USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 215 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 1 GLY N :NH3+ -153:sc= 0.475 (180deg=0) USER MOD Set 1.2: A 8 TYR OH : rot 180:sc= 0.419 USER MOD Set 1.3: A 12 GLN : amide:sc= 1.07 K(o=2,f=0.85) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -172:sc= -0.0197 (180deg=-0.158) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot -122:sc= 1.17 USER MOD Single : A 19 GLN : amide:sc= 0.723 K(o=0.72,f=-0.4) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 166:sc= 1.15 (180deg=1.01) USER MOD Single : A 25 ASN : amide:sc= -0.461 K(o=-0.46,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.274 13.449 30.189 1.00 0.00 N ATOM 2 CA GLY A 1 21.127 13.807 31.610 1.00 0.00 C ATOM 3 C GLY A 1 20.702 15.256 31.743 1.00 0.00 C ATOM 4 O GLY A 1 19.961 15.749 30.895 1.00 0.00 O ATOM 0 H1 GLY A 1 21.110 12.429 30.069 1.00 0.00 H new ATOM 0 H2 GLY A 1 20.581 13.980 29.624 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.235 13.685 29.869 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.388 13.159 32.081 1.00 0.00 H new ATOM 0 HA3 GLY A 1 22.070 13.648 32.132 1.00 0.00 H new ATOM 10 N SER A 2 21.192 15.960 32.762 1.00 0.00 N ATOM 11 CA SER A 2 20.944 17.401 32.987 1.00 0.00 C ATOM 12 C SER A 2 22.227 18.240 33.094 1.00 0.00 C ATOM 13 O SER A 2 22.173 19.395 33.524 1.00 0.00 O ATOM 14 CB SER A 2 20.059 17.640 34.215 1.00 0.00 C ATOM 15 OG SER A 2 18.927 16.791 34.220 1.00 0.00 O ATOM 0 H SER A 2 21.788 15.543 33.477 1.00 0.00 H new ATOM 0 HA SER A 2 20.417 17.739 32.095 1.00 0.00 H new ATOM 0 HB2 SER A 2 20.642 17.474 35.121 1.00 0.00 H new ATOM 0 HB3 SER A 2 19.733 18.680 34.232 1.00 0.00 H new ATOM 0 HG SER A 2 18.387 16.970 35.018 1.00 0.00 H new ATOM 21 N GLY A 3 23.389 17.687 32.723 1.00 0.00 N ATOM 22 CA GLY A 3 24.653 18.427 32.640 1.00 0.00 C ATOM 23 C GLY A 3 24.554 19.663 31.737 1.00 0.00 C ATOM 24 O GLY A 3 23.796 19.674 30.765 1.00 0.00 O ATOM 0 H GLY A 3 23.478 16.703 32.470 1.00 0.00 H new ATOM 0 HA2 GLY A 3 24.955 18.736 33.641 1.00 0.00 H new ATOM 0 HA3 GLY A 3 25.433 17.766 32.261 1.00 0.00 H new ATOM 28 N CYS A 4 25.288 20.728 32.064 1.00 0.00 N ATOM 29 CA CYS A 4 25.157 22.026 31.392 1.00 0.00 C ATOM 30 C CYS A 4 26.494 22.726 31.090 1.00 0.00 C ATOM 31 O CYS A 4 26.575 23.953 31.025 1.00 0.00 O ATOM 32 CB CYS A 4 24.122 22.893 32.118 1.00 0.00 C ATOM 33 SG CYS A 4 24.157 22.893 33.930 1.00 0.00 S ATOM 0 H CYS A 4 25.991 20.717 32.803 1.00 0.00 H new ATOM 0 HA CYS A 4 24.771 21.841 30.389 1.00 0.00 H new ATOM 0 HB2 CYS A 4 24.247 23.921 31.779 1.00 0.00 H new ATOM 0 HB3 CYS A 4 23.130 22.571 31.800 1.00 0.00 H new ATOM 38 N MET A 5 27.542 21.939 30.832 1.00 0.00 N ATOM 39 CA MET A 5 28.740 22.395 30.115 1.00 0.00 C ATOM 40 C MET A 5 28.420 22.624 28.622 1.00 0.00 C ATOM 41 O MET A 5 27.597 21.888 28.072 1.00 0.00 O ATOM 42 CB MET A 5 29.847 21.345 30.258 1.00 0.00 C ATOM 43 CG MET A 5 30.321 21.228 31.715 1.00 0.00 C ATOM 44 SD MET A 5 31.737 20.133 32.003 1.00 0.00 S ATOM 45 CE MET A 5 31.146 18.579 31.286 1.00 0.00 C ATOM 0 H MET A 5 27.585 20.960 31.116 1.00 0.00 H new ATOM 0 HA MET A 5 29.075 23.339 30.545 1.00 0.00 H new ATOM 0 HB2 MET A 5 29.480 