USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 231 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 180:sc= 0.379 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.312 K(o=0.067,f=-0.92) USER MOD Set 2.1: A 7 GLN : amide:sc= 0.631 K(o=1.6,f=-0.53) USER MOD Set 2.2: A 17 THR OG1 : rot -155:sc= 1.01 USER MOD Set 3.1: A 1 THR N :NH3+ 153:sc= 1.16 (180deg=-0.0485) USER MOD Set 3.2: A 3 SER OG : rot -173:sc= 1.11 USER MOD Single : A 1 THR OG1 : rot 180:sc= -0.0391 USER MOD Single : A 2 GLN : amide:sc= 0.0997 K(o=0.1,f=-2.1!) USER MOD Single : A 4 HIS : no HD1:sc= 0.445 K(o=0.45,f=-2.1!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -28:sc= 0.0977 USER MOD Single : A 24 THR OG1 : rot 136:sc= 1.34 USER MOD Single : A 26 GLN : amide:sc= -0.949 K(o=-0.95,f=-1.9) USER MOD Single : A 29 ASN : amide:sc= -0.0666 K(o=-0.067,f=-1.3) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -61:sc= 1.45 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 0.053 -7.856 -10.208 1.00 0.00 N ATOM 2 CA THR A 1 -1.264 -7.298 -10.653 1.00 0.00 C ATOM 3 C THR A 1 -1.350 -5.767 -10.387 1.00 0.00 C ATOM 4 O THR A 1 -0.323 -5.110 -10.549 1.00 0.00 O ATOM 5 CB THR A 1 -2.424 -8.109 -10.026 1.00 0.00 C ATOM 6 OG1 THR A 1 -3.667 -7.550 -10.383 1.00 0.00 O ATOM 7 CG2 THR A 1 -2.354 -8.180 -8.500 1.00 0.00 C ATOM 0 H1 THR A 1 -0.060 -8.860 -9.963 1.00 0.00 H new ATOM 0 H2 THR A 1 0.747 -7.763 -10.977 1.00 0.00 H new ATOM 0 H3 THR A 1 0.388 -7.332 -9.374 1.00 0.00 H new ATOM 0 HA THR A 1 -1.356 -7.406 -11.734 1.00 0.00 H new ATOM 0 HB THR A 1 -2.323 -9.121 -10.419 1.00 0.00 H new ATOM 0 HG1 THR A 1 -4.390 -8.075 -9.980 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.195 -8.762 -8.124 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.420 -8.656 -8.200 1.00 0.00 H new ATOM 0 HG23 THR A 1 -2.396 -7.172 -8.087 1.00 0.00 H new ATOM 17 N GLN A 2 -2.446 -5.199 -9.858 1.00 0.00 N ATOM 18 CA GLN A 2 -2.374 -4.043 -8.939 1.00 0.00 C ATOM 19 C GLN A 2 -1.502 -4.403 -7.713 1.00 0.00 C ATOM 20 O GLN A 2 -2.026 -4.775 -6.668 1.00 0.00 O ATOM 21 CB GLN A 2 -3.774 -3.552 -8.509 1.00 0.00 C ATOM 22 CG GLN A 2 -4.437 -2.603 -9.523 1.00 0.00 C ATOM 23 CD GLN A 2 -4.674 -3.224 -10.896 1.00 0.00 C ATOM 24 OE1 GLN A 2 -4.916 -4.413 -11.043 1.00 0.00 O ATOM 25 NE2 GLN A 2 -4.594 -2.441 -11.953 1.00 0.00 N ATOM 0 H GLN A 2 -3.395 -5.520 -10.049 1.00 0.00 H new ATOM 0 HA GLN A 2 -1.909 -3.215 -9.473 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.421 -4.416 -8.357 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.691 -3.043 -7.549 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.392 -2.267 -9.119 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.811 -1.718 -9.640 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.392 -1.448 -11.838 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -4.734 -2.828 -12.886 1.00 0.00 H new ATOM 34 N SER A 3 -0.182 -4.386 -7.918 1.00 0.00 N ATOM 35 CA SER A 3 0.875 -4.756 -6.964 1.00 0.00 C ATOM 36 C SER A 3 1.864 -3.566 -6.833 1.00 0.00 C ATOM 37 O SER A 3 1.767 -2.770 -5.903 1.00 0.00 O ATOM 38 CB SER A 3 1.561 -6.071 -7.408 1.00 0.00 C ATOM 39 OG SER A 3 0.637 -7.129 -7.683 1.00 0.00 O ATOM 0 H SER A 3 0.206 -4.094 -8.815 1.00 0.00 H new ATOM 0 HA SER A 3 0.456 -4.951 -5.977 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.157 -5.878 -8.300 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.250 -6.394 -6.628 1.00 0.00 H new ATOM 0 HG SER A 3 1.130 -7.959 -7.850 1.00 0.00 H new ATOM 45 N HIS A 4 2.713 -3.342 -7.852 1.00 0.00 N ATOM 46 CA HIS A 4 3.508 -2.110 -7.998 1.00 0.00 C ATOM 47 C HIS A 4 2.631 -0.829 -7.926 1.00 0.00 C ATOM 48 O HIS