USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 346 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 4 GLN : amide:sc= -0.393 X(o=-3.7,f=-3.8) USER MOD Set 1.2: B 5 HIS : no HD1:sc= -3.34 K(o=-3.7,f=-5!) USER MOD Single : A 5 GLN : amide:sc= -0.122 X(o=-0.12,f=-0.62) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.322 USER MOD Single : A 9 SER OG : rot -42:sc= -0.0929! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc=-0.00572 X(o=-0.0057,f=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot -171:sc= 1.43 USER MOD Single : A 21 ASN : amide:sc= -1.08 K(o=-1.1,f=-4.1!) USER MOD Single : B 1 PHE N :NH3+ -163:sc= -0.723 (180deg=-1.31) USER MOD Single : B 3 ASN : amide:sc= -0.375 X(o=-0.38,f=-0.59) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -0.343 USER MOD Single : B 27 THR OG1 : rot 29:sc= 0.372 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.071 4.834 3.284 1.00 0.00 N ATOM 11 CA ILE A 2 -6.676 4.107 2.046 1.00 0.00 C ATOM 12 C ILE A 2 -6.353 5.116 0.942 1.00 0.00 C ATOM 13 O ILE A 2 -5.250 5.619 0.854 1.00 0.00 O ATOM 14 CB ILE A 2 -7.821 3.199 1.600 1.00 0.00 C ATOM 15 CG1 ILE A 2 -8.106 2.167 2.692 1.00 0.00 C ATOM 16 CG2 ILE A 2 -7.425 2.484 0.308 1.00 0.00 C ATOM 17 CD1 ILE A 2 -6.884 1.266 2.883 1.00 0.00 C ATOM 0 HA ILE A 2 -5.793 3.499 2.246 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.716 3.796 1.425 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.348 2.671 3.628 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.974 1.566 2.420 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.240 1.835 -0.013 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.221 3.222 -0.468 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.531 1.885 0.483 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.091 0.532 3.662 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.662 0.751 1.948 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.027 1.873 3.175 1.00 0.00 H new ATOM 29 N VAL A 3 -7.303 5.423 0.105 1.00 0.00 N ATOM 30 CA VAL A 3 -7.040 6.410 -0.983 1.00 0.00 C ATOM 31 C VAL A 3 -6.489 7.675 -0.361 1.00 0.00 C ATOM 32 O VAL A 3 -5.460 8.189 -0.741 1.00 0.00 O ATOM 33 CB VAL A 3 -8.332 6.775 -1.728 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.373 6.045 -3.065 1.00 0.00 C ATOM 35 CG2 VAL A 3 -9.564 6.394 -0.898 1.00 0.00 C ATOM 0 H VAL A 3 -8.247 5.036 0.125 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.337 5.966 -1.688 1.00 0.00 H new ATOM 0 HB VAL A 3 -8.345 7.852 -1.894 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.290 6.305 -3.593 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.513 6.338 -3.666 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.345 4.969 -2.893 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -10.468 6.662 -1.445 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -9.558 5.320 -0.710 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -9.543 6.929 0.051 1.00 0.00 H new ATOM 45 N GLU A 4 -7.188 8.182 0.593 1.00 0.00 N ATOM 46 CA GLU A 4 -6.736 9.430 1.256 1.00 0.00 C ATOM 47 C GLU A 4 -5.261 9.297 1.646 1.00 0.00 C ATOM 48 O GLU A 4 -4.564 10.276 1.818 1.00 0.00 O ATOM 49 CB GLU A 4 -7.583 9.683 2.506 1.00 0.00 C ATOM 50 CG GLU A 4 -7.515 8.462 3.424 1.00 0.00 C ATOM 51 CD GLU A 4 -8.920 8.115 3.919 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.718 7.669 3.112 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.174 8.301 5.098 1.00 0.00 O ATOM 0 H GLU A 4 -8.059 7.790 0.950 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.852 10.269 0.570 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.220 10.567 3.031 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.617 9.882 2.224 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.087 7.615 2.888 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.860 8.667 4.271 1.00 0.00 H new ATOM 60 N GLN A 5 -4.781 8.091 1.789 1.00 0.00 N ATOM 61 CA GLN A 5 -3.352 7.898 2.170 1.00 0.00 C ATOM 62 C GLN A 5 -2.540 7.421 0.962 1.00 0.00 C ATOM 63 O GLN A 5 -1.353 7.666 0.866 1.00 0.00 O ATOM 64 CB GLN A 5 -3.257 6.860 3.289 1.00 0.00 C ATOM 65 CG GLN A 5 -1.812 6.775 3.788 1.00 0.00 C ATOM 66 CD GLN A 5 -1.638 7.686 5.005 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.442 7.660 5.915 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.616 8.496 5.059 1.00 0.00 N ATOM 0 H GLN A 5 -5.316 7.232 1.659 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.948 8.849 2.515 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.920 7.133 4.110 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.585 5.886 2.925 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.567 5.746 4.053 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.125 7.073 2.996 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.059 8.517 4.294 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.492 9.108 5.866 1.00 0.00 H new ATOM 77 N CYS A 6 -3.164 6.737 0.045 1.00 0.00 N ATOM 78 CA CYS A 6 -2.418 6.241 -1.151 1.00 0.00 C ATOM 79 C CYS A 6 -2.717 7.142 -2.352 1.00 0.00 C ATOM 80 O CYS A 6 -1.856 7.416 -3.165 1.00 0.00 O ATOM 81 CB CYS A 6 -2.848 4.806 -1.476 1.00 0.00 C ATOM 82 SG CYS A 6 -3.244 3.917 0.050 1.00 0.00 S ATOM 0 H CYS A 6 -4.156 6.499 0.069 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.350 6.258 -0.936 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.716 4.818 -2.135 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.050 4.291 -2.010 1.00 0.00 H new ATOM 87 N CYS A 7 -3.929 7.604 -2.470 1.00 0.00 N ATOM 88 