USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 331 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 174:sc= -0.0262 (180deg=-0.0641) USER MOD Single : A 5 GLN : amide:sc=-0.00138 X(o=-0.0014,f=-0.44) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 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= 0.662 K(o=0.66,f=-7.2!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0295 K(o=-0.03,f=-2.7!) USER MOD Single : B 1 PHE N :NH3+ 158:sc= 0.276 (180deg=-0.00996) USER MOD Single : B 3 ASN : amide:sc= -0.234 K(o=-0.23,f=-5.2!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 1.03 K(o=1,f=-3.5!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0113 X(o=-0.011,f=-0.011) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.022 -1.078 -2.243 1.00 25.00 N ATOM 2 CA GLY A 1 3.691 -0.450 -1.982 1.00 25.00 C ATOM 3 C GLY A 1 2.814 -0.250 -3.212 1.00 25.00 C ATOM 4 O GLY A 1 1.939 0.548 -3.309 1.00 25.00 O ATOM 0 H1 GLY A 1 5.583 -1.079 -1.367 1.00 25.00 H new ATOM 0 H2 GLY A 1 4.886 -2.056 -2.569 1.00 25.00 H new ATOM 0 H3 GLY A 1 5.524 -0.536 -2.975 1.00 25.00 H new ATOM 0 HA2 GLY A 1 3.150 -1.069 -1.267 1.00 25.00 H new ATOM 0 HA3 GLY A 1 3.851 0.519 -1.509 1.00 25.00 H new ATOM 9 N ILE A 2 3.087 -1.041 -4.227 1.00 25.00 N ATOM 10 CA ILE A 2 2.353 -0.911 -5.473 1.00 25.00 C ATOM 11 C ILE A 2 0.837 -1.001 -5.281 1.00 25.00 C ATOM 12 O ILE A 2 0.095 -0.133 -5.670 1.00 25.00 O ATOM 13 CB ILE A 2 2.808 -1.939 -6.501 1.00 25.00 C ATOM 14 CG1 ILE A 2 4.364 -1.970 -6.554 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.220 -1.560 -7.894 1.00 25.00 C ATOM 16 CD1 ILE A 2 4.949 -3.065 -7.411 1.00 25.00 C ATOM 0 H ILE A 2 3.800 -1.771 -4.219 1.00 25.00 H new ATOM 0 HA ILE A 2 2.579 0.087 -5.847 1.00 25.00 H new ATOM 0 HB ILE A 2 2.451 -2.930 -6.222 1.00 25.00 H new ATOM 0 HG12 ILE A 2 4.720 -1.009 -6.925 1.00 25.00 H new ATOM 0 HG13 ILE A 2 4.745 -2.080 -5.539 1.00 25.00 H new ATOM 0 HG21 ILE A 2 2.541 -2.291 -8.636 1.00 25.00 H new ATOM 0 HG22 ILE A 2 1.131 -1.552 -7.840 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.576 -0.571 -8.182 1.00 25.00 H new ATOM 0 HD11 ILE A 2 6.037 -3.005 -7.385 1.00 25.00 H new ATOM 0 HD12 ILE A 2 4.630 -4.035 -7.030 1.00 25.00 H new ATOM 0 HD13 ILE A 2 4.603 -2.947 -8.438 1.00 25.00 H new ATOM 28 N VAL A 3 0.391 -1.997 -4.543 1.00 25.00 N ATOM 29 CA VAL A 3 -1.030 -2.191 -4.277 1.00 25.00 C ATOM 30 C VAL A 3 -1.509 -1.326 -3.123 1.00 25.00 C ATOM 31 O VAL A 3 -2.696 -1.000 -3.112 1.00 25.00 O ATOM 32 CB VAL A 3 -1.347 -3.693 -3.960 1.00 25.00 C ATOM 33 CG1 VAL A 3 -1.031 -4.561 -5.127 1.00 25.00 C ATOM 34 CG2 VAL A 3 -0.534 -4.182 -2.682 1.00 25.00 C ATOM 0 H VAL A 3 0.996 -2.695 -4.110 1.00 25.00 H new ATOM 0 HA VAL A 3 -1.560 -1.894 -5.182 1.00 25.00 H new ATOM 0 HB VAL A 3 -2.413 -3.771 -3.749 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -1.260 -5.598 -4.882 1.00 25.00 H new ATOM 0 HG12 VAL A 3 -1.629 -4.251 -5.984 1.00 25.00 H new ATOM 0 HG13 VAL A 3 0.027 -4.471 -5.371 1.00 25.00 H new ATOM 0 HG21 VAL A 3 -0.769 -5.227 -2.479 1.00 25.00 H new ATOM 0 HG22 VAL A 3 0.535 -4.080 -2.870 1.00 25.00 H new ATOM 0 HG23 VAL A 3 -0.811 -3.574 -1.820 1.00 25.00 H new ATOM 44 N GLU A 4 -0.594 -0.844 -2.325 1.00 25.00 N ATOM 45 CA GLU A 4 -0.932 0.094 -1.252 1.00 25.00 C ATOM 46 C GLU A 4 -1.360 1.423 -1.880 1.00 25.00 C ATOM 47 O GLU A 4 -2.213 2.087 -1.360 1.00 25.00 O ATOM 48 CB GLU A 4 0.265 0.247 -0.332 1.00 25.00 C ATOM 49 CG GLU A 4 0.615 -1.068 0.419 1.00 25.00 C ATOM 50 CD GLU A 4 1.824 -0.939 1.344 1.00 25.00 C ATOM 51 OE1 GLU A 4 2.822 -1.571 1.183 1.00 25.00 O ATOM 52 OE2 GLU A 4 1.653 -0.113 2.287 1.00 25.00 O ATOM 0 H GLU A 4 0.397 -1.077 -2.386 1.00 25.00 H new ATOM 0 HA GLU A 4 -1.762 -0.275 -0.650 1.00 25.00 H new ATOM 0 HB2 GLU A 4 1.128 0.568 -0.915 1.00 25.00 H new ATOM 0 HB3 GLU A 4 0.061 1.033 0.395 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -0.248 -1.383 1.005 1.00 25.00 H new ATOM 0 HG3 GLU A 4 0.809 -1.854 -0.311 1.00 25.00 H new ATOM 60 N GLN A 5 -0.801 1.759 -3.035 1.00 25.00 N ATOM 61 CA GLN A 5 -1.170 2.988 -3.767 1.00 25.00 C ATOM 62 C GLN A 5 -2.222 2.758 -4.890 1.00 25.00 C ATOM 63 O GLN A 5 -3.001 3.684 -5.180 1.00 25.00 O ATOM 64 CB GLN A 5 0.095 3.539 -4.422 1.00 25.00 C ATOM 65 CG GLN A 5 1.242 3.838 -3.440 1.00 25.00 C ATOM 66 CD GLN A 5 0.846 4.941 -2.490 1.00 25.00 C ATOM 67 OE1 GLN A 5 0.257 5.918 -2.883 1.00 25.00 O ATOM 68 NE2 GLN A 5 1.114 4.752 -1.195 1.00 25.00 N ATOM 0 H GLN A 5 -0.084 1.200 -3.497 1.00 25.00 H new ATOM 0 HA GLN A 5 -1.614 3.672 -3.043 1.00 25.00 H new ATOM 0 HB2 GLN A 5 0.446 2.823 -5.165 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -0.157 4.455 -4.957 1.00 25.00 H new ATOM 0 HG2 GLN A 5 1.492 2.938 -2.878 1.00 25.00 H new ATOM 0 HG3 GLN A 5 2.136 4.128 -3.992 1.00 25.00 H new ATOM 0 HE21 GLN A 5 1.614 3.915 -0.894 1.00 25.00 H new ATOM 0 HE22 GLN A 5 0.819 5.444 -0.507 1.00 25.00 H new ATOM 77 N CYS A 6 -2.281 1.592 -5.471 1.00 25.00 N ATOM 78 CA CYS A 6 -3.146 1.337 -6.644 1.00 