103 1.00 0.00 C ATOM 338 CG1 VAL B 2 5.608 8.493 -12.013 1.00 0.00 C ATOM 339 CG2 VAL B 2 5.388 9.636 -9.813 1.00 0.00 C ATOM 0 H VAL B 2 7.173 7.367 -10.103 1.00 0.00 H new ATOM 0 HA VAL B 2 8.281 9.591 -11.670 1.00 0.00 H new ATOM 0 HB VAL B 2 6.137 10.526 -11.601 1.00 0.00 H new ATOM 0 HG11 VAL B 2 4.558 8.715 -12.204 1.00 0.00 H new ATOM 0 HG12 VAL B 2 6.154 8.480 -12.957 1.00 0.00 H new ATOM 0 HG13 VAL B 2 5.691 7.518 -11.533 1.00 0.00 H new ATOM 0 HG21 VAL B 2 4.344 9.844 -10.048 1.00 0.00 H new ATOM 0 HG22 VAL B 2 5.459 8.687 -9.282 1.00 0.00 H new ATOM 0 HG23 VAL B 2 5.784 10.434 -9.184 1.00 0.00 H new ATOM 349 N ASN B 3 7.852 9.423 -8.428 1.00 0.00 N ATOM 350 CA ASN B 3 8.185 9.992 -7.133 1.00 0.00 C ATOM 351 C ASN B 3 7.689 9.062 -6.044 1.00 0.00 C ATOM 352 O ASN B 3 8.460 8.302 -5.459 1.00 0.00 O ATOM 353 CB ASN B 3 7.555 11.379 -6.965 1.00 0.00 C ATOM 354 CG ASN B 3 8.515 12.499 -7.317 1.00 0.00 C ATOM 355 OD1 ASN B 3 8.199 13.374 -8.123 1.00 0.00 O ATOM 356 ND2 ASN B 3 9.697 12.476 -6.712 1.00 0.00 N ATOM 0 H ASN B 3 7.389 8.516 -8.371 1.00 0.00 H new ATOM 0 HA ASN B 3 9.267 10.104 -7.063 1.00 0.00 H new ATOM 0 HB2 ASN B 3 6.670 11.451 -7.597 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.222 11.501 -5.934 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.385 13.203 -6.909 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.917 11.731 -6.050 1.00 0.00 H new ATOM 363 N GLN B 4 6.392 9.118 -5.789 1.00 0.00 N ATOM 364 CA GLN B 4 5.788 8.267 -4.782 1.00 0.00 C ATOM 365 C GLN B 4 4.274 8.172 -4.952 1.00 0.00 C ATOM 366 O GLN B 4 3.563 7.795 -4.022 1.00 0.00 O ATOM 367 CB GLN B 4 6.142 8.779 -3.400 1.00 0.00 C ATOM 368 CG GLN B 4 6.898 7.773 -2.553 1.00 0.00 C ATOM 369 CD GLN B 4 8.401 7.971 -2.614 1.00 0.00 C ATOM 370 OE1 GLN B 4 9.097 7.030 -3.241 1.00 0.00 O flip ATOM 371 NE2 GLN B 4 8.929 8.960 -2.107 1.00 0.00 N flip ATOM 0 H GLN B 4 5.741 9.742 -6.265 1.00 0.00 H new ATOM 0 HA GLN B 4 6.187 7.260 -4.906 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.744 9.682 -3.500 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.226 9.062 -2.881 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.566 7.853 -1.518 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.654 6.765 -2.889 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.355 9.659 -1.635 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.940 9.081 -2.159 1.00 0.00 H new ATOM 380 N HIS B 5 3.788 8.506 -6.141 1.00 0.00 N ATOM 381 CA HIS B 5 2.359 8.435 -6.422 1.00 0.00 C ATOM 382 C HIS B 5 1.931 6.976 -6.439 1.00 0.00 C ATOM 383 O HIS B 5 2.385 6.202 -7.281 1.00 0.00 O ATOM 384 CB HIS B 5 2.040 9.099 -7.764 1.00 0.00 C ATOM 385 CG HIS B 5 2.107 10.593 -7.722 1.00 0.00 C ATOM 386 ND1 HIS B 5 2.402 11.366 -8.826 1.00 0.00 N ATOM 387 CD2 HIS B 5 1.915 11.462 -6.699 1.00 0.00 C ATOM 388 CE1 HIS B 5 2.390 12.642 -8.484 1.00 0.00 C ATOM 389 NE2 HIS B 5 2.097 12.727 -7.200 1.00 0.00 N ATOM 0 H HIS B 5 4.359 8.827 -6.923 1.00 0.00 H new ATOM 0 HA HIS B 5 1.811 8.968 -5.645 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.739 8.733 -8.516 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.042 