USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=11 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= 0.00854 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.33 K(o=0.34,f=-1.8!) USER MOD Set 2.1: A 2 GLN : amide:sc= -0.758 K(o=-1.4,f=1.8) USER MOD Set 2.2: A 4 HIS : no HD1:sc= -0.65 K(o=-1.4,f=-7!) USER MOD Set 3.1: A 1 THR OG1 : rot 163:sc= 0.51 USER MOD Set 3.2: A 21 SER OG : rot 50:sc= 0.963 USER MOD Single : A 1 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 170:sc=-0.00329 USER MOD Single : A 7 GLN : amide:sc= 0.167 K(o=0.17,f=-8.2!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -150:sc= 0.0358 USER MOD Single : A 17 THR OG1 : rot -120:sc= 0.725 USER MOD Single : A 23 THR OG1 : rot -52:sc= 1.29 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.0537 X(o=-0.054,f=-0.24) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -78:sc= 1.37 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.281 -10.610 -10.038 1.00 0.00 N ATOM 2 CA THR A 1 -3.551 -9.835 -9.820 1.00 0.00 C ATOM 3 C THR A 1 -3.429 -8.331 -10.188 1.00 0.00 C ATOM 4 O THR A 1 -2.455 -7.979 -10.848 1.00 0.00 O ATOM 5 CB THR A 1 -4.069 -10.034 -8.381 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.351 -9.474 -8.203 1.00 0.00 O ATOM 7 CG2 THR A 1 -3.132 -9.406 -7.351 1.00 0.00 C ATOM 0 H1 THR A 1 -2.431 -11.604 -9.773 1.00 0.00 H new ATOM 0 H2 THR A 1 -2.009 -10.556 -11.040 1.00 0.00 H new ATOM 0 H3 THR A 1 -1.523 -10.206 -9.451 1.00 0.00 H new ATOM 0 HA THR A 1 -4.288 -10.242 -10.512 1.00 0.00 H new ATOM 0 HB THR A 1 -4.115 -11.112 -8.229 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.757 -9.838 -7.388 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.531 -9.567 -6.350 1.00 0.00 H new ATOM 0 HG22 THR A 1 -2.147 -9.866 -7.427 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.048 -8.336 -7.540 1.00 0.00 H new ATOM 17 N GLN A 2 -4.344 -7.446 -9.766 1.00 0.00 N ATOM 18 CA GLN A 2 -4.267 -5.992 -10.020 1.00 0.00 C ATOM 19 C GLN A 2 -3.253 -5.250 -9.099 1.00 0.00 C ATOM 20 O GLN A 2 -3.579 -4.251 -8.461 1.00 0.00 O ATOM 21 CB GLN A 2 -5.695 -5.394 -10.021 1.00 0.00 C ATOM 22 CG GLN A 2 -5.802 -3.903 -10.434 1.00 0.00 C ATOM 23 CD GLN A 2 -4.795 -3.488 -11.502 1.00 0.00 C ATOM 24 OE1 GLN A 2 -4.982 -3.705 -12.688 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.667 -2.953 -11.085 1.00 0.00 N ATOM 0 H GLN A 2 -5.169 -7.719 -9.232 1.00 0.00 H new ATOM 0 HA GLN A 2 -3.846 -5.834 -11.013 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -6.315 -5.984 -10.696 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -6.116 -5.506 -9.022 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -6.809 -3.709 -10.802 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -5.660 -3.280 -9.551 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.523 -2.777 -10.091 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.937 -2.715 -11.756 1.00 0.00 H new ATOM 34 N SER A 3 -2.001 -5.717 -9.096 1.00 0.00 N ATOM 35 CA SER A 3 -0.863 -5.155 -8.343 1.00 0.00 C ATOM 36 C SER A 3 0.170 -4.560 -9.321 1.00 0.00 C ATOM 37 O SER A 3 0.947 -5.298 -9.923 1.00 0.00 O ATOM 38 CB SER A 3 -0.233 -6.230 -7.435 1.00 0.00 C ATOM 39 OG SER A 3 -1.201 -6.704 -6.512 1.00 0.00 O ATOM 0 H SER A 3 -1.735 -6.536 -9.643 1.00 0.00 H new ATOM 0 HA SER A 3 -1.220 -4.352 -7.698 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.142 -7.056 -8.039 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.620 -5.813 -6.900 1.00 0.00 H new ATOM 0 HG SER A 3 -0.851 -7.493 -6.048 1.00 0.00 H new ATOM 45 N HIS A 4 0.139 -3.236 -9.516 1.00 0.00 N ATOM 46 CA HIS A 4 0.951 -2.510 -10.511 1.00 0.00 C ATOM 47 C HIS A 4 1.359 -1.095 -10.036 1.00 0.00 C ATOM 48 O HIS A 4 2.534 -0.745 -9.989 1.00 0.00 O ATOM 49 CB HIS A 4 0.175 -2.424 -11.842 1.00 0.00 C ATOM 50 CG HIS A 4 -0.226 -3.745 -12.451 1.00 0.00 C ATOM 51 ND1 HIS A 4 -1.506 -4.264 -12.266 1.00 0.00 N ATOM 52 CD2 HIS A 4 0.473 -4.597 -13.265 1.00 0.00 C ATOM 53 CE1 HIS A 4 -1.534 -5.399 -12.962 1.00 0.00 C ATOM 54 NE2 HIS A 4 -0.371 -5.643 -13.585 1.00 0.00 N ATOM 0 H HIS A 4 -0.466 -2.620 -8.974 1.00 0.00 H new ATOM 0 HA HIS A 4 1.876 -3.070 -10.650 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.725 -1.832 -11.679 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.787 -1.883 -12.564 1.00 0.00 H new ATOM 0 HD2 HIS A 4 1.494 -4.474 -13.595 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.395 -6.049 -13.019 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -0.153 -6.443 -14.178 1.00 0.00 H new ATOM 62 N ALA A 5 0.369 -0.254 -9.714 1.00 0.00 N ATOM 63 CA ALA A 5 0.570 1.134 -9.279 1.00 0.00 C ATOM 64 C ALA A 5 1.147 1.246 -7.846 1.00 0.00 C ATOM 65 O ALA A 5 0.505 0.836 -6.882 1.00 0.00 O ATOM 66 CB ALA A 5 -0.766 1.879 -9.411 1.00 0.00 C ATOM 0 H ALA A 5 -0.614 -0.524 -9.749 1.00 0.00 H new ATOM 0 HA ALA A 5 1.321 1.593 -9.922 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.639 2.914 -9.092 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.094 1.857 -10.450 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.515 1.396 -8.784 1.00 0.00 H new ATOM 72 N GLY A 6 2.354 1.811 -7.704 1.00 0.00 N ATOM 73 CA GLY A 6 3.119 1.881 -6.450 1.00 0.00 C ATOM 74 C GLY A 6 2.359 2.375 -5.198 1.00 0.00 C ATOM 75 O GLY A 6 2.004 1.582 -4.331 1.00 0.00 O ATOM 0 H GLY A 6 2.842 2.247 -8.486 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.515 0.888 -6.237 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.974 2.538 -6.610 1.00 0.00 H new ATOM 79 N GLN A 7 2.166 3.692 -5.050 1.00 0.00 N ATOM 80 CA GLN A 7 1.555 4.310 -3.860 1.00 0.00 C ATOM 81 C GLN A 7 0.002 4.319 -3.922 1.00 0.00 C ATOM 82 O GLN A 7 -0.582 4.982 -4.773 1.00 0.00 O ATOM 83 CB GLN A 7 2.156 5.721 -3.672 1.00 0.00 C ATOM 84 CG GLN A 7 2.110 6.220 -2.212 1.00 0.00 C ATOM 85 CD GLN A 7 0.703 6.330 -1.640 1.00 0.00 C ATOM 86 OE1 GLN A 7 -0.092 7.157 -2.046 1.00 0.00 O ATOM 87 NE2 GLN A 7 0.320 5.470 -0.719 1.00 0.00 N ATOM 0 H GLN A 7 2.433 4.371 -5.763 1.00 0.00 H new ATOM 0 HA GLN A 7 1.791 3.707 -2.983 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.191 5.715 -4.013 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.616 6.425 -4.305 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.693 5.542 -1.588 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.591 7.197 -2.157 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.976 4.771 -0.369 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.632 5.503 -0.355 1.00 0.00 H new ATOM 96 N CYS A 8 -0.677 3.603 -3.018 1.00 0.00 N ATOM 97 CA CYS A 8 -2.135 3.368 -3.067 1.00 0.00 C ATOM 98 C CYS A 8 -3.064 4.500 -2.518 1.00 0.00 C ATOM 99 O CYS A 8 -4.257 4.264 -2.352 1.00 0.00 O ATOM 100 CB CYS A 8 -2.422 2.004 -2.404 1.00 0.00 C ATOM 101 SG CYS A 8 -2.133 1.939 -0.612 1.00 0.00 S ATOM 0 H CYS A 8 -0.226 3.161 -2.217 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.403 