USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=11 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: B 3 ASN :FLIP amide:sc= -2.11! C(o=-9.6!,f=-8.6!) USER MOD Set 1.2: B 5 HIS : no HD1:sc= -6.51! C(o=-8.6!,f=-11!) USER MOD Single : A 5 GLN : amide:sc= -0.388 X(o=-0.39,f=-0.31) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0849 USER MOD Single : A 12 SER OG : rot 180:sc= -0.117 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.327 K(o=-0.33,f=-3.1!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ -144:sc= 0.00792 (180deg=0) USER MOD Single : B 4 GLN : amide:sc= -1.51 K(o=-1.5,f=-4.5!) USER MOD Single : B 9 SER OG : rot 180:sc= -0.0199 USER MOD Single : B 16 TYR OH : rot 99:sc= 0.0515 USER MOD Single : B 26 TYR OH : rot -60:sc= -2.91! USER MOD Single : B 27 THR OG1 : rot 180:sc= 0.0579 USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -5.954 4.992 0.422 1.00 0.00 N ATOM 30 CA VAL A 3 -4.642 5.337 -0.113 1.00 0.00 C ATOM 31 C VAL A 3 -4.495 6.846 -0.314 1.00 0.00 C ATOM 32 O VAL A 3 -4.004 7.300 -1.347 1.00 0.00 O ATOM 33 CB VAL A 3 -4.381 4.620 -1.452 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.398 5.053 -2.500 1.00 0.00 C ATOM 35 CG2 VAL A 3 -2.958 4.880 -1.927 1.00 0.00 C ATOM 0 HA VAL A 3 -3.907 5.007 0.621 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.495 3.547 -1.299 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.197 4.536 -3.438 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.402 4.804 -2.157 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.324 6.129 -2.656 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.791 4.366 -2.874 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.810 5.951 -2.064 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.253 4.509 -1.183 1.00 0.00 H new ATOM 45 N GLU A 4 -4.916 7.622 0.675 1.00 0.00 N ATOM 46 CA GLU A 4 -4.818 9.075 0.589 1.00 0.00 C ATOM 47 C GLU A 4 -3.374 9.547 0.765 1.00 0.00 C ATOM 48 O GLU A 4 -3.083 10.736 0.624 1.00 0.00 O ATOM 49 CB GLU A 4 -5.714 9.730 1.642 1.00 0.00 C ATOM 50 CG GLU A 4 -7.029 10.247 1.084 1.00 0.00 C ATOM 51 CD GLU A 4 -7.504 11.505 1.782 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.204 11.387 2.809 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.174 12.612 1.303 1.00 0.00 O ATOM 0 H GLU A 4 -5.326 7.274 1.542 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.154 9.374 -0.404 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.923 9.007 2.430 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.174 10.557 2.103 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.913 10.449 0.019 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.790 9.473 1.181 1.00 0.00 H new ATOM 60 N GLN A 5 -2.475 8.618 1.083 1.00 0.00 N ATOM 61 CA GLN A 5 -1.070 8.951 1.288 1.00 0.00 C ATOM 62 C GLN A 5 -0.266 8.850 -0.009 1.00 0.00 C ATOM 63 O GLN A 5 0.509 9.746 -0.335 1.00 0.00 O ATOM 64 CB GLN A 5 -0.463 8.030 2.347 1.00 0.00 C ATOM 65 CG GLN A 5 0.540 8.724 3.254 1.00 0.00 C ATOM 66 CD GLN A 5 -0.068 9.889 4.011 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.449 11.005 3.975 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.173 9.633 4.703 1.00 0.00 N ATOM 0 H GLN A 5 -2.696 7.630 1.204 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.023 9.985 1.629 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.265 7.614 2.957 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.027 7.193 1.850 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.941 8.002 3.966 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.378 9.082 2.656 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.567 8.692 4.705 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.627 10.377 5.233 1.00 0.00 H new ATOM 77 N CYS A 6 -0.441 7.749 -0.736 1.00 0.00 N ATOM 78 CA CYS A 6 0.287 7.530 -1.989 1.00 0.00 C ATOM 79 C CYS A 6 -0.474 8.084 -3.180 1.00 0.00 C ATOM 80 O CYS A 6 0.085 8.805 -4.006 1.00 0.00 O ATOM 81 CB CYS A 6 0.560 6.035 -2.203 1.00 0.00 C ATOM 82 SG CYS A 6 0.651 5.052 -0.673 1.00 0.00 S ATOM 0 H CYS A 6 -1.079 6.994 -0.482 1.00 0.00 H new ATOM 0 HA CYS A 6 1.235 8.062 -1.909 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.225 5.623 -2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.499 5.925 -2.746 1.00 0.00 H new ATOM 87 N CYS A 7 -1.744 7.731 -3.275 1.00 0.00 N ATOM 88 CA CYS A 7 -2.577 8.179 -4.377 1.00 0.00 C ATOM 89 C CYS A 7 -2.522 9.700 -4.533 1.00 0.00 C ATOM 90 O CYS A 7 -2.785 10.234 -5.610 1.00 0.00 O ATOM 91 CB CYS A 7 -4.010 7.711 -4.154 1.00 0.00 C ATOM 92 SG CYS A 7 -4.882 7.110 -5.641 1.00 0.00 S ATOM 0 H CYS A 7 -2.222 7.134 -2.600 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.196 7.744 -5.301 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.002 6.913 -3.412 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.581 8.536 -3.728 1.00 0.00 H new ATOM 97 N THR A 8 -2.173 10.395 -3.453 1.00 0.00 N ATOM 98 CA THR A 8 -2.080 11.851 -3.480 1.00 0.00 C ATOM 99 C THR A 8 -0.637 12.317 -3.296 1.00 0.00 C ATOM 100 O THR A 8 -0.017 12.832 -4.226 1.00 0.00 O ATOM 101 CB THR A 8 -2.966 12.461 -2.393 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.318 12.079 -2.575 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.917 13.974 -2.360 1.00 0.00 C ATOM 0 H THR A 8 -1.951 9.974 -2.551 1.00 0.00 H new ATOM 0 HA THR A 8 -2.427 12.189 -4.457 1.00 0.00 H new ATOM 0 HB THR A 8 -2.571 12.080 -1.451 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.868 12.478 -1.869 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.568 14.342 -1.567 