USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 235 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 TYR OH : rot 130:sc= -1.56 USER MOD Set 1.2: A 34 GLN :FLIP amide:sc= -1.52 F(o=-4.9,f=-3.1) USER MOD Set 2.1: A 4 HIS :FLIP no HE2:sc= -13.6! C(o=-14!,f=-13!) USER MOD Set 2.2: A 5 TYR OH : rot 135:sc= 0.626 USER MOD Set 3.1: A 2 GLN : amide:sc= -0.0654 K(o=1,f=-1.7!) USER MOD Set 3.2: A 13 TYR OH : rot 165:sc= 1.1 USER MOD Single : A 1 THR N :NH3+ -111:sc= 0.876 (180deg=0.00417) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.161 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.204 K(o=0.2,f=-0.88) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 35:sc= -1.07! USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.12 K(o=-1.1,f=-3.6!) USER MOD Single : A 29 ASN :FLIP amide:sc= -4.28! C(o=-6.1!,f=-4.3!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.352 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.493 7.846 0.976 1.00 0.00 N ATOM 2 CA THR A 1 -7.525 6.359 1.102 1.00 0.00 C ATOM 3 C THR A 1 -6.891 5.729 -0.137 1.00 0.00 C ATOM 4 O THR A 1 -6.631 6.405 -1.115 1.00 0.00 O ATOM 5 CB THR A 1 -8.965 5.851 1.220 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.766 7.026 1.286 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.221 5.111 2.541 1.00 0.00 C ATOM 0 H1 THR A 1 -6.825 8.239 1.669 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.189 8.107 0.016 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.443 8.230 1.155 1.00 0.00 H new ATOM 0 HA THR A 1 -6.972 6.082 2.000 1.00 0.00 H new ATOM 0 HB THR A 1 -9.176 5.176 0.391 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.710 6.774 1.362 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.256 4.772 2.573 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.555 4.251 2.611 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.033 5.784 3.377 1.00 0.00 H new ATOM 17 N GLN A 2 -6.658 4.441 -0.064 1.00 0.00 N ATOM 18 CA GLN A 2 -6.054 3.724 -1.223 1.00 0.00 C ATOM 19 C GLN A 2 -7.035 2.676 -1.748 1.00 0.00 C ATOM 20 O GLN A 2 -7.856 2.170 -1.007 1.00 0.00 O ATOM 21 CB GLN A 2 -4.771 3.025 -0.767 1.00 0.00 C ATOM 22 CG GLN A 2 -3.562 3.721 -1.400 1.00 0.00 C ATOM 23 CD GLN A 2 -3.494 5.166 -0.901 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.865 5.466 0.217 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.030 6.089 -1.693 1.00 0.00 N ATOM 0 H GLN A 2 -6.861 3.858 0.748 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.828 4.439 -2.014 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.694 3.054 0.320 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.793 1.974 -1.057 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.646 3.191 -1.141 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.645 3.703 -2.487 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.717 5.845 -2.632 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.980 7.057 -1.374 1.00 0.00 H new ATOM 34 N SER A 3 -6.927 2.374 -3.016 1.00 0.00 N ATOM 35 CA SER A 3 -7.845 1.364 -3.616 1.00 0.00 C ATOM 36 C SER A 3 -7.087 0.077 -3.954 1.00 0.00 C ATOM 37 O SER A 3 -5.874 0.030 -3.888 1.00 0.00 O ATOM 38 CB SER A 3 -8.455 1.935 -4.883 1.00 0.00 C ATOM 39 OG SER A 3 -8.085 3.307 -4.867 1.00 0.00 O ATOM 0 H SER A 3 -6.247 2.781 -3.658 1.00 0.00 H new ATOM 0 HA SER A 3 -8.628 1.129 -2.895 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.072 1.431 -5.770 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.538 1.816 -4.891 1.00 0.00 H new ATOM 0 HG SER A 3 -8.444 3.752 -5.663 1.00 0.00 H new ATOM 45 N HIS A 4 -7.833 -0.938 -4.303 1.00 0.00 N ATOM 46 CA HIS A 4 -7.216 -2.248 -4.651 1.00 0.00 C ATOM 47 C HIS A 4 -5.944 -2.010 -5.497 1.00 0.00 C ATOM 48 O HIS A 4 -5.971 -1.263 -6.451 1.00 0.00 O ATOM 49 CB HIS A 4 -8.266 -3.035 -5.452 1.00 0.00 C ATOM 50 CG HIS A 4 -7.834 -4.492 -5.660 