CA CYS A 7 -4.286 8.491 -3.613 1.00 0.00 C ATOM 89 C CYS A 7 -3.892 9.929 -3.279 1.00 0.00 C ATOM 90 O CYS A 7 -3.028 10.510 -3.902 1.00 0.00 O ATOM 91 CB CYS A 7 -5.795 8.433 -3.852 1.00 0.00 C ATOM 92 SG CYS A 7 -6.204 9.282 -5.402 1.00 0.00 S ATOM 0 H CYS A 7 -4.691 7.405 -1.822 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.758 8.159 -4.507 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.126 7.395 -3.897 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.322 8.900 -3.020 1.00 0.00 H new ATOM 97 N THR A 8 -4.528 10.504 -2.296 1.00 0.00 N ATOM 98 CA THR A 8 -4.205 11.905 -1.911 1.00 0.00 C ATOM 99 C THR A 8 -2.718 12.013 -1.565 1.00 0.00 C ATOM 100 O THR A 8 -2.163 13.092 -1.502 1.00 0.00 O ATOM 101 CB THR A 8 -5.044 12.302 -0.695 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.414 12.039 -0.962 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.856 13.791 -0.404 1.00 0.00 C ATOM 0 H THR A 8 -5.260 10.061 -1.741 1.00 0.00 H new ATOM 0 HA THR A 8 -4.430 12.572 -2.743 1.00 0.00 H new ATOM 0 HB THR A 8 -4.724 11.723 0.171 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.953 12.291 -0.183 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.455 14.071 0.463 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.805 13.992 -0.199 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.174 14.374 -1.268 1.00 0.00 H new ATOM 111 N SER A 9 -2.070 10.904 -1.338 1.00 0.00 N ATOM 112 CA SER A 9 -0.622 10.947 -0.994 1.00 0.00 C ATOM 113 C SER A 9 -0.003 9.559 -1.192 1.00 0.00 C ATOM 114 O SER A 9 -0.670 8.619 -1.574 1.00 0.00 O ATOM 115 CB SER A 9 -0.461 11.370 0.467 1.00 0.00 C ATOM 116 OG SER A 9 -1.464 12.324 0.791 1.00 0.00 O ATOM 0 H SER A 9 -2.480 9.971 -1.376 1.00 0.00 H new ATOM 0 HA SER A 9 -0.117 11.664 -1.642 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.544 10.502 1.121 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.529 11.797 0.627 1.00 0.00 H new ATOM 0 HG SER A 9 -1.566 12.956 0.049 1.00 0.00 H new ATOM 122 N ILE A 10 1.268 9.425 -0.927 1.00 0.00 N ATOM 123 CA ILE A 10 1.930 8.096 -1.093 1.00 0.00 C ATOM 124 C ILE A 10 1.597 7.216 0.112 1.00 0.00 C ATOM 125 O ILE A 10 1.759 7.615 1.248 1.00 0.00 O ATOM 126 CB ILE A 10 3.461 8.239 -1.183 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.867 9.699 -1.418 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.982 7.385 -2.340 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.143 10.246 -2.646 1.00 0.00 C ATOM 0 H ILE A 10 1.877 10.176 -0.603 1.00 0.00 H new ATOM 0 HA ILE A 10 1.564 7.649 -2.017 1.00 0.00 H new ATOM 0 HB ILE A 10 3.892 7.905 -0.239 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.622 10.300 -0.542 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.946 9.768 -1.560 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.065 7.484 -2.406 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.723 6.340 -2.167 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.529 7.721 -3.273 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.435 11.284 -2.808 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.410 9.653 -3.520 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.066 10.193 -2.487 1.00 0.00 H new ATOM 141 N CYS A 11 1.137 6.020 -0.125 1.00 0.00 N ATOM 142 CA CYS A 11 0.800 5.116 1.008 1.00 0.00 C ATOM 143 C CYS A 11 2.057 4.361 1.442 1.00 0.00 C ATOM 144 O CYS A 11 3.120 4.533 0.878 1.00 0.00 O ATOM 145 CB CYS A 11 -0.272 4.119 0.566 1.00 0.00 C ATOM 146 SG CYS A 11 -1.841 4.532 1.365 1.00 0.00 S ATOM 0 H CYS A 11 0.980 5.630 -1.054 1.00 0.00 H new ATOM 0 HA CYS A 11 0.421 5.703 1.844 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.385 4.146 -0.518 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.028 3.105 0.830 1.00 0.00 H new ATOM 151 N SER A 12 1.949 3.528 2.440 1.00 0.00 N ATOM 152 CA SER A 12 3.143 2.769 2.905 1.00 0.00 C ATOM 153 C SER A 12 3.166 1.393 2.238 1.00 0.00 C ATOM 154 O SER A 12 2.190 0.669 2.246 1.00 0.00 O ATOM 155 CB SER A 12 3.086 2.601 4.423 1.00 0.00 C ATOM 156 OG SER A 12 4.261 3.155 5.002 1.00 0.00 O ATOM 0 H SER A 12 1.087 3.341 2.953 1.00 0.00 H new ATOM 0 HA SER A 12 4.046 3.317 2.637 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.201 3.097 4.822 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.003 1.545 4.681 1.00 0.00 H new ATOM 0 HG SER A 12 4.226 3.050 5.976 1.00 0.00 H new ATOM 162 N LEU A 13 4.277 1.028 1.664 1.00 0.00 N ATOM 163 CA LEU A 13 4.376 -0.299 0.995 1.00 0.00 C ATOM 164 C LEU A 13 3.715 -1.366 1.871 1.00 0.00 C ATOM 165 O LEU A 13 3.093 -2.288 1.380 1.00 0.00 O ATOM 166 CB LEU A 13 5.855 -0.644 0.788 1.00 0.00 C ATOM 167 CG LEU A 13 5.988 -2.001 0.089 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.761 -3.121 1.105 1.00 0.00 C ATOM 169 CD2 LEU A 13 4.952 -2.111 -1.035 1.00 0.00 C ATOM 0 H LEU A 13 5.125 1.594 1.629 1.00 0.00 H new ATOM 0 HA LEU A 13 3.869 -0.265 0.031 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.336 0.130 0.190 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.368 -0.670 1.749 1.00 0.00 H new ATOM 0 HG LEU A 13 6.988 -2.090 -0.336 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.855 -4.087 0.609 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.503 -3.047 1.900 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.762 -3.028 1.532 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.052 -3.078 -1.528 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.950 -2.019 -0.616 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.117 -1.315 -1.761 