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.894 14.301 -2.172 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.254 14.370 -3.318 1.00 0.00 H new ATOM 111 N SER A 9 -0.110 12.142 -2.087 1.00 0.00 N ATOM 112 CA SER A 9 1.256 12.554 -1.777 1.00 0.00 C ATOM 113 C SER A 9 2.199 11.352 -1.733 1.00 0.00 C ATOM 114 O SER A 9 1.892 10.291 -2.277 1.00 0.00 O ATOM 115 CB SER A 9 1.288 13.300 -0.441 1.00 0.00 C ATOM 116 OG SER A 9 2.356 14.231 -0.401 1.00 0.00 O ATOM 0 H SER A 9 -0.609 11.717 -1.305 1.00 0.00 H new ATOM 0 HA SER A 9 1.598 13.221 -2.568 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.342 13.820 -0.289 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.394 12.586 0.375 1.00 0.00 H new ATOM 0 HG SER A 9 2.353 14.695 0.462 1.00 0.00 H new ATOM 122 N ILE A 10 3.349 11.524 -1.085 1.00 0.00 N ATOM 123 CA ILE A 10 4.334 10.454 -0.972 1.00 0.00 C ATOM 124 C ILE A 10 4.134 9.663 0.318 1.00 0.00 C ATOM 125 O ILE A 10 4.128 10.226 1.412 1.00 0.00 O ATOM 126 CB ILE A 10 5.773 11.013 -1.023 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.996 11.747 -2.341 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.800 9.897 -0.860 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.928 10.837 -3.547 1.00 0.00 C ATOM 0 H ILE A 10 3.621 12.396 -0.630 1.00 0.00 H new ATOM 0 HA ILE A 10 4.189 9.787 -1.821 1.00 0.00 H new ATOM 0 HB ILE A 10 5.901 11.712 -0.196 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.247 12.532 -2.444 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.970 12.236 -2.317 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.805 10.318 -0.900 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.651 9.403 0.100 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.679 9.171 -1.664 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.095 11.420 -4.453 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.695 10.067 -3.465 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.945 10.367 -3.594 1.00 0.00 H new ATOM 141 N CYS A 11 3.965 8.351 0.176 1.00 0.00 N ATOM 142 CA CYS A 11 3.759 7.473 1.323 1.00 0.00 C ATOM 143 C CYS A 11 4.943 6.516 1.495 1.00 0.00 C ATOM 144 O CYS A 11 6.072 6.848 1.139 1.00 0.00 O ATOM 145 CB CYS A 11 2.453 6.691 1.141 1.00 0.00 C ATOM 146 SG CYS A 11 2.563 5.316 -0.056 1.00 0.00 S ATOM 0 H CYS A 11 3.967 7.872 -0.725 1.00 0.00 H new ATOM 0 HA CYS A 11 3.688 8.080 2.226 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.144 6.293 2.107 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.673 7.379 0.816 1.00 0.00 H new ATOM 151 N SER A 12 4.675 5.325 2.035 1.00 0.00 N ATOM 152 CA SER A 12 5.712 4.323 2.238 1.00 0.00 C ATOM 153 C SER A 12 5.357 3.035 1.497 1.00 0.00 C ATOM 154 O SER A 12 4.545 2.232 1.968 1.00 0.00 O ATOM 155 CB SER A 12 5.892 4.037 3.733 1.00 0.00 C ATOM 156 OG SER A 12 7.248 4.178 4.118 1.00 0.00 O ATOM 0 H SER A 12 3.745 5.035 2.339 1.00 0.00 H new ATOM 0 HA SER A 12 6.650 4.710 1.840 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.272 4.720 4.315 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.550 3.027 3.957 1.00 0.00 H new ATOM 0 HG SER A 12 7.337 3.992 5.076 1.00 0.00 H new ATOM 162 N LEU A 13 5.963 2.834 0.329 1.00 0.00 N ATOM 163 CA LEU A 13 5.691 1.639 -0.460 1.00 0.00 C ATOM 164 C LEU A 13 5.857 0.382 0.387 1.00 0.00 C ATOM 165 O LEU A 13 5.259 -0.653 0.099 1.00 0.00 O ATOM 166 CB LEU A 13 6.590 1.572 -1.693 1.00 0.00 C ATOM 167 CG LEU A 13 5.876 1.111 -2.967 1.00 0.00 C ATOM 168 CD1 LEU A 13 4.794 2.102 -3.361 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.866 0.929 -4.103 1.00 0.00 C ATOM 0 H LEU A 13 6.638 3.476 -0.087 1.00 0.00 H new ATOM 0 HA LEU A 13 4.657 1.696 -0.799 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.021 2.558 -1.868 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.418 0.893 -1.488 1.00 0.00 H new ATOM 0 HG LEU A 13 5.407 0.148 -2.764 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.298 1.757 -4.268 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.063 2.182 -2.556 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.243 3.079 -3.542 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.337 0.601 -4.998 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.367 1.876 -4.304 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.606 0.179 -3.824 1.00 0.00 H new ATOM 181 N TYR A 14 6.649 0.481 1.450 1.00 0.00 N ATOM 182 CA TYR A 14 6.848 -0.652 2.341 1.00 0.00 C ATOM 183 C TYR A 14 5.501 -1.075 2.918 1.00 0.00 C ATOM 184 O TYR A 14 5.256 -2.257 3.166 1.00 0.00 O ATOM 185 CB TYR A 14 7.846 -0.291 3.456 1.00 0.00 C ATOM 186 CG TYR A 14 7.231 -0.141 4.833 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.921 -1.256 5.601 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.959 1.116 5.361 1.00 0.00 C ATOM 189 CE1 TYR A 14 6.360 -1.124 6.857 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.399 1.255 6.616 1.00 0.00 C ATOM 191 CZ TYR A 14 6.101 0.133 7.360 1.00 0.00 C ATOM 192 OH TYR A 14 5.542 0.268 8.610 1.00 0.00 O ATOM 0 H TYR A 14 7.158 1.325 1.712 1.00 0.00 H new ATOM 0 HA TYR A 14 7.270 -1.488 1.784 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.616 -1.061 3.499 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.343 0.642 3.192 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.122 -2.243 5.210 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.189 1.997 4.781 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.126 -2.001 7.442 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.195 2.239 7.013 1.00 0.00 H new ATOM 0 HH TYR A 14 5.425 1.219 8.815 1.00 0.00 H new