8.797 -8.082 1.00 0.00 H new ATOM 0 HD2 HIS B 5 1.665 11.206 -5.680 1.00 0.00 H new ATOM 0 HE1 HIS B 5 2.587 13.474 -9.143 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.018 13.593 -6.666 1.00 0.00 H new ATOM 398 N LEU B 6 1.080 6.589 -5.494 1.00 0.00 N ATOM 399 CA LEU B 6 0.640 5.208 -5.406 1.00 0.00 C ATOM 400 C LEU B 6 -0.873 5.119 -5.523 1.00 0.00 C ATOM 401 O LEU B 6 -1.586 4.931 -4.540 1.00 0.00 O ATOM 402 CB LEU B 6 1.137 4.599 -4.095 1.00 0.00 C ATOM 403 CG LEU B 6 2.546 4.003 -4.158 1.00 0.00 C ATOM 404 CD1 LEU B 6 2.502 2.633 -4.790 1.00 0.00 C ATOM 405 CD2 LEU B 6 3.482 4.905 -4.942 1.00 0.00 C ATOM 0 H LEU B 6 0.686 7.209 -4.786 1.00 0.00 H new ATOM 0 HA LEU B 6 1.062 4.639 -6.235 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.117 5.368 -3.323 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.441 3.819 -3.786 1.00 0.00 H new ATOM 0 HG LEU B 6 2.925 3.917 -3.140 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.509 2.218 -4.830 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.863 1.979 -4.196 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.102 2.711 -5.801 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.476 4.459 -4.972 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.107 5.024 -5.958 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.536 5.881 -4.459 1.00 0.00 H new ATOM 417 N CYS B 7 -1.343 5.274 -6.747 1.00 0.00 N ATOM 418 CA CYS B 7 -2.766 5.239 -7.044 1.00 0.00 C ATOM 419 C CYS B 7 -3.063 4.311 -8.222 1.00 0.00 C ATOM 420 O CYS B 7 -2.248 4.174 -9.134 1.00 0.00 O ATOM 421 CB CYS B 7 -3.240 6.661 -7.360 1.00 0.00 C ATOM 422 SG CYS B 7 -5.036 6.937 -7.174 1.00 0.00 S ATOM 0 H CYS B 7 -0.751 5.428 -7.563 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.299 4.851 -6.176 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.712 7.357 -6.708 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.955 6.904 -8.384 1.00 0.00 H new ATOM 438 N SER B 9 -3.331 1.701 -11.025 1.00 0.00 N ATOM 439 CA SER B 9 -2.276 0.845 -11.576 1.00 0.00 C ATOM 440 C SER B 9 -0.879 1.211 -11.057 1.00 0.00 C ATOM 441 O SER B 9 0.110 0.587 -11.444 1.00 0.00 O ATOM 442 CB SER B 9 -2.285 0.924 -13.103 1.00 0.00 C ATOM 443 OG SER B 9 -1.315 0.059 -13.665 1.00 0.00 O ATOM 0 HA SER B 9 -2.491 -0.171 -11.245 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.274 0.659 -13.478 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.089 1.949 -13.418 1.00 0.00 H new ATOM 0 HG SER B 9 -0.567 -0.044 -13.040 1.00 0.00 H new ATOM 449 N ASP B 10 -0.797 2.200 -10.173 1.00 0.00 N ATOM 450 CA ASP B 10 0.482 2.615 -9.600 1.00 0.00 C ATOM 451 C ASP B 10 0.726 1.850 -8.318 1.00 0.00 C ATOM 452 O ASP B 10 1.682 1.081 -8.205 1.00 0.00 O ATOM 453 CB ASP B 10 0.508 4.117 -9.322 1.00 0.00 C ATOM 454 CG ASP B 10 -0.023 4.933 -10.485 1.00 0.00 C ATOM 455 OD1 ASP B 10 -0.181 4.366 -11.586 1.00 0.00 O ATOM 456 OD2 ASP B 10 -0.281 6.140 -10.294 1.00 0.00 O ATOM 0 H ASP B 10 -1.601 2.730 -9.837 1.00 0.00 H new ATOM 0 HA ASP B 10 1.270 2.396 -10.321 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.086 4.329 -8.433 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.530 