1.00 0.00 H new ATOM 181 N TYR A 14 3.845 -1.252 3.165 1.00 0.00 N ATOM 182 CA TYR A 14 3.224 -2.264 4.067 1.00 0.00 C ATOM 183 C TYR A 14 1.706 -2.146 3.995 1.00 0.00 C ATOM 184 O TYR A 14 1.002 -3.111 3.771 1.00 0.00 O ATOM 185 CB TYR A 14 3.688 -2.018 5.503 1.00 0.00 C ATOM 186 CG TYR A 14 3.710 -3.325 6.257 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.769 -4.224 6.072 1.00 0.00 C ATOM 188 CD2 TYR A 14 2.672 -3.638 7.144 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.790 -5.436 6.774 1.00 0.00 C ATOM 190 CE2 TYR A 14 2.692 -4.850 7.845 1.00 0.00 C ATOM 191 CZ TYR A 14 3.751 -5.750 7.661 1.00 0.00 C ATOM 192 OH TYR A 14 3.772 -6.943 8.355 1.00 0.00 O ATOM 0 H TYR A 14 4.353 -0.503 3.636 1.00 0.00 H new ATOM 0 HA TYR A 14 3.525 -3.264 3.754 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.681 -1.569 5.503 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.019 -1.313 5.997 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.569 -3.982 5.388 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.856 -2.945 7.287 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.607 -6.128 6.632 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.891 -5.092 8.528 1.00 0.00 H new ATOM 0 HH TYR A 14 2.979 -7.003 8.927 1.00 0.00 H new ATOM 202 N GLN A 15 1.200 -0.967 4.182 1.00 0.00 N ATOM 203 CA GLN A 15 -0.274 -0.767 4.124 1.00 0.00 C ATOM 204 C GLN A 15 -0.754 -1.022 2.699 1.00 0.00 C ATOM 205 O GLN A 15 -1.809 -1.583 2.471 1.00 0.00 O ATOM 206 CB GLN A 15 -0.609 0.670 4.532 1.00 0.00 C ATOM 207 CG GLN A 15 -2.105 0.925 4.340 1.00 0.00 C ATOM 208 CD GLN A 15 -2.720 1.352 5.673 1.00 0.00 C ATOM 209 OE1 GLN A 15 -3.571 0.669 6.209 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.323 2.459 6.235 1.00 0.00 N ATOM 0 H GLN A 15 1.744 -0.126 4.374 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.769 -1.458 4.806 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.333 0.836 5.573 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.031 1.373 3.932 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.260 1.700 3.590 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.595 0.023 3.972 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.609 3.032 5.785 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.726 2.752 7.125 1.00 0.00 H new ATOM 219 N LEU A 16 0.023 -0.615 1.741 1.00 0.00 N ATOM 220 CA LEU A 16 -0.360 -0.824 0.318 1.00 0.00 C ATOM 221 C LEU A 16 -0.194 -2.297 -0.042 1.00 0.00 C ATOM 222 O LEU A 16 -0.886 -2.823 -0.892 1.00 0.00 O ATOM 223 CB LEU A 16 0.544 0.037 -0.574 1.00 0.00 C ATOM 224 CG LEU A 16 0.506 -0.468 -2.019 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.928 0.658 -2.959 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.471 -1.643 -2.185 1.00 0.00 C ATOM 0 H LEU A 16 0.916 -0.142 1.882 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.400 -0.536 0.167 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.218 1.077 -0.537 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.567 0.010 -0.199 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.507 -0.793 -2.257 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.902 0.301 -3.989 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.244 1.499 -2.849 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.940 0.978 -2.712 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.439 -1.997 -3.215 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.483 -1.319 -1.944 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.179 -2.451 -1.514 1.00 0.00 H new ATOM 238 N GLU A 17 0.725 -2.963 0.588 1.00 0.00 N ATOM 239 CA GLU A 17 0.950 -4.401 0.276 1.00 0.00 C ATOM 240 C GLU A 17 -0.154 -5.248 0.909 1.00 0.00 C ATOM 241 O GLU A 17 -0.383 -6.375 0.520 1.00 0.00 O ATOM 242 CB GLU A 17 2.313 -4.827 0.819 1.00 0.00 C ATOM 243 CG GLU A 17 2.464 -6.345 0.697 1.00 0.00 C ATOM 244 CD GLU A 17 2.058 -7.004 2.016 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.351 -6.437 3.055 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.458 -8.066 1.964 1.00 0.00 O ATOM 0 H GLU A 17 1.334 -2.575 1.309 1.00 0.00 H new ATOM 0 HA GLU A 17 0.929 -4.548 -0.804 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.108 -4.327 0.266 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.411 -4.525 1.862 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.842 -6.719 -0.116 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.495 -6.600 0.452 1.00 0.00 H new ATOM 253 N ASN A 18 -0.847 -4.710 1.873 1.00 0.00 N ATOM 254 CA ASN A 18 -1.944 -5.484 2.518 1.00 0.00 C ATOM 255 C ASN A 18 -3.099 -5.619 1.529 1.00 0.00 C ATOM 256 O ASN A 18 -3.947 -6.480 1.654 1.00 0.00 O ATOM 257 CB ASN A 18 -2.427 -4.741 3.762 1.00 0.00 C ATOM 258 CG ASN A 18 -2.216 -5.620 4.998 1.00 0.00 C ATOM 259 OD1 ASN A 18 -3.154 -6.196 5.513 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.018 -5.747 5.497 1.00 0.00 N ATOM 0 H ASN A 18 -0.702 -3.770 2.242 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.582 -6.471 2.805 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.882 -3.803 3.873 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.482 -4.487 3.660 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.868 -6.330 6.320 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.231 -5.263 5.064 1.00 0.00 H new ATOM 267 N TYR A 19 -3.131 -4.764 0.548 1.00 0.00 N ATOM 268 CA TYR A 19 -4.223 -4.817 -0.463 1.00 0.00 C ATOM 269 C TYR A 19 -4.147 -6.128 -1.248 1.00 0.00 C ATOM 270 O TYR A 19 -3.662 -6.166 -2.360 1.00 0.00 O ATOM 271 