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.704 -5.167 -5.229 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -8.533 -5.358 -6.240 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.797 -6.470 -5.598 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.972 -6.496 -6.221 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.851 -0.913 -4.362 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.923 -2.804 -3.761 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.221 -3.008 -4.927 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.420 -2.558 -6.420 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.926 -4.751 -4.716 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.491 -5.160 -6.698 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.098 -7.276 -5.430 1.00 0.00 H new ATOM 62 N TYR A 5 -4.859 -2.643 -5.102 1.00 0.00 N ATOM 63 CA TYR A 5 -3.546 -2.463 -5.828 1.00 0.00 C ATOM 64 C TYR A 5 -3.012 -1.044 -5.614 1.00 0.00 C ATOM 65 O TYR A 5 -2.498 -0.432 -6.530 1.00 0.00 O ATOM 66 CB TYR A 5 -3.698 -2.712 -7.336 1.00 0.00 C ATOM 67 CG TYR A 5 -4.418 -4.026 -7.588 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.753 -5.217 -7.425 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.736 -4.042 -7.986 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.391 -6.414 -7.653 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.381 -5.236 -8.216 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.714 -6.435 -8.053 1.00 0.00 C ATOM 73 OH TYR A 5 -6.358 -7.634 -8.279 1.00 0.00 O ATOM 0 H TYR A 5 -4.823 -3.279 -4.306 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.847 -3.192 -5.419 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.254 -1.893 -7.792 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.716 -2.732 -7.808 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.719 -5.213 -7.115 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.267 -3.111 -8.119 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.856 -7.342 -7.519 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.416 -5.236 -8.526 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.242 -7.615 -7.856 1.00 0.00 H new ATOM 83 N GLY A 6 -3.145 -0.557 -4.404 1.00 0.00 N ATOM 84 CA GLY A 6 -2.657 0.813 -4.098 1.00 0.00 C ATOM 85 C GLY A 6 -1.353 0.770 -3.286 1.00 0.00 C ATOM 86 O GLY A 6 -1.101 -0.174 -2.564 1.00 0.00 O ATOM 0 H GLY A 6 -3.570 -1.052 -3.620 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.492 1.359 -5.027 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.419 1.357 -3.539 1.00 0.00 H new ATOM 90 N GLN A 7 -0.556 1.795 -3.423 1.00 0.00 N ATOM 91 CA GLN A 7 0.725 1.834 -2.660 1.00 0.00 C ATOM 92 C GLN A 7 0.482 2.368 -1.251 1.00 0.00 C ATOM 93 O GLN A 7 0.359 3.559 -1.056 1.00 0.00 O ATOM 94 CB GLN A 7 1.699 2.773 -3.363 1.00 0.00 C ATOM 95 CG GLN A 7 3.012 2.770 -2.587 1.00 0.00 C ATOM 96 CD GLN A 7 4.122 3.359 -3.448 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.879 3.964 -4.473 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.352 3.201 -3.064 1.00 0.00 N ATOM 0 H GLN A 7 -0.733 2.600 -4.024 1.00 0.00 H new ATOM 0 HA GLN A 7 1.132 0.824 -2.607 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.864 2.449 -4.390 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.288 3.781 -3.409 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.904 3.349 -1.670 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.269 1.752 -2.293 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.556 2.693 -2.203 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.114 3.585 -3.623 1.00 0.00 H new ATOM 107 N CYS A 8 0.413 1.488 -0.292 1.00 0.00 N ATOM 108 CA CYS A 8 0.181 1.953 1.080 1.00 0.00 C ATOM 109 C CYS A 8 1.498 2.236 1.784 1.00 0.00 C ATOM 110 O CYS A 8 1.520 2.904 2.797 1.00 0.00 O ATOM 111 CB CYS A 8 -0.554 0.873 1.845 1.00 0.00 C ATOM 112 SG CYS A 