4.425 -9.103 1.00 0.00 H new ATOM 461 N LEU B 11 -0.183 2.028 -7.364 1.00 0.00 N ATOM 462 CA LEU B 11 -0.103 1.318 -6.111 1.00 0.00 C ATOM 463 C LEU B 11 -0.321 -0.144 -6.403 1.00 0.00 C ATOM 464 O LEU B 11 0.160 -1.020 -5.690 1.00 0.00 O ATOM 465 CB LEU B 11 -1.132 1.865 -5.120 1.00 0.00 C ATOM 466 CG LEU B 11 -2.258 0.912 -4.727 1.00 0.00 C ATOM 467 CD1 LEU B 11 -2.672 1.154 -3.292 1.00 0.00 C ATOM 468 CD2 LEU B 11 -3.436 1.088 -5.664 1.00 0.00 C ATOM 0 H LEU B 11 -0.980 2.660 -7.444 1.00 0.00 H new ATOM 0 HA LEU B 11 0.874 1.453 -5.647 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.608 2.169 -4.214 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.577 2.764 -5.548 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.901 -0.114 -4.810 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.476 0.468 -3.025 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.819 0.988 -2.634 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.020 2.181 -3.182 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.235 0.404 -5.377 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.798 2.114 -5.605 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.124 0.872 -6.686 1.00 0.00 H new ATOM 480 N VAL B 12 -1.033 -0.384 -7.492 1.00 0.00 N ATOM 481 CA VAL B 12 -1.311 -1.718 -7.940 1.00 0.00 C ATOM 482 C VAL B 12 -0.026 -2.362 -8.422 1.00 0.00 C ATOM 483 O VAL B 12 0.332 -3.456 -7.985 1.00 0.00 O ATOM 484 CB VAL B 12 -2.351 -1.699 -9.066 1.00 0.00 C ATOM 485 CG1 VAL B 12 -2.540 -3.074 -9.650 1.00 0.00 C ATOM 486 CG2 VAL B 12 -3.667 -1.145 -8.558 1.00 0.00 C ATOM 0 H VAL B 12 -1.429 0.347 -8.083 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.717 -2.298 -7.111 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.984 -1.048 -9.859 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.283 -3.032 -10.446 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.593 -3.430 -10.055 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.881 -3.756 -8.871 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.396 -1.138 -9.369 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.035 -1.770 -7.745 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.518 -0.128 -8.195 1.00 0.00 H new ATOM 496 N GLU B 13 0.693 -1.651 -9.291 1.00 0.00 N ATOM 497 CA GLU B 13 1.974 -2.140 -9.782 1.00 0.00 C ATOM 498 C GLU B 13 2.783 -2.573 -8.575 1.00 0.00 C ATOM 499 O GLU B 13 3.127 -3.741 -8.429 1.00 0.00 O ATOM 500 CB GLU B 13 2.715 -1.052 -10.563 1.00 0.00 C ATOM 501 CG GLU B 13 3.341 -1.551 -11.856 1.00 0.00 C ATOM 502 CD GLU B 13 4.394 -0.602 -12.398 1.00 0.00 C ATOM 503 OE1 GLU B 13 4.016 0.392 -13.053 1.00 0.00 O ATOM 504 OE2 GLU B 13 5.596 -0.856 -12.170 1.00 0.00 O ATOM 0 H GLU B 13 0.411 -0.744 -9.664 1.00 0.00 H new ATOM 0 HA GLU B 13 1.822 -2.975 -10.466 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.020 -0.244 -10.793 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.496 -0.630 -9.930 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.792 -2.528 -11.684 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.560 -1.688 -12.604 1.00 0.00 H new ATOM 511 