25.00 C ATOM 79 C CYS A 6 -4.321 0.345 -6.570 1.00 25.00 C ATOM 80 O CYS A 6 -5.136 0.305 -7.459 1.00 25.00 O ATOM 81 CB CYS A 6 -2.271 0.952 -7.852 1.00 25.00 C ATOM 82 SG CYS A 6 -1.277 2.391 -8.449 1.00 25.00 S ATOM 0 H CYS A 6 -1.744 0.781 -5.165 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.662 2.294 -6.719 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.603 0.136 -7.574 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.904 0.585 -8.660 1.00 25.00 H new ATOM 87 N CYS A 7 -4.468 -0.339 -5.436 1.00 25.00 N ATOM 88 CA CYS A 7 -5.641 -1.213 -5.270 1.00 25.00 C ATOM 89 C CYS A 7 -6.843 -0.314 -4.943 1.00 25.00 C ATOM 90 O CYS A 7 -8.015 -0.693 -5.025 1.00 25.00 O ATOM 91 CB CYS A 7 -5.374 -2.232 -4.143 1.00 25.00 C ATOM 92 SG CYS A 7 -6.461 -3.696 -4.120 1.00 25.00 S ATOM 0 H CYS A 7 -3.823 -0.313 -4.646 1.00 25.00 H new ATOM 0 HA CYS A 7 -5.846 -1.780 -6.178 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -4.341 -2.571 -4.223 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -5.467 -1.719 -3.186 1.00 25.00 H new ATOM 97 N THR A 8 -6.503 0.922 -4.558 1.00 25.00 N ATOM 98 CA THR A 8 -7.411 1.968 -4.158 1.00 25.00 C ATOM 99 C THR A 8 -7.106 3.066 -5.172 1.00 25.00 C ATOM 100 O THR A 8 -6.087 3.023 -5.839 1.00 25.00 O ATOM 101 CB THR A 8 -7.183 2.396 -2.701 1.00 25.00 C ATOM 102 OG1 THR A 8 -8.157 3.345 -2.349 1.00 25.00 O ATOM 103 CG2 THR A 8 -5.787 2.982 -2.450 1.00 25.00 C ATOM 0 H THR A 8 -5.529 1.221 -4.520 1.00 25.00 H new ATOM 0 HA THR A 8 -8.461 1.675 -4.165 1.00 25.00 H new ATOM 0 HB THR A 8 -7.261 1.500 -2.086 1.00 25.00 H new ATOM 0 HG1 THR A 8 -8.021 3.624 -1.419 1.00 25.00 H new ATOM 0 HG21 THR A 8 -5.694 3.263 -1.401 1.00 25.00 H new ATOM 0 HG22 THR A 8 -5.030 2.237 -2.694 1.00 25.00 H new ATOM 0 HG23 THR A 8 -5.644 3.863 -3.076 1.00 25.00 H new ATOM 111 N SER A 9 -8.016 4.021 -5.316 1.00 25.00 N ATOM 112 CA SER A 9 -7.906 5.112 -6.288 1.00 25.00 C ATOM 113 C SER A 9 -7.873 4.549 -7.745 1.00 25.00 C ATOM 114 O SER A 9 -8.342 3.428 -7.963 1.00 25.00 O ATOM 115 CB SER A 9 -6.711 6.015 -5.948 1.00 25.00 C ATOM 116 OG SER A 9 -6.959 6.530 -4.655 1.00 25.00 O ATOM 0 H SER A 9 -8.866 4.064 -4.754 1.00 25.00 H new ATOM 0 HA SER A 9 -8.792 5.744 -6.229 1.00 25.00 H new ATOM 0 HB2 SER A 9 -5.779 5.451 -5.970 1.00 25.00 H new ATOM 0 HB3 SER A 9 -6.613 6.821 -6.675 1.00 25.00 H new ATOM 0 HG SER A 9 -6.220 7.115 -4.389 1.00 25.00 H new ATOM 122 N ILE A 10 -7.392 5.317 -8.737 1.00 25.00 N ATOM 123 CA ILE A 10 -7.382 4.846 -10.114 1.00 25.00 C ATOM 124 C ILE A 10 -5.970 5.015 -10.633 1.00 25.00 C ATOM 125 O ILE A 10 -5.450 6.131 -10.723 1.00 25.00 O ATOM 126 CB ILE A 10 -8.368 5.634 -11.030 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.841 5.587 -10.505 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.272 5.149 -12.539 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.540 4.172 -10.500 1.00 25.00 C ATOM 0 H ILE A 10 -7.011 6.254 -8.605 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.707 3.806 -10.132 1.00 25.00 H new ATOM 0 HB ILE A 10 -8.059 6.679 -10.996 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -9.854 5.978 -9.488 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.442 6.263 -11.113 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -8.972 5.719 -13.150 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -7.258 5.306 -12.908 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.519 4.089 -12.597 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.555 4.269 -10.115 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.573 3.779 -11.516 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -9.975 3.489 -9.865 1.00 25.00 H new ATOM 141 N CYS A 11 -5.360 3.900 -11.035 1.00 25.00 N ATOM 142 CA CYS A 11 -4.033 3.914 -11.632 1.00 25.00 C ATOM 143 C CYS A 11 -4.113 3.388 -13.068 1.00 25.00 C ATOM 144 O CYS A 11 -5.053 2.672 -13.404 1.00 25.00 O ATOM 145 CB CYS A 11 -3.079 3.024 -10.807 1.00 25.00 C ATOM 146 SG CYS A 11 -2.649 3.714 -9.178 1.00 25.00 S ATOM 0 H CYS A 11 -5.772 2.970 -10.955 1.00 25.00 H new ATOM 0 HA CYS A 11 -3.653 4.935 -11.640 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -3.541 2.047 -10.666 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -2.163 2.865 -11.376 1.00 25.00 H new ATOM 151 N SER A 12 -3.150 3.763 -13.876 1.00 25.00 N ATOM 152 CA SER A 12 -3.064 3.275 -15.248 1.00 25.00 C ATOM 153 C SER A 12 -1.625 2.909 -15.458 1.00 25.00 C ATOM 154 O SER A 12 -0.756 3.222 -14.605 1.00 25.00 O ATOM 155 CB SER A 12 -3.486 4.389 -16.201 1.00 25.00 C ATOM 156 OG SER A 12 -4.778 4.881 -15.872 1.00 25.00 O ATOM 0 H SER A 12 -2.406 4.409 -13.612 1.00 25.00 H new ATOM 0 HA SER A 12 -3.714 2.420 -15.431 1.00 25.00 H new ATOM 0 HB2 SER A 12 -2.762 5.202 -16.158 1.00 25.00 H new ATOM 0 HB3 SER A 12 -3.485 4.016 -17.225 1.00 25.00 H new ATOM 0 HG SER A 12 -5.025 5.595 -16.496 1.00 25.00 H new ATOM 162 N LEU A 13 -1.295 2.351 -16.626 1.00 25.00 N ATOM 163 CA LEU A 13 0.082 1.954 -17.094 1.00 25.00 C ATOM 164 C LEU A 13 1.050 3.117 -17.029 