A 4 2.689 -0.044 -6.986 1.00 0.00 O ATOM 49 CB HIS A 4 4.328 -2.152 -9.306 1.00 0.00 C ATOM 50 CG HIS A 4 5.050 -3.446 -9.592 1.00 0.00 C ATOM 51 ND1 HIS A 4 4.359 -4.563 -10.067 1.00 0.00 N ATOM 52 CD2 HIS A 4 6.379 -3.759 -9.488 1.00 0.00 C ATOM 53 CE1 HIS A 4 5.303 -5.489 -10.264 1.00 0.00 C ATOM 54 NE2 HIS A 4 6.528 -5.058 -9.932 1.00 0.00 N ATOM 0 H HIS A 4 2.868 -4.016 -8.602 1.00 0.00 H new ATOM 0 HA HIS A 4 4.197 -2.063 -7.155 1.00 0.00 H new ATOM 0 HB2 HIS A 4 3.657 -1.941 -10.139 1.00 0.00 H new ATOM 0 HB3 HIS A 4 5.063 -1.348 -9.277 1.00 0.00 H new ATOM 0 HD2 HIS A 4 7.164 -3.111 -9.126 1.00 0.00 H new ATOM 0 HE1 HIS A 4 5.100 -6.477 -10.649 1.00 0.00 H new ATOM 0 HE2 HIS A 4 7.399 -5.586 -9.995 1.00 0.00 H new ATOM 62 N ALA A 5 1.746 -0.643 -8.913 1.00 0.00 N ATOM 63 CA ALA A 5 0.746 0.431 -8.932 1.00 0.00 C ATOM 64 C ALA A 5 -0.518 0.050 -8.117 1.00 0.00 C ATOM 65 O ALA A 5 -1.601 -0.129 -8.671 1.00 0.00 O ATOM 66 CB ALA A 5 0.454 0.789 -10.398 1.00 0.00 C ATOM 0 H ALA A 5 1.704 -1.245 -9.735 1.00 0.00 H new ATOM 0 HA ALA A 5 1.132 1.321 -8.435 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.288 1.587 -10.437 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.372 1.124 -10.881 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.070 -0.089 -10.917 1.00 0.00 H new ATOM 72 N GLY A 6 -0.364 -0.108 -6.798 1.00 0.00 N ATOM 73 CA GLY A 6 -1.441 -0.406 -5.841 1.00 0.00 C ATOM 74 C GLY A 6 -1.056 -0.090 -4.380 1.00 0.00 C ATOM 75 O GLY A 6 0.021 -0.466 -3.930 1.00 0.00 O ATOM 0 H GLY A 6 0.548 -0.029 -6.348 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.327 0.169 -6.110 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.708 -1.460 -5.920 1.00 0.00 H new ATOM 79 N GLN A 7 -1.910 0.609 -3.626 1.00 0.00 N ATOM 80 CA GLN A 7 -1.719 0.861 -2.185 1.00 0.00 C ATOM 81 C GLN A 7 -2.307 -0.282 -1.318 1.00 0.00 C ATOM 82 O GLN A 7 -3.334 -0.854 -1.669 1.00 0.00 O ATOM 83 CB GLN A 7 -2.327 2.235 -1.838 1.00 0.00 C ATOM 84 CG GLN A 7 -1.989 2.653 -0.393 1.00 0.00 C ATOM 85 CD GLN A 7 -2.446 4.057 0.000 1.00 0.00 C ATOM 86 OE1 GLN A 7 -3.129 4.759 -0.727 1.00 0.00 O ATOM 87 NE2 GLN A 7 -2.096 4.504 1.190 1.00 0.00 N ATOM 0 H GLN A 7 -2.765 1.023 -3.999 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.653 0.881 -1.958 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.951 2.986 -2.533 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.409 2.198 -1.964 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.442 1.936 0.291 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.910 2.587 -0.255 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.525 3.924 1.805 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.396 5.430 1.496 1.00 0.00 H new ATOM 96 N CYS A 8 -1.687 -0.634 -0.182 1.00 0.00 N ATOM 97 CA CYS A 8 -2.285 -1.587 0.778 1.00 0.00 C ATOM 98 C CYS A 8 -3.103 -0.887 1.891 1.00 0.00 C ATOM 99 O CYS A 8 -4.284 -1.162 2.088 1.00 0.00 O ATOM 100 CB CYS A 8 -1.213 -2.547 1.324 1.00 0.00 C ATOM 101 SG CYS A 8 0.114 -1.842 2.333 1.00 0.00 S ATOM 0 H CYS A 8 -0.774 -0.277 0.098 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.015 -2.189 0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.717 -3.309 1.918 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.755 -3.055 0.476 1.00 0.00 H new ATOM 106 N GLY A 9 -2.463 0.042 2.607 1.00 0.00 N ATOM 107 CA GLY A 9 -3.021 0.752 3.766 1.00 0.00 C ATOM 108 C GLY A 9 -1.919 1.388 4.628 1.00 0.00 C ATOM 109 O GLY A 9 -1.217 0.690 5.353 1.00 0.00 O ATOM 0 H GLY A 9 -1.509 0.332 2.390 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.707 1.527 3.423 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.602 