20.378 29.914 1.00 0.00 H new ATOM 0 HB3 MET A 5 30.689 21.612 29.620 1.00 0.00 H new ATOM 0 HG2 MET A 5 30.578 22.225 32.074 1.00 0.00 H new ATOM 0 HG3 MET A 5 29.486 20.877 32.321 1.00 0.00 H new ATOM 0 HE1 MET A 5 31.852 17.781 31.516 1.00 0.00 H new ATOM 0 HE2 MET A 5 30.170 18.333 31.705 1.00 0.00 H new ATOM 0 HE3 MET A 5 31.060 18.687 30.205 1.00 0.00 H new ATOM 55 N PRO A 6 29.053 23.589 27.925 1.00 0.00 N ATOM 56 CA PRO A 6 28.703 23.956 26.546 1.00 0.00 C ATOM 57 C PRO A 6 28.687 22.790 25.546 1.00 0.00 C ATOM 58 O PRO A 6 27.720 22.644 24.793 1.00 0.00 O ATOM 59 CB PRO A 6 29.688 25.064 26.142 1.00 0.00 C ATOM 60 CG PRO A 6 30.785 25.020 27.206 1.00 0.00 C ATOM 61 CD PRO A 6 30.066 24.493 28.439 1.00 0.00 C ATOM 0 HA PRO A 6 27.669 24.299 26.517 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.095 24.887 25.147 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.199 26.038 26.118 1.00 0.00 H new ATOM 0 HG2 PRO A 6 31.605 24.366 26.910 1.00 0.00 H new ATOM 0 HG3 PRO A 6 31.212 26.007 27.382 1.00 0.00 H new ATOM 0 HD2 PRO A 6 30.755 23.975 29.107 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.617 25.305 29.011 1.00 0.00 H new ATOM 69 N GLU A 7 29.684 21.900 25.571 1.00 0.00 N ATOM 70 CA GLU A 7 29.768 20.748 24.681 1.00 0.00 C ATOM 71 C GLU A 7 28.795 19.600 25.032 1.00 0.00 C ATOM 72 O GLU A 7 28.618 18.666 24.243 1.00 0.00 O ATOM 73 CB GLU A 7 31.239 20.314 24.622 1.00 0.00 C ATOM 74 CG GLU A 7 31.809 19.540 25.820 1.00 0.00 C ATOM 75 CD GLU A 7 32.104 20.374 27.070 1.00 0.00 C ATOM 76 OE1 GLU A 7 32.147 21.628 27.006 1.00 0.00 O ATOM 77 OE2 GLU A 7 32.317 19.749 28.138 1.00 0.00 O ATOM 0 H GLU A 7 30.466 21.965 26.223 1.00 0.00 H new ATOM 0 HA GLU A 7 29.431 21.041 23.687 1.00 0.00 H new ATOM 0 HB2 GLU A 7 31.370 19.698 23.733 1.00 0.00 H new ATOM 0 HB3 GLU A 7 31.846 21.208 24.482 1.00 0.00 H new ATOM 0 HG2 GLU A 7 31.105 18.753 26.089 1.00 0.00 H new ATOM 0 HG3 GLU A 7 32.731 19.050 25.507 1.00 0.00 H new ATOM 84 N TYR A 8 28.122 19.698 26.186 1.00 0.00 N ATOM 85 CA TYR A 8 26.978 18.873 26.582 1.00 0.00 C ATOM 86 C TYR A 8 25.659 19.546 26.165 1.00 0.00 C ATOM 87 O TYR A 8 24.783 18.893 25.596 1.00 0.00 O ATOM 88 CB TYR A 8 27.062 18.618 28.097 1.00 0.00 C ATOM 89 CG TYR A 8 26.211 17.481 28.638 1.00 0.00 C ATOM 90 CD1 TYR A 8 24.814 17.628 28.762 1.00 0.00 C ATOM 91 CD2 TYR A 8 26.832 16.306 29.108 1.00 0.00 C ATOM 92 CE1 TYR A 8 24.049 16.627 29.394 1.00 0.00 C ATOM 93 CE2 TYR A 8 26.069 15.302 29.737 1.00 0.00 C ATOM 94 CZ TYR A 8 24.678 15.472 29.902 1.00 0.00 C ATOM 95 OH TYR A 8 23.947 14.538 30.558 1.00 0.00 O ATOM 0 H TYR A 8 28.372 20.384 26.898 1.00 0.00 H new ATOM 0 HA TYR A 8 27.003 17.911 26.071 1.00 0.00 H new ATOM 0 HB2 TYR A 8 28.102 18.418 28.353 1.00 0.00 H new ATOM 0 HB3 TYR A 8 26.777 19.534 28.614 1.00 0.00 H new ATOM 0 HD1 TYR A 8 24.329 18.510 28.372 1.00 0.00 H new ATOM 0 HD2 TYR A 8 27.897 16.175 28.986 1.00 0.00 H new ATOM 0 HE1 TYR A 8 22.980 16.745 29.489 1.00 0.00 H new ATOM 0 HE2 TYR A 8 26.549 14.402 30.093 1.00 0.00 H new ATOM 0 HH TYR A 8 24.532 13.805 30.842 1.00 0.00 H new ATOM 105 N CYS A 9 25.537 20.869 26.349 1.00 0.00 N ATOM 106 CA CYS A 9 24.363 21.648 25.958 1.00 0.00 C