ATOM 202 N GLN A 15 4.622 -0.091 3.107 1.00 0.00 N ATOM 203 CA GLN A 15 3.288 -0.341 3.630 1.00 0.00 C ATOM 204 C GLN A 15 2.476 -1.153 2.631 1.00 0.00 C ATOM 205 O GLN A 15 1.704 -2.032 3.015 1.00 0.00 O ATOM 206 CB GLN A 15 2.577 0.978 3.934 1.00 0.00 C ATOM 207 CG GLN A 15 3.162 1.723 5.123 1.00 0.00 C ATOM 208 CD GLN A 15 2.598 3.123 5.269 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.989 4.040 4.547 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.674 3.293 6.207 1.00 0.00 N ATOM 0 H GLN A 15 4.815 0.890 2.903 1.00 0.00 H new ATOM 0 HA GLN A 15 3.380 -0.909 4.556 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.626 1.619 3.054 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.523 0.778 4.124 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.964 1.159 6.034 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.245 1.781 5.014 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.380 2.504 6.782 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.258 4.213 6.352 1.00 0.00 H new ATOM 219 N LEU A 16 2.663 -0.865 1.341 1.00 0.00 N ATOM 220 CA LEU A 16 1.947 -1.595 0.291 1.00 0.00 C ATOM 221 C LEU A 16 2.096 -3.099 0.509 1.00 0.00 C ATOM 222 O LEU A 16 1.117 -3.845 0.462 1.00 0.00 O ATOM 223 CB LEU A 16 2.472 -1.216 -1.100 1.00 0.00 C ATOM 224 CG LEU A 16 1.799 -0.006 -1.758 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.306 -0.235 -1.921 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.058 1.259 -0.954 1.00 0.00 C ATOM 0 H LEU A 16 3.296 -0.141 1.001 1.00 0.00 H new ATOM 0 HA LEU A 16 0.893 -1.323 0.345 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.541 -1.016 -1.023 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.355 -2.076 -1.759 1.00 0.00 H new ATOM 0 HG LEU A 16 2.234 0.120 -2.749 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.147 0.638 -2.390 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.139 -1.111 -2.547 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.146 -0.397 -0.943 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.571 2.105 -1.440 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.658 1.139 0.053 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.131 1.441 -0.898 1.00 0.00 H new ATOM 238 N GLU A 17 3.330 -3.531 0.767 1.00 0.00 N ATOM 239 CA GLU A 17 3.618 -4.939 1.016 1.00 0.00 C ATOM 240 C GLU A 17 2.834 -5.459 2.223 1.00 0.00 C ATOM 241 O GLU A 17 2.721 -6.666 2.429 1.00 0.00 O ATOM 242 CB GLU A 17 5.117 -5.143 1.246 1.00 0.00 C ATOM 243 CG GLU A 17 5.507 -6.595 1.464 1.00 0.00 C ATOM 244 CD GLU A 17 6.104 -6.843 2.836 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.718 -5.909 3.393 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.958 -7.971 3.352 1.00 0.00 O ATOM 0 H GLU A 17 4.147 -2.922 0.809 1.00 0.00 H new ATOM 0 HA GLU A 17 3.309 -5.503 0.136 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.664 -4.754 0.387 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.426 -4.559 2.113 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.627 -7.226 1.336 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.226 -6.892 0.701 1.00 0.00 H new ATOM 253 N ASN A 18 2.289 -4.545 3.020 1.00 0.00 N ATOM 254 CA ASN A 18 1.511 -4.924 4.192 1.00 0.00 C ATOM 255 C ASN A 18 0.082 -5.289 3.792 1.00 0.00 C ATOM 256 O ASN A 18 -0.630 -5.962 4.537 1.00 0.00 O ATOM 257 CB ASN A 18 1.495 -3.783 5.211 1.00 0.00 C ATOM 258 CG ASN A 18 1.022 -4.235 6.580 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.580 -5.164 7.164 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.010 -3.579 7.096 1.00 0.00 N ATOM 0 H ASN A 18 2.372 -3.539 2.875 1.00 0.00 H new ATOM 0 HA ASN A 18 1.979 -5.797 4.647 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.497 -3.362 5.297 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.845 -2.986 4.850 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.372 -3.839 8.013 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.441 -2.815 6.575 1.00 0.00 H new ATOM 267 N TYR A 19 -0.326 -4.842 2.605 1.00 0.00 N ATOM 268 CA TYR A 19 -1.665 -5.119 2.095 1.00 0.00 C ATOM 269 C TYR A 19 -1.772 -6.547 1.569 1.00 0.00 C ATOM 270 O TYR A 19 -2.871 -7.080 1.427 1.00 0.00 O ATOM 271 CB TYR A 19 -2.023 -4.127 0.988 1.00 0.00 C ATOM 272 CG TYR A 19 -2.430 -2.765 1.504 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.302 -2.639 2.578 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.939 -1.605 0.919 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.676 -1.396 3.052 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.306 -0.357 1.388 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.175 -0.259 2.454 1.00 0.00 C ATOM 278 OH TYR A 19 -3.543 0.981 2.924 1.00 0.00 O ATOM 0 H TYR A 19 0.255 -4.285 1.978 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.368 -5.007 2.920 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.167 -4.013 0.323 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.837 -4.539 0.392 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.694 -3.527 3.050 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.259 -1.679 0.083 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.357 -1.316 3.886 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.914 0.535 0.922 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.101 1.676 2.394 1.00 0.00 H new ATOM 288 N CYS A 20 -0.630 -7.165 1.277 1.00 0.00 N ATOM 289 CA CYS A 20 -0.610 -8.535 0.759 1.00 0.00 C ATOM 290 C CYS A 20 -1.392 -9.480 1.665 1.00 0.00 C ATOM 291 O CYS A 20 -1.901 -9.079 2.712 1.00 0.00 O ATOM 292 CB CYS A 20 0.826 -9.048 