8 -0.043 -0.839 1.580 1.00 0.00 S ATOM 0 H CYS A 8 0.508 0.479 -0.408 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.405 2.871 1.044 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.458 1.091 2.909 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.613 0.949 1.598 1.00 0.00 H new ATOM 117 N GLY A 9 2.575 1.716 1.255 1.00 0.00 N ATOM 118 CA GLY A 9 3.876 1.972 1.929 1.00 0.00 C ATOM 119 C GLY A 9 5.055 1.958 0.958 1.00 0.00 C ATOM 120 O GLY A 9 4.894 2.121 -0.235 1.00 0.00 O ATOM 0 H GLY A 9 2.610 1.143 0.412 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.836 2.938 2.432 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.036 1.218 2.700 1.00 0.00 H new ATOM 124 N GLY A 10 6.221 1.751 1.510 1.00 0.00 N ATOM 125 CA GLY A 10 7.443 1.746 0.682 1.00 0.00 C ATOM 126 C GLY A 10 8.227 3.031 0.927 1.00 0.00 C ATOM 127 O GLY A 10 7.697 4.110 0.784 1.00 0.00 O ATOM 0 H GLY A 10 6.371 1.585 2.505 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.058 0.880 0.927 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.180 1.663 -0.373 1.00 0.00 H new ATOM 131 N ILE A 11 9.466 2.893 1.301 1.00 0.00 N ATOM 132 CA ILE A 11 10.277 4.107 1.580 1.00 0.00 C ATOM 133 C ILE A 11 10.015 5.189 0.539 1.00 0.00 C ATOM 134 O ILE A 11 9.752 4.906 -0.614 1.00 0.00 O ATOM 135 CB ILE A 11 11.750 3.737 1.573 1.00 0.00 C ATOM 136 CG1 ILE A 11 12.006 2.760 2.731 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.583 5.008 1.775 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.404 2.154 2.602 1.00 0.00 C ATOM 0 H ILE A 11 9.948 2.003 1.425 1.00 0.00 H new ATOM 0 HA ILE A 11 9.995 4.498 2.558 1.00 0.00 H new ATOM 0 HB ILE A 11 12.026 3.272 0.626 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.912 3.280 3.684 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.256 1.970 2.724 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.643 4.753 1.772 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.376 5.711 0.968 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.323 5.465 2.730 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.578 1.463 3.426 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.482 1.618 1.656 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.149 2.949 2.631 1.00 0.00 H new ATOM 150 N GLY A 12 10.099 6.405 0.977 1.00 0.00 N ATOM 151 CA GLY A 12 9.847 7.542 0.056 1.00 0.00 C ATOM 152 C GLY A 12 8.335 7.802 -0.118 1.00 0.00 C ATOM 153 O GLY A 12 7.935 8.831 -0.629 1.00 0.00 O ATOM 0 H GLY A 12 10.332 6.665 1.936 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.330 8.439 0.443 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.296 7.332 -0.915 1.00 0.00 H new ATOM 157 N TYR A 13 7.531 6.863 0.314 1.00 0.00 N ATOM 158 CA TYR A 13 6.047 7.039 0.179 1.00 0.00 C ATOM 159 C TYR A 13 5.494 7.856 1.354 1.00 0.00 C ATOM 160 O TYR A 13 5.518 7.411 2.484 1.00 0.00 O ATOM 161 CB TYR A 13 5.386 5.657 0.172 1.00 0.00 C ATOM 162 CG TYR A 13 3.864 5.803 0.090 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.247 6.129 -1.102 1.00 0.00 C ATOM 164 CD2 TYR A 13 3.084 5.606 1.211 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.876 6.255 -1.170 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.717 5.730 1.144 1.00 0.00 C ATOM 167 CZ TYR A 13 1.098 6.056 -0.047 1.00 0.00 C ATOM 168 OH TYR A 13 -0.275 6.174 -0.114 1.00 0.00 O ATOM 0 H TYR A 13 7.830 5.991 0.750 1.00 0.00 H new ATOM 0 HA TYR A 13 5.832 7.570 -0.749 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.750 5.076 -0.675 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.659 5.110 1.075 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.844 6.287 -1.988 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.552 5.352 2.150 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.407 6.511 -2.109 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.121 5.571 2.031 