0.058 4.373 1.00 0.00 H new ATOM 113 N GLY A 10 -1.705 2.704 4.500 1.00 0.00 N ATOM 114 CA GLY A 10 -0.567 3.411 5.108 1.00 0.00 C ATOM 115 C GLY A 10 -0.820 4.100 6.469 1.00 0.00 C ATOM 116 O GLY A 10 -1.949 4.140 6.960 1.00 0.00 O ATOM 0 H GLY A 10 -2.323 3.315 3.966 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.247 2.698 5.235 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.222 4.168 4.403 1.00 0.00 H new ATOM 120 N ILE A 11 0.215 4.739 7.042 1.00 0.00 N ATOM 121 CA ILE A 11 0.103 5.592 8.248 1.00 0.00 C ATOM 122 C ILE A 11 -0.941 6.719 8.051 1.00 0.00 C ATOM 123 O ILE A 11 -0.617 7.803 7.577 1.00 0.00 O ATOM 124 CB ILE A 11 1.477 6.159 8.698 1.00 0.00 C ATOM 125 CG1 ILE A 11 2.470 5.020 9.017 1.00 0.00 C ATOM 126 CG2 ILE A 11 1.330 7.086 9.928 1.00 0.00 C ATOM 127 CD1 ILE A 11 3.841 5.552 9.459 1.00 0.00 C ATOM 0 H ILE A 11 1.166 4.680 6.679 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.252 4.951 9.055 1.00 0.00 H new ATOM 0 HB ILE A 11 1.870 6.746 7.868 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.056 4.389 9.804 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.593 4.391 8.136 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.310 7.466 10.217 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.677 7.922 9.678 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.900 6.525 10.757 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.505 4.714 9.672 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.269 6.161 8.663 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.724 6.159 10.356 1.00 0.00 H new ATOM 139 N GLY A 12 -2.203 6.448 8.394 1.00 0.00 N ATOM 140 CA GLY A 12 -3.336 7.377 8.254 1.00 0.00 C ATOM 141 C GLY A 12 -4.399 6.965 7.214 1.00 0.00 C ATOM 142 O GLY A 12 -5.546 7.398 7.297 1.00 0.00 O ATOM 0 H GLY A 12 -2.477 5.549 8.790 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.822 7.481 9.224 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.948 8.359 7.984 1.00 0.00 H new ATOM 146 N TYR A 13 -4.038 6.141 6.221 1.00 0.00 N ATOM 147 CA TYR A 13 -4.813 5.911 4.990 1.00 0.00 C ATOM 148 C TYR A 13 -5.470 4.509 4.982 1.00 0.00 C ATOM 149 O TYR A 13 -5.091 3.626 4.214 1.00 0.00 O ATOM 150 CB TYR A 13 -3.900 6.201 3.775 1.00 0.00 C ATOM 151 CG TYR A 13 -4.579 6.650 2.480 1.00 0.00 C ATOM 152 CD1 TYR A 13 -5.816 6.104 2.058 1.00 0.00 C ATOM 153 CD2 TYR A 13 -3.973 7.666 1.700 1.00 0.00 C ATOM 154 CE1 TYR A 13 -6.462 6.611 0.908 1.00 0.00 C ATOM 155 CE2 TYR A 13 -4.614 8.156 0.544 1.00 0.00 C ATOM 156 CZ TYR A 13 -5.859 7.636 0.155 1.00 0.00 C ATOM 157 OH TYR A 13 -6.487 8.135 -0.941 1.00 0.00 O ATOM 0 H TYR A 13 -3.174 5.600 6.251 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.658 6.597 4.935 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.185 6.971 4.066 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.327 5.299 3.560 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.267 5.297 2.617 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.014 8.067 1.993 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.419 6.212 0.607 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.147 8.933 -0.043 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.934 8.837 -1.344 1.00 0.00 H new ATOM 167 N SER A 14 -6.469 4.314 5.854 1.00 0.00 N ATOM 168 CA SER A 14 -7.190 3.040 6.053 1.00 0.00 C ATOM 169 C SER A 14 -8.355 2.768 5.071 1.00 0.00 C ATOM 170 O SER A 14 -8.681 1.609 4.825 1.00 0.00 O ATOM 171 CB SER A 14 -7.679 2.935 7.509 1.00 0.00 C ATOM 172 OG SER A 14 -8.319 1.690 7.733 1.00 0.00 O ATOM 0 H SER A 14 -6.811 5.059 6.461 1.00 0.00 H new ATOM 0 HA SER A 14 -6.458 2.263 5.831 