CB TYR A 19 -4.069 -3.644 -1.434 1.00 0.00 C ATOM 272 CG TYR A 19 -3.963 -2.341 -0.668 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.248 -2.300 0.706 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.579 -1.171 -1.337 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.149 -1.091 1.407 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.481 0.038 -0.635 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.765 0.078 0.737 1.00 0.00 C ATOM 278 OH TYR A 19 -3.664 1.267 1.428 1.00 0.00 O ATOM 0 H TYR A 19 -2.443 -4.025 0.401 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.185 -4.757 0.047 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.180 -3.786 -2.049 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.923 -3.608 -2.111 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.544 -3.201 1.223 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.359 -1.201 -2.394 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.369 -1.060 2.464 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.186 0.940 -1.152 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.530 2.003 0.795 1.00 0.00 H new ATOM 288 N CYS A 20 -4.631 -7.201 -0.687 1.00 0.00 N ATOM 289 CA CYS A 20 -4.591 -8.499 -1.418 1.00 0.00 C ATOM 290 C CYS A 20 -5.944 -9.201 -1.281 1.00 0.00 C ATOM 291 O CYS A 20 -6.819 -8.753 -0.570 1.00 0.00 O ATOM 292 CB CYS A 20 -3.490 -9.391 -0.842 1.00 0.00 C ATOM 293 SG CYS A 20 -1.876 -8.622 -1.126 1.00 0.00 S ATOM 0 H CYS A 20 -5.051 -7.236 0.242 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.381 -8.311 -2.471 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.650 -9.540 0.226 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.523 -10.375 -1.310 1.00 0.00 H new ATOM 298 N ASN A 21 -6.119 -10.296 -1.965 1.00 0.00 N ATOM 299 CA ASN A 21 -7.416 -11.030 -1.884 1.00 0.00 C ATOM 300 C ASN A 21 -8.574 -10.035 -1.990 1.00 0.00 C ATOM 301 O ASN A 21 -8.602 -9.287 -2.954 1.00 0.00 O ATOM 302 CB ASN A 21 -7.505 -11.775 -0.550 1.00 0.00 C ATOM 303 CG ASN A 21 -8.790 -12.607 -0.511 1.00 0.00 C ATOM 304 OD1 ASN A 21 -9.538 -12.636 -1.469 1.00 0.00 O ATOM 305 ND2 ASN A 21 -9.080 -13.289 0.564 1.00 0.00 N ATOM 306 OXT ASN A 21 -9.415 -10.039 -1.105 1.00 0.00 O ATOM 0 H ASN A 21 -5.420 -10.717 -2.578 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.475 -11.747 -2.703 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.637 -12.422 -0.425 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.495 -11.064 0.276 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.934 -13.846 0.600 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.453 -13.265 1.368 1.00 0.00 H new ATOM 314 N PHE B 1 7.565 2.234 0.056 1.00 0.00 N ATOM 315 CA PHE B 1 7.398 2.484 -1.404 1.00 0.00 C ATOM 316 C PHE B 1 7.092 3.966 -1.637 1.00 0.00 C ATOM 317 O PHE B 1 6.016 4.440 -1.337 1.00 0.00 O ATOM 318 CB PHE B 1 6.241 1.636 -1.934 1.00 0.00 C ATOM 319 CG PHE B 1 6.787 0.437 -2.670 1.00 0.00 C ATOM 320 CD1 PHE B 1 8.011 -0.128 -2.281 1.00 0.00 C ATOM 321 CD2 PHE B 1 6.073 -0.111 -3.743 1.00 0.00 C ATOM 322 CE1 PHE B 1 8.518 -1.240 -2.967 1.00 0.00 C ATOM 323 CE2 PHE B 1 6.580 -1.223 -4.428 1.00 0.00 C ATOM 324 CZ PHE B 1 7.802 -1.787 -4.041 1.00 0.00 C ATOM 0 H1 PHE B 1 8.046 1.323 0.199 1.00 0.00 H new ATOM 0 H2 PHE B 1 8.135 2.996 0.476 1.00 0.00 H new ATOM 0 H3 PHE B 1 6.631 2.208 0.513 1.00 0.00 H new ATOM 0 HA PHE B 1 8.316 2.217 -1.927 1.00 0.00 H new ATOM 0 HB2 PHE B 1 5.607 1.311 -1.109 1.00 0.00 H new ATOM 0 HB3 PHE B 1 5.616 2.231 -2.600 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.562 0.294 -1.453 1.00 0.00 H new ATOM 0 HD2 PHE B 1 5.131 0.324 -4.043 1.00 0.00 H new ATOM 0 HE1 PHE B 1 9.460 -1.675 -2.668 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.028 -1.645 -5.255 1.00 0.00 H new ATOM 0 HZ PHE B 1 8.193 -2.644 -4.570 1.00 0.00 H new ATOM 336 N VAL B 2 8.029 4.698 -2.176 1.00 0.00 N ATOM 337 CA VAL B 2 7.785 6.146 -2.430 1.00 0.00 C ATOM 338 C VAL B 2 6.955 6.286 -3.713 1.00 0.00 C ATOM 339 O VAL B 2 6.837 5.358 -4.489 1.00 0.00 O ATOM 340 CB VAL B 2 9.144 6.874 -2.546 1.00 0.00 C ATOM 341 CG1 VAL B 2 9.342 7.479 -3.943 1.00 0.00 C ATOM 342 CG2 VAL B 2 9.201 7.993 -1.505 1.00 0.00 C ATOM 0 H VAL B 2 8.950 4.357 -2.451 1.00 0.00 H new ATOM 0 HA VAL B 2 7.229 6.600 -1.609 1.00 0.00 H new ATOM 0 HB VAL B 2 9.937 6.146 -2.374 1.00 0.00 H new ATOM 0 HG11 VAL B 2 10.308 7.983 -3.988 1.00 0.00 H new ATOM 0 HG12 VAL B 2 9.311 6.686 -4.691 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.548 8.198 -4.144 1.00 0.00 H new ATOM 0 HG21 VAL B 2 10.157 8.512 -1.580 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.390 8.699 -1.685 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.097 7.567 -0.507 1.00 0.00 H new ATOM 352 N ASN B 3 6.376 7.433 -3.942 1.00 0.00 N ATOM 353 CA ASN B 3 5.555 7.609 -5.173 1.00 0.00 C ATOM 354 C ASN B 3 4.909 8.996 -5.176 1.00 0.00 C ATOM 355 O ASN B 3 5.252 9.858 -4.392 1.00 0.00 O ATOM 356 CB ASN B 3 4.455 6.545 -5.200 1.00 0.00 C ATOM 357 CG ASN B 3 4.667 5.614 -6.394 1.00 0.00 C ATOM 358 OD1 ASN B 3 4.891 6.065 -7.500 1.00 0.00 O ATOM 359 ND2 ASN B 3 4.605 4.323 -6.215 1.00 0.00 N ATOM 0 H ASN B 3 6.435 8.250 -3.335 1.00 0.00 H new ATOM 0 HA ASN B 3 6.196 7.508 -6.049 1.00 0.00 H new ATOM 0 HB2 ASN B 3 4.468 5.972 -4.273 1.00 0.00 H new ATOM 0 HB3 ASN B 3 3.477 7.021 -5.267 1.00 0.00 H new ATOM 0 HD21 ASN B 3 4.745 3.691 -7.004 1.00 0.00 H new ATOM 0 HD22 ASN B 3 4.417 3.945 -5.286 1.00 0.00 H new ATOM 366 N GLN B 4 3.968 9.207 -6.053 