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.677 5.774 0.685 1.00 0.00 H new ATOM 178 N SER A 14 5.001 9.034 1.056 1.00 0.00 N ATOM 179 CA SER A 14 4.442 9.902 2.141 1.00 0.00 C ATOM 180 C SER A 14 2.912 9.972 2.052 1.00 0.00 C ATOM 181 O SER A 14 2.296 10.851 2.624 1.00 0.00 O ATOM 182 CB SER A 14 5.018 11.313 1.988 1.00 0.00 C ATOM 183 OG SER A 14 4.274 11.880 0.919 1.00 0.00 O ATOM 0 H SER A 14 4.961 9.430 0.117 1.00 0.00 H new ATOM 0 HA SER A 14 4.714 9.478 3.108 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.902 11.892 2.904 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.084 11.285 1.761 1.00 0.00 H new ATOM 0 HG SER A 14 4.583 12.796 0.755 1.00 0.00 H new ATOM 189 N GLY A 15 2.330 9.044 1.338 1.00 0.00 N ATOM 190 CA GLY A 15 0.852 9.045 1.212 1.00 0.00 C ATOM 191 C GLY A 15 0.211 8.212 2.340 1.00 0.00 C ATOM 192 O GLY A 15 0.901 7.621 3.148 1.00 0.00 O ATOM 0 H GLY A 15 2.813 8.294 0.843 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.479 10.068 1.251 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.564 8.638 0.243 1.00 0.00 H new ATOM 196 N PRO A 16 -1.108 8.193 2.373 1.00 0.00 N ATOM 197 CA PRO A 16 -1.835 7.429 3.386 1.00 0.00 C ATOM 198 C PRO A 16 -1.551 5.941 3.228 1.00 0.00 C ATOM 199 O PRO A 16 -1.180 5.493 2.164 1.00 0.00 O ATOM 200 CB PRO A 16 -3.318 7.711 3.126 1.00 0.00 C ATOM 201 CG PRO A 16 -3.399 8.605 1.858 1.00 0.00 C ATOM 202 CD PRO A 16 -1.955 8.923 1.421 1.00 0.00 C ATOM 0 HA PRO A 16 -1.538 7.712 4.396 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.866 6.781 2.977 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.770 8.214 3.981 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.936 8.091 1.061 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.946 9.523 2.071 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.771 8.598 0.397 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.758 9.994 1.456 1.00 0.00 H new ATOM 210 N THR A 17 -1.766 5.204 4.283 1.00 0.00 N ATOM 211 CA THR A 17 -1.479 3.734 4.235 1.00 0.00 C ATOM 212 C THR A 17 -2.741 2.905 4.491 1.00 0.00 C ATOM 213 O THR A 17 -2.659 1.725 4.778 1.00 0.00 O ATOM 214 CB THR A 17 -0.439 3.413 5.315 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.072 3.766 6.541 1.00 0.00 O ATOM 216 CG2 THR A 17 0.783 4.329 5.211 1.00 0.00 C ATOM 0 H THR A 17 -2.126 5.549 5.173 1.00 0.00 H new ATOM 0 HA THR A 17 -1.108 3.481 3.242 1.00 0.00 H new ATOM 0 HB THR A 17 -0.120 2.374 5.228 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.463 3.586 7.287 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.498 4.072 5.992 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.251 4.202 4.235 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.471 5.366 5.332 1.00 0.00 H new ATOM 224 N VAL A 18 -3.882 3.528 4.378 1.00 0.00 N ATOM 225 CA VAL A 18 -5.149 2.772 4.610 1.00 0.00 C ATOM 226 C VAL A 18 -5.720 2.262 3.281 1.00 0.00 C ATOM 227 O VAL A 18 -6.041 3.038 2.406 1.00 0.00 O ATOM 228 CB VAL A 18 -6.170 3.705 5.268 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.299 2.867 5.873 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.483 4.501 6.380 1.00 0.00 C ATOM 0 H VAL A 18 -3.994 4.513 4.139 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.941 1.919 5.256 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.576 4.390 4.523 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.029 3.526 6.343 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.785 2.289 5.087 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.888 2.189 6.621 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.206 5.167 6.851 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.083 3.814 7.125 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.670 5.090 5.956 1.00 0.00 H new ATOM 240 N CYS A 19 -5.832 0.962 3.155 1.00 0.00 N ATOM 241 CA CYS A 19 -6.390 0.402 1.891 1.00 0.00 C ATOM 