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.835 3.044 8.190 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.370 3.749 7.726 1.00 0.00 H new ATOM 0 HG SER A 14 -8.622 1.641 8.664 1.00 0.00 H new ATOM 178 N GLY A 15 -9.025 3.809 4.555 1.00 0.00 N ATOM 179 CA GLY A 15 -10.204 3.650 3.690 1.00 0.00 C ATOM 180 C GLY A 15 -9.948 3.041 2.287 1.00 0.00 C ATOM 181 O GLY A 15 -8.818 2.678 1.958 1.00 0.00 O ATOM 0 H GLY A 15 -8.766 4.781 4.724 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -10.927 3.021 4.209 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.667 4.628 3.559 1.00 0.00 H new ATOM 185 N PRO A 16 -11.002 2.935 1.448 1.00 0.00 N ATOM 186 CA PRO A 16 -10.976 2.330 0.104 1.00 0.00 C ATOM 187 C PRO A 16 -9.844 2.786 -0.857 1.00 0.00 C ATOM 188 O PRO A 16 -10.070 3.568 -1.774 1.00 0.00 O ATOM 189 CB PRO A 16 -12.387 2.573 -0.462 1.00 0.00 C ATOM 190 CG PRO A 16 -13.264 2.566 0.786 1.00 0.00 C ATOM 191 CD PRO A 16 -12.375 3.286 1.803 1.00 0.00 C ATOM 0 HA PRO A 16 -10.724 1.273 0.195 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.450 3.522 -0.994 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.680 1.793 -1.165 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -14.207 3.089 0.625 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.512 1.554 1.105 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -12.527 4.365 1.761 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.609 2.971 2.820 1.00 0.00 H new ATOM 199 N THR A 17 -8.632 2.250 -0.674 1.00 0.00 N ATOM 200 CA THR A 17 -7.450 2.392 -1.564 1.00 0.00 C ATOM 201 C THR A 17 -6.735 1.052 -1.882 1.00 0.00 C ATOM 202 O THR A 17 -5.652 1.021 -2.463 1.00 0.00 O ATOM 203 CB THR A 17 -6.469 3.410 -0.946 1.00 0.00 C ATOM 204 OG1 THR A 17 -5.533 3.855 -1.903 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.708 2.870 0.272 1.00 0.00 C ATOM 0 H THR A 17 -8.427 1.672 0.141 1.00 0.00 H new ATOM 0 HA THR A 17 -7.815 2.754 -2.525 1.00 0.00 H new ATOM 0 HB THR A 17 -7.092 4.238 -0.607 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.720 4.159 -1.448 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.037 3.640 0.653 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.418 2.590 1.050 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.127 1.995 -0.020 1.00 0.00 H new ATOM 213 N VAL A 18 -7.321 -0.077 -1.460 1.00 0.00 N ATOM 214 CA VAL A 18 -6.643 -1.380 -1.351 1.00 0.00 C ATOM 215 C VAL A 18 -6.300 -2.081 -2.692 1.00 0.00 C ATOM 216 O VAL A 18 -7.104 -2.139 -3.622 1.00 0.00 O ATOM 217 CB VAL A 18 -7.434 -2.303 -0.394 1.00 0.00 C ATOM 218 CG1 VAL A 18 -8.807 -2.718 -0.951 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.621 -3.555 -0.022 1.00 0.00 C ATOM 0 H VAL A 18 -8.301 -0.113 -1.178 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.660 -1.165 -0.932 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.613 -1.711 0.504 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.311 -3.364 -0.232 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.412 -1.829 -1.126 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.672 -3.255 -1.890 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.206 -4.182 0.651 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -6.383 -4.116 -0.926 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.697 -3.255 0.472 1.00 0.00 H new ATOM 229 N CYS A 19 -5.091 -2.644 -2.768 1.00 0.00 N ATOM 230 CA CYS A 19 -4.559 -3.439 -3.880 1.00 0.00 C ATOM 231 C CYS A 19 -5.273 -4.786 -4.172 1.00 0.00 C ATOM 232 O CYS A 19 -6.157 -5.235 -3.445 1.00 0.00 O ATOM 233 CB CYS A 19 -3.063 -3.653 -3.611 1.00 0.00 C ATOM 234 SG CYS A 19 -2.629 -4.600 -2.131 1.00 0.00 S ATOM 0 H CYS A 19 -4.416 -2.552 -2.009 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.745 -2.870 -4.791 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.631 -4.157 -4.476 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.587 -2.675 -3.541 1.00 0.00 H new ATOM 239 N ALA A 20 -4.845 -5.457 -5.252 1.00 0.00 N ATOM 240 CA ALA A 20 -5.261 -6.823 -5.614 1.00 0.00 C ATOM 241 C ALA A 20 -4.263 -7.911 -5.127 1.00 0.00 C ATOM 242 O ALA A 20 -3.303 -7.629 -4.417 1.00 0.00 O ATOM 243 CB ALA A 20 -5.498 -6.865 -7.135 1.00 0.00 C ATOM 0 H ALA A 20 -4.183 -5.055 -5.916 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.190 -7.064 -5.097 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.807 -7.868 -7.427 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.279 -6.152 -7.401 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.576 -6.604 -7.654 1.00 0.00 H new ATOM 249 N SER A 21 -4.478 -9.175 -5.523 1.00 0.00 N ATOM 250 CA SER A 21 -3.664 -10.351 -5.144 1.00 0.00 C ATOM 251 C SER A 21 -2.134 -10.108 -5.022 1.00 0.00 C ATOM 252 O SER A 21 -1.447 -9.976 -6.037 1.00 0.00 O ATOM 253 CB SER A 21 -3.934 -11.496 -6.135 1.00 0.00 C ATOM 254 OG SER A 21 -3.274 -12.680 -5.716 1.00 0.00 O ATOM 0 H SER A 21 -5.252 -9.420 -6.140 1.00 0.00 H new ATOM 0 HA SER A 21 -3.982 -10.605 -4.133 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.006 -11.677 -6.208 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.590 -11.213 -7.130 1.00 0.00 H new ATOM 0 HG SER A 21 -3.456 -13.400 -6.355 1.00 0.00 H new ATOM 260 N GLY A 22 -1.611 -10.087 -3.790 1.00 0.00 N ATOM 261 CA GLY A 22 -0.192 -9.837 -3.468 1.00 0.00 C ATOM 262 C GLY A 22 0.193 -10.146 -2.002 1.00 0.00 C ATOM 263 O GLY A 22 1.175 -10.833 -1.749 1.00 0.00 O ATOM 0 H GLY A 22 -2.179 -10.249 -2.959 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.430 -10.440 -4.129 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.038 -8.793 -3.679 1.00 0.00 H new ATOM 267 N THR A 23 -0.605 -9.664 -1.040 1.00 0.00 N ATOM 268 CA THR A 23 -0.470 -9.825 0.433 1.00 0.00 C ATOM 269 C THR A 23 0.779 -9.246 1.131 1.00 0.00 C ATOM 270 O THR A 23 0.662 -8.794 2.269 1.00 0.00 O ATOM 271 CB THR A 23 -0.800 -11.241 0.956 1.00 0.00 C ATOM 272 OG1 THR A 23 -1.117 -11.161 2.332 1.00 0.00 O ATOM 273 CG2 THR A 23 0.306 -12.293 0.817 1.00 0.00 C ATOM 0 H THR A 23 -1.426 -9.108 -1.278 1.00 0.00 H new ATOM 0 HA THR A 23 -1.263 -9.145 0.746 1.00 0.00 H new ATOM 0 HB THR A 23 -1.625 -11.573 0.325 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.654 -10.395 2.730 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.044 -13.244 1.218 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.562 -12.415 -0.236 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.188 -11.969 1.369 1.00 0.00 H new ATOM 281 N THR A 24 1.958 -9.246 0.503 1.00 0.00 N ATOM 282 CA THR A 24 3.085 -8.367 0.886 1.00 0.00 C ATOM 283 C THR A 24 2.799 -6.865 0.659 1.00 0.00 C ATOM 284 O THR A 24 1.842 -6.490 -0.025 1.00 0.00 O ATOM 285 CB THR A 24 4.359 -8.738 0.101 1.00 0.00 C ATOM 286 OG1 THR A 24 4.052 -8.927 -1.262 1.00 0.00 O ATOM 287 CG2 THR A 24 5.027 -10.010 0.621 1.00 0.00 C ATOM 0 H THR A 24 2.166 -9.855 -0.289 1.00 0.00 H new ATOM 0 HA THR A 24 3.226 -8.527 1.955 1.00 0.00 H new ATOM 0 HB THR A 24 5.053 -7.908 0.235 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.733 -8.489 -1.814 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.918 -10.221 0.030 1.00 0.00 H new ATOM 0 HG22 THR A 24 5.308 -9.872 1.665 1.00 0.00 H new ATOM 0 HG23 THR A 24 4.332 -10.845 0.540 1.00 0.00 H new ATOM 295 N CYS A 25 3.617 -6.001 1.272 1.00 0.00 N ATOM 296 CA CYS A 25 3.597 -4.543 1.097 1.00 0.00 C ATOM 297 C CYS