1.00 25.00 C ATOM 165 O LEU A 13 2.363 2.938 -16.764 1.00 25.00 O ATOM 166 CB LEU A 13 0.029 1.440 -18.505 1.00 25.00 C ATOM 167 CG LEU A 13 -0.147 -0.069 -18.500 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.536 -0.525 -17.936 1.00 25.00 C ATOM 169 CD2 LEU A 13 0.020 -0.587 -19.923 1.00 25.00 C ATOM 0 H LEU A 13 -2.006 2.143 -17.327 1.00 25.00 H new ATOM 0 HA LEU A 13 0.435 1.168 -16.426 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -0.796 1.909 -19.041 1.00 25.00 H new ATOM 0 HB3 LEU A 13 0.945 1.706 -19.033 1.00 25.00 H new ATOM 0 HG LEU A 13 0.612 -0.485 -17.837 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -1.599 -1.613 -17.959 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -1.643 -0.177 -16.909 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -2.333 -0.102 -18.547 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -0.104 -1.670 -19.933 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -0.731 -0.130 -20.567 1.00 25.00 H new ATOM 0 HD23 LEU A 13 1.015 -0.332 -20.288 1.00 25.00 H new ATOM 181 N TYR A 14 0.615 4.348 -17.122 1.00 25.00 N ATOM 182 CA TYR A 14 1.376 5.571 -16.870 1.00 25.00 C ATOM 183 C TYR A 14 2.042 5.553 -15.490 1.00 25.00 C ATOM 184 O TYR A 14 3.227 5.748 -15.326 1.00 25.00 O ATOM 185 CB TYR A 14 0.455 6.806 -16.937 1.00 25.00 C ATOM 186 CG TYR A 14 1.274 8.045 -16.612 1.00 25.00 C ATOM 187 CD1 TYR A 14 2.316 8.367 -17.436 1.00 25.00 C ATOM 188 CD2 TYR A 14 0.979 8.793 -15.519 1.00 25.00 C ATOM 189 CE1 TYR A 14 3.105 9.448 -17.226 1.00 25.00 C ATOM 190 CE2 TYR A 14 1.802 10.099 -15.210 1.00 25.00 C ATOM 191 CZ TYR A 14 2.917 10.304 -16.206 1.00 25.00 C ATOM 192 OH TYR A 14 3.751 11.332 -16.010 1.00 25.00 O ATOM 0 H TYR A 14 -0.347 4.549 -17.394 1.00 25.00 H new ATOM 0 HA TYR A 14 2.145 5.624 -17.641 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.014 6.895 -17.930 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -0.368 6.702 -16.231 1.00 25.00 H new ATOM 0 HD1 TYR A 14 2.518 7.735 -18.288 1.00 25.00 H new ATOM 0 HD2 TYR A 14 0.178 8.492 -14.860 1.00 25.00 H new ATOM 0 HE1 TYR A 14 3.922 9.631 -17.909 1.00 25.00 H new ATOM 0 HE2 TYR A 14 1.594 10.766 -14.387 1.00 25.00 H new ATOM 0 HH TYR A 14 3.460 11.845 -15.227 1.00 25.00 H new ATOM 202 N GLN A 15 1.236 5.263 -14.430 1.00 25.00 N ATOM 203 CA GLN A 15 1.755 5.181 -13.055 1.00 25.00 C ATOM 204 C GLN A 15 2.486 3.875 -12.821 1.00 25.00 C ATOM 205 O GLN A 15 3.422 3.848 -12.080 1.00 25.00 O ATOM 206 CB GLN A 15 0.602 5.213 -12.067 1.00 25.00 C ATOM 207 CG GLN A 15 -0.080 6.549 -11.938 1.00 25.00 C ATOM 208 CD GLN A 15 -1.343 6.662 -12.738 1.00 25.00 C ATOM 209 OE1 GLN A 15 -1.436 6.188 -13.860 1.00 25.00 O ATOM 210 NE2 GLN A 15 -2.325 7.338 -12.167 1.00 25.00 N ATOM 0 H GLN A 15 0.235 5.085 -14.511 1.00 25.00 H new ATOM 0 HA GLN A 15 2.431 6.025 -12.916 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -0.137 4.471 -12.368 1.00 25.00 H new ATOM 0 HB3 GLN A 15 0.973 4.914 -11.087 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -0.308 6.730 -10.888 1.00 25.00 H new ATOM 0 HG3 GLN A 15 0.610 7.331 -12.254 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -2.205 7.717 -11.228 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -3.203 7.481 -12.666 1.00 25.00 H new ATOM 219 N LEU A 16 2.047 2.828 -13.450 1.00 25.00 N ATOM 220 CA LEU A 16 2.665 1.498 -13.240 1.00 25.00 C ATOM 221 C LEU A 16 4.147 1.501 -13.635 1.00 25.00 C ATOM 222 O LEU A 16 4.966 0.825 -13.000 1.00 25.00 O ATOM 223 CB LEU A 16 1.905 0.401 -14.021 1.00 25.00 C ATOM 224 CG LEU A 16 0.505 0.050 -13.526 1.00 25.00 C ATOM 225 CD1 LEU A 16 0.118 -1.270 -14.175 1.00 25.00 C ATOM 226 CD2 LEU A 16 0.401 -0.100 -12.005 1.00 25.00 C ATOM 0 H LEU A 16 1.272 2.839 -14.113 1.00 25.00 H new ATOM 0 HA LEU A 16 2.597 1.274 -12.175 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.829 0.716 -15.062 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.508 -0.507 -14.006 1.00 25.00 H new ATOM 0 HG LEU A 16 -0.159 0.871 -13.796 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -0.880 -1.558 -13.846 1.00 25.00 H new ATOM 0 HD12 LEU A 16 0.125 -1.158 -15.259 1.00 25.00 H new ATOM 0 HD13 LEU A 16 0.832 -2.041 -13.885 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.625 -0.350 -11.733 1.00 25.00 H new ATOM 0 HD22 LEU A 16 1.068 -0.895 -11.671 1.00 25.00 H new ATOM 0 HD23 LEU A 16 0.685 0.837 -11.527 1.00 25.00 H new ATOM 238 N GLU A 17 4.514 2.319 -14.635 1.00 25.00 N ATOM 239 CA GLU A 17 5.953 2.484 -15.013 1.00 25.00 C ATOM 240 C GLU A 17 6.862 2.938 -13.855 1.00 25.00 C ATOM 241 O GLU A 17 8.074 2.681 -13.864 1.00 25.00 O ATOM 242 CB GLU A 17 6.047 3.495 -16.165 1.00 25.00 C ATOM 243 CG GLU A 17 5.680 2.857 -17.517 1.00 25.00 C ATOM 244 CD GLU A 17 6.805 2.118 -18.138 1.00 25.00 C ATOM 245 OE1 GLU A 17 7.424 2.529 -19.058 1.00 25.00 O ATOM 246 OE2 GLU A 17 6.995 0.952 -17.641 1.00 25.00 O ATOM 0 H GLU A 17 3.862 2.870 -15.193 1.00 25.00 H new ATOM 0 HA GLU A 17 6.315 1.500 -15.310 1.00 25.00 H new ATOM 0 HB2 GLU A 17 5.381 4.335 -15.967 1.00 25.00 H new ATOM 0 HB3 GLU A 17 7.059 3.896 -16.215 1.00 25.00 H new ATOM 0 HG2 GLU A 17 4.841 2.176 -17.374 1.00 25.00 H new ATOM 0 HG3 GLU A 17 5.345 3.637 -18.201 1.00 25.00 H new ATOM 254 N ASN A 18 6.291 3.663 -12.915 1.00 25.00 N ATOM 255 CA ASN A 18 7.075 4.248 -11.857 1.00 25.00 C ATOM 256 C ASN A 18 7.637 3.184 -10.911 1.00 25.00 C ATOM 257 O ASN A 18 8.607 3.469 -10.151 1.00 25.00 O ATOM 258 CB ASN A 18 6.187 5.163 -10.990 1.00 25.00 C ATOM 259 CG ASN A 18 5.572 6.329 -11.752 1.00 25.00 C ATOM 260 OD1 ASN A 18 6.078 6.795 -12.745 1.00 25.00 O ATOM 261 ND2 ASN A 18 4.507 6.852 -11.230 1.00 25.00 N ATOM 0 H ASN A 18 5.291 3.858 -12.865 1.00 25.00 H new ATOM 0 HA ASN A 18 7.886 4.795 -12.338 1.00 25.00 H new ATOM 0 HB2 ASN A 18 5.387 4.566 -10.551 1.00 25.00 H new ATOM 0 HB3 ASN A 18 6.782 5.555 -10.165 1.00 25.00 H new ATOM 0 HD21 ASN A 18 4.080 7.673 -11.658 1.00 25.00 H new ATOM 0 HD22 ASN A 18 4.096 6.442 -10.391 1.00 25.00 H new ATOM 268 N TYR A 19 7.091 1.948 -10.936 1.00 25.00 N ATOM 269 CA TYR A 19 7.519 0.844 -10.068 1.00 25.00 C ATOM 270 C TYR A 19 8.561 -0.036 -10.766 1.00 25.00 C ATOM 271 O TYR A 19 8.973 -1.061 -10.240 1.00 25.00 O ATOM 272 CB TYR A 19 6.233 0.041 -9.655 1.00 25.00 C ATOM 273 CG TYR A 19 5.219 0.899 -8.921 1.00 25.00 C ATOM 274 CD1 TYR A 19 5.461 1.294 -7.587 1.00 25.00 C ATOM 275 CD2 TYR A 19 4.029 1.318 -9.534 1.00 25.00 C ATOM 276 CE1 TYR A 19 4.533 2.103 -6.890 1.00 25.00 C ATOM 277 CE2 TYR A 19 3.150 2.175 -8.871 1.00 25.00 C ATOM 278 CZ TYR A 19 3.396 2.572 -7.543 1.00 25.00 C ATOM 279 OH TYR A 19 2.494 3.427 -6.930 1.00 25.00 O ATOM 0 H TYR A 19 6.333 1.693 -11.569 1.00 25.00 H new ATOM 0 HA TYR A 19 8.010 1.225 -9.172 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.769 -0.379 -10.548 1.00 25.00 H new ATOM 0 HB3 TYR A 19 6.521 -0.797 -9.021 1.00 25.00 H new ATOM 0 HD1 TYR A 19 6.366 0.974 -7.092 1.00 25.00 H new ATOM 0 HD2 TYR A 19 3.791 0.974 -10.530 1.00 25.00 H new ATOM 0 HE1 TYR A 19 4.706 2.356 -5.854 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.271 2.538 -9.382 1.00 25.00 H new ATOM 0 HH TYR A 19 1.769 3.639 -7.554 1.00 25.00 H new ATOM 289 N CYS A 20 8.992 0.377 -11.975 1.00 25.00 N ATOM 290 CA CYS A 20 10.076 -0.334 -12.666 1.00 25.00 C ATOM 291 C CYS A 20 11.446 0.098 -12.092 1.00 25.00 C ATOM 292 O CYS A 20 12.506 -0.304 -12.550 1.00 25.00 O ATOM 293 CB CYS A 20 10.033 -0.004 -14.190 1.00 25.00 C ATOM 294 SG CYS A 20 8.570 -0.782 -15.000 1.00 25.00 S ATOM 0 H CYS A 20 8.615 1.179 -12.479 1.00 25.00 H new ATOM 0 HA CYS A 20 9.944 -1.406 -12.517 1.00 25.00 H new ATOM 0 HB2 CYS A 20 9.998 1.076 -14.330 1.00 25.00 H new ATOM 0 HB3 CYS A 20 10.947 -0.358 -14.667 1.00 25.00 H new ATOM 299 N ASN A 21 11.400 0.953 -11.035 1.00 25.00 N ATOM 300 CA ASN A 21 12.597 1.366 -10.314 1.00 25.00 C ATOM 301 C ASN A 21 13.210 0.135 -9.572 1.00 25.00 C ATOM 302 O ASN A 21 12.621 -0.871 -9.220 1.00 25.00 O ATOM 303 CB ASN A 21 12.326 2.520 -9.320 1.00 25.00 C ATOM 304 CG ASN A 21 11.342 2.173 -8.191 1.00 25.00 C ATOM 305 OD1 ASN A 21 10.354 1.499 -8.316 1.00 25.00 O ATOM 306 ND2 ASN A 21 11.590 2.736 -7.015 1.00 25.00 N ATOM 307 OXT ASN A 21 14.476 0.284 -9.275 1.00 25.00 O ATOM 0 H ASN A 21 10.537 1.361 -10.676 1.00 25.00 H new ATOM 0 HA ASN A 21 13.308 1.749 -11.046 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.272 2.830 -8.877 1.00 25.00 H new ATOM 0 HB3 ASN A 21 11.937 3.375 -9.873 1.00 25.00 H new ATOM 0 HD21 ASN A 21 10.947 2.594 -6.236 1.00 25.00 H new ATOM 0 HD22 ASN A 21 12.423 3.311 -6.890 1.00 25.00 H new ATOM 316 N PHE B 1 -5.447 -2.096 -19.374 1.00 25.00 N ATOM 317 CA PHE B 1 -5.678 -0.939 -20.236 1.00 25.00 C ATOM 318 C PHE B 1 -6.962 -0.163 -19.992 1.00 25.00 C ATOM 319 O PHE B 1 -7.497 0.557 -20.798 1.00 25.00 O ATOM 320 CB PHE B 1 -5.584 -1.320 -21.717 1.00 25.00 C ATOM 321 CG PHE B 1 -4.467 -2.218 -22.113 1.00 25.00 C ATOM 322 CD1 PHE B 1 -3.171 -1.765 -21.997 1.00 25.00 C ATOM 323 CD2 PHE B 1 -4.695 -3.504 -22.636 1.00 25.00 C ATOM 324 CE1 PHE B 1 -2.102 -2.613 -22.370 1.00 25.00 C ATOM 325 CE2 PHE B 1 -3.656 -4.323 -23.011 1.00 25.00 C ATOM 326 CZ PHE B 1 -2.354 -3.901 -22.878 1.00 25.00 C ATOM 0 H1 PHE B 1 -4.782 -2.747 -19.838 1.00 25.00 H new ATOM 0 H2 PHE B 1 -5.046 -1.779 -18.468 1.00 25.00 H new ATOM 0 H3 PHE B 1 -6.348 -2.586 -19.202 1.00 25.00 H new ATOM 0 HA PHE B 1 -4.874 -0.258 -19.958 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -6.521 -1.798 -22.004 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -5.503 -0.402 -22.299 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -2.973 -0.771 -21.624 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -5.710 -3.856 -22.746 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -1.084 -2.269 -22.264 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -3.864 -5.304 -23.412 1.00 25.00 H new ATOM 0 HZ PHE B 1 -1.537 -4.549 -23.159 1.00 25.00 H new ATOM 337 N VAL B 2 -7.559 -0.467 -18.854 1.00 25.00 N ATOM 338 CA VAL B 2 -8.891 0.020 -18.474 1.00 25.00 C ATOM 339 