1.00 0.00 N ATOM 367 CA GLN B 4 3.278 10.527 -6.122 1.00 0.00 C ATOM 368 C GLN B 4 1.774 10.284 -6.253 1.00 0.00 C ATOM 369 O GLN B 4 1.252 10.136 -7.340 1.00 0.00 O ATOM 370 CB GLN B 4 3.784 11.304 -7.339 1.00 0.00 C ATOM 371 CG GLN B 4 3.551 12.801 -7.131 1.00 0.00 C ATOM 372 CD GLN B 4 4.456 13.313 -6.009 1.00 0.00 C ATOM 373 OE1 GLN B 4 5.648 13.073 -6.015 1.00 0.00 O ATOM 374 NE2 GLN B 4 3.938 14.016 -5.039 1.00 0.00 N ATOM 0 H GLN B 4 3.644 8.517 -6.731 1.00 0.00 H new ATOM 0 HA GLN B 4 3.483 11.106 -5.221 1.00 0.00 H new ATOM 0 HB2 GLN B 4 4.846 11.109 -7.490 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.267 10.967 -8.238 1.00 0.00 H new ATOM 0 HG2 GLN B 4 3.758 13.343 -8.054 1.00 0.00 H new ATOM 0 HG3 GLN B 4 2.506 12.985 -6.881 1.00 0.00 H new ATOM 0 HE21 GLN B 4 2.938 14.218 -5.033 1.00 0.00 H new ATOM 0 HE22 GLN B 4 4.533 14.364 -4.287 1.00 0.00 H new ATOM 383 N HIS B 5 1.077 10.226 -5.152 1.00 0.00 N ATOM 384 CA HIS B 5 -0.389 9.974 -5.209 1.00 0.00 C ATOM 385 C HIS B 5 -0.637 8.705 -6.028 1.00 0.00 C ATOM 386 O HIS B 5 -0.602 8.720 -7.243 1.00 0.00 O ATOM 387 CB HIS B 5 -1.090 11.162 -5.873 1.00 0.00 C ATOM 388 CG HIS B 5 -0.773 12.415 -5.106 1.00 0.00 C ATOM 389 ND1 HIS B 5 0.410 13.095 -5.297 1.00 0.00 N ATOM 390 CD2 HIS B 5 -1.483 13.088 -4.151 1.00 0.00 C ATOM 391 CE1 HIS B 5 0.389 14.146 -4.464 1.00 0.00 C ATOM 392 NE2 HIS B 5 -0.750 14.183 -3.743 1.00 0.00 N ATOM 0 H HIS B 5 1.461 10.343 -4.214 1.00 0.00 H new ATOM 0 HA HIS B 5 -0.784 9.848 -4.201 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -0.761 11.262 -6.907 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -2.167 10.998 -5.895 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -2.457 12.808 -3.778 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.185 14.872 -4.381 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -1.014 14.876 -3.043 1.00 0.00 H new ATOM 400 N LEU B 6 -0.865 7.603 -5.371 1.00 0.00 N ATOM 401 CA LEU B 6 -1.088 6.327 -6.106 1.00 0.00 C ATOM 402 C LEU B 6 -2.537 6.212 -6.574 1.00 0.00 C ATOM 403 O LEU B 6 -2.822 6.103 -7.753 1.00 0.00 O ATOM 404 CB LEU B 6 -0.773 5.150 -5.181 1.00 0.00 C ATOM 405 CG LEU B 6 0.712 5.162 -4.823 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.929 6.027 -3.582 1.00 0.00 C ATOM 407 CD2 LEU B 6 1.178 3.734 -4.532 1.00 0.00 C ATOM 0 H LEU B 6 -0.907 7.530 -4.354 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.434 6.314 -6.978 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -1.376 5.215 -4.275 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -1.032 4.211 -5.670 1.00 0.00 H new ATOM 0 HG LEU B 6 1.283 5.570 -5.657 1.00 0.00 H new ATOM 0 HD11 LEU B 6 1.988 6.036 -3.326 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.596 7.045 -3.785 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.358 5.618 -2.749 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.238 3.742 -4.277 1.00 0.00 H new ATOM 0 HD22 LEU B 6 0.607 3.328 -3.697 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.022 3.113 -5.415 1.00 0.00 H new ATOM 419 N CYS B 7 -3.446 6.198 -5.652 1.00 0.00 N ATOM 420 CA CYS B 7 -4.882 6.049 -6.011 1.00 0.00 C ATOM 421 C CYS B 7 -5.130 4.606 -6.442 1.00 0.00 C ATOM 422 O CYS B 7 -4.272 3.755 -6.313 1.00 0.00 O ATOM 423 CB CYS B 7 -5.258 7.001 -7.151 1.00 0.00 C ATOM 424 SG CYS B 7 -4.779 8.688 -6.709 1.00 0.00 S ATOM 0 H CYS B 7 -3.258 6.284 -4.653 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.497 6.296 -5.145 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.758 6.699 -8.071 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -6.330 6.954 -7.340 1.00 0.00 H new ATOM 429 N GLY B 8 -6.294 4.318 -6.940 1.00 0.00 N ATOM 430 CA GLY B 8 -6.596 2.926 -7.364 1.00 0.00 C ATOM 431 C GLY B 8 -5.517 2.412 -8.324 1.00 0.00 C ATOM 432 O GLY B 8 -4.849 1.437 -8.052 1.00 0.00 O ATOM 0 H GLY B 8 -7.052 4.987 -7.073 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.652 2.277 -6.490 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.571 2.891 -7.850 1.00 0.00 H new ATOM 436 N SER B 9 -5.363 3.046 -9.454 1.00 0.00 N ATOM 437 CA SER B 9 -4.356 2.579 -10.452 1.00 0.00 C ATOM 438 C SER B 9 -3.003 2.280 -9.798 1.00 0.00 C ATOM 439 O SER B 9 -2.644 1.132 -9.632 1.00 0.00 O ATOM 440 CB SER B 9 -4.175 3.637 -11.537 1.00 0.00 C ATOM 441 OG SER B 9 -3.736 3.009 -12.734 1.00 0.00 O ATOM 0 H SER B 9 -5.894 3.872 -9.731 1.00 0.00 H new ATOM 0 HA SER B 9 -4.729 1.654 -10.891 1.00 0.00 H new ATOM 0 HB2 SER B 9 -5.115 4.161 -11.711 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.448 4.383 -11.216 1.00 0.00 H new ATOM 0 HG SER B 9 -3.620 3.685 -13.434 1.00 0.00 H new ATOM 447 N ASP B 10 -2.235 3.288 -9.452 1.00 0.00 N ATOM 448 CA ASP B 10 -0.893 3.020 -8.845 1.00 0.00 C ATOM 449 C ASP B 10 -0.996 1.864 -7.861 1.00 0.00 C ATOM 450 O ASP B 10 -0.178 0.967 -7.854 1.00 0.00 O ATOM 451 CB ASP B 10 -0.375 4.265 -8.133 1.00 0.00 C ATOM 452 CG ASP B 10 0.705 4.928 -8.989 1.00 0.00 C ATOM 453 OD1 ASP B 10 0.929 4.458 -10.092 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.289 5.895 -8.528 1.00 0.00 O ATOM 0 H ASP B 10 -2.477 4.273 -9.562 1.00 0.00 H new ATOM 0 HA ASP B 10 -0.194 2.756 -9.638 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -1.193 4.963 -7.956 1.00 0.00 H new ATOM 0 HB3 ASP B 10 0.032 3.997 -7.158 1.00 0.00 H new ATOM 459 N LEU B 11 -2.012 1.853 -7.055 1.00 0.00 N ATOM 460 CA LEU B 11 -2.176 0.724 -6.104 1.00 0.00 C ATOM 461 C LEU B 11 -2.067 -0.559 -6.911 1.00 0.00 C ATOM 462 O LEU B 11 -1.038 -1.200 -6.947 