242 C CYS A 19 -7.922 0.382 1.959 1.00 0.00 C ATOM 243 O CYS A 19 -8.495 0.303 3.028 1.00 0.00 O ATOM 244 CB CYS A 19 -5.892 -1.021 1.698 1.00 0.00 C ATOM 245 SG CYS A 19 -4.167 -1.412 2.132 1.00 0.00 S ATOM 0 H CYS A 19 -5.565 0.276 3.862 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.067 1.026 1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.536 -1.678 2.282 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.036 -1.282 0.650 1.00 0.00 H new ATOM 250 N ALA A 20 -8.552 0.452 0.821 1.00 0.00 N ATOM 251 CA ALA A 20 -10.045 0.433 0.812 1.00 0.00 C ATOM 252 C ALA A 20 -10.557 -0.865 1.449 1.00 0.00 C ATOM 253 O ALA A 20 -10.032 -1.929 1.189 1.00 0.00 O ATOM 254 CB ALA A 20 -10.531 0.511 -0.639 1.00 0.00 C ATOM 0 H ALA A 20 -8.107 0.521 -0.094 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.423 1.282 1.382 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.621 0.498 -0.659 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.171 1.434 -1.094 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.148 -0.343 -1.198 1.00 0.00 H new ATOM 260 N SER A 21 -11.571 -0.749 2.274 1.00 0.00 N ATOM 261 CA SER A 21 -12.126 -1.968 2.940 1.00 0.00 C ATOM 262 C SER A 21 -12.200 -3.138 1.958 1.00 0.00 C ATOM 263 O SER A 21 -12.462 -2.951 0.785 1.00 0.00 O ATOM 264 CB SER A 21 -13.524 -1.657 3.467 1.00 0.00 C ATOM 265 OG SER A 21 -13.293 -1.075 4.742 1.00 0.00 O ATOM 0 H SER A 21 -12.034 0.128 2.513 1.00 0.00 H new ATOM 0 HA SER A 21 -11.468 -2.249 3.762 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.055 -0.972 2.807 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.130 -2.559 3.545 1.00 0.00 H new ATOM 0 HG SER A 21 -14.150 -0.841 5.155 1.00 0.00 H new ATOM 271 N GLY A 22 -11.970 -4.326 2.464 1.00 0.00 N ATOM 272 CA GLY A 22 -12.005 -5.524 1.586 1.00 0.00 C ATOM 273 C GLY A 22 -10.576 -6.007 1.292 1.00 0.00 C ATOM 274 O GLY A 22 -10.356 -7.163 0.983 1.00 0.00 O ATOM 0 H GLY A 22 -11.761 -4.511 3.445 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.574 -6.320 2.066 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.516 -5.286 0.653 1.00 0.00 H new ATOM 278 N THR A 23 -9.644 -5.095 1.401 1.00 0.00 N ATOM 279 CA THR A 23 -8.217 -5.437 1.149 1.00 0.00 C ATOM 280 C THR A 23 -7.374 -5.150 2.385 1.00 0.00 C ATOM 281 O THR A 23 -7.884 -4.851 3.448 1.00 0.00 O ATOM 282 CB THR A 23 -7.700 -4.561 -0.005 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.399 -3.331 0.140 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.113 -5.091 -1.373 1.00 0.00 C ATOM 0 H THR A 23 -9.814 -4.122 1.656 1.00 0.00 H new ATOM 0 HA THR A 23 -8.143 -6.496 0.902 1.00 0.00 H new ATOM 0 HB THR A 23 -6.612 -4.509 0.040 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.528 -3.138 1.092 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.722 -4.435 -2.151 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.713 -6.095 -1.510 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.201 -5.122 -1.438 1.00 0.00 H new ATOM 292 N THR A 24 -6.099 -5.255 2.208 1.00 0.00 N ATOM 293 CA THR A 24 -5.164 -4.986 3.332 1.00 0.00 C ATOM 294 C THR A 24 -3.821 -4.543 2.764 1.00 0.00 C ATOM 295 O THR A 24 -3.539 -4.765 1.603 1.00 0.00 O ATOM 296 CB THR A 24 -4.973 -6.256 4.161 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.480 -7.308 3.346 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.854 -6.253 5.412 1.00 0.00 C ATOM 0 H THR A 24 -5.654 -5.517 1.328 1.00 0.00 H new ATOM 0 HA THR A 24 -5.574 -4.202 3.969 1.00 0.00 H new ATOM 0 HB THR A 24 -3.927 -6.349 4.455 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.387 -8.162 3.818 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.690 -7.172 5.975 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.599 -5.396 6.035 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.902 -6.189 5.119 1.00 0.00 H new ATOM 306 N CYS A 25 -3.014 -3.932 