C VAL B 2 -8.813 0.783 -17.171 1.00 25.00 C ATOM 340 O VAL B 2 -8.167 0.346 -16.233 1.00 25.00 O ATOM 341 CB VAL B 2 -9.840 -1.164 -18.292 1.00 25.00 C ATOM 342 CG1 VAL B 2 -11.287 -0.687 -18.046 1.00 25.00 C ATOM 343 CG2 VAL B 2 -9.777 -2.108 -19.513 1.00 25.00 C ATOM 0 H VAL B 2 -7.132 -1.069 -18.150 1.00 25.00 H new ATOM 0 HA VAL B 2 -9.260 0.677 -19.262 1.00 25.00 H new ATOM 0 HB VAL B 2 -9.516 -1.719 -17.411 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -11.939 -1.552 -17.920 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -11.320 -0.074 -17.145 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -11.626 -0.098 -18.898 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -10.460 -2.944 -19.362 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -10.065 -1.561 -20.411 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -8.761 -2.486 -19.629 1.00 25.00 H new ATOM 353 N ASN B 3 -9.333 2.009 -17.155 1.00 25.00 N ATOM 354 CA ASN B 3 -9.270 2.898 -15.975 1.00 25.00 C ATOM 355 C ASN B 3 -10.124 2.377 -14.767 1.00 25.00 C ATOM 356 O ASN B 3 -11.334 2.616 -14.708 1.00 25.00 O ATOM 357 CB ASN B 3 -9.720 4.310 -16.377 1.00 25.00 C ATOM 358 CG ASN B 3 -11.118 4.344 -16.943 1.00 25.00 C ATOM 359 OD1 ASN B 3 -11.531 3.492 -17.729 1.00 25.00 O ATOM 360 ND2 ASN B 3 -11.854 5.349 -16.571 1.00 25.00 N ATOM 0 H ASN B 3 -9.812 2.423 -17.955 1.00 25.00 H new ATOM 0 HA ASN B 3 -8.235 2.914 -15.634 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -9.671 4.963 -15.506 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -9.025 4.711 -17.115 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -12.803 5.448 -16.932 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -11.483 6.039 -15.918 1.00 25.00 H new ATOM 367 N GLN B 4 -9.443 1.705 -13.842 1.00 25.00 N ATOM 368 CA GLN B 4 -10.105 1.090 -12.703 1.00 25.00 C ATOM 369 C GLN B 4 -9.089 0.893 -11.523 1.00 25.00 C ATOM 370 O GLN B 4 -7.944 1.355 -11.591 1.00 25.00 O ATOM 371 CB GLN B 4 -10.679 -0.292 -13.156 1.00 25.00 C ATOM 372 CG GLN B 4 -12.192 -0.300 -13.263 1.00 25.00 C ATOM 373 CD GLN B 4 -12.732 -1.463 -14.080 1.00 25.00 C ATOM 374 OE1 GLN B 4 -12.509 -2.599 -13.762 1.00 25.00 O ATOM 375 NE2 GLN B 4 -13.486 -1.174 -15.087 1.00 25.00 N ATOM 0 H GLN B 4 -8.432 1.574 -13.862 1.00 25.00 H new ATOM 0 HA GLN B 4 -10.912 1.733 -12.351 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -10.251 -0.558 -14.122 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -10.366 -1.059 -12.447 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -12.620 -0.339 -12.261 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -12.522 0.636 -13.714 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -13.657 -0.199 -15.333 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -13.911 -1.921 -15.637 1.00 25.00 H new ATOM 384 N HIS B 5 -9.574 0.279 -10.464 1.00 25.00 N ATOM 385 CA HIS B 5 -8.750 0.027 -9.274 1.00 25.00 C ATOM 386 C HIS B 5 -7.858 -1.185 -9.491 1.00 25.00 C ATOM 387 O HIS B 5 -8.217 -2.266 -9.096 1.00 25.00 O ATOM 388 CB HIS B 5 -9.631 -0.081 -8.015 1.00 25.00 C ATOM 389 CG HIS B 5 -10.810 0.829 -8.008 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.745 2.143 -7.652 1.00 25.00 N ATOM 391 CD2 HIS B 5 -12.118 0.597 -8.300 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.984 2.681 -7.709 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.811 1.771 -8.136 1.00 25.00 N ATOM 0 H HIS B 5 -10.534 -0.059 -10.392 1.00 25.00 H new ATOM 0 HA HIS B 5 -8.085 0.875 -9.109 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -9.980 -1.109 -7.918 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -9.019 0.131 -7.139 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.896 2.641 -7.385 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.539 -0.349 -8.608 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -12.244 3.695 -7.445 1.00 25.00 H new ATOM 402 N LEU B 6 -6.772 -1.036 -10.208 1.00 25.00 N ATOM 403 CA LEU B 6 -5.896 -2.144 -10.574 1.00 25.00 C ATOM 404 C LEU B 6 -5.349 -2.860 -9.379 1.00 25.00 C ATOM 405 O LEU B 6 -4.523 -2.329 -8.652 1.00 25.00 O ATOM 406 CB LEU B 6 -4.753 -1.693 -11.503 1.00 25.00 C ATOM 407 CG LEU B 6 -5.168 -1.230 -12.911 1.00 25.00 C ATOM 408 CD1 LEU B 6 -3.892 -0.606 -13.601 1.00 25.00 C ATOM 409 CD2 LEU B 6 -5.695 -2.381 -13.740 1.00 25.00 C ATOM 0 H LEU B 6 -6.459 -0.133 -10.564 1.00 25.00 H new ATOM 0 HA LEU B 6 -6.520 -2.850 -11.123 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -4.218 -0.877 -11.017 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -4.049 -2.519 -11.607 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.971 -0.497 -12.834 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -4.150 -0.266 -14.604 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -3.536 0.239 -13.012 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -3.107 -1.360 -13.664 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.979 -2.018 -14.728 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.920 -3.141 -13.841 