1.00 0.00 O ATOM 463 CB LEU B 11 -3.558 0.814 -5.438 1.00 0.00 C ATOM 464 CG LEU B 11 -3.450 1.481 -4.058 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.314 2.504 -4.049 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.758 2.205 -3.739 1.00 0.00 C ATOM 0 H LEU B 11 -2.734 2.572 -7.011 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.417 0.751 -5.323 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -4.237 1.385 -6.072 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.983 -0.184 -5.333 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.251 0.710 -3.314 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.250 2.968 -3.065 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.372 2.004 -4.276 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.508 3.270 -4.799 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.682 2.679 -2.760 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.947 2.966 -4.496 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.579 1.488 -3.733 1.00 0.00 H new ATOM 478 N VAL B 12 -3.128 -0.914 -7.569 1.00 0.00 N ATOM 479 CA VAL B 12 -3.132 -2.148 -8.419 1.00 0.00 C ATOM 480 C VAL B 12 -1.761 -2.299 -9.079 1.00 0.00 C ATOM 481 O VAL B 12 -1.258 -3.390 -9.268 1.00 0.00 O ATOM 482 CB VAL B 12 -4.243 -2.072 -9.508 1.00 0.00 C ATOM 483 CG1 VAL B 12 -5.244 -0.965 -9.195 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.647 -1.762 -10.882 1.00 0.00 C ATOM 0 H VAL B 12 -4.009 -0.400 -7.559 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.340 -3.013 -7.789 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.736 -3.044 -9.515 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.008 -0.935 -9.972 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.714 -1.161 -8.231 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.727 -0.006 -9.158 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.445 -1.715 -11.623 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.128 -0.804 -10.846 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.942 -2.546 -11.158 1.00 0.00 H new ATOM 494 N GLU B 13 -1.158 -1.201 -9.421 1.00 0.00 N ATOM 495 CA GLU B 13 0.181 -1.252 -10.059 1.00 0.00 C ATOM 496 C GLU B 13 1.197 -1.675 -9.000 1.00 0.00 C ATOM 497 O GLU B 13 1.804 -2.724 -9.093 1.00 0.00 O ATOM 498 CB GLU B 13 0.518 0.133 -10.614 1.00 0.00 C ATOM 499 CG GLU B 13 -0.721 0.700 -11.316 1.00 0.00 C ATOM 500 CD GLU B 13 -0.397 0.991 -12.783 1.00 0.00 C ATOM 501 OE1 GLU B 13 0.591 1.662 -13.029 1.00 0.00 O ATOM 502 OE2 GLU B 13 -1.143 0.538 -13.636 1.00 0.00 O ATOM 0 H GLU B 13 -1.537 -0.264 -9.285 1.00 0.00 H new ATOM 0 HA GLU B 13 0.199 -1.968 -10.881 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.831 0.796 -9.808 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.351 0.066 -11.314 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.545 -0.011 -11.250 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.047 1.613 -10.818 1.00 0.00 H new ATOM 509 N ALA B 14 1.358 -0.893 -7.969 1.00 0.00 N ATOM 510 CA ALA B 14 2.301 -1.292 -6.893 1.00 0.00 C ATOM 511 C ALA B 14 1.858 -2.661 -6.390 1.00 0.00 C ATOM 512 O ALA B 14 2.642 -3.577 -6.241 1.00 0.00 O ATOM 513 CB ALA B 14 2.239 -0.273 -5.752 1.00 0.00 C ATOM 0 H ALA B 14 0.881 -0.003 -7.827 1.00 0.00 H new ATOM 0 HA ALA B 14 3.325 -1.330 -7.265 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.931 -0.567 -4.963 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.515 0.712 -6.128 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.226 -0.237 -5.351 1.00 0.00 H new ATOM 519 N LEU B 15 0.587 -2.797 -6.157 1.00 0.00 N ATOM 520 CA LEU B 15 0.026 -4.093 -5.689 1.00 0.00 C ATOM 521 C LEU B 15 0.478 -5.201 -6.636 1.00 0.00 C ATOM 522 O LEU B 15 0.833 -6.288 -6.224 1.00 0.00 O ATOM 523 CB LEU B 15 -1.505 -4.011 -5.701 1.00 0.00 C ATOM 524 CG LEU B 15 -2.003 -3.531 -4.341 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.518 -2.109 -4.099 1.00 0.00 C ATOM 526 CD2 LEU B 15 -3.526 -3.535 -4.328 1.00 0.00 C ATOM 0 H LEU B 15 -0.100 -2.052 -6.273 1.00 0.00 H new ATOM 0 HA LEU B 15 0.375 -4.306 -4.678 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.836 -3.328 -6.483 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.930 -4.988 -5.931 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.622 -4.194 -3.564 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.873 -1.764 -3.128 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.428 -2.088 -4.116 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.905 -1.455 -4.880 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.882 -3.192 -3.357 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.898 -2.869 -5.107 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -3.889 -4.546 -4.511 1.00 0.00 H new ATOM 538 N TYR B 16 0.467 -4.925 -7.906 1.00 0.00 N ATOM 539 CA TYR B 16 0.895 -5.945 -8.902 1.00 0.00 C ATOM 540 C TYR B 16 2.323 -6.380 -8.589 1.00 0.00 C ATOM 541 O TYR B 16 2.755 -7.453 -8.960 1.00 0.00 O ATOM 542 CB TYR B 16 0.842 -5.340 -10.305 1.00 0.00 C ATOM 543 CG TYR B 16 -0.467 -5.701 -10.966 1.00 0.00 C ATOM 544 CD1 TYR B 16 -0.876 -7.040 -11.027 1.00 0.00 C ATOM 545 CD2 TYR B 16 -1.270 -4.696 -11.522 1.00 0.00 C ATOM 546 CE1 TYR B 16 -2.089 -7.374 -11.646 1.00 0.00 C ATOM 547 CE2 TYR B 16 -2.483 -5.031 -12.141 1.00 0.00 C ATOM 548 CZ TYR B 16 -2.891 -6.371 -12.202 1.00 0.00 C ATOM 549 OH TYR B 16 -4.082 -6.702 -12.814 1.00 0.00 O ATOM 0 H TYR B 16 0.178 -4.030 -8.302 1.00 0.00 H new ATOM 0 HA TYR B 16 0.230 -6.807 -8.855 