ATOM 107 C CYS A 9 24.086 21.559 24.455 1.00 0.00 C ATOM 108 O CYS A 9 22.953 21.287 24.055 1.00 0.00 O ATOM 109 CB CYS A 9 24.554 23.115 26.367 1.00 0.00 C ATOM 110 SG CYS A 9 24.542 23.439 28.145 1.00 0.00 S ATOM 0 H CYS A 9 26.268 21.434 26.782 1.00 0.00 H new ATOM 0 HA CYS A 9 23.501 21.227 26.475 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.501 23.467 25.958 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.766 23.708 25.903 1.00 0.00 H new ATOM 115 N ALA A 10 25.110 21.715 23.606 1.00 0.00 N ATOM 116 CA ALA A 10 24.941 21.549 22.160 1.00 0.00 C ATOM 117 C ALA A 10 24.750 20.081 21.735 1.00 0.00 C ATOM 118 O ALA A 10 24.211 19.808 20.661 1.00 0.00 O ATOM 119 CB ALA A 10 26.084 22.277 21.450 1.00 0.00 C ATOM 0 H ALA A 10 26.058 21.955 23.895 1.00 0.00 H new ATOM 0 HA ALA A 10 24.005 22.011 21.847 1.00 0.00 H new ATOM 0 HB1 ALA A 10 25.973 22.163 20.372 1.00 0.00 H new ATOM 0 HB2 ALA A 10 26.057 23.336 21.708 1.00 0.00 H new ATOM 0 HB3 ALA A 10 27.037 21.851 21.764 1.00 0.00 H new ATOM 125 N GLY A 11 25.080 19.126 22.613 1.00 0.00 N ATOM 126 CA GLY A 11 24.731 17.714 22.455 1.00 0.00 C ATOM 127 C GLY A 11 23.241 17.434 22.675 1.00 0.00 C ATOM 128 O GLY A 11 22.717 16.500 22.064 1.00 0.00 O ATOM 0 H GLY A 11 25.605 19.319 23.466 1.00 0.00 H new ATOM 0 HA2 GLY A 11 25.012 17.386 21.454 1.00 0.00 H new ATOM 0 HA3 GLY A 11 25.314 17.121 23.160 1.00 0.00 H new ATOM 132 N GLN A 12 22.532 18.237 23.480 1.00 0.00 N ATOM 133 CA GLN A 12 21.102 18.059 23.797 1.00 0.00 C ATOM 134 C GLN A 12 20.135 19.024 23.090 1.00 0.00 C ATOM 135 O GLN A 12 19.007 18.631 22.770 1.00 0.00 O ATOM 136 CB GLN A 12 20.903 18.227 25.310 1.00 0.00 C ATOM 137 CG GLN A 12 21.408 17.051 26.146 1.00 0.00 C ATOM 138 CD GLN A 12 20.896 17.135 27.578 1.00 0.00 C ATOM 139 OE1 GLN A 12 20.835 18.190 28.198 1.00 0.00 O ATOM 140 NE2 GLN A 12 20.448 16.063 28.168 1.00 0.00 N ATOM 0 H GLN A 12 22.943 19.048 23.941 1.00 0.00 H new ATOM 0 HA GLN A 12 20.856 17.061 23.435 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.415 19.134 25.633 1.00 0.00 H new ATOM 0 HB3 GLN A 12 19.841 18.371 25.511 1.00 0.00 H new ATOM 0 HG2 GLN A 12 21.082 16.114 25.695 1.00 0.00 H new ATOM 0 HG3 GLN A 12 22.498 17.043 26.146 1.00 0.00 H new ATOM 0 HE21 GLN A 12 20.481 15.164 27.686 1.00 0.00 H new ATOM 0 HE22 GLN A 12 20.065 16.122 29.111 1.00 0.00 H new ATOM 149 N CYS A 13 20.519 20.285 22.872 1.00 0.00 N ATOM 150 CA CYS A 13 19.638 21.359 22.412 1.00 0.00 C ATOM 151 C CYS A 13 19.890 21.720 20.939 1.00 0.00 C ATOM 152 O CYS A 13 21.028 21.655 20.468 1.00 0.00 O ATOM 153 CB CYS A 13 19.786 22.583 23.329 1.00 0.00 C ATOM 154 SG CYS A 13 19.805 22.297 25.121 1.00 0.00 S ATOM 0 H CYS A 13 21.480 20.594 23.015 1.00 0.00 H new ATOM 0 HA CYS A 13 18.609 21.004 22.468 1.00 0.00 H new ATOM 0 HB2 CYS A 13 20.711 23.093 23.061 1.00 0.00 H new ATOM 0 HB3 CYS A 13 18.968 23.269 23.107 1.00 0.00 H new ATOM 159 N ARG A 14 18.837 22.116 20.200 1.00 0.00 N ATOM 160 CA ARG A 14 18.862 22.333 18.738 1.00 0.00 C ATOM 161 C ARG A 14 18.553 23.787 18.382 1.00 0.00 C ATOM 162 O ARG A 14 17.672 24.394 18.995 1.00 0.00 O ATOM 163 CB ARG A 14 17.890 21.368 18.024 1.00 0.00 C ATOM 164 CG ARG A 14 18.002 19.898 