N ALA B 14 3.014 -1.624 -7.672 1.00 0.00 N ATOM 512 CA ALA B 14 3.710 -1.910 -6.432 1.00 0.00 C ATOM 513 C ALA B 14 3.044 -3.107 -5.764 1.00 0.00 C ATOM 514 O ALA B 14 3.625 -4.169 -5.681 1.00 0.00 O ATOM 515 CB ALA B 14 3.698 -0.691 -5.520 1.00 0.00 C ATOM 0 H ALA B 14 2.727 -0.651 -7.781 1.00 0.00 H new ATOM 0 HA ALA B 14 4.753 -2.150 -6.638 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.225 -0.924 -4.594 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.193 0.142 -6.019 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.668 -0.417 -5.292 1.00 0.00 H new ATOM 521 N LEU B 15 1.807 -2.950 -5.317 1.00 0.00 N ATOM 522 CA LEU B 15 1.085 -4.056 -4.684 1.00 0.00 C ATOM 523 C LEU B 15 1.401 -5.390 -5.368 1.00 0.00 C ATOM 524 O LEU B 15 1.508 -6.422 -4.711 1.00 0.00 O ATOM 525 CB LEU B 15 -0.419 -3.812 -4.754 1.00 0.00 C ATOM 526 CG LEU B 15 -1.103 -3.742 -3.399 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.770 -4.967 -2.576 1.00 0.00 C ATOM 528 CD2 LEU B 15 -0.671 -2.493 -2.674 1.00 0.00 C ATOM 0 H LEU B 15 1.282 -2.078 -5.377 1.00 0.00 H new ATOM 0 HA LEU B 15 1.408 -4.106 -3.644 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.600 -2.879 -5.288 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.878 -4.609 -5.339 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.182 -3.711 -3.549 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.268 -4.902 -1.608 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.110 -5.860 -3.099 1.00 0.00 H new ATOM 0 HD13 LEU B 15 0.308 -5.023 -2.426 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.164 -2.447 -1.703 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.410 -2.510 -2.532 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.946 -1.617 -3.262 1.00 0.00 H new ATOM 540 N TYR B 16 1.569 -5.359 -6.682 1.00 0.00 N ATOM 541 CA TYR B 16 1.897 -6.569 -7.433 1.00 0.00 C ATOM 542 C TYR B 16 3.398 -6.826 -7.399 1.00 0.00 C ATOM 543 O TYR B 16 3.855 -7.969 -7.367 1.00 0.00 O ATOM 544 CB TYR B 16 1.421 -6.434 -8.873 1.00 0.00 C ATOM 545 CG TYR B 16 -0.032 -6.759 -9.031 1.00 0.00 C ATOM 546 CD1 TYR B 16 -0.539 -7.955 -8.552 1.00 0.00 C ATOM 547 CD2 TYR B 16 -0.896 -5.869 -9.645 1.00 0.00 C ATOM 548 CE1 TYR B 16 -1.878 -8.261 -8.681 1.00 0.00 C ATOM 549 CE2 TYR B 16 -2.238 -6.163 -9.778 1.00 0.00 C ATOM 550 CZ TYR B 16 -2.725 -7.362 -9.295 1.00 0.00 C ATOM 551 OH TYR B 16 -4.062 -7.660 -9.426 1.00 0.00 O ATOM 0 H TYR B 16 1.485 -4.516 -7.250 1.00 0.00 H new ATOM 0 HA TYR B 16 1.390 -7.415 -6.970 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.602 -5.416 -9.218 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.009 -7.095 -9.510 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.124 -8.659 -8.070 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.515 -4.932 -10.025 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.260 -9.198 -8.304 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.903 -5.460 -10.257 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.566 -7.224 -8.707 1.00 0.00 H new ATOM 561 N LEU B 17 4.148 -5.738 -7.398 1.00 0.00 N ATOM 562 CA LEU B 17 5.600 -5.773 -7.356 1.00 0.00 