0.618 1.00 0.00 C ATOM 293 SG CYS A 20 2.021 -7.821 -0.001 1.00 0.00 S ATOM 0 H CYS A 20 0.292 -6.743 1.389 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.082 -8.513 -0.223 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.166 -9.406 1.590 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.826 -9.905 -0.055 1.00 0.00 H new ATOM 298 N ASN A 21 -1.473 -10.742 1.255 1.00 0.00 N ATOM 299 CA ASN A 21 -2.181 -11.761 2.024 1.00 0.00 C ATOM 300 C ASN A 21 -3.675 -11.465 2.085 1.00 0.00 C ATOM 301 O ASN A 21 -4.137 -10.445 1.575 1.00 0.00 O ATOM 302 CB ASN A 21 -1.607 -11.855 3.440 1.00 0.00 C ATOM 303 CG ASN A 21 -1.300 -13.283 3.847 1.00 0.00 C ATOM 304 OD1 ASN A 21 -0.369 -13.901 3.331 1.00 0.00 O ATOM 305 ND2 ASN A 21 -2.084 -13.815 4.776 1.00 0.00 N ATOM 0 H ASN A 21 -1.055 -11.085 0.390 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.043 -12.717 1.520 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.696 -11.259 3.500 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.317 -11.424 4.146 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.926 -14.773 5.089 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.845 -13.266 5.177 1.00 0.00 H new ATOM 313 N PHE B 1 10.500 -0.281 -6.467 1.00 0.00 N ATOM 314 CA PHE B 1 9.910 0.914 -7.057 1.00 0.00 C ATOM 315 C PHE B 1 10.746 2.177 -6.851 1.00 0.00 C ATOM 316 O PHE B 1 11.827 2.147 -6.263 1.00 0.00 O ATOM 317 CB PHE B 1 8.551 1.111 -6.399 1.00 0.00 C ATOM 318 CG PHE B 1 7.514 1.772 -7.249 1.00 0.00 C ATOM 319 CD1 PHE B 1 6.993 1.136 -8.361 1.00 0.00 C ATOM 320 CD2 PHE B 1 7.050 3.032 -6.918 1.00 0.00 C ATOM 321 CE1 PHE B 1 6.021 1.746 -9.127 1.00 0.00 C ATOM 322 CE2 PHE B 1 6.086 3.649 -7.681 1.00 0.00 C ATOM 323 CZ PHE B 1 5.568 3.006 -8.785 1.00 0.00 C ATOM 0 H1 PHE B 1 10.306 -1.101 -7.077 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.528 -0.152 -6.376 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.087 -0.444 -5.526 1.00 0.00 H new ATOM 0 HA PHE B 1 9.844 0.763 -8.135 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.173 0.137 -6.087 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.687 1.705 -5.495 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.350 0.153 -8.632 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.449 3.537 -6.051 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.616 1.240 -9.991 1.00 0.00 H new ATOM 0 HE2 PHE B 1 5.736 4.635 -7.416 1.00 0.00 H new ATOM 0 HZ PHE B 1 4.808 3.487 -9.383 1.00 0.00 H new ATOM 333 N VAL B 2 10.194 3.291 -7.336 1.00 0.00 N ATOM 334 CA VAL B 2 10.816 4.604 -7.221 1.00 0.00 C ATOM 335 C VAL B 2 9.992 5.487 -6.287 1.00 0.00 C ATOM 336 O VAL B 2 8.796 5.255 -6.110 1.00 0.00 O ATOM 337 CB VAL B 2 10.911 5.295 -8.598 1.00 0.00 C ATOM 338 CG1 VAL B 2 9.594 5.162 -9.347 1.00 0.00 C ATOM 339 CG2 VAL B 2 11.287 6.761 -8.445 1.00 0.00 C ATOM 0 H VAL B 2 9.297 3.304 -7.822 1.00 0.00 H new ATOM 0 HA VAL B 2 11.821 4.465 -6.822 1.00 0.00 H new ATOM 0 HB VAL B 2 11.694 4.802 -9.174 1.00 0.00 H new ATOM 0 HG11 VAL B 2 9.675 5.654 -10.316 1.00 0.00 H new ATOM 0 HG12 VAL B 2 9.364 4.107 -9.494 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.798 5.630 -8.768 1.00 0.00 H new ATOM 0 HG21 VAL B 2 11.348 7.226 -9.429 1.00 0.00 H new ATOM 0 HG22 VAL B 2 10.530 7.271 -7.849 1.00 0.00 H new ATOM 0 HG23 VAL B 2 12.253 6.839 -7.947 1.00 0.00 H new ATOM 349 N ASN B 3 10.631 6.501 -5.701 1.00 0.00 N ATOM 350 CA ASN B 3 9.956 7.427 -4.788 1.00 0.00 C ATOM 351 C ASN B 3 8.811 6.735 -4.036 1.00 0.00 C ATOM 352 O ASN B 3 9.024 5.693 -3.415 1.00 0.00 O ATOM 353 CB ASN B 3 9.447 8.649 -5.555 1.00 0.00 C ATOM 354 CG ASN B 3 10.502 9.242 -6.467 1.00 0.00 C ATOM 355 OD1 ASN B 3 10.098 9.617 -7.676 1.00 0.00 O flip ATOM 356 ND2 ASN B 3 11.668 9.359 -6.092 1.00 0.00 N flip ATOM 0 H ASN B 3 11.621 6.703 -5.843 1.00 0.00 H new ATOM 0 HA ASN B 3 10.680 7.760 -4.045 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.577 8.366 -6.147 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.116 9.408 -4.846 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.935 9.058 -5.155 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.368 9.757 -6.718 1.00 0.00 H new ATOM 363 N GLN B 4 7.601 7.299 -4.088 1.00 0.00 N ATOM 364 CA GLN B 4 6.471 6.689 -3.397 1.00 0.00 C ATOM 365 C GLN B 4 5.112 7.171 -3.916 1.00 0.00 C ATOM 366 O GLN B 4 4.089 6.956 -3.262 1.00 0.00 O ATOM 367 CB GLN B 4 6.585 6.942 -1.900 1.00 0.00 C ATOM 368 CG GLN B 4 7.057 5.727 -1.118 1.00 0.00 C ATOM 369 CD GLN B 4 8.271 6.020 -0.257 1.00 0.00 C ATOM 370 OE1 GLN B 4 8.644 7.176 -0.059 1.00 0.00 O ATOM 371 NE2 GLN B 4 8.895 4.968 0.262 1.00 0.00 N ATOM 0 H GLN B 4 7.385 8.159 -4.591 1.00 0.00 H new ATOM 0 HA GLN B 4 6.515 5.619 -3.600 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.278 7.766 -1.730 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.614 7.257 -1.517 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.245 5.370 -0.484 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.296 4.923 -1.814 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.552 4.026 0.072 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.717 5.102 0.850 1.00 0.00 H new ATOM 380 N HIS B 5 5.091 7.797 -5.089 1.00 0.00 N ATOM 381 CA HIS B 5 3.832 8.265 -5.673 1.00 0.00 C ATOM 382 C HIS B 5 3.034 7.067 -6.176 1.00 0.00 C ATOM 383 O HIS B 5 3.361 6.505 -7.220 1.00 0.00 O ATOM 384 CB HIS B 5 4.079 9.222 -6.847 1.00 0.00 C ATOM 385 CG HIS B 5 5.221 10.172 -6.658 1.00 0.00 C ATOM 386 ND1 HIS B 5 6.544 9.801 -6.796 1.00 0.00 N ATOM 387 CD2 HIS B 5 5.233 11.498 -6.378 1.00 