18.464 1.00 0.00 C ATOM 165 CD ARG A 14 19.394 19.288 18.255 1.00 0.00 C ATOM 166 NE ARG A 14 19.480 17.949 18.866 1.00 0.00 N ATOM 167 CZ ARG A 14 20.451 17.490 19.636 1.00 0.00 C ATOM 168 NH1 ARG A 14 21.552 18.147 19.858 1.00 0.00 N ATOM 169 NH2 ARG A 14 20.343 16.339 20.227 1.00 0.00 N ATOM 0 H ARG A 14 17.922 22.299 20.611 1.00 0.00 H new ATOM 0 HA ARG A 14 19.872 22.119 18.388 1.00 0.00 H new ATOM 0 HB2 ARG A 14 16.869 21.708 18.198 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.066 21.426 16.950 1.00 0.00 H new ATOM 0 HG2 ARG A 14 17.739 19.824 19.519 1.00 0.00 H new ATOM 0 HG3 ARG A 14 17.271 19.307 17.911 1.00 0.00 H new ATOM 0 HD2 ARG A 14 19.609 19.220 17.189 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.150 19.940 18.691 1.00 0.00 H new ATOM 0 HE ARG A 14 18.709 17.310 18.674 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.696 19.061 19.429 1.00 0.00 H new ATOM 0 HH12 ARG A 14 22.271 17.748 20.461 1.00 0.00 H new ATOM 0 HH21 ARG A 14 19.501 15.777 20.100 1.00 0.00 H new ATOM 0 HH22 ARG A 14 21.100 15.996 20.819 1.00 0.00 H new ATOM 183 N GLY A 15 19.288 24.364 17.432 1.00 0.00 N ATOM 184 CA GLY A 15 19.387 25.822 17.247 1.00 0.00 C ATOM 185 C GLY A 15 20.543 26.426 18.057 1.00 0.00 C ATOM 186 O GLY A 15 21.498 25.724 18.393 1.00 0.00 O ATOM 0 H GLY A 15 19.840 23.832 16.759 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.530 26.045 16.190 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.450 26.290 17.548 1.00 0.00 H new ATOM 190 N LYS A 16 20.472 27.728 18.375 1.00 0.00 N ATOM 191 CA LYS A 16 21.489 28.472 19.137 1.00 0.00 C ATOM 192 C LYS A 16 20.949 28.991 20.465 1.00 0.00 C ATOM 193 O LYS A 16 21.589 28.775 21.492 1.00 0.00 O ATOM 194 CB LYS A 16 22.057 29.616 18.273 1.00 0.00 C ATOM 195 CG LYS A 16 23.184 30.410 18.966 1.00 0.00 C ATOM 196 CD LYS A 16 24.483 29.604 19.105 1.00 0.00 C ATOM 197 CE LYS A 16 25.454 30.274 20.077 1.00 0.00 C ATOM 198 NZ LYS A 16 26.724 29.519 20.159 1.00 0.00 N ATOM 0 H LYS A 16 19.681 28.311 18.101 1.00 0.00 H new ATOM 0 HA LYS A 16 22.297 27.783 19.384 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.437 29.201 17.339 1.00 0.00 H new ATOM 0 HB3 LYS A 16 21.249 30.300 18.013 1.00 0.00 H new ATOM 0 HG2 LYS A 16 23.385 31.318 18.397 1.00 0.00 H new ATOM 0 HG3 LYS A 16 22.848 30.721 19.955 1.00 0.00 H new ATOM 0 HD2 LYS A 16 24.253 28.597 19.454 1.00 0.00 H new ATOM 0 HD3 LYS A 16 24.956 29.502 18.128 1.00 0.00 H new ATOM 0 HE2 LYS A 16 25.654 31.295 19.752 1.00 0.00 H new ATOM 0 HE3 LYS A 16 24.999 30.337 21.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 27.367 29.993 20.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 26.532 28.552 20.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 27.166 29.480 19.219 1.00 0.00 H new ATOM 212 N VAL A 17 19.763 29.609 20.468 1.00 0.00 N ATOM 213 CA VAL A 17 19.129 30.161 21.682 1.00 0.00 C ATOM 214 C VAL A 17 18.864 29.057 22.713 1.00 0.00 C ATOM 215 O VAL A 17 19.054 29.274 23.907 1.00 0.00 O ATOM 216 CB VAL A 17 17.813 30.900 21.352 1.00 0.00 C ATOM 217 CG1 VAL A 17 17.284 31.659 22.575 1.00 0.00 C ATOM 218 CG2 VAL A 17 17.983 31.927 20.224 1.00 0.00 C ATOM 0 H VAL A 17 19.207 29.744 19.623 1.00 0.00 