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.945 -4.256 -10.248 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.676 -5.709 -10.902 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.257 -7.814 -10.598 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.955 -3.664 -11.474 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.404 -8.406 -11.694 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.102 -4.257 -12.570 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.516 -5.889 -13.146 1.00 0.00 H new ATOM 559 N LEU B 17 3.059 -5.552 -7.905 1.00 0.00 N ATOM 560 CA LEU B 17 4.463 -5.907 -7.560 1.00 0.00 C ATOM 561 C LEU B 17 4.545 -6.308 -6.094 1.00 0.00 C ATOM 562 O LEU B 17 5.502 -6.917 -5.662 1.00 0.00 O ATOM 563 CB LEU B 17 5.366 -4.698 -7.784 1.00 0.00 C ATOM 564 CG LEU B 17 5.271 -4.252 -9.238 1.00 0.00 C ATOM 565 CD1 LEU B 17 5.373 -2.730 -9.302 1.00 0.00 C ATOM 566 CD2 LEU B 17 6.418 -4.879 -10.028 1.00 0.00 C ATOM 0 H LEU B 17 2.748 -4.641 -7.568 1.00 0.00 H new ATOM 0 HA LEU B 17 4.784 -6.736 -8.191 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.071 -3.883 -7.123 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.397 -4.951 -7.537 1.00 0.00 H new ATOM 0 HG LEU B 17 4.320 -4.569 -9.665 1.00 0.00 H new ATOM 0 HD11 LEU B 17 5.306 -2.404 -10.340 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.559 -2.286 -8.729 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.327 -2.411 -8.883 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.357 -4.564 -11.070 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.370 -4.555 -9.607 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.347 -5.965 -9.972 1.00 0.00 H new ATOM 578 N VAL B 18 3.562 -5.958 -5.318 1.00 0.00 N ATOM 579 CA VAL B 18 3.611 -6.309 -3.877 1.00 0.00 C ATOM 580 C VAL B 18 2.832 -7.605 -3.630 1.00 0.00 C ATOM 581 O VAL B 18 3.158 -8.381 -2.755 1.00 0.00 O ATOM 582 CB VAL B 18 3.023 -5.158 -3.044 1.00 0.00 C ATOM 583 CG1 VAL B 18 3.338 -3.823 -3.728 1.00 0.00 C ATOM 584 CG2 VAL B 18 1.502 -5.311 -2.921 1.00 0.00 C ATOM 0 H VAL B 18 2.731 -5.447 -5.617 1.00 0.00 H new ATOM 0 HA VAL B 18 4.647 -6.465 -3.576 1.00 0.00 H new ATOM 0 HB VAL B 18 3.466 -5.183 -2.048 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.922 -3.005 -3.139 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.418 -3.701 -3.807 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.898 -3.812 -4.725 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.100 -4.489 -2.329 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.053 -5.296 -3.914 1.00 0.00 H new ATOM 0 HG23 VAL B 18 1.270 -6.257 -2.433 1.00 0.00 H new ATOM 594 N CYS B 19 1.806 -7.837 -4.397 1.00 0.00 N ATOM 595 CA CYS B 19 1.001 -9.078 -4.214 1.00 0.00 C ATOM 596 C CYS B 19 0.949 -9.852 -5.530 1.00 0.00 C ATOM 597 O CYS B 19 0.948 -11.066 -5.553 1.00 0.00 O ATOM 598 CB CYS B 19 -0.422 -8.709 -3.783 1.00 0.00 C ATOM 599 SG CYS B 19 -0.972 -9.830 -2.472 1.00 0.00 S ATOM 0 H CYS B 19 1.488 -7.221 -5.145 1.00 0.00 H new ATOM 0 HA CYS B 19 1.463 -9.698 -3.446 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.449 -7.678 -3.429 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -1.098 -8.771 -4.636 1.00 0.00 H new ATOM 604 N GLY B 20 0.905 -9.151 -6.624 1.00 0.00 N ATOM 605 CA GLY B 20 0.851 -9.832 -7.949 1.00 0.00 C ATOM 606 C GLY B 20 -0.519 -10.485 -8.135 1.00 0.00 C ATOM 607 O GLY B 20 -1.491 -10.098 -7.518 1.00 0.00 O ATOM 0 H GLY B 20 0.904 -8.132 -6.661 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.033 -9.112 -8.747 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.636 -10.585 -8.014 1.00 0.00 H new ATOM 611 N GLU B 21 -0.604 -11.473 -8.984 1.00 0.00 N ATOM 612 CA GLU B 21 -1.912 -12.152 -9.214 1.00 0.00 C ATOM 613 C GLU B 21 -2.379 -12.820 -7.916 1.00 0.00 C ATOM 614 O GLU B 21 -2.027 -12.402 -6.832 1.00 0.00 O ATOM 615 CB GLU B 21 -1.750 -13.214 -10.304 1.00 0.00 C ATOM 616 CG GLU B 21 -1.159 -12.575 -11.562 1.00 0.00 C ATOM 617 CD GLU B 21 -1.653 -13.330 -12.798 1.00 0.00 C ATOM 618 OE1 GLU B 21 -1.063 -14.347 -13.121 1.00 0.00 O ATOM 619 OE2 GLU B 21 -2.613 -12.877 -13.400 1.00 0.00 O ATOM 0 H GLU B 21 0.176 -11.840 -9.529 1.00 0.00 H new ATOM 0 HA GLU B 21 -2.652 -11.416 -9.529 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -1.100 -14.015 -9.951 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -2.716 -13.665 -10.533 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -1.451 -11.527 -11.622 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -0.070 -12.600 -11.518 1.00 0.00 H new ATOM 626 N ARG B 22 -3.176 -13.853 -8.029 1.00 0.00 N ATOM 627 CA ARG B 22 -3.683 -14.569 -6.819 1.00 0.00 C ATOM 628 C ARG B 22 -4.922 -13.853 -6.276 1.00 0.00 C ATOM 629 O ARG B 22 -5.662 -14.398 -5.481 1.00 0.00 O ATOM 630 CB ARG B 22 -2.601 -14.617 -5.737 1.00 0.00 C ATOM 631 CG ARG B 22 -2.707 -15.938 -4.971 1.00 0.00 C ATOM 632 CD ARG B 22 -1.916 -15.837 -3.665 1.00 0.00 C ATOM 633 NE ARG B 22 -2.189 -17.038 -2.825 1.00 0.00 N ATOM 634 CZ ARG B 22 -1.987 -16.993 -1.535 1.00 0.00 C ATOM 635 NH1 ARG B 22 -0.798 -16.723 -1.070 1.00 0.00 N ATOM 636 NH2 ARG B 22 -2.971 -17.220 -0.709 1.00 0.00 N ATOM 0 H ARG B 22 -3.500 -14.234 -8.918 1.00 0.00 H new ATOM 0 HA ARG B 22 -3.946 -15.589 -7.100 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.614 -14.525 -6.190 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.718 -13.777 -5.053 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -3.752 -16.165 -4.759 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -2.321 -16.755 -5.580 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.850 -15.764 -3.878 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.197 -14.932 -3.126 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.534 -17.895 -3.258 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -0.027 -16.547 -1.714 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.640 -16.688 -0.063 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -3.901 -17.433 -1.070 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -2.810 -17.184 0.298 1.00 0.00 H new ATOM 650 N GLY B 23 -5.162 -12.644 -6.703 1.00 0.00 N ATOM 651 CA GLY B 23 -6.364 -11.910 -6.213 1.00 0.00 C ATOM 652 C GLY B 23 -5.947 -10.701 -5.366 1.00 0.00 C ATOM 653 O GLY B 23 -5.184 -10.817 -4.427 1.00 0.00 O ATOM 0 H GLY B 23 -4.581 -12.134 -7.368 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -6.965 -11.578 -7.060 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -6.989 -12.578 -5.621 1.00 0.00 H new ATOM 657 N PHE B 24 -6.459 -9.546 -5.691 1.00 0.00 N ATOM 658 CA PHE B 24 -6.123 -8.316 -4.916 1.00 0.00 C ATOM 659 C PHE B 24 -6.948 -7.150 -5.479 1.00 0.00 C ATOM 660 O PHE B 24 -7.158 -7.063 -6.673 1.00 0.00 O ATOM 661 CB PHE B 24 -4.610 -8.016 -5.036 1.00 0.00 C ATOM 662 CG PHE B 24 -4.336 -7.115 -6.223 1.00 0.00 C ATOM 663 CD1 PHE B 24 -4.683 -5.761 -6.155 1.00 0.00 C ATOM 664 CD2 PHE B 24 -3.748 -7.631 -7.386 1.00 0.00 C ATOM 665 CE1 PHE B 24 -4.449 -4.923 -7.244 1.00 0.00 C ATOM 666 CE2 PHE B 24 -3.512 -6.786 -8.483 1.00 0.00 C ATOM 667 CZ PHE B 24 -3.865 -5.431 -8.410 1.00 0.00 C ATOM 0 H PHE B 24 -7.103 -9.400 -6.469 1.00 0.00 H new ATOM 0 HA PHE B 24 -6.359 -8.457 -3.861 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.255 -7.540 -4.122 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -4.057 -8.949 -5.145 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.133 -5.365 -5.257 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.477 -8.675 -7.439 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.719 -3.879 -7.188 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.059 -7.179 -9.381 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.686 -4.780 -9.253 1.00 0.00 H new ATOM 677 N PHE B 25 -7.400 -6.242 -4.657 1.00 0.00 N ATOM 678 CA PHE B 25 -8.182 -5.095 -5.212 1.00 0.00 C ATOM 679 C PHE B 25 -8.250 -3.938 -4.221 1.00 0.00 C ATOM 680 O PHE B 25 -9.191 -3.171 -4.224 1.00 0.00 O ATOM 681 CB PHE B 25 -9.594 -5.553 -5.601 1.00 0.00 C ATOM 682 CG PHE B 25 -10.463 -5.749 -4.374 1.00 0.00 C ATOM 683 CD1 PHE B 25 -9.887 -5.897 -3.103 1.00 0.00 C ATOM 684 CD2 PHE B 25 -11.856 -5.790 -4.517 1.00 0.00 C ATOM 685 CE1 PHE B 25 -10.705 -6.082 -1.981 1.00 0.00 C ATOM 686 CE2 PHE B 25 -12.673 -5.977 -3.395 1.00 0.00 C ATOM 687 CZ PHE B 25 -12.098 -6.123 -2.127 1.00 0.00 C ATOM 0 H PHE B 25 -7.267 -6.241 -3.646 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.668 -4.738 -6.105 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.051 -4.814 -6.259 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.535 -6.486 -6.161 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.813 -5.868 -2.990 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -12.301 -5.677 -5.495 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.262 -6.193 -1.003 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -13.747 -6.009 -3.508 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.728 -6.267 -1.262 1.00 0.00 H new ATOM 697 N TYR B 26 -7.243 -3.799 -3.404 1.00 0.00 N ATOM 698 CA TYR B 26 -7.205 -2.682 -2.404 1.00 0.00 C ATOM 699 C TYR B 26 -8.620 -2.415 -1.876 1.00 0.00 C ATOM 700 O TYR B 26 -9.501 -3.240 -2.014 1.00 0.00 O ATOM 701 CB TYR B 26 -6.627 -1.417 -3.061 1.00 0.00 C ATOM 702 CG TYR B 26 -6.998 -1.389 -4.522 1.00 0.00 C ATOM 703 CD1 TYR B 26 -6.390 -2.278 -5.419 1.00 0.00 C ATOM 704 CD2 TYR B 26 -7.961 -0.485 -4.979 1.00 0.00 C ATOM 705 CE1 TYR B 26 -6.750 -2.263 -6.770 1.00 0.00 C ATOM 706 CE2 TYR B 26 -8.322 -0.469 -6.330 1.00 0.00 C ATOM 707 CZ TYR B 26 -7.717 -1.358 -7.228 1.00 0.00 C ATOM 708 OH TYR B 26 -8.073 -1.343 -8.562 1.00 0.00 O ATOM 0 H TYR B 26 -6.432 -4.417 -3.383 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.566 -2.963 -1.567 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -7.011 -0.528 -2.561 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.543 -1.401 -2.951 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.644 -2.974 -5.067 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -8.427 0.202 -4.288 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.283 -2.949 -7.461 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -9.068 0.229 -6.681 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.757 -0.657 -8.710 1.00 0.00 H new ATOM 718 N THR B 27 -8.853 -1.284 -1.262 1.00 0.00 N ATOM 719 CA THR B 27 -10.220 -1.006 -0.731 1.00 0.00 C ATOM 720 C THR B 27 -10.409 0.498 -0.533 1.00 0.00 C ATOM 721 O THR B 27 -9.603 1.159 0.088 1.00 0.00 O ATOM 722 CB THR B 27 -10.395 -1.726 0.607 1.00 0.00 C ATOM 723 OG1 THR B 27 -9.418 -1.258 1.527 1.00 0.00 O ATOM 724 CG2 THR B 27 -10.223 -3.228 0.395 1.00 0.00 C ATOM 0 H THR B 27 -8.164 -0.548 -1.107 1.00 0.00 H new ATOM 0 HA THR B 27 -10.964 -1.365 -1.443 1.00 0.00 H new ATOM 0 HB THR B 27 -11.390 -1.526 1.005 1.00 0.00 H new ATOM 0 HG1 THR B 27 -9.182 -0.332 1.310 1.00 0.00 H new ATOM 0 HG21 THR B 27 -10.347 -3.746 1.346 1.00 0.00 H new ATOM 0 HG22 THR B 27 -10.972 -3.584 -0.312 1.00 0.00 H new ATOM 0 HG23 THR B 27 -9.227 -3.428 -0.000 1.00 0.00 H new