A 25 4.884 -3.852 1.629 1.00 0.00 C ATOM 298 O CYS A 25 5.396 -4.234 2.682 1.00 0.00 O ATOM 299 CB CYS A 25 2.334 -3.982 1.774 1.00 0.00 C ATOM 300 SG CYS A 25 1.902 -2.316 1.251 1.00 0.00 S ATOM 0 H CYS A 25 4.336 -6.308 1.927 1.00 0.00 H new ATOM 0 HA CYS A 25 3.572 -4.325 0.029 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.496 -4.647 1.564 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.481 -3.986 2.854 1.00 0.00 H new ATOM 305 N GLN A 26 5.369 -2.794 0.959 1.00 0.00 N ATOM 306 CA GLN A 26 6.538 -1.984 1.370 1.00 0.00 C ATOM 307 C GLN A 26 6.272 -0.456 1.411 1.00 0.00 C ATOM 308 O GLN A 26 5.146 0.005 1.223 1.00 0.00 O ATOM 309 CB GLN A 26 7.764 -2.389 0.524 1.00 0.00 C ATOM 310 CG GLN A 26 7.788 -1.744 -0.882 1.00 0.00 C ATOM 311 CD GLN A 26 8.552 -0.424 -0.945 1.00 0.00 C ATOM 312 OE1 GLN A 26 8.028 0.610 -1.322 1.00 0.00 O ATOM 313 NE2 GLN A 26 9.808 -0.404 -0.537 1.00 0.00 N ATOM 0 H GLN A 26 4.949 -2.465 0.090 1.00 0.00 H new ATOM 0 HA GLN A 26 6.756 -2.213 2.413 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.672 -2.109 1.058 1.00 0.00 H new ATOM 0 HB3 GLN A 26 7.779 -3.474 0.417 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.237 -2.446 -1.585 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.763 -1.575 -1.211 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.255 -1.264 -0.220 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.331 0.472 -0.539 1.00 0.00 H new ATOM 322 N VAL A 27 7.303 0.347 1.704 1.00 0.00 N ATOM 323 CA VAL A 27 7.214 1.791 1.994 1.00 0.00 C ATOM 324 C VAL A 27 8.060 2.688 1.047 1.00 0.00 C ATOM 325 O VAL A 27 9.287 2.679 1.109 1.00 0.00 O ATOM 326 CB VAL A 27 7.532 2.015 3.494 1.00 0.00 C ATOM 327 CG1 VAL A 27 8.830 1.339 3.975 1.00 0.00 C ATOM 328 CG2 VAL A 27 7.561 3.507 3.875 1.00 0.00 C ATOM 0 H VAL A 27 8.261 -0.001 1.748 1.00 0.00 H new ATOM 0 HA VAL A 27 6.194 2.115 1.789 1.00 0.00 H new ATOM 0 HB VAL A 27 6.704 1.529 4.009 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.977 1.546 5.035 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.758 0.262 3.822 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.675 1.730 3.409 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.788 3.607 4.936 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.327 4.017 3.290 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.589 3.954 3.668 1.00 0.00 H new ATOM 338 N LEU A 28 7.411 3.527 0.224 1.00 0.00 N ATOM 339 CA LEU A 28 8.058 4.624 -0.527 1.00 0.00 C ATOM 340 C LEU A 28 8.311 5.835 0.398 1.00 0.00 C ATOM 341 O LEU A 28 9.436 6.283 0.602 1.00 0.00 O ATOM 342 CB LEU A 28 7.187 5.070 -1.724 1.00 0.00 C ATOM 343 CG LEU A 28 7.159 4.085 -2.909 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.168 2.942 -2.674 1.00 0.00 C ATOM 345 CD2 LEU A 28 6.730 4.825 -4.188 1.00 0.00 C ATOM 0 H LEU A 28 6.407 3.464 0.057 1.00 0.00 H new ATOM 0 HA LEU A 28 9.009 4.249 -0.905 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.166 5.224 -1.374 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.551 6.034 -2.080 1.00 0.00 H new ATOM 0 HG LEU A 28 8.163 3.672 -3.010 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.178 2.270 -3.532 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.454 2.391 -1.778 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.166 3.350 -2.545 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.711 4.126 -5.024 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.736 5.249 -4.047 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.439 5.625 -4.400 1.00 0.00 H new ATOM 357 N ASN A 29 7.225 6.356 0.975 1.00 0.00 N ATOM 358 CA ASN A 29 7.196 7.363 2.037 1.00 0.00 C ATOM 359 C ASN