3.582 1.00 0.00 N ATOM 307 CA CYS A 25 -1.698 -3.465 3.075 1.00 0.00 C ATOM 308 C CYS A 25 -0.670 -4.592 3.110 1.00 0.00 C ATOM 309 O CYS A 25 -0.581 -5.325 4.076 1.00 0.00 O ATOM 310 CB CYS A 25 -1.207 -2.309 3.944 1.00 0.00 C ATOM 311 SG CYS A 25 0.338 -1.515 3.447 1.00 0.00 S ATOM 0 H CYS A 25 -3.204 -3.738 4.565 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.819 -3.137 2.042 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.987 -1.548 3.969 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.087 -2.677 4.963 1.00 0.00 H new ATOM 316 N GLN A 26 0.091 -4.698 2.049 1.00 0.00 N ATOM 317 CA GLN A 26 1.132 -5.765 1.985 1.00 0.00 C ATOM 318 C GLN A 26 2.466 -5.184 1.516 1.00 0.00 C ATOM 319 O GLN A 26 2.516 -4.363 0.613 1.00 0.00 O ATOM 320 CB GLN A 26 0.688 -6.842 1.001 1.00 0.00 C ATOM 321 CG GLN A 26 -0.559 -7.537 1.540 1.00 0.00 C ATOM 322 CD GLN A 26 -0.890 -8.738 0.650 1.00 0.00 C ATOM 323 OE1 GLN A 26 -0.192 -9.028 -0.304 1.00 0.00 O ATOM 324 NE2 GLN A 26 -1.941 -9.460 0.926 1.00 0.00 N ATOM 0 H GLN A 26 0.036 -4.094 1.229 1.00 0.00 H new ATOM 0 HA GLN A 26 1.259 -6.191 2.980 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.478 -6.397 0.028 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.488 -7.568 0.854 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.393 -7.865 2.566 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.398 -6.841 1.560 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.529 -9.221 1.725 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.175 -10.264 0.343 1.00 0.00 H new ATOM 333 N VAL A 27 3.520 -5.629 2.135 1.00 0.00 N ATOM 334 CA VAL A 27 4.862 -5.130 1.756 1.00 0.00 C ATOM 335 C VAL A 27 5.341 -5.828 0.486 1.00 0.00 C ATOM 336 O VAL A 27 5.419 -7.038 0.437 1.00 0.00 O ATOM 337 CB VAL A 27 5.829 -5.446 2.898 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.032 -4.505 2.821 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.111 -5.238 4.235 1.00 0.00 C ATOM 0 H VAL A 27 3.508 -6.317 2.888 1.00 0.00 H new ATOM 0 HA VAL A 27 4.819 -4.056 1.573 1.00 0.00 H new ATOM 0 HB VAL A 27 6.168 -6.479 2.816 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.722 -4.729 3.634 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.540 -4.641 1.866 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.693 -3.473 2.907 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.795 -5.462 5.054 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.779 -4.203 4.312 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.248 -5.901 4.292 1.00 0.00 H new ATOM 349 N LEU A 28 5.656 -5.057 -0.520 1.00 0.00 N ATOM 350 CA LEU A 28 6.127 -5.685 -1.774 1.00 0.00 C ATOM 351 C LEU A 28 7.655 -5.840 -1.621 1.00 0.00 C ATOM 352 O LEU A 28 8.200 -6.923 -1.728 1.00 0.00 O ATOM 353 CB LEU A 28 5.791 -4.745 -2.965 1.00 0.00 C ATOM 354 CG LEU A 28 5.570 -5.537 -4.294 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.494 -6.713 -4.407 1.00 0.00 C ATOM 356 CD2 LEU A 28 4.137 -6.014 -4.351 1.00 0.00 C ATOM 0 H LEU A 28 5.607 -4.038 -0.524 1.00 0.00 H new ATOM 0 HA LEU A 28 5.654 -6.649 -1.961 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.894 -4.171 -2.732 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.601 -4.029 -3.101 1.00 0.00 H new ATOM 0 HG LEU A 28 5.785 -4.867 -5.127 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.306 -7.235 -5.345 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.527 -6.367 -4.385 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.321 -7.393 -3.573 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.974 -6.568 -5.276 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.935 -6.663 -3.499 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.466 -5.155 -4.320 1.00 0.00 H new ATOM 368 N ASN A 29 8.298 -4.723 -1.367 1.00 0.00 N ATOM 369 CA ASN A 29 9.779 -4.724 -1.127 1.00 0.00 C ATOM 370 C ASN A 