C ATOM 563 C LEU B 17 6.070 -5.917 -5.909 1.00 0.00 C ATOM 564 O LEU B 17 6.811 -6.833 -5.555 1.00 0.00 O ATOM 565 CB LEU B 17 6.128 -4.463 -7.938 1.00 0.00 C ATOM 566 CG LEU B 17 6.245 -4.390 -9.464 1.00 0.00 C ATOM 567 CD1 LEU B 17 4.911 -4.695 -10.130 1.00 0.00 C ATOM 568 CD2 LEU B 17 6.730 -3.011 -9.880 1.00 0.00 C ATOM 0 H LEU B 17 3.762 -4.794 -7.427 1.00 0.00 H new ATOM 0 HA LEU B 17 5.972 -6.619 -7.933 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.475 -3.655 -7.607 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.113 -4.272 -7.511 1.00 0.00 H new ATOM 0 HG LEU B 17 6.966 -5.140 -9.788 1.00 0.00 H new ATOM 0 HD11 LEU B 17 5.023 -4.636 -11.213 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.587 -5.698 -9.853 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.166 -3.970 -9.802 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.811 -2.966 -10.966 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.021 -2.257 -9.537 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.706 -2.819 -9.435 1.00 0.00 H new ATOM 580 N VAL B 18 5.594 -4.990 -5.087 1.00 0.00 N ATOM 581 CA VAL B 18 5.881 -4.933 -3.670 1.00 0.00 C ATOM 582 C VAL B 18 5.523 -6.254 -2.987 1.00 0.00 C ATOM 583 O VAL B 18 6.332 -6.828 -2.259 1.00 0.00 O ATOM 584 CB VAL B 18 5.076 -3.757 -3.054 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.211 -4.190 -1.883 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.996 -2.616 -2.660 1.00 0.00 C ATOM 0 H VAL B 18 4.981 -4.238 -5.403 1.00 0.00 H new ATOM 0 HA VAL B 18 6.948 -4.770 -3.517 1.00 0.00 H new ATOM 0 HB VAL B 18 4.397 -3.401 -3.829 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.671 -3.328 -1.491 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.498 -4.944 -2.216 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.842 -4.609 -1.100 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.407 -1.805 -2.231 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.718 -2.969 -1.924 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.524 -2.254 -3.542 1.00 0.00 H new ATOM 596 N CYS B 19 4.302 -6.727 -3.231 1.00 0.00 N ATOM 597 CA CYS B 19 3.834 -7.977 -2.643 1.00 0.00 C ATOM 598 C CYS B 19 4.479 -9.179 -3.327 1.00 0.00 C ATOM 599 O CYS B 19 5.295 -9.880 -2.729 1.00 0.00 O ATOM 600 CB CYS B 19 2.310 -8.074 -2.738 1.00 0.00 C ATOM 601 SG CYS B 19 1.531 -8.888 -1.308 1.00 0.00 S ATOM 0 H CYS B 19 3.621 -6.263 -3.832 1.00 0.00 H new ATOM 0 HA CYS B 19 4.124 -7.984 -1.592 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.898 -7.070 -2.841 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.046 -8.621 -3.643 1.00 0.00 H new ATOM 606 N GLY B 20 4.111 -9.411 -4.582 1.00 0.00 N ATOM 607 CA GLY B 20 4.668 -10.528 -5.323 1.00 0.00 C ATOM 608 C GLY B 20 3.602 -11.440 -5.899 1.00 0.00 C ATOM 609 O GLY B 20 3.562 -12.630 -5.590 1.00 0.00 O ATOM 0 H GLY B 20 3.437 -8.846 -5.099 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.290 -10.147 -6.133 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.318 -11.106 -4.666 1.00 0.00 H new ATOM 613 N GLU B 21 2.738 -10.875 -6.741 1.00 0.00 N ATOM 614 CA GLU B 21 1.658 -11.632 -7.377 