H new ATOM 0 HA VAL A 17 19.827 30.882 22.108 1.00 0.00 H new ATOM 0 HB VAL A 17 17.114 30.124 21.039 1.00 0.00 H new ATOM 0 HG11 VAL A 17 16.357 32.170 22.313 1.00 0.00 H new ATOM 0 HG12 VAL A 17 17.094 30.956 23.386 1.00 0.00 H new ATOM 0 HG13 VAL A 17 18.024 32.392 22.896 1.00 0.00 H new ATOM 0 HG21 VAL A 17 17.029 32.418 20.032 1.00 0.00 H new ATOM 0 HG22 VAL A 17 18.721 32.672 20.519 1.00 0.00 H new ATOM 0 HG23 VAL A 17 18.320 31.421 19.319 1.00 0.00 H new ATOM 228 N SER A 18 18.509 27.849 22.260 1.00 0.00 N ATOM 229 CA SER A 18 18.303 26.668 23.102 1.00 0.00 C ATOM 230 C SER A 18 19.595 26.184 23.771 1.00 0.00 C ATOM 231 O SER A 18 19.599 25.949 24.978 1.00 0.00 O ATOM 232 CB SER A 18 17.666 25.554 22.265 1.00 0.00 C ATOM 233 OG SER A 18 18.607 25.080 21.328 1.00 0.00 O ATOM 0 H SER A 18 18.353 27.662 21.269 1.00 0.00 H new ATOM 0 HA SER A 18 17.631 26.948 23.913 1.00 0.00 H new ATOM 0 HB2 SER A 18 17.337 24.740 22.911 1.00 0.00 H new ATOM 0 HB3 SER A 18 16.781 25.930 21.751 1.00 0.00 H new ATOM 0 HG SER A 18 18.247 25.183 20.422 1.00 0.00 H new ATOM 239 N GLN A 19 20.700 26.109 23.017 1.00 0.00 N ATOM 240 CA GLN A 19 22.029 25.794 23.536 1.00 0.00 C ATOM 241 C GLN A 19 22.496 26.884 24.515 1.00 0.00 C ATOM 242 O GLN A 19 22.960 26.567 25.604 1.00 0.00 O ATOM 243 CB GLN A 19 23.011 25.609 22.358 1.00 0.00 C ATOM 244 CG GLN A 19 22.573 24.480 21.403 1.00 0.00 C ATOM 245 CD GLN A 19 23.534 24.209 20.244 1.00 0.00 C ATOM 246 OE1 GLN A 19 24.482 24.941 19.976 1.00 0.00 O ATOM 247 NE2 GLN A 19 23.323 23.135 19.516 1.00 0.00 N ATOM 0 H GLN A 19 20.690 26.270 22.010 1.00 0.00 H new ATOM 0 HA GLN A 19 21.994 24.859 24.095 1.00 0.00 H new ATOM 0 HB2 GLN A 19 23.088 26.543 21.802 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.005 25.387 22.747 1.00 0.00 H new ATOM 0 HG2 GLN A 19 22.453 23.562 21.979 1.00 0.00 H new ATOM 0 HG3 GLN A 19 21.594 24.729 20.994 1.00 0.00 H new ATOM 0 HE21 GLN A 19 22.538 22.520 19.730 1.00 0.00 H new ATOM 0 HE22 GLN A 19 23.944 22.917 18.737 1.00 0.00 H new ATOM 256 N ASP A 20 22.289 28.163 24.176 1.00 0.00 N ATOM 257 CA ASP A 20 22.611 29.315 25.038 1.00 0.00 C ATOM 258 C ASP A 20 21.786 29.355 26.344 1.00 0.00 C ATOM 259 O ASP A 20 22.269 29.822 27.376 1.00 0.00 O ATOM 260 CB ASP A 20 22.408 30.599 24.217 1.00 0.00 C ATOM 261 CG ASP A 20 22.864 31.853 24.961 1.00 0.00 C ATOM 262 OD1 ASP A 20 22.034 32.438 25.701 1.00 0.00 O ATOM 263 OD2 ASP A 20 24.037 32.264 24.773 1.00 0.00 O ATOM 0 H ASP A 20 21.886 28.434 23.279 1.00 0.00 H new ATOM 0 HA ASP A 20 23.649 29.222 25.359 1.00 0.00 H new ATOM 0 HB2 ASP A 20 22.959 30.517 23.280 1.00 0.00 H new ATOM 0 HB3 ASP A 20 21.353 30.698 23.959 1.00 0.00 H new ATOM 268 N TYR A 21 20.565 28.819 26.335 1.00 0.00 N ATOM 269 CA TYR A 21 19.719 28.701 27.528 1.00 0.00 C ATOM 270 C TYR A 21 20.282 27.641 28.477 1.00 0.00 C ATOM 271 O TYR A 21 20.332 27.848 29.688 1.00 0.00 O ATOM 272 CB TYR A 21 18.272 28.390 27.116 1.00 0.00 C ATOM 273 CG TYR A 21 17.220 28.728 28.158 1.00 0.00 C ATOM 274 CD1 TYR A 21 16.714 30.043 28.213 1.00 0.00 C ATOM 275 CD2 TYR A 21 16.720 27.749 29.045 1.00 0.00 C ATOM 276 CE1 TYR A 21 15.721 30.378 29.151 1.00 0.00 C ATOM 277 CE2 TYR A 21 15.725 