0.00 C ATOM 388 CE1 HIS B 5 7.317 10.855 -6.608 1.00 0.00 C ATOM 389 NE2 HIS B 5 6.546 11.897 -6.354 1.00 0.00 N ATOM 0 H HIS B 5 5.920 7.992 -5.651 1.00 0.00 H new ATOM 0 HA HIS B 5 3.280 8.800 -4.900 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.261 8.632 -7.745 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.171 9.799 -7.023 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.370 12.124 -6.206 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.396 10.864 -6.654 1.00 0.00 H new ATOM 0 HE2 HIS B 5 6.874 12.845 -6.170 1.00 0.00 H new ATOM 398 N LEU B 6 2.000 6.658 -5.439 1.00 0.00 N ATOM 399 CA LEU B 6 1.210 5.504 -5.851 1.00 0.00 C ATOM 400 C LEU B 6 -0.279 5.791 -5.810 1.00 0.00 C ATOM 401 O LEU B 6 -0.863 5.982 -4.751 1.00 0.00 O ATOM 402 CB LEU B 6 1.545 4.300 -4.977 1.00 0.00 C ATOM 403 CG LEU B 6 2.652 3.413 -5.537 1.00 0.00 C ATOM 404 CD1 LEU B 6 2.221 2.789 -6.848 1.00 0.00 C ATOM 405 CD2 LEU B 6 3.912 4.226 -5.745 1.00 0.00 C ATOM 0 H LEU B 6 1.697 7.100 -4.571 1.00 0.00 H new ATOM 0 HA LEU B 6 1.468 5.280 -6.886 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.842 4.653 -3.989 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.645 3.699 -4.844 1.00 0.00 H new ATOM 0 HG LEU B 6 2.853 2.617 -4.820 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.024 2.160 -7.233 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.330 2.183 -6.687 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.999 3.575 -7.570 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.697 3.584 -6.145 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.711 5.035 -6.447 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.236 4.645 -4.792 1.00 0.00 H new ATOM 417 N CYS B 7 -0.881 5.816 -6.982 1.00 0.00 N ATOM 418 CA CYS B 7 -2.300 6.088 -7.106 1.00 0.00 C ATOM 419 C CYS B 7 -2.957 5.163 -8.133 1.00 0.00 C ATOM 420 O CYS B 7 -2.458 5.000 -9.247 1.00 0.00 O ATOM 421 CB CYS B 7 -2.493 7.557 -7.496 1.00 0.00 C ATOM 422 SG CYS B 7 -4.156 8.235 -7.168 1.00 0.00 S ATOM 0 H CYS B 7 -0.406 5.650 -7.869 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.783 5.898 -6.148 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.760 8.159 -6.958 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.277 7.666 -8.559 1.00 0.00 H new ATOM 438 N SER B 9 -4.136 2.457 -10.643 1.00 0.00 N ATOM 439 CA SER B 9 -3.337 1.520 -11.444 1.00 0.00 C ATOM 440 C SER B 9 -1.891 1.448 -10.961 1.00 0.00 C ATOM 441 O SER B 9 -1.303 0.369 -10.889 1.00 0.00 O ATOM 442 CB SER B 9 -3.369 1.928 -12.918 1.00 0.00 C ATOM 443 OG SER B 9 -2.623 3.112 -13.137 1.00 0.00 O ATOM 0 HA SER B 9 -3.779 0.530 -11.326 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.965 1.122 -13.530 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.401 2.081 -13.233 1.00 0.00 H new ATOM 0 HG SER B 9 -2.659 3.350 -14.087 1.00 0.00 H new ATOM 449 N ASP B 10 -1.329 2.601 -10.616 1.00 0.00 N ATOM 450 CA ASP B 10 0.039 2.660 -10.123 1.00 0.00 C ATOM 451 C ASP B 10 0.104 2.049 -8.735 1.00 0.00 C ATOM 452 O ASP B 10 0.843 1.094 -8.500 1.00 0.00 O ATOM 453 CB ASP B 10 0.548 4.103 -10.083 1.00 0.00 C ATOM 454 CG ASP B 10 0.217 4.869 -11.349 1.00 0.00 C ATOM 455 OD1 ASP B 10 -0.983 5.098 -11.609 1.00 0.00 O ATOM 456 OD2 ASP B 10 1.159 5.242 -12.080 1.00 0.00 O ATOM 0 H ASP B 10 -1.799 3.505 -10.669 1.00 0.00 H new ATOM 0 HA ASP B 10 0.677 2.095 -10.803 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.110 4.616 -9.227 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.628 4.100 -9.935 1.00 0.00 H new ATOM 461 N LEU B 11 -0.699 2.592 -7.818 1.00 0.00 N ATOM 462 CA LEU B 11 -0.759 2.086 -6.456 1.00 0.00 C ATOM 463 C LEU B 11 -0.893 0.577 -6.486 1.00 0.00 C ATOM 464 O LEU B 11 -0.285 -0.139 -5.693 1.00 0.00 O ATOM 465 CB LEU B 11 -1.938 2.712 -5.725 1.00 0.00 C ATOM 466 CG LEU B 11 -2.260 2.094 -4.373 1.00 0.00 C ATOM 467 CD1 LEU B 11 -1.109 2.296 -3.404 1.00 0.00 C ATOM 468 CD2 LEU B 11 -3.535 2.697 -3.829 1.00 0.00 C ATOM 0 H LEU B 11 -1.316 3.384 -8.000 1.00 0.00 H new ATOM 0 HA LEU B 11 0.156 2.349 -5.926 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.735 3.774 -5.583 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.820 2.638 -6.360 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.405 1.021 -4.498 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.359 1.847 -2.443 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.211 1.824 -3.802 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.929 3.363 -3.270 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -3.763 2.252 -2.860 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.408 3.773 -3.713 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -4.354 2.501 -4.521 1.00 0.00 H new ATOM 480 N VAL B 12 -1.674 0.110 -7.446 1.00 0.00 N ATOM 481 CA VAL B 12 -1.880 -1.305 -7.643 1.00 0.00 C ATOM 482 C VAL B 12 -0.578 -1.932 -8.107 1.00 0.00 C ATOM 483 O VAL B 12 -0.132 -2.937 -7.562 1.00 0.00 O ATOM 484 CB VAL B 12 -2.993 -1.542 -8.691 1.00 0.00 C ATOM 485 CG1 VAL B 12 -2.731 -2.780 -9.533 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.343 -1.633 -8.010 1.00 0.00 C ATOM 0 H VAL B 12 -2.179 0.703 -8.105 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.192 -1.764 -6.705 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.994 -0.689 -9.369 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.538 -2.907 -10.255 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.785 -2.666 -10.063 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.682 -3.656 -8.886 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.118 -1.800 -8.759 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.338 -2.462 -7.302 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.546 -0.703 -7.479 1.00 0.00 H new ATOM 496 N GLU B 13 0.037 -1.307 -9.106 1.00 0.00 N ATOM 497 CA GLU B 13 1.309 -1.780 -9.637 1.00 0.00 C ATOM 498 C GLU B 13 2.297 -2.003 -8.499 1.00 0.00 C ATOM 499 O GLU B 13 2.954 -3.040 -8.427 1.00 0.00 O ATOM 500 CB GLU B 13 1.878 -0.776 -10.643 1.00 0.00 C ATOM 501 CG GLU B 13 1.518 -1.088 -12.086 1.00 0.00 C ATOM 502 CD GLU B 13 2.732 -1.406 -12.936 1.00 0.00 C ATOM 503 OE1 GLU B 13 3.670 -0.581 -12.962 1.00 0.00 O ATOM 504 OE2 GLU B 13 2.746 -2.478 -13.574 1.00 0.00 O ATOM 0 H GLU B 13 -0.326 -0.471 -9.564 1.00 0.00 H new ATOM 0 HA GLU B 13 1.142 -2.726 -10.152 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.514 0.221 -10.394 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.963 -0.752 -10.545 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.831 -1.934 -12.110 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.991 -0.237 -12.517 1.00 0.00 H new ATOM 511 N ALA B 14 2.370 -1.031 -7.591 1.00 0.00 N ATOM 512 CA ALA B 14 3.249 -1.139 -6.438 1.00 0.00 C ATOM 513 C ALA B 14 2.724 -2.219 -5.508 1.00 0.00 C ATOM 514 O ALA B 14 3.425 -3.182 -5.200 1.00 0.00 O ATOM 515 CB ALA B 14 3.354 0.197 -5.718 1.00 0.00 C ATOM 0 H ALA B 14 1.832 -0.165 -7.635 1.00 0.00 H new ATOM 0 HA ALA B 14 4.250 -1.413 -6.770 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.016 0.096 -4.858 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.756 0.947 -6.399 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.365 0.507 -5.380 1.00 0.00 H new ATOM 521 N LEU B 15 1.466 -2.071 -5.088 1.00 0.00 N ATOM 522 CA LEU B 15 0.831 -3.057 -4.223 1.00 0.00 C ATOM 523 C LEU B 15 1.038 -4.458 -4.797 1.00 0.00 C ATOM 524 O LEU B 15 1.109 -5.441 -4.062 1.00 0.00 O ATOM 525 CB LEU B 15 -0.672 -2.756 -4.088 1.00 0.00 C ATOM 526 CG LEU B 15 -1.289 -3.095 -2.726 1.00 0.00 C ATOM 527 CD1 LEU B 15 -2.813 -3.067 -2.789 1.00 0.00 C ATOM 528 CD2 LEU B 15 -0.805 -4.451 -2.262 1.00 0.00 C ATOM 0 H LEU B 15 0.872 -1.279 -5.334 1.00 0.00 H new ATOM 0 HA LEU B 15 1.286 -3.007 -3.234 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.833 -1.697 -4.287 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.207 -3.310 -4.859 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.971 -2.339 -2.009 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.222 -3.311 -1.809 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.147 -2.072 -3.084 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.160 -3.798 -3.520 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.248 -4.684 -1.294 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.099 -5.210 -2.987 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.281 -4.438 -2.170 1.00 0.00 H new ATOM 540 N TYR B 16 1.144 -4.529 -6.123 1.00 0.00 N ATOM 541 CA TYR B 16 1.356 -5.792 -6.822 1.00 0.00 C ATOM 542 C TYR B 16 2.839 -6.153 -6.840 1.00 0.00 C ATOM 543 O TYR B 16 3.213 -7.306 -6.624 1.00 0.00 O ATOM 544 CB TYR B 16 0.834 -5.690 -8.261 1.00 0.00 C ATOM 545 CG TYR B 16 -0.353 -6.577 -8.560 1.00 0.00 C ATOM 546 CD1 TYR B 16 -0.452 -7.852 -8.017 1.00 0.00 C ATOM 547 CD2 TYR B 16 -1.373 -6.142 -9.400 1.00 0.00 C ATOM 548 CE1 TYR B 16 -1.528 -8.669 -8.303 1.00 0.00 C ATOM 549 CE2 TYR B 16 -2.454 -6.952 -9.688 1.00 0.00 C ATOM 550 CZ TYR B 16 -2.527 -8.213 -9.139 1.00 0.00 C ATOM 551 OH TYR B 16 -3.602 -9.024 -9.425 1.00 0.00 O ATOM 0 H TYR B 16 1.086 -3.717 -6.738 1.00 0.00 H new ATOM 0 HA TYR B 16 0.810 -6.573 -6.293 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.558 -4.655 -8.462 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.643 -5.943 -8.947 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.326 -8.211 -7.360 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.319 -5.155 -9.834 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.587 -9.659 -7.875 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.238 -6.598 -10.341 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.360 -8.775 -8.856 1.00 0.00 H new ATOM 561 N LEU B 17 3.679 -5.157 -7.109 1.00 0.00 N ATOM 562 CA LEU B 17 5.123 -5.361 -7.171 1.00 0.00 C ATOM 563 C LEU B 17 5.692 -5.745 -5.811 1.00 0.00 C ATOM 564 O LEU B 17 6.253 -6.829 -5.649 1.00 0.00 O ATOM 565 CB LEU B 17 5.818 -4.099 -7.686 1.00 0.00 C ATOM 566 CG LEU B 17 7.001 -4.350 -8.623 1.00 0.00 C ATOM 567 CD1 LEU B 17 6.561 -5.165 -9.828 1.00 0.00 C ATOM 568 CD2 LEU B 17 7.620 -3.032 -9.064 1.00 0.00 C ATOM 0 H LEU B 17 3.383 -4.197 -7.288 1.00 0.00 H new ATOM 0 HA LEU B 17 5.309 -6.183 -7.862 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.084 -3.485 -8.208 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.167 -3.520 -6.831 1.00 0.00 H new ATOM 0 HG LEU B 17 7.757 -4.919 -8.081 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.415 -5.334 -10.484 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.164 -6.124 -9.494 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.788 -4.622 -10.372 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.460 -3.229 -9.730 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.873 -2.437 -9.589 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.971 -2.484 -8.189 1.00 0.00 H new ATOM 580 N VAL B 18 5.554 -4.852 -4.832 1.00 0.00 N ATOM 581 CA VAL B 18 6.069 -5.115 -3.492 1.00 0.00 C ATOM 582 C VAL B 18 5.539 -6.440 -2.958 1.00 0.00 C ATOM 583 O VAL B 18 6.269 -7.200 -2.320 1.00 0.00 O ATOM 584 CB VAL B 18 5.726 -3.973 -2.509 1.00 0.00 C ATOM 585 CG1 VAL B 