A 29 6.247 6.903 3.175 1.00 0.00 C ATOM 360 O ASN A 29 5.213 6.303 2.886 1.00 0.00 O ATOM 361 CB ASN A 29 6.802 8.724 1.425 1.00 0.00 C ATOM 362 CG ASN A 29 5.396 8.728 0.824 1.00 0.00 C ATOM 363 OD1 ASN A 29 5.104 8.041 -0.136 1.00 0.00 O ATOM 364 ND2 ASN A 29 4.480 9.503 1.373 1.00 0.00 N ATOM 0 H ASN A 29 6.287 6.068 0.696 1.00 0.00 H new ATOM 0 HA ASN A 29 8.181 7.482 2.489 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.864 9.493 2.195 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.522 8.989 0.651 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.534 9.523 0.992 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.718 10.082 2.178 1.00 0.00 H new ATOM 371 N PRO A 30 6.562 7.156 4.460 1.00 0.00 N ATOM 372 CA PRO A 30 5.839 6.590 5.611 1.00 0.00 C ATOM 373 C PRO A 30 4.294 6.686 5.551 1.00 0.00 C ATOM 374 O PRO A 30 3.586 5.764 5.949 1.00 0.00 O ATOM 375 CB PRO A 30 6.468 7.244 6.858 1.00 0.00 C ATOM 376 CG PRO A 30 7.353 8.376 6.328 1.00 0.00 C ATOM 377 CD PRO A 30 7.711 7.922 4.914 1.00 0.00 C ATOM 0 HA PRO A 30 5.961 5.507 5.626 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.700 7.629 7.529 1.00 0.00 H new ATOM 0 HB3 PRO A 30 7.054 6.521 7.426 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.824 9.329 6.321 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.243 8.510 6.943 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.899 8.775 4.262 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.616 7.314 4.912 1.00 0.00 H new ATOM 385 N TYR A 31 3.765 7.781 4.998 1.00 0.00 N ATOM 386 CA TYR A 31 2.325 8.030 4.814 1.00 0.00 C ATOM 387 C TYR A 31 1.665 7.329 3.576 1.00 0.00 C ATOM 388 O TYR A 31 0.467 7.490 3.353 1.00 0.00 O ATOM 389 CB TYR A 31 2.113 9.560 4.894 1.00 0.00 C ATOM 390 CG TYR A 31 2.552 10.184 6.224 1.00 0.00 C ATOM 391 CD1 TYR A 31 1.674 10.175 7.333 1.00 0.00 C ATOM 392 CD2 TYR A 31 3.878 10.651 6.400 1.00 0.00 C ATOM 393 CE1 TYR A 31 2.137 10.549 8.614 1.00 0.00 C ATOM 394 CE2 TYR A 31 4.334 11.040 7.681 1.00 0.00 C ATOM 395 CZ TYR A 31 3.466 10.967 8.788 1.00 0.00 C ATOM 396 OH TYR A 31 3.913 11.300 10.027 1.00 0.00 O ATOM 0 H TYR A 31 4.344 8.547 4.653 1.00 0.00 H new ATOM 0 HA TYR A 31 1.775 7.541 5.618 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.664 10.035 4.083 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.057 9.779 4.733 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.644 9.880 7.200 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.544 10.710 5.552 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.468 10.513 9.461 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.347 11.393 7.810 1.00 0.00 H new ATOM 0 HH TYR A 31 4.855 11.566 9.974 1.00 0.00 H new ATOM 406 N TYR A 32 2.402 6.505 2.807 1.00 0.00 N ATOM 407 CA TYR A 32 1.931 5.696 1.658 1.00 0.00 C ATOM 408 C TYR A 32 2.681 4.331 1.535 1.00 0.00 C ATOM 409 O TYR A 32 3.710 4.227 0.867 1.00 0.00 O ATOM 410 CB TYR A 32 2.054 6.528 0.358 1.00 0.00 C ATOM 411 CG TYR A 32 1.287 6.058 -0.880 1.00 0.00 C ATOM 412 CD1 TYR A 32 0.949 4.694 -1.048 1.00 0.00 C ATOM 413 CD2 TYR A 32 1.227 6.911 -2.009 1.00 0.00 C ATOM 414 CE1 TYR A 32 0.852 4.137 -2.341 1.00 0.00 C ATOM 415 CE2 TYR A 32 1.098 6.360 -3.303 1.00 0.00 C ATOM 416 CZ TYR A 32 1.028 4.965 -3.466 1.00 0.00 C ATOM 417 OH TYR A 32 1.156 4.412 -4.703 1.00 0.00 O ATOM 0 H TYR A 32 3.399 6.376 2.978 1.00 0.00 H new ATOM 0 HA TYR A 32 0.884 5.446 1.829 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.732 7.545 0.582 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.111 6.579 0.095 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.764 4.076 -0.182 1.00 0.00 H new ATOM 0 HD2 