28.088 29.985 1.00 0.00 C ATOM 278 CZ TYR A 21 15.231 29.406 30.045 1.00 0.00 C ATOM 279 OH TYR A 21 14.283 29.753 30.953 1.00 0.00 O ATOM 0 H TYR A 21 20.129 28.450 25.490 1.00 0.00 H new ATOM 0 HA TYR A 21 19.716 29.650 28.065 1.00 0.00 H new ATOM 0 HB2 TYR A 21 18.045 28.938 26.202 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.198 27.329 26.878 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.090 30.794 27.534 1.00 0.00 H new ATOM 0 HD2 TYR A 21 17.100 26.739 29.003 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.332 31.385 29.186 1.00 0.00 H new ATOM 0 HE2 TYR A 21 15.341 27.337 30.659 1.00 0.00 H new ATOM 0 HH TYR A 21 14.048 28.972 31.496 1.00 0.00 H new ATOM 289 N CYS A 22 20.830 26.546 27.944 1.00 0.00 N ATOM 290 CA CYS A 22 21.456 25.517 28.764 1.00 0.00 C ATOM 291 C CYS A 22 22.696 26.059 29.493 1.00 0.00 C ATOM 292 O CYS A 22 22.874 25.752 30.673 1.00 0.00 O ATOM 293 CB CYS A 22 21.722 24.306 27.874 1.00 0.00 C ATOM 294 SG CYS A 22 22.638 22.947 28.637 1.00 0.00 S ATOM 0 H CYS A 22 20.850 26.353 26.943 1.00 0.00 H new ATOM 0 HA CYS A 22 20.795 25.199 29.570 1.00 0.00 H new ATOM 0 HB2 CYS A 22 20.765 23.921 27.523 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.273 24.640 26.995 1.00 0.00 H new ATOM 299 N LEU A 23 23.456 26.975 28.874 1.00 0.00 N ATOM 300 CA LEU A 23 24.625 27.603 29.514 1.00 0.00 C ATOM 301 C LEU A 23 24.266 28.365 30.803 1.00 0.00 C ATOM 302 O LEU A 23 25.063 28.382 31.744 1.00 0.00 O ATOM 303 CB LEU A 23 25.323 28.584 28.552 1.00 0.00 C ATOM 304 CG LEU A 23 25.737 28.033 27.181 1.00 0.00 C ATOM 305 CD1 LEU A 23 26.445 29.129 26.390 1.00 0.00 C ATOM 306 CD2 LEU A 23 26.651 26.817 27.286 1.00 0.00 C ATOM 0 H LEU A 23 23.281 27.300 27.923 1.00 0.00 H new ATOM 0 HA LEU A 23 25.293 26.782 29.772 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.658 29.432 28.390 1.00 0.00 H new ATOM 0 HB3 LEU A 23 26.215 28.968 29.047 1.00 0.00 H new ATOM 0 HG LEU A 23 24.828 27.712 26.672 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.741 28.741 25.415 1.00 0.00 H new ATOM 0 HD12 LEU A 23 25.770 29.974 26.255 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.331 29.456 26.934 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.912 26.470 26.286 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.559 27.090 27.824 1.00 0.00 H new ATOM 0 HD23 LEU A 23 26.137 26.021 27.824 1.00 0.00 H new ATOM 318 N LYS A 24 23.079 28.992 30.852 1.00 0.00 N ATOM 319 CA LYS A 24 22.669 29.963 31.892 1.00 0.00 C ATOM 320 C LYS A 24 21.426 29.538 32.689 1.00 0.00 C ATOM 321 O LYS A 24 20.951 30.293 33.542 1.00 0.00 O ATOM 322 CB LYS A 24 22.468 31.365 31.285 1.00 0.00 C ATOM 323 CG LYS A 24 23.481 31.766 30.196 1.00 0.00 C ATOM 324 CD LYS A 24 23.247 33.158 29.594 1.00 0.00 C ATOM 325 CE LYS A 24 21.792 33.462 29.215 1.00 0.00 C ATOM 326 NZ LYS A 24 21.164 32.434 28.357 1.00 0.00 N ATOM 0 H LYS A 24 22.354 28.836 30.151 1.00 0.00 H new ATOM 0 HA LYS A 24 23.490 29.991 32.608 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.465 31.418 30.861 1.00 0.00 H new ATOM 0 HB3 LYS A 24 22.514 32.100 32.089 1.00 0.00 H new ATOM 0 HG2 LYS A 24 24.485 31.731 30.620 1.00 0.00 H new ATOM 0 HG3 LYS A 24 23.447 31.027 29.396 1.00 0.00 H new ATOM 0 HD2 LYS A 24 23.585 33.908 30.309 1.00 0.00 H new ATOM 0 HD3 LYS A 24 23.868 33.262 28.704 1.00 0.00 H new ATOM 0 HE2 LYS A 24 21.205 33.567 30.127 1.00 0.00 H new ATOM 0 HE3 LYS A 24 21.755 34.422 28.