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -6.566 -2.814 -13.249 1.00 25.00 H new ATOM 421 N CYS B 7 -5.792 -4.093 -9.222 1.00 25.00 N ATOM 422 CA CYS B 7 -5.312 -4.900 -8.114 1.00 25.00 C ATOM 423 C CYS B 7 -5.154 -6.356 -8.566 1.00 25.00 C ATOM 424 O CYS B 7 -5.518 -6.681 -9.716 1.00 25.00 O ATOM 425 CB CYS B 7 -6.316 -4.756 -6.951 1.00 25.00 C ATOM 426 SG CYS B 7 -5.551 -5.072 -5.322 1.00 25.00 S ATOM 0 H CYS B 7 -6.469 -4.551 -9.832 1.00 25.00 H new ATOM 0 HA CYS B 7 -4.332 -4.564 -7.775 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -6.738 -3.751 -6.962 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -7.143 -5.450 -7.101 1.00 25.00 H new ATOM 444 N SER B 9 -4.334 -10.103 -9.871 1.00 25.00 N ATOM 445 CA SER B 9 -3.774 -10.554 -11.166 1.00 25.00 C ATOM 446 C SER B 9 -3.698 -9.464 -12.189 1.00 25.00 C ATOM 447 O SER B 9 -2.782 -9.395 -12.989 1.00 25.00 O ATOM 448 CB SER B 9 -4.576 -11.732 -11.716 1.00 25.00 C ATOM 449 OG SER B 9 -4.024 -12.155 -12.964 1.00 25.00 O ATOM 0 HA SER B 9 -2.750 -10.868 -10.963 1.00 25.00 H new ATOM 0 HB2 SER B 9 -4.562 -12.557 -11.004 1.00 25.00 H new ATOM 0 HB3 SER B 9 -5.619 -11.443 -11.849 1.00 25.00 H new ATOM 0 HG SER B 9 -4.541 -12.911 -13.311 1.00 25.00 H new ATOM 455 N HIS B 10 -4.676 -8.588 -12.166 1.00 25.00 N ATOM 456 CA HIS B 10 -4.752 -7.555 -13.205 1.00 25.00 C ATOM 457 C HIS B 10 -3.601 -6.596 -13.081 1.00 25.00 C ATOM 458 O HIS B 10 -3.013 -6.185 -14.080 1.00 25.00 O ATOM 459 CB HIS B 10 -6.074 -6.798 -13.088 1.00 25.00 C ATOM 460 CG HIS B 10 -7.279 -7.707 -13.105 1.00 25.00 C ATOM 461 ND1 HIS B 10 -7.482 -8.713 -14.074 1.00 25.00 N ATOM 462 CD2 HIS B 10 -8.381 -7.814 -12.264 1.00 25.00 C ATOM 463 CE1 HIS B 10 -8.637 -9.328 -13.819 1.00 25.00 C ATOM 464 NE2 HIS B 10 -9.167 -8.833 -12.718 1.00 25.00 N ATOM 0 H HIS B 10 -5.417 -8.558 -11.466 1.00 25.00 H new ATOM 0 HA HIS B 10 -4.698 -8.038 -14.181 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -6.075 -6.220 -12.164 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -6.152 -6.085 -13.909 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -8.581 -7.197 -11.400 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -9.072 -10.112 -14.422 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -10.027 -9.159 -12.276 1.00 25.00 H new ATOM 473 N LEU B 11 -3.296 -6.236 -11.835 1.00 25.00 N ATOM 474 CA LEU B 11 -2.228 -5.354 -11.536 1.00 25.00 C ATOM 475 C LEU B 11 -0.902 -5.980 -11.926 1.00 25.00 C ATOM 476 O LEU B 11 -0.051 -5.348 -12.522 1.00 25.00 O ATOM 477 CB LEU B 11 -2.217 -4.969 -10.013 1.00 25.00 C ATOM 478 CG LEU B 11 -1.154 -4.057 -9.341 1.00 25.00 C ATOM 479 CD1 LEU B 11 0.174 -4.834 -9.153 1.00 25.00 C ATOM 480 CD2 LEU B 11 -0.872 -2.758 -10.123 1.00 25.00 C ATOM 0 H LEU B 11 -3.804 -6.565 -11.014 1.00 25.00 H new ATOM 0 HA LEU B 11 -2.375 -4.442 -12.115 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -3.182 -4.504 -9.813 1.00 25.00 H new ATOM 0 HB3 LEU B 11 -2.196 -5.911 -9.464 1.00 25.00 H new ATOM 0 HG LEU B 11 -1.572 -3.767 -8.377 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.912 -4.185 -8.681 1.00 25.00 H new ATOM 0 HD12 LEU B 11 -0.000 -5.705 -8.521 1.00 25.00 H new ATOM 0 HD13 LEU B 11 0.546 -5.160 -10.125 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -0.120 -2.171 -9.595 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -0.505 -3.005 -11.119 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.791 -2.178 -10.208 1.00 25.00 H new ATOM 492 N VAL B 12 -0.748 -7.253 -11.592 1.00 25.00 N ATOM 493 CA VAL B 12 0.474 -8.000 -11.886 1.00 25.00 C ATOM 494 C VAL B 12 0.745 -8.136 -13.381 1.00 25.00 C ATOM 495 O VAL B 12 1.849 -7.872 -13.850 1.00 25.00 O ATOM 496 CB VAL B 12 0.421 -9.420 -11.180 1.00 25.00 C ATOM 497 CG1 VAL B 12 1.654 -10.275 -11.506 1.00 25.00 C ATOM 498 CG2 VAL B 12 0.290 -9.266 -9.674 1.00 25.00 C ATOM 0 H VAL B 12 -1.462 -7.799 -11.111 1.00 25.00 H new ATOM 0 HA VAL B 12 1.310 -7.428 -11.482 1.00 25.00 H new ATOM 0 HB VAL B 12 -0.457 -9.934 -11.571 1.00 25.00 H new ATOM 0 HG11 VAL B 12 1.573 -11.237 -11.001 1.00 25.00 H new ATOM 0 HG12 VAL B 12 1.712 -10.434 -12.583 1.00 25.00 H new ATOM 0 HG13 VAL B 12 2.553 -9.761 -11.166 1.00 25.00 H new ATOM 0 HG21 VAL B 12 0.255 -10.251 -9.209 1.00 25.00 H new ATOM 0 HG22 VAL B 12 1.147 -8.713 -9.289 1.00 25.00 H new ATOM 0 HG23 VAL B 12 -0.626 -8.723 -9.442 1.00 25.00 H new ATOM 508 N GLU B 13 -0.286 -8.501 -14.139 1.00 25.00 N ATOM 509 CA GLU B 13 -0.162 -8.620 -15.581 1.00 25.00 C ATOM 510 C GLU B 13 0.130 -7.279 -16.224 1.00 25.00 C ATOM 511 O GLU B 13 0.936 -7.180 -17.140 1.00 25.00 O ATOM 512 CB GLU B 13 -1.447 -9.225 -16.165 1.00 25.00 C ATOM 513 CG GLU B 13 -1.332 -9.694 -17.607 1.00 25.00 C ATOM 514 CD GLU B 13 -2.665 -10.153 -18.166 1.00 25.00 C ATOM 515 OE1 GLU B 13 -3.649 -10.240 -17.510 1.00 25.00 O ATOM 516 OE2 GLU B 13 -2.632 -10.420 -19.403 1.00 25.00 O ATOM 0 H GLU B 13 -1.214 -8.718 -13.775 1.00 25.00 H new ATOM 0 HA GLU B 13 0.678 -9.280 -15.798 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.748 -10.070 -15.546 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.243 -8.483 -16.101 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -0.942 -8.883 -18.222 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.614 -10.512 -17.665 1.00 25.00 H new ATOM 524 N ALA B 14 -0.571 -6.239 -15.799 1.00 25.00 N ATOM 525 CA ALA B 14 -0.371 -4.914 -16.367 1.00 25.00 C ATOM 526 C ALA B 14 1.061 -4.403 -16.143 1.00 25.00 C ATOM 527 O ALA B 14 1.715 -3.948 -17.043 1.00 25.00 O ATOM 528 CB ALA B 14 -1.408 -3.977 -15.812 1.00 25.00 C ATOM 0 H ALA B 14 -1.280 -6.286 -15.067 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.496 -4.968 -17.448 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.263 -2.983 -16.234 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -2.402 -4.340 -16.072 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -1.311 -3.928 -14.727 1.00 25.00 H new ATOM 534 N LEU B 15 1.536 -4.520 -14.905 1.00 25.00 N ATOM 535 CA LEU B 15 2.900 -4.117 -14.570 1.00 25.00 C ATOM 536 C LEU B 15 3.906 -4.963 -15.437 1.00 25.00 C ATOM 537 O LEU B 15 4.849 -4.382 -15.977 1.00 25.00 O ATOM 538 CB LEU B 15 3.119 -4.307 -13.061 1.00 25.00 C ATOM 539 CG LEU B 15 4.526 -4.005 -12.516 1.00 25.00 C ATOM 540 CD1 LEU B 15 4.818 -2.486 -12.641 1.00 25.00 C ATOM 541 CD2 LEU B 15 4.643 -4.462 -11.053 1.00 25.00 C ATOM 0 H LEU B 15 0.999 -4.889 -14.120 1.00 25.00 H new ATOM 0 HA LEU B 15 3.071 -3.065 -14.797 1.00 25.00 H new ATOM 0 HB2 LEU B 15 2.408 -3.672 -12.533 1.00 25.00 H new ATOM 0 HB3 LEU B 15 2.873 -5.339 -12.810 1.00 25.00 H new ATOM 0 HG LEU B 15 5.263 -4.555 -13.102 1.00 25.00 H new ATOM 0 HD11 LEU B 15 5.815 -2.274 -12.254 1.00 25.00 H new ATOM 0 HD12 LEU B 15 4.765 -2.190 -13.689 1.00 25.00 H new ATOM 0 HD13 LEU B 15 4.080 -1.925 -12.068 1.00 25.00 H new ATOM 0 HD21 LEU B 15 5.644 -4.242 -10.682 1.00 25.00 H new ATOM 0 HD22 LEU B 15 3.907 -3.934 -10.447 1.00 25.00 H new ATOM 0 HD23 LEU B 15 4.461 -5.535 -10.991 1.00 25.00 H new ATOM 553 N TYR B 16 3.695 -6.290 -15.552 1.00 25.00 N ATOM 554 CA TYR B 16 4.576 -7.131 -16.368 1.00 25.00 C ATOM 555 C TYR B 16 4.571 -6.661 -17.822 1.00 25.00 C ATOM 556 O TYR B 16 5.627 -6.553 -18.453 1.00 25.00 O ATOM 557 CB TYR B 16 4.177 -8.590 -16.244 1.00 25.00 C ATOM 558 CG TYR B 16 5.116 -9.544 -16.985 1.00 25.00 C ATOM 559 CD1 TYR B 16 6.419 -9.837 -16.488 1.00 25.00 C ATOM 560 CD2 TYR B 16 4.678 -10.231 -18.160 1.00 25.00 C ATOM 561 CE1 TYR B 16 7.251 -10.752 -17.141 1.00 25.00 C ATOM 562 CE2 TYR B 16 5.526 -11.140 -18.821 1.00 25.00 C ATOM 563 CZ TYR B 16 6.799 -11.382 -18.317 1.00 25.00 C ATOM 564 OH TYR B 16 7.654 -12.254 -18.950 1.00 25.00 O ATOM 0 H TYR B 16 2.933 -6.791 -15.095 1.00 25.00 H new ATOM 0 HA TYR B 16 5.597 -7.037 -15.999 1.00 25.00 H new ATOM 0 HB2 TYR B 16 4.152 -8.863 -15.189 1.00 25.00 H new ATOM 0 HB3 TYR B 16 3.165 -8.716 -16.630 1.00 25.00 H new ATOM 0 HD1 TYR B 16 6.770 -9.345 -15.593 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.685 -10.051 -18.545 1.00 25.00 H new ATOM 0 HE1 TYR B 16 8.232 -10.974 -16.747 1.00 25.00 H new ATOM 0 HE2 TYR B 16 5.190 -11.646 -19.714 1.00 25.00 H new ATOM 0 HH TYR B 16 7.217 -12.620 -19.747 1.00 25.00 H new ATOM 574 N LEU B 17 3.413 -6.317 -18.340 1.00 25.00 N ATOM 575 CA LEU B 17 3.322 -5.891 -19.740 1.00 25.00 C ATOM 576 C LEU B 17 4.078 -4.572 -19.966 1.00 25.00 C ATOM 577 O LEU B 17 4.762 -4.414 -20.997 1.00 25.00 O ATOM 578 CB LEU B 17 1.878 -5.711 -20.188 1.00 25.00 C ATOM 579 CG LEU B 17 1.164 -7.055 -20.419 1.00 25.00 C ATOM 580 CD1 LEU B 17 -0.304 -6.793 -20.774 1.00 25.00 C ATOM 581 CD2 LEU B 17 1.811 -7.878 -21.542 1.00 25.00 C ATOM 0 H LEU B 17 2.528 -6.319 -17.832 1.00 25.00 H new ATOM 0 HA LEU B 17 3.778 -6.684 -20.333 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.335 -5.139 -19.435 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.856 -5.128 -21.109 1.00 25.00 H new ATOM 0 HG LEU B 17 1.246 -7.631 -19.497 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -0.814 -7.742 -20.939 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -0.787 -6.259 -19.955 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -0.357 -6.191 -21.681 1.00 25.00 H new ATOM 0 HD21 LEU B 17 1.269 -8.816 -21.664 1.00 25.00 H new ATOM 0 HD22 LEU B 17 1.774 -7.314 -22.474 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.849 -8.089 -21.286 1.00 25.00 H new ATOM 593 N VAL B 18 3.881 -3.585 -19.109 1.00 25.00 N ATOM 594 CA VAL B 18 4.494 -2.266 -19.372 1.00 25.00 C ATOM 595 C VAL B 18 5.972 -2.258 -19.074 1.00 25.00 C ATOM 596 O VAL B 18 6.742 -1.672 -19.798 1.00 25.00 O ATOM 597 CB VAL B 18 3.749 -1.099 -18.650 1.00 25.00 C ATOM 598 CG1 VAL B 18 3.961 -1.077 -17.087 1.00 25.00 C ATOM 599 CG2 VAL B 18 4.052 0.226 -19.323 1.00 25.00 C ATOM 0 H VAL B 18 3.327 -3.650 -18.255 1.00 25.00 H new ATOM 0 HA VAL B 18 4.381 -2.088 -20.441 1.00 25.00 H new ATOM 0 HB VAL B 18 2.681 -1.284 -18.762 1.00 25.00 H new ATOM 0 HG11 VAL B 18 3.413 -0.239 -16.657 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.594 -2.009 -16.657 