TYR A 32 1.280 7.982 -1.881 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.645 3.085 -2.466 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.053 7.009 -4.165 1.00 0.00 H new ATOM 0 HH TYR A 32 1.269 5.122 -5.369 1.00 0.00 H new ATOM 427 N SER A 33 2.141 3.250 2.120 1.00 0.00 N ATOM 428 CA SER A 33 2.650 1.874 1.919 1.00 0.00 C ATOM 429 C SER A 33 2.073 1.169 0.655 1.00 0.00 C ATOM 430 O SER A 33 0.852 1.058 0.501 1.00 0.00 O ATOM 431 CB SER A 33 2.424 1.063 3.203 1.00 0.00 C ATOM 432 OG SER A 33 3.072 -0.192 3.149 1.00 0.00 O ATOM 0 H SER A 33 1.338 3.300 2.747 1.00 0.00 H new ATOM 0 HA SER A 33 3.720 1.938 1.719 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.794 1.627 4.059 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.355 0.914 3.356 1.00 0.00 H new ATOM 0 HG SER A 33 2.709 -0.716 2.405 1.00 0.00 H new ATOM 438 N GLN A 34 2.941 0.739 -0.271 1.00 0.00 N ATOM 439 CA GLN A 34 2.641 0.235 -1.627 1.00 0.00 C ATOM 440 C GLN A 34 2.849 -1.301 -1.775 1.00 0.00 C ATOM 441 O GLN A 34 3.783 -1.875 -1.219 1.00 0.00 O ATOM 442 CB GLN A 34 3.492 1.051 -2.615 1.00 0.00 C ATOM 443 CG GLN A 34 3.152 0.823 -4.100 1.00 0.00 C ATOM 444 CD GLN A 34 4.038 1.647 -5.037 1.00 0.00 C ATOM 445 OE1 GLN A 34 5.046 1.184 -5.549 1.00 0.00 O ATOM 446 NE2 GLN A 34 3.714 2.903 -5.289 1.00 0.00 N ATOM 0 H GLN A 34 3.944 0.732 -0.083 1.00 0.00 H new ATOM 0 HA GLN A 34 1.581 0.372 -1.842 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.372 2.110 -2.388 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.542 0.808 -2.456 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.264 -0.235 -4.337 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.107 1.080 -4.274 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.876 3.307 -4.871 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.302 3.468 -5.902 1.00 0.00 H new ATOM 455 N CYS A 35 1.945 -1.977 -2.488 1.00 0.00 N ATOM 456 CA CYS A 35 1.668 -3.424 -2.398 1.00 0.00 C ATOM 457 C CYS A 35 2.682 -4.342 -3.140 1.00 0.00 C ATOM 458 O CYS A 35 2.335 -5.044 -4.097 1.00 0.00 O ATOM 459 CB CYS A 35 0.207 -3.605 -2.840 1.00 0.00 C ATOM 460 SG CYS A 35 -0.595 -5.192 -2.522 1.00 0.00 S ATOM 0 H CYS A 35 1.355 -1.514 -3.179 1.00 0.00 H new ATOM 0 HA CYS A 35 1.806 -3.763 -1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.386 -2.830 -2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.159 -3.417 -3.913 1.00 0.00 H new ATOM 465 N LEU A 36 3.937 -4.330 -2.676 1.00 0.00 N ATOM 466 CA LEU A 36 5.044 -5.216 -3.069 1.00 0.00 C ATOM 467 C LEU A 36 5.600 -6.067 -1.903 1.00 0.00 C ATOM 468 O LEU A 36 5.767 -5.514 -0.791 1.00 0.00 O ATOM 469 CB LEU A 36 6.209 -4.403 -3.655 1.00 0.00 C ATOM 470 CG LEU A 36 5.872 -3.590 -4.920 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.345 -2.192 -4.555 1.00 0.00 C ATOM 472 CD2 LEU A 36 7.127 -3.449 -5.795 1.00 0.00 C ATOM 473 OXT LEU A 36 5.907 -7.253 -2.157 1.00 0.00 O ATOM 0 H LEU A 36 4.228 -3.656 -1.968 1.00 0.00 H new ATOM 0 HA LEU A 36 4.620 -5.891 -3.812 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.574 -3.719 -2.889 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.026 -5.086 -3.888 1.00 0.00 H new ATOM 0 HG LEU A 36 5.094 -4.121 -5.469 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.115 -1.640 -5.467 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.442 -2.289 -3.952 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.104 -1.654 -3.987 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.885 -2.874 -6.689 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.907 -2.935 -5.233 1.00 0.00 H new ATOM 0 HD23 LEU A 36 7.481 -4.438 -6.085 1.00 0.00 H new TER 485 LEU A 36