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.134 32.579 28.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.542 32.510 27.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 21.373 31.489 28.738 1.00 0.00 H new ATOM 340 N ASN A 25 20.882 28.354 32.405 1.00 0.00 N ATOM 341 CA ASN A 25 19.670 27.812 33.036 1.00 0.00 C ATOM 342 C ASN A 25 19.691 26.278 33.231 1.00 0.00 C ATOM 343 O ASN A 25 18.880 25.753 33.991 1.00 0.00 O ATOM 344 CB ASN A 25 18.467 28.217 32.162 1.00 0.00 C ATOM 345 CG ASN A 25 17.178 28.289 32.954 1.00 0.00 C ATOM 346 OD1 ASN A 25 16.479 27.307 33.150 1.00 0.00 O ATOM 347 ND2 ASN A 25 16.832 29.449 33.450 1.00 0.00 N ATOM 0 H ASN A 25 21.282 27.724 31.709 1.00 0.00 H new ATOM 0 HA ASN A 25 19.604 28.228 34.041 1.00 0.00 H new ATOM 0 HB2 ASN A 25 18.664 29.186 31.704 1.00 0.00 H new ATOM 0 HB3 ASN A 25 18.352 27.498 31.350 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.978 29.534 34.001 1.00 0.00 H new ATOM 0 HD22 ASN A 25 17.416 30.269 33.286 1.00 0.00 H new ATOM 354 N CYS A 26 20.598 25.545 32.569 1.00 0.00 N ATOM 355 CA CYS A 26 20.656 24.074 32.571 1.00 0.00 C ATOM 356 C CYS A 26 19.367 23.391 32.049 1.00 0.00 C ATOM 357 O CYS A 26 18.958 22.328 32.530 1.00 0.00 O ATOM 358 CB CYS A 26 21.159 23.561 33.933 1.00 0.00 C ATOM 359 SG CYS A 26 22.748 24.273 34.442 1.00 0.00 S ATOM 0 H CYS A 26 21.332 25.969 32.002 1.00 0.00 H new ATOM 0 HA CYS A 26 21.395 23.768 31.830 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.411 23.784 34.694 1.00 0.00 H new ATOM 0 HB3 CYS A 26 21.255 22.476 33.889 1.00 0.00 H new ATOM 364 N ARG A 27 18.749 23.991 31.019 1.00 0.00 N ATOM 365 CA ARG A 27 17.620 23.473 30.218 1.00 0.00 C ATOM 366 C ARG A 27 17.796 23.850 28.745 1.00 0.00 C ATOM 367 O ARG A 27 18.485 24.821 28.454 1.00 0.00 O ATOM 368 CB ARG A 27 16.277 24.077 30.668 1.00 0.00 C ATOM 369 CG ARG A 27 15.981 24.010 32.172 1.00 0.00 C ATOM 370 CD ARG A 27 14.649 24.689 32.535 1.00 0.00 C ATOM 371 NE ARG A 27 13.530 24.230 31.700 1.00 0.00 N ATOM 372 CZ ARG A 27 12.755 23.183 31.888 1.00 0.00 C ATOM 373 NH1 ARG A 27 12.886 22.357 32.887 1.00 0.00 N ATOM 374 NH2 ARG A 27 11.819 22.959 31.019 1.00 0.00 N ATOM 0 H ARG A 27 19.042 24.914 30.699 1.00 0.00 H new ATOM 0 HA ARG A 27 17.613 22.392 30.358 1.00 0.00 H new ATOM 0 HB2 ARG A 27 16.249 25.122 30.358 1.00 0.00 H new ATOM 0 HB3 ARG A 27 15.475 23.565 30.137 1.00 0.00 H new ATOM 0 HG2 ARG A 27 15.953 22.967 32.489 1.00 0.00 H new ATOM 0 HG3 ARG A 27 16.792 24.488 32.721 1.00 0.00 H new ATOM 0 HD2 ARG A 27 14.420 24.492 33.582 1.00 0.00 H new ATOM 0 HD3 ARG A 27 14.756 25.769 32.430 1.00 0.00 H new ATOM 0 HE ARG A 27 13.329 24.792 30.873 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.622 22.505 33.578 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.253 21.562 32.978 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.703 23.585 30.222 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.199 22.157 31.132 1.00 0.00 H new