29 10.119 -3.479 -0.263 1.00 0.00 C ATOM 371 O ASN A 29 9.248 -2.674 0.002 1.00 0.00 O ATOM 372 CB ASN A 29 10.542 -4.677 -2.459 1.00 0.00 C ATOM 373 CG ASN A 29 9.656 -5.174 -3.603 1.00 0.00 C ATOM 374 OD1 ASN A 29 8.736 -4.386 -4.098 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 9.798 -6.287 -4.066 1.00 0.00 N flip ATOM 0 H ASN A 29 7.857 -3.805 -1.315 1.00 0.00 H new ATOM 0 HA ASN A 29 10.076 -5.637 -0.611 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.869 -3.657 -2.661 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.439 -5.292 -2.393 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.512 -6.909 -3.688 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.203 -6.600 -4.833 1.00 0.00 H new ATOM 382 N PRO A 30 11.375 -3.331 0.166 1.00 0.00 N ATOM 383 CA PRO A 30 11.761 -2.180 1.007 1.00 0.00 C ATOM 384 C PRO A 30 11.629 -0.838 0.274 1.00 0.00 C ATOM 385 O PRO A 30 12.284 0.121 0.619 1.00 0.00 O ATOM 386 CB PRO A 30 13.237 -2.427 1.356 1.00 0.00 C ATOM 387 CG PRO A 30 13.571 -3.877 0.889 1.00 0.00 C ATOM 388 CD PRO A 30 12.471 -4.278 -0.110 1.00 0.00 C ATOM 0 HA PRO A 30 11.110 -2.110 1.878 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.879 -1.702 0.856 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.405 -2.317 2.427 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.554 -3.917 0.420 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.594 -4.562 1.737 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.819 -4.197 -1.140 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.154 -5.310 0.039 1.00 0.00 H new ATOM 396 N TYR A 31 10.795 -0.794 -0.717 1.00 0.00 N ATOM 397 CA TYR A 31 10.615 0.483 -1.455 1.00 0.00 C ATOM 398 C TYR A 31 9.234 0.523 -2.113 1.00 0.00 C ATOM 399 O TYR A 31 8.971 1.354 -2.963 1.00 0.00 O ATOM 400 CB TYR A 31 11.681 0.561 -2.541 1.00 0.00 C ATOM 401 CG TYR A 31 13.054 0.773 -1.901 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.821 -0.306 -1.516 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.546 2.048 -1.697 1.00 0.00 C ATOM 404 CE1 TYR A 31 15.061 -0.116 -0.940 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.785 2.239 -1.121 1.00 0.00 C ATOM 406 CZ TYR A 31 15.552 1.157 -0.737 1.00 0.00 C ATOM 407 OH TYR A 31 16.791 1.345 -0.160 1.00 0.00 O ATOM 0 H TYR A 31 10.233 -1.578 -1.049 1.00 0.00 H new ATOM 0 HA TYR A 31 10.703 1.321 -0.763 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.681 -0.356 -3.130 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.458 1.380 -3.225 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.448 -1.309 -1.666 1.00 0.00 H new ATOM 0 HD2 TYR A 31 12.955 2.903 -1.991 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.652 -0.971 -0.646 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.157 3.241 -0.969 1.00 0.00 H new ATOM 0 HH TYR A 31 16.979 2.305 -0.094 1.00 0.00 H new ATOM 417 N TYR A 32 8.374 -0.373 -1.705 1.00 0.00 N ATOM 418 CA TYR A 32 7.020 -0.405 -2.319 1.00 0.00 C ATOM 419 C TYR A 32 6.112 -1.394 -1.578 1.00 0.00 C ATOM 420 O TYR A 32 6.470 -2.534 -1.391 1.00 0.00 O ATOM 421 CB TYR A 32 7.184 -0.862 -3.776 1.00 0.00 C ATOM 422 CG TYR A 32 5.820 -1.077 -4.447 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.843 -0.095 -4.429 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.555 -2.262 -5.089 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.625 -0.317 -5.042 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.341 -2.480 -5.696 1.00 0.00 C ATOM 427 CZ TYR A 32 3.366 -1.509 -5.680 1.00 0.00 C ATOM 428 OH TYR A 32 2.150 -1.722 -6.295 1.00 0.00 O ATOM 0 H TYR A 32 8.549 -1.073 -0.984 1.00 0.00 H new ATOM 0 HA TYR A 32 6.564 0.583 -2.263 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.752 -0.116 -4.332 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.758 -1.788 -3.807 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.034 