1.00 0.00 C ATOM 615 C GLU B 21 0.961 -12.563 -6.385 1.00 0.00 C ATOM 616 O GLU B 21 0.513 -13.650 -6.752 1.00 0.00 O ATOM 617 CB GLU B 21 2.198 -12.435 -8.566 1.00 0.00 C ATOM 618 CG GLU B 21 3.104 -13.594 -8.175 1.00 0.00 C ATOM 619 CD GLU B 21 4.571 -13.209 -8.164 1.00 0.00 C ATOM 620 OE1 GLU B 21 5.033 -12.598 -9.151 1.00 0.00 O ATOM 621 OE2 GLU B 21 5.260 -13.522 -7.170 1.00 0.00 O ATOM 0 H GLU B 21 2.765 -9.889 -7.001 1.00 0.00 H new ATOM 0 HA GLU B 21 0.920 -10.915 -7.735 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.357 -12.824 -9.140 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.749 -11.763 -9.224 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.820 -13.955 -7.187 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.954 -14.419 -8.872 1.00 0.00 H new ATOM 628 N ARG B 22 0.870 -12.130 -5.133 1.00 0.00 N ATOM 629 CA ARG B 22 0.223 -12.927 -4.096 1.00 0.00 C ATOM 630 C ARG B 22 -1.117 -12.316 -3.693 1.00 0.00 C ATOM 631 O ARG B 22 -1.553 -12.449 -2.550 1.00 0.00 O ATOM 632 CB ARG B 22 1.130 -13.046 -2.870 1.00 0.00 C ATOM 633 CG ARG B 22 0.863 -14.288 -2.035 1.00 0.00 C ATOM 634 CD ARG B 22 1.558 -14.212 -0.685 1.00 0.00 C ATOM 635 NE ARG B 22 0.709 -14.707 0.396 1.00 0.00 N ATOM 636 CZ ARG B 22 0.308 -15.971 0.505 1.00 0.00 C ATOM 637 NH1 ARG B 22 0.672 -16.870 -0.401 1.00 0.00 N ATOM 638 NH2 ARG B 22 -0.459 -16.338 1.523 1.00 0.00 N ATOM 0 H ARG B 22 1.235 -11.234 -4.811 1.00 0.00 H new ATOM 0 HA ARG B 22 0.041 -13.922 -4.502 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.170 -13.055 -3.197 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.000 -12.163 -2.245 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.211 -14.404 -1.887 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.208 -15.171 -2.574 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.479 -14.794 -0.718 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.841 -13.179 -0.480 1.00 0.00 H new ATOM 0 HE ARG B 22 0.406 -14.044 1.110 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.262 -16.593 -1.186 1.00 0.00 H new ATOM 0 HH12 ARG B 22 0.362 -17.838 -0.313 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.741 -15.651 2.222 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -0.766 -17.307 1.607 1.00 0.00 H new ATOM 652 N GLY B 23 -1.765 -11.648 -4.642 1.00 0.00 N ATOM 653 CA GLY B 23 -3.049 -11.028 -4.370 1.00 0.00 C ATOM 654 C GLY B 23 -2.976 -9.991 -3.266 1.00 0.00 C ATOM 655 O GLY B 23 -2.066 -10.018 -2.437 1.00 0.00 O ATOM 0 H GLY B 23 -1.424 -11.525 -5.595 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.421 -10.558 -5.280 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.768 -11.798 -4.092 1.00 0.00 H new ATOM 659 N PHE B 24 -3.939 -9.075 -3.254 1.00 0.00 N ATOM 660 CA PHE B 24 -3.985 -8.025 -2.244 1.00 0.00 C ATOM 661 C PHE B 24 -5.412 -7.527 -2.040 1.00 0.00 C ATOM 662 O PHE B 24 -6.367 -8.143 -2.512 1.00 0.00 O ATOM 663 CB PHE B 24 -3.073 -6.865 -2.643 1.00 0.00 C ATOM 664 CG PHE B 24 -3.207 -6.460 -4.080 1.00 0.00 C ATOM 665 CD1 PHE B 24 -4.378 -5.893 -4.552 1.00 0.00 C ATOM 666 CD2 PHE B 24 -2.156 -6.647 -4.959 1.00 0.00 C ATOM 667 