ATOM 388 N CYS A 28 17.109 23.181 27.827 1.00 0.00 N ATOM 389 CA CYS A 28 16.940 23.669 26.457 1.00 0.00 C ATOM 390 C CYS A 28 15.728 24.619 26.378 1.00 0.00 C ATOM 391 O CYS A 28 14.655 24.302 26.909 1.00 0.00 O ATOM 392 CB CYS A 28 16.785 22.479 25.500 1.00 0.00 C ATOM 393 SG CYS A 28 18.110 21.241 25.517 1.00 0.00 S ATOM 0 H CYS A 28 16.653 22.287 28.007 1.00 0.00 H new ATOM 0 HA CYS A 28 17.824 24.233 26.158 1.00 0.00 H new ATOM 0 HB2 CYS A 28 15.846 21.976 25.732 1.00 0.00 H new ATOM 0 HB3 CYS A 28 16.696 22.868 24.486 1.00 0.00 H new ATOM 398 N ILE A 29 15.853 25.763 25.692 1.00 0.00 N ATOM 399 CA ILE A 29 14.702 26.659 25.455 1.00 0.00 C ATOM 400 C ILE A 29 13.658 25.958 24.571 1.00 0.00 C ATOM 401 O ILE A 29 14.011 25.338 23.560 1.00 0.00 O ATOM 402 CB ILE A 29 15.120 28.060 24.928 1.00 0.00 C ATOM 403 CG1 ILE A 29 14.231 29.145 25.571 1.00 0.00 C ATOM 404 CG2 ILE A 29 15.084 28.187 23.394 1.00 0.00 C ATOM 405 CD1 ILE A 29 14.616 30.584 25.203 1.00 0.00 C ATOM 0 H ILE A 29 16.731 26.093 25.292 1.00 0.00 H new ATOM 0 HA ILE A 29 14.232 26.864 26.417 1.00 0.00 H new ATOM 0 HB ILE A 29 16.162 28.199 25.217 1.00 0.00 H new ATOM 0 HG12 ILE A 29 13.197 28.972 25.274 1.00 0.00 H new ATOM 0 HG13 ILE A 29 14.274 29.037 26.655 1.00 0.00 H new ATOM 0 HG21 ILE A 29 15.389 29.193 23.105 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.766 27.460 22.953 1.00 0.00 H new ATOM 0 HG23 ILE A 29 14.072 27.998 23.037 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.939 31.280 25.699 1.00 0.00 H new ATOM 0 HD12 ILE A 29 15.639 30.781 25.525 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.544 30.715 24.123 1.00 0.00 H new ATOM 417 N ARG A 30 12.383 26.001 24.969 1.00 0.00 N ATOM 418 CA ARG A 30 11.291 25.281 24.288 1.00 0.00 C ATOM 419 C ARG A 30 10.685 26.087 23.143 1.00 0.00 C ATOM 420 O ARG A 30 10.353 27.273 23.342 1.00 0.00 O ATOM 421 CB ARG A 30 10.289 24.741 25.326 1.00 0.00 C ATOM 422 CG ARG A 30 9.357 25.794 25.950 1.00 0.00 C ATOM 423 CD ARG A 30 8.799 25.361 27.316 1.00 0.00 C ATOM 424 NE ARG A 30 8.044 24.102 27.248 1.00 0.00 N ATOM 425 CZ ARG A 30 6.737 23.934 27.234 1.00 0.00 C ATOM 426 NH1 ARG A 30 5.876 24.900 27.362 1.00 0.00 N ATOM 427 NH2 ARG A 30 6.228 22.750 27.092 1.00 0.00 N ATOM 428 OXT ARG A 30 10.595 25.539 22.022 1.00 0.00 O ATOM 0 H ARG A 30 12.072 26.539 25.778 1.00 0.00 H new ATOM 0 HA ARG A 30 11.695 24.405 23.781 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.677 23.974 24.851 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.847 24.254 26.126 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.901 26.731 26.065 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.528 25.988 25.269 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.623 25.248 28.021 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.152 26.147 27.705 1.00 0.00 H new ATOM 0 HE ARG A 30 8.603 23.250 27.206 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.200 25.860 27.482 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.876 24.698 27.342 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.840 21.941 26.990 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.215 22.628 27.082 1.00 0.00 H new TER 442 ARG A 30