0.846 -3.935 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.311 -3.033 -5.117 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.868 0.453 -5.020 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.151 -3.422 -6.190 1.00 0.00 H new ATOM 0 HH TYR A 32 2.297 -2.048 -7.207 1.00 0.00 H new ATOM 438 N SER A 33 4.971 -0.922 -1.140 1.00 0.00 N ATOM 439 CA SER A 33 4.009 -1.843 -0.443 1.00 0.00 C ATOM 440 C SER A 33 2.655 -1.749 -1.108 1.00 0.00 C ATOM 441 O SER A 33 2.003 -0.713 -1.063 1.00 0.00 O ATOM 442 CB SER A 33 3.870 -1.476 1.016 1.00 0.00 C ATOM 443 OG SER A 33 5.154 -1.707 1.565 1.00 0.00 O ATOM 0 H SER A 33 4.663 0.046 -1.231 1.00 0.00 H new ATOM 0 HA SER A 33 4.395 -2.860 -0.512 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.569 -0.435 1.136 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.113 -2.086 1.508 1.00 0.00 H new ATOM 0 HG SER A 33 5.146 -1.488 2.520 1.00 0.00 H new ATOM 449 N GLN A 34 2.257 -2.848 -1.686 1.00 0.00 N ATOM 450 CA GLN A 34 0.956 -2.892 -2.433 1.00 0.00 C ATOM 451 C GLN A 34 -0.223 -3.390 -1.553 1.00 0.00 C ATOM 452 O GLN A 34 -0.033 -4.182 -0.651 1.00 0.00 O ATOM 453 CB GLN A 34 1.174 -3.867 -3.603 1.00 0.00 C ATOM 454 CG GLN A 34 -0.078 -3.967 -4.465 1.00 0.00 C ATOM 455 CD GLN A 34 0.292 -3.702 -5.922 1.00 0.00 C ATOM 456 OE1 GLN A 34 -0.331 -2.767 -6.571 1.00 0.00 O flip ATOM 457 NE2 GLN A 34 1.159 -4.347 -6.480 1.00 0.00 N flip ATOM 0 H GLN A 34 2.776 -3.726 -1.676 1.00 0.00 H new ATOM 0 HA GLN A 34 0.685 -1.889 -2.762 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.014 -3.530 -4.211 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.435 -4.852 -3.217 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.525 -4.956 -4.365 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.823 -3.246 -4.130 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.652 -5.083 -5.975 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.393 -4.152 -7.453 1.00 0.00 H new ATOM 466 N CYS A 35 -1.429 -2.899 -1.848 1.00 0.00 N ATOM 467 CA CYS A 35 -2.645 -3.338 -1.061 1.00 0.00 C ATOM 468 C CYS A 35 -3.467 -4.342 -1.879 1.00 0.00 C ATOM 469 O CYS A 35 -3.991 -3.994 -2.920 1.00 0.00 O ATOM 470 CB CYS A 35 -3.551 -2.133 -0.784 1.00 0.00 C ATOM 471 SG CYS A 35 -3.059 -0.949 0.494 1.00 0.00 S ATOM 0 H CYS A 35 -1.615 -2.224 -2.590 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.300 -3.788 -0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.664 -1.583 -1.718 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.537 -2.515 -0.518 1.00 0.00 H new ATOM 476 N LEU A 36 -3.589 -5.557 -1.381 1.00 0.00 N ATOM 477 CA LEU A 36 -4.360 -6.593 -2.143 1.00 0.00 C ATOM 478 C LEU A 36 -5.555 -7.074 -1.318 1.00 0.00 C ATOM 479 O LEU A 36 -6.534 -7.440 -1.947 1.00 0.00 O ATOM 480 CB LEU A 36 -3.468 -7.794 -2.455 1.00 0.00 C ATOM 481 CG LEU A 36 -2.227 -7.376 -3.289 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.633 -6.493 -4.496 1.00 0.00 C ATOM 483 CD2 LEU A 36 -1.187 -6.655 -2.396 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.421 -7.048 -0.105 1.00 0.00 O ATOM 0 H LEU A 36 -3.194 -5.869 -0.494 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.709 -6.142 -3.072 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.143 -8.259 -1.524 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -4.041 -8.542 -3.002 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.766 -8.281 -3.685 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.742 -6.216 -5.060 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.313 -7.049 -5.141 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.129 -5.591 -4.137 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.325 -6.370 -2.999 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.637 -5.762 -1.962 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.866 -7.325 -1.598 1.00 0.00 H new TER 496 LEU A 36