CE1 PHE B 24 -4.498 -5.522 -5.876 1.00 0.00 C ATOM 668 CE2 PHE B 24 -2.268 -6.276 -6.280 1.00 0.00 C ATOM 669 CZ PHE B 24 -3.437 -5.713 -6.743 1.00 0.00 C ATOM 0 H PHE B 24 -4.699 -9.039 -3.934 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.632 -8.444 -1.302 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.295 -6.006 -2.010 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -2.038 -7.145 -2.449 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.207 -5.739 -3.877 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -1.236 -7.089 -4.605 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.418 -5.084 -6.234 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -1.438 -6.427 -6.954 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.525 -5.422 -7.779 1.00 0.00 H new ATOM 679 N PHE B 25 -5.554 -6.413 -1.329 1.00 0.00 N ATOM 680 CA PHE B 25 -6.856 -5.841 -1.061 1.00 0.00 C ATOM 681 C PHE B 25 -6.722 -4.379 -0.660 1.00 0.00 C ATOM 682 O PHE B 25 -6.280 -4.065 0.445 1.00 0.00 O ATOM 683 CB PHE B 25 -7.564 -6.627 0.046 1.00 0.00 C ATOM 684 CG PHE B 25 -8.598 -7.589 -0.470 1.00 0.00 C ATOM 685 CD1 PHE B 25 -9.694 -7.132 -1.184 1.00 0.00 C ATOM 686 CD2 PHE B 25 -8.471 -8.950 -0.241 1.00 0.00 C ATOM 687 CE1 PHE B 25 -10.646 -8.015 -1.659 1.00 0.00 C ATOM 688 CE2 PHE B 25 -9.419 -9.837 -0.715 1.00 0.00 C ATOM 689 CZ PHE B 25 -10.508 -9.370 -1.424 1.00 0.00 C ATOM 0 H PHE B 25 -4.775 -5.891 -0.929 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.453 -5.900 -1.971 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.821 -7.179 0.621 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.041 -5.926 0.731 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.806 -6.074 -1.372 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.622 -9.321 0.314 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.497 -7.646 -2.213 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.308 -10.895 -0.531 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.250 -10.062 -1.794 1.00 0.00 H new ATOM 699 N TYR B 26 -7.107 -3.491 -1.560 1.00 0.00 N ATOM 700 CA TYR B 26 -7.031 -2.057 -1.292 1.00 0.00 C ATOM 701 C TYR B 26 -8.190 -1.641 -0.381 1.00 0.00 C ATOM 702 O TYR B 26 -8.597 -2.411 0.489 1.00 0.00 O ATOM 703 CB TYR B 26 -7.080 -1.257 -2.601 1.00 0.00 C ATOM 704 CG TYR B 26 -6.112 -1.730 -3.660 1.00 0.00 C ATOM 705 CD1 TYR B 26 -4.740 -1.650 -3.463 1.00 0.00 C ATOM 706 CD2 TYR B 26 -6.573 -2.251 -4.864 1.00 0.00 C ATOM 707 CE1 TYR B 26 -3.856 -2.076 -4.432 1.00 0.00 C ATOM 708 CE2 TYR B 26 -5.695 -2.678 -5.835 1.00 0.00 C ATOM 709 CZ TYR B 26 -4.340 -2.587 -5.615 1.00 0.00 C ATOM 710 OH TYR B 26 -3.465 -3.019 -6.579 1.00 0.00 O ATOM 0 H TYR B 26 -7.475 -3.732 -2.481 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.085 -1.844 -0.795 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -8.092 -1.305 -3.004 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.874 -0.210 -2.380 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.359 -1.248 -2.536 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.636 -2.322 -5.040 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -2.791 -2.009 -4.264 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.068 -3.082 -6.764 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.199 -3.943 -6.389 1.00 0.00 H new ATOM 720 N THR B 27 -8.717 -0.433 -0.563 1.00 0.00 N ATOM 721 CA THR B 27 -9.814 0.037 0.272 1.00 0.00 C ATOM 722 C THR B 27 -11.149 -0.554 -0.198 1.00 0.00 C ATOM 723 O THR B 27 -11.451 -1.710 0.096 1.00 0.00 O ATOM 724 CB THR B 27 -9.861 1.568 0.273 1.00 0.00 C ATOM 725 OG1 THR B 27 -9.878 2.071 -1.052 1.00 0.00 O ATOM 726 CG2 THR B 27 -8.688 2.199 0.989 1.00 0.00 C ATOM 0 H THR B 27 -8.406 0.230 -1.273 1.00 0.00 H new ATOM 0 HA THR B 27 -9.642 -0.302 1.294 1.00 0.00 H new ATOM 0 HB THR B 27 -10.776 1.830 0.805 1.00 0.00 H new ATOM 0 HG1 THR B 27 -9.910 3.050 -1.030 1.00 0.00 H new ATOM 0 HG21 THR B 27 -8.781 3.284 0.954 1.00 0.00 H new ATOM 0 HG22 THR B 27 -8.676 1.869 2.028 1.00 0.00 H new ATOM 0 HG23 THR B 27 -7.760 1.899 0.502 1.00 0.00 H new ATOM 734 N LYS B 28 -11.944 0.234 -0.927 1.00 0.00 N ATOM 735 CA LYS B 28 -13.239 -0.232 -1.427 1.00 0.00 C ATOM 736 C LYS B 28 -14.005 -1.004 -0.349 1.00 0.00 C ATOM 737 O LYS B 28 -13.890 -2.226 -0.252 1.00 0.00 O ATOM 738 CB LYS B 28 -13.044 -1.119 -2.659 1.00 0.00 C ATOM 739 CG LYS B 28 -13.074 -0.354 -3.972 1.00 0.00 C ATOM 740 CD LYS B 28 -12.348 -1.110 -5.075 1.00 0.00 C ATOM 741 CE LYS B 28 -10.876 -1.300 -4.747 1.00 0.00 C ATOM 742 NZ LYS B 28 -10.566 -2.709 -4.377 1.00 0.00 N ATOM 0 H LYS B 28 -11.714 1.194 -1.183 1.00 0.00 H new ATOM 0 HA LYS B 28 -13.825 0.645 -1.703 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -12.090 -1.640 -2.574 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -13.823 -1.881 -2.674 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -14.108 -0.180 -4.269 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -12.612 0.624 -3.835 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -12.818 -2.083 -5.220 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -12.445 -0.566 -6.015 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -10.272 -1.009 -5.607 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -10.599 -0.640 -3.925 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -9.781 -2.724 -3.695 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -11.406 -3.148 -3.949 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -10.294 -3.240 -5.229 1.00 0.00 H new ATOM 756 N PRO B 29 -14.796 -0.299 0.478 1.00 0.00 N ATOM 757 CA PRO B 29 -15.574 -0.930 1.551 1.00 0.00 C ATOM 758 C PRO B 29 -16.706 -1.802 1.014 1.00 0.00 C ATOM 759 O PRO B 29 -17.883 -1.524 1.247 1.00 0.00 O ATOM 760 CB PRO B 29 -16.138 0.260 2.331 1.00 0.00 C ATOM 761 CG PRO B 29 -16.168 1.379 1.349 1.00 0.00 C ATOM 762 CD PRO B 29 -14.991 1.161 0.439 1.00 0.00 C ATOM 0 HA PRO B 29 -14.963 -1.600 2.155 1.00 0.00 H new ATOM 0 HB2 PRO B 29 -17.135 0.044 2.715 1.00 0.00 H new ATOM 0 HB3 PRO B 29 -15.511 0.503 3.189 1.00 0.00 H new ATOM 0 HG2 PRO B 29 -17.102 1.380 0.786 1.00 0.00 H new ATOM 0 HG3 PRO B 29 -16.099 2.343 1.853 1.00 0.00 H new ATOM 0 HD2 PRO B 29 -15.194 1.512 -0.573 1.00 0.00 H new ATOM 0 HD3 PRO B 29 -14.107 1.694 0.790 1.00 0.00 H new