1.00 25.00 H new ATOM 0 HG13 VAL B 18 5.023 -0.968 -16.865 1.00 25.00 H new ATOM 0 HG21 VAL B 18 3.524 1.026 -18.805 1.00 25.00 H new ATOM 0 HG22 VAL B 18 5.125 0.416 -19.286 1.00 25.00 H new ATOM 0 HG23 VAL B 18 3.726 0.189 -20.362 1.00 25.00 H new ATOM 609 N CYS B 19 6.367 -2.972 -18.022 1.00 25.00 N ATOM 610 CA CYS B 19 7.740 -3.070 -17.652 1.00 25.00 C ATOM 611 C CYS B 19 8.527 -4.041 -18.528 1.00 25.00 C ATOM 612 O CYS B 19 9.751 -3.992 -18.626 1.00 25.00 O ATOM 613 CB CYS B 19 7.886 -3.520 -16.215 1.00 25.00 C ATOM 614 SG CYS B 19 9.204 -2.691 -15.275 1.00 25.00 S ATOM 0 H CYS B 19 5.731 -3.490 -17.416 1.00 25.00 H new ATOM 0 HA CYS B 19 8.147 -2.068 -17.787 1.00 25.00 H new ATOM 0 HB2 CYS B 19 6.938 -3.357 -15.702 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.074 -4.594 -16.204 1.00 25.00 H new ATOM 619 N GLY B 20 7.811 -4.940 -19.162 1.00 25.00 N ATOM 620 CA GLY B 20 8.439 -5.920 -20.033 1.00 25.00 C ATOM 621 C GLY B 20 8.931 -7.149 -19.254 1.00 25.00 C ATOM 622 O GLY B 20 8.888 -7.208 -18.019 1.00 25.00 O ATOM 0 H GLY B 20 6.796 -5.018 -19.095 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.728 -6.235 -20.796 1.00 25.00 H new ATOM 0 HA3 GLY B 20 9.280 -5.459 -20.551 1.00 25.00 H new ATOM 626 N GLU B 21 9.448 -8.125 -19.994 1.00 25.00 N ATOM 627 CA GLU B 21 10.006 -9.361 -19.381 1.00 25.00 C ATOM 628 C GLU B 21 11.302 -9.093 -18.659 1.00 25.00 C ATOM 629 O GLU B 21 11.896 -10.036 -18.139 1.00 25.00 O ATOM 630 CB GLU B 21 10.177 -10.431 -20.460 1.00 25.00 C ATOM 631 CG GLU B 21 11.289 -10.150 -21.463 1.00 25.00 C ATOM 632 CD GLU B 21 11.241 -11.097 -22.645 1.00 25.00 C ATOM 633 OE1 GLU B 21 11.766 -12.144 -22.686 1.00 25.00 O ATOM 634 OE2 GLU B 21 10.496 -10.692 -23.630 1.00 25.00 O ATOM 0 H GLU B 21 9.500 -8.100 -21.012 1.00 25.00 H new ATOM 0 HA GLU B 21 9.304 -9.724 -18.630 1.00 25.00 H new ATOM 0 HB2 GLU B 21 10.375 -11.387 -19.976 1.00 25.00 H new ATOM 0 HB3 GLU B 21 9.236 -10.536 -21.001 1.00 25.00 H new ATOM 0 HG2 GLU B 21 11.206 -9.123 -21.818 1.00 25.00 H new ATOM 0 HG3 GLU B 21 12.255 -10.238 -20.967 1.00 25.00 H new ATOM 642 N ARG B 22 11.665 -7.803 -18.532 1.00 25.00 N ATOM 643 CA ARG B 22 12.844 -7.390 -17.805 1.00 25.00 C ATOM 644 C ARG B 22 12.567 -7.722 -16.306 1.00 25.00 C ATOM 645 O ARG B 22 13.450 -8.154 -15.574 1.00 25.00 O ATOM 646 CB ARG B 22 13.034 -5.865 -17.888 1.00 25.00 C ATOM 647 CG ARG B 22 13.033 -5.221 -19.330 1.00 25.00 C ATOM 648 CD ARG B 22 14.004 -5.885 -20.318 1.00 25.00 C ATOM 649 NE ARG B 22 14.100 -5.171 -21.593 1.00 25.00 N ATOM 650 CZ ARG B 22 14.784 -5.571 -22.642 1.00 25.00 C ATOM 651 NH1 ARG B 22 15.389 -6.728 -22.670 1.00 25.00 N ATOM 652 NH2 ARG B 22 14.830 -4.848 -23.704 1.00 25.00 N ATOM 0 H ARG B 22 11.138 -7.029 -18.937 1.00 25.00 H new ATOM 0 HA ARG B 22 13.723 -7.888 -18.213 1.00 25.00 H new ATOM 0 HB2 ARG B 22 12.243 -5.393 -17.305 1.00 25.00 H new ATOM 0 HB3 ARG B 22 13.979 -5.614 -17.405 1.00 25.00 H new ATOM 0 HG2 ARG B 22 12.024 -5.274 -19.739 1.00 25.00 H new ATOM 0 HG3 ARG B 22 13.286 -4.164 -19.244 1.00 25.00 H new ATOM 0 HD2 ARG B 22 14.993 -5.941 -19.864 1.00 25.00 H new ATOM 0 HD3 ARG B 22 13.680 -6.909 -20.505 1.00 25.00 H new ATOM 0 HE ARG B 22 13.594 -4.289 -21.674 1.00 25.00 H new ATOM 0 HH11 ARG B 22 15.338 -7.350 -21.863 1.00 25.00 H new ATOM 0 HH12 ARG B 22 15.912 -7.010 -23.499 1.00 25.00 H new ATOM 0 HH21 ARG B 22 14.334 -3.957 -23.737 1.00 25.00 H new ATOM 0 HH22 ARG B 22 15.363 -5.165 -24.514 1.00 25.00 H new ATOM 666 N GLY B 23 11.304 -7.621 -15.951 1.00 25.00 N ATOM 667 CA GLY B 23 10.840 -8.045 -14.632 1.00 25.00 C ATOM 668 C GLY B 23 10.967 -7.046 -13.506 1.00 25.00 C ATOM 669 O GLY B 23 11.857 -6.241 -13.434 1.00 25.00 O ATOM 0 H GLY B 23 10.571 -7.248 -16.555 1.00 25.00 H new ATOM 0 HA2 GLY B 23 9.791 -8.328 -14.717 1.00 25.00 H new ATOM 0 HA3 GLY B 23 11.391 -8.943 -14.352 1.00 25.00 H new ATOM 673 N PHE B 24 10.039 -7.137 -12.582 1.00 25.00 N ATOM 674 CA PHE B 24 10.075 -6.288 -11.405 1.00 25.00 C ATOM 675 C PHE B 24 10.424 -7.206 -10.227 1.00 25.00 C ATOM 676 O PHE B 24 10.838 -6.698 -9.223 1.00 25.00 O ATOM 677 CB PHE B 24 8.730 -5.612 -11.226 1.00 25.00 C ATOM 678 CG PHE B 24 7.583 -6.558 -11.262 1.00 25.00 C ATOM 679 CD1 PHE B 24 7.027 -6.934 -12.514 1.00 25.00 C ATOM 680 CD2 PHE B 24 7.101 -7.159 -10.098 1.00 25.00 C ATOM 681 CE1 PHE B 24 6.014 -7.894 -12.569 1.00 25.00 C ATOM 682 CE2 PHE B 24 6.050 -8.106 -10.138 1.00 25.00 C ATOM 683 CZ PHE B 24 5.528 -8.475 -11.391 1.00 25.00 C ATOM 0 H PHE B 24 9.252 -7.785 -12.618 1.00 25.00 H new ATOM 0 HA PHE B 24 10.814 -5.491 -11.486 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.723 -5.080 -10.274 1.00 25.00 H new ATOM 0 HB3 PHE B 24 8.600 -4.865 -12.009 1.00 25.00 H new ATOM 0 HD1 PHE B 24 7.388 -6.477 -13.424 1.00 25.00 H new ATOM 0 HD2 PHE B 24 7.539 -6.896 -9.147 1.00 25.00 H new ATOM 0 HE1 PHE B 24 5.604 -8.189 -13.523 1.00 25.00 H new ATOM 0 HE2 PHE B 24 5.658 -8.535 -9.228 1.00 25.00 H new ATOM 0 HZ PHE B 24 4.743 -9.215 -11.445 1.00 25.00 H new