18 6.160 -2.635 -3.084 1.00 0.00 C ATOM 586 CG2 VAL B 18 4.241 -3.952 -2.171 1.00 0.00 C ATOM 0 H VAL B 18 5.094 -3.948 -4.941 1.00 0.00 H new ATOM 0 HA VAL B 18 7.154 -5.173 -3.572 1.00 0.00 H new ATOM 0 HB VAL B 18 6.272 -4.154 -1.583 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.912 -1.839 -2.381 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.236 -2.645 -3.256 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.643 -2.460 -4.027 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.037 -3.136 -1.478 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.662 -3.806 -3.083 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.959 -4.899 -1.710 1.00 0.00 H new ATOM 596 N CYS B 19 4.269 -6.719 -3.232 1.00 0.00 N ATOM 597 CA CYS B 19 3.654 -7.965 -2.786 1.00 0.00 C ATOM 598 C CYS B 19 4.272 -9.163 -3.503 1.00 0.00 C ATOM 599 O CYS B 19 5.134 -9.850 -2.955 1.00 0.00 O ATOM 600 CB CYS B 19 2.143 -7.942 -3.028 1.00 0.00 C ATOM 601 SG CYS B 19 1.183 -7.126 -1.711 1.00 0.00 S ATOM 0 H CYS B 19 3.648 -6.104 -3.758 1.00 0.00 H new ATOM 0 HA CYS B 19 3.839 -8.062 -1.716 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.946 -7.434 -3.972 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.789 -8.967 -3.137 1.00 0.00 H new ATOM 606 N GLY B 20 3.825 -9.409 -4.731 1.00 0.00 N ATOM 607 CA GLY B 20 4.343 -10.525 -5.502 1.00 0.00 C ATOM 608 C GLY B 20 3.240 -11.418 -6.038 1.00 0.00 C ATOM 609 O GLY B 20 2.071 -11.034 -6.047 1.00 0.00 O ATOM 0 H GLY B 20 3.113 -8.855 -5.206 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.935 -10.145 -6.334 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.013 -11.115 -4.877 1.00 0.00 H new ATOM 613 N GLU B 21 3.613 -12.612 -6.487 1.00 0.00 N ATOM 614 CA GLU B 21 2.647 -13.562 -7.029 1.00 0.00 C ATOM 615 C GLU B 21 1.854 -14.246 -5.915 1.00 0.00 C ATOM 616 O GLU B 21 0.837 -14.889 -6.175 1.00 0.00 O ATOM 617 CB GLU B 21 3.360 -14.614 -7.880 1.00 0.00 C ATOM 618 CG GLU B 21 4.319 -15.489 -7.090 1.00 0.00 C ATOM 619 CD GLU B 21 5.291 -16.241 -7.979 1.00 0.00 C ATOM 620 OE1 GLU B 21 4.853 -17.183 -8.672 1.00 0.00 O ATOM 621 OE2 GLU B 21 6.488 -15.886 -7.982 1.00 0.00 O ATOM 0 H GLU B 21 4.577 -12.945 -6.486 1.00 0.00 H new ATOM 0 HA GLU B 21 1.947 -13.006 -7.653 1.00 0.00 H new ATOM 0 HB2 GLU B 21 2.614 -15.248 -8.359 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.911 -14.113 -8.676 1.00 0.00 H new ATOM 0 HG2 GLU B 21 4.878 -14.868 -6.390 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.748 -16.203 -6.497 1.00 0.00 H new ATOM 628 N ARG B 22 2.322 -14.107 -4.676 1.00 0.00 N ATOM 629 CA ARG B 22 1.651 -14.715 -3.530 1.00 0.00 C ATOM 630 C ARG B 22 0.176 -14.321 -3.482 1.00 0.00 C ATOM 631 O ARG B 22 -0.648 -15.040 -2.917 1.00 0.00 O ATOM 632 CB ARG B 22 2.342 -14.299 -2.230 1.00 0.00 C ATOM 633 CG ARG B 22 3.816 -14.667 -2.179 1.00 0.00 C ATOM 634 CD ARG B 22 4.012 -16.150 -1.906 1.00 0.00 C ATOM 635 NE ARG B 22 3.346 -16.575 -0.678 1.00 0.00 N ATOM 636 CZ ARG B 22 3.067 -17.843 -0.387 1.00 0.00 C ATOM 637 NH1 ARG B 22 3.396 -18.813 -1.232 1.00 0.00 N ATOM 638 NH2 ARG B 22 2.458 -18.144 0.752 1.00 0.00 N ATOM 0 H ARG B 22 3.162 -13.579 -4.441 1.00 0.00 H new ATOM 0 HA ARG B 22 1.713 -15.798 -3.640 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.241 -13.221 -2.103 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.830 -14.768 -1.390 1.00 0.00 H new ATOM 0 HG2 ARG B 22 4.290 -14.404 -3.125 1.00 0.00 H new ATOM 0 HG3 ARG B 22 4.311 -14.085 -1.402 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.625 -16.727 -2.746 1.00 0.00 H new ATOM 0 HD3 ARG B 22 5.078 -16.367 -1.834 1.00 0.00 H new ATOM 0 HE ARG B 22 3.079 -15.858 -0.004 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.865 -18.588 -2.109 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.180 -19.783 -1.004 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.203 -17.403 1.405 1.00 0.00 H new ATOM 0 HH22 ARG B 22 2.244 -19.116 0.975 1.00 0.00 H new ATOM 652 N GLY B 23 -0.149 -13.176 -4.074 1.00 0.00 N ATOM 653 CA GLY B 23 -1.524 -12.711 -4.083 1.00 0.00 C ATOM 654 C GLY B 23 -1.727 -11.497 -3.203 1.00 0.00 C ATOM 655 O GLY B 23 -2.050 -11.626 -2.021 1.00 0.00 O ATOM 0 H GLY B 23 0.514 -12.562 -4.547 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.816 -12.469 -5.105 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.179 -13.515 -3.746 1.00 0.00 H new ATOM 659 N PHE B 24 -1.540 -10.312 -3.775 1.00 0.00 N ATOM 660 CA PHE B 24 -1.709 -9.079 -3.022 1.00 0.00 C ATOM 661 C PHE B 24 -3.173 -8.872 -2.659 1.00 0.00 C ATOM 662 O PHE B 24 -4.045 -9.610 -3.118 1.00 0.00 O ATOM 663 CB PHE B 24 -1.168 -7.880 -3.811 1.00 0.00 C ATOM 664 CG PHE B 24 -2.056 -7.393 -4.929 1.00 0.00 C ATOM 665 CD1 PHE B 24 -3.006 -8.220 -5.510 1.00 0.00 C ATOM 666 CD2 PHE B 24 -1.931 -6.095 -5.401 1.00 0.00 C ATOM 667 CE1 PHE B 24 -3.813 -7.761 -6.536 1.00 0.00 C ATOM 668 CE2 PHE B 24 -2.733 -5.631 -6.425 1.00 0.00 C ATOM 669 CZ PHE B 24 -3.674 -6.464 -6.994 1.00 0.00 C ATOM 0 H PHE B 24 -1.273 -10.182 -4.751 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.136 -9.160 -2.099 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -0.999 -7.056 -3.118 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.198 -8.149 -4.230 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.117 -9.235 -5.157 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -1.196 -5.437 -4.961 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.550 -8.415 -6.978 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.624 -4.617 -6.780 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.301 -6.103 -7.796 1.00 0.00 H new ATOM 679 N PHE B 25 -3.439 -7.875 -1.826 1.00 0.00 N ATOM 680 CA PHE B 25 -4.802 -7.593 -1.401 1.00 0.00 C ATOM 681 C PHE B 25 -5.165 -6.131 -1.628 1.00 0.00 C ATOM 682 O PHE B 25 -4.316 -5.307 -1.970 1.00 0.00 O ATOM 683 CB PHE B 25 -4.978 -7.954 0.074 1.00 0.00 C ATOM 684 CG PHE B 25 -6.250 -8.692 0.365 1.00 0.00 C ATOM 685 CD1 PHE B 25 -6.436 -9.989 -0.086 1.00 0.00 C ATOM 686 CD2 PHE B 25 -7.260 -8.087 1.093 1.00 0.00 C ATOM 687 CE1 PHE B 25 -7.607 -10.669 0.186 1.00 0.00 C ATOM 688 CE2 PHE B 25 -8.433 -8.761 1.368 1.00 0.00 C ATOM 689 CZ PHE B 25 -8.608 -10.054 0.914 1.00 0.00 C ATOM 0 H PHE B 25 -2.733 -7.252 -1.434 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.474 -8.203 -2.004 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -4.133 -8.564 0.393 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -4.954 -7.040 0.668 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.657 -10.473 -0.656 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.129 -7.076 1.450 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.740 -11.680 -0.170 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.213 -8.278 1.938 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.525 -10.583 1.127 1.00 0.00 H new ATOM 699 N TYR B 26 -6.441 -5.825 -1.434 1.00 0.00 N ATOM 700 CA TYR B 26 -6.956 -4.474 -1.609 1.00 0.00 C ATOM 701 C TYR B 26 -8.276 -4.329 -0.860 1.00 0.00 C ATOM 702 O TYR B 26 -9.231 -5.059 -1.129 1.00 0.00 O ATOM 703 CB TYR B 26 -7.162 -4.183 -3.097 1.00 0.00 C ATOM 704 CG TYR B 26 -6.296 -3.068 -3.642 1.00 0.00 C ATOM 705 CD1 TYR B 26 -6.487 -1.750 -3.240 1.00 0.00 C ATOM 706 CD2 TYR B 26 -5.304 -3.329 -4.580 1.00 0.00 C ATOM 707 CE1 TYR B 26 -5.713 -0.728 -3.755 1.00 0.00 C ATOM 708 CE2 TYR B 26 -4.532 -2.311 -5.102 1.00 0.00 C ATOM 709 CZ TYR B 26 -4.740 -1.014 -4.686 1.00 0.00 C ATOM 710 OH TYR B 26 -3.978 0.004 -5.212 1.00 0.00 O ATOM 0 H TYR B 26 -7.147 -6.505 -1.151 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.237 -3.760 -1.208 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.961 -5.092 -3.664 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -8.209 -3.928 -3.263 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -7.253 -1.522 -2.513 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.135 -4.345 -4.906 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -5.870 0.290 -3.429 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -3.768 -2.530 -5.833 1.00 0.00 H new ATOM 0 HH TYR B 26 -4.561 0.647 -5.667 1.00 0.00 H new ATOM 720 N THR B 27 -8.329 -3.399 0.087 1.00 0.00 N ATOM 721 CA THR B 27 -9.540 -3.187 0.872 1.00 0.00 C ATOM 722 C THR B 27 -10.765 -3.053 -0.034 1.00 0.00 C ATOM 723 O THR B 27 -11.392 -4.053 -0.384 1.00 0.00 O ATOM 724 CB THR B 27 -9.389 -1.958 1.771 1.00 0.00 C ATOM 725 OG1 THR B 27 -8.457 -1.044 1.220 1.00 0.00 O ATOM 726 CG2 THR B 27 -8.925 -2.304 3.169 1.00 0.00 C ATOM 0 H THR B 27 -7.553 -2.783 0.329 1.00 0.00 H new ATOM 0 HA THR B 27 -9.690 -4.060 1.508 1.00 0.00 H new ATOM 0 HB THR B 27 -10.383 -1.514 1.831 1.00 0.00 H new ATOM 0 HG1 THR B 27 -8.376 -0.265 1.809 1.00 0.00 H new ATOM 0 HG21 THR B 27 -8.837 -1.392 3.759 1.00 0.00 H new ATOM 0 HG22 THR B 27 -9.649 -2.971 3.638 1.00 0.00 H new ATOM 0 HG23 THR B 27 -7.955 -2.799 3.118 1.00 0.00 H new ATOM 734 N LYS B 28 -11.101 -1.822 -0.415 1.00 0.00 N ATOM 735 CA LYS B 28 -12.250 -1.578 -1.284 1.00 0.00 C ATOM 736 C LYS B 28 -13.519 -2.215 -0.701 1.00 0.00 C ATOM 737 O LYS B 28 -13.453 -2.957 0.277 1.00 0.00 O ATOM 738 CB LYS B 28 -11.955 -2.116 -2.695 1.00 0.00 C ATOM 739 CG LYS B 28 -12.690 -3.403 -3.047 1.00 0.00 C ATOM 740 CD LYS B 28 -12.039 -4.111 -4.227 1.00 0.00 C ATOM 741 CE LYS B 28 -11.264 -5.344 -3.785 1.00 0.00 C ATOM 742 NZ LYS B 28 -11.731 -6.572 -4.485 1.00 0.00 N ATOM 0 H LYS B 28 -10.596 -0.981 -0.137 1.00 0.00 H new ATOM 0 HA LYS B 28 -12.424 -0.504 -1.350 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -12.219 -1.350 -3.425 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -10.883 -2.288 -2.788 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -12.699 -4.067 -2.182 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -13.729 -3.176 -3.285 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -12.806 -4.401 -4.946 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -11.367 -3.422 -4.739 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -10.202 -5.195 -3.981 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -11.374 -5.475 -2.709 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -11.179 -7.390 -4.157 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -12.738 -6.728 -4.277 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -11.603 -6.457 -5.511 1.00 0.00 H new ATOM 756 N PRO B 29 -14.696 -1.934 -1.292 1.00 0.00 N ATOM 757 CA PRO B 29 -15.963 -2.495 -0.811 1.00 0.00 C ATOM 758 C PRO B 29 -15.947 -4.020 -0.805 1.00 0.00 C ATOM 759 O PRO B 29 -15.979 -4.654 -1.859 1.00 0.00 O ATOM 760 CB PRO B 29 -17.006 -1.969 -1.807 1.00 0.00 C ATOM 761 CG PRO B 29 -16.224 -1.507 -2.991 1.00 0.00 C ATOM 762 CD PRO B 29 -14.892 -1.063 -2.461 1.00 0.00 C ATOM 0 HA PRO B 29 -16.169 -2.204 0.219 1.00 0.00 H new ATOM 0 HB2 PRO B 29 -17.714 -2.750 -2.084 1.00 0.00 H new ATOM 0 HB3 PRO B 29 -17.585 -1.153 -1.375 1.00 0.00 H new ATOM 0 HG2 PRO B 29 -16.106 -2.310 -3.718 1.00 0.00 H new ATOM 0 HG3 PRO B 29 -16.734 -0.689 -3.500 1.00 0.00 H new ATOM 0 HD2 PRO B 29 -14.100 -1.193 -3.199 1.00 0.00 H new ATOM 0 HD3 PRO B 29 -14.899 -0.009 -2.183 1.00 0.00 H new