3.369 -4.123 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.460 1.735 -2.598 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.801 1.247 -2.884 1.00 0.00 H new ATOM 106 N GLY A 9 -2.566 5.711 -2.221 1.00 0.00 N ATOM 107 CA GLY A 9 -3.352 6.841 -1.672 1.00 0.00 C ATOM 108 C GLY A 9 -2.657 7.636 -0.543 1.00 0.00 C ATOM 109 O GLY A 9 -2.465 8.844 -0.647 1.00 0.00 O ATOM 0 H GLY A 9 -1.582 5.943 -2.357 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.590 7.527 -2.485 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.299 6.455 -1.294 1.00 0.00 H new ATOM 113 N GLY A 10 -2.299 6.959 0.558 1.00 0.00 N ATOM 114 CA GLY A 10 -1.595 7.547 1.718 1.00 0.00 C ATOM 115 C GLY A 10 -1.909 6.843 3.053 1.00 0.00 C ATOM 116 O GLY A 10 -3.009 6.321 3.230 1.00 0.00 O ATOM 0 H GLY A 10 -2.493 5.964 0.674 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.521 7.506 1.539 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.864 8.600 1.800 1.00 0.00 H new ATOM 120 N ILE A 11 -0.958 6.777 3.999 1.00 0.00 N ATOM 121 CA ILE A 11 -1.173 6.054 5.273 1.00 0.00 C ATOM 122 C ILE A 11 -2.469 6.473 6.025 1.00 0.00 C ATOM 123 O ILE A 11 -2.864 7.638 6.026 1.00 0.00 O ATOM 124 CB ILE A 11 0.121 5.994 6.142 1.00 0.00 C ATOM 125 CG1 ILE A 11 0.862 4.629 5.983 1.00 0.00 C ATOM 126 CG2 ILE A 11 -0.118 6.391 7.611 1.00 0.00 C ATOM 127 CD1 ILE A 11 1.440 3.997 7.261 1.00 0.00 C ATOM 0 H ILE A 11 -0.039 7.210 3.912 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.378 5.015 5.013 1.00 0.00 H new ATOM 0 HB ILE A 11 0.795 6.757 5.753 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.168 3.917 5.536 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.678 4.767 5.274 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.820 6.329 8.162 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.498 7.412 7.655 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.846 5.714 8.057 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.928 3.054 7.012 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.168 4.676 7.705 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.635 3.812 7.972 1.00 0.00 H new ATOM 139 N GLY A 12 -3.180 5.468 6.554 1.00 0.00 N ATOM 140 CA GLY A 12 -4.650 5.343 6.527 1.00 0.00 C ATOM 141 C GLY A 12 -5.066 4.185 5.601 1.00 0.00 C ATOM 142 O GLY A 12 -5.659 3.201 6.051 1.00 0.00 O ATOM 0 H GLY A 12 -2.732 4.687 7.033 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.026 5.166 7.535 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.096 6.275 6.179 1.00 0.00 H new ATOM 146 N TYR A 13 -4.629 4.236 4.332 1.00 0.00 N ATOM 147 CA TYR A 13 -4.401 3.050 3.485 1.00 0.00 C ATOM 148 C TYR A 13 -3.373 2.101 4.154 1.00 0.00 C ATOM 149 O TYR A 13 -2.164 2.151 3.909 1.00 0.00 O ATOM 150 CB TYR A 13 -4.013 3.472 2.056 1.00 0.00 C ATOM 151 CG TYR A 13 -5.156 4.014 1.194 1.00 0.00 C ATOM 152 CD1 TYR A 13 -5.699 5.301 1.433 1.00 0.00 C ATOM 153 CD2 TYR A 13 -5.704 3.213 0.166 1.00 0.00 C ATOM 154 CE1 TYR A 13 -6.788 5.768 0.655 1.00 0.00 C ATOM 155 CE2 TYR A 13 -6.796 3.675 -0.592 1.00 0.00 C ATOM 156 CZ TYR A 13 -7.341 4.945 -0.347 1.00 0.00 C ATOM 157 OH TYR A 13 -8.414 5.373 -1.059 1.00 0.00 O ATOM 0 H TYR A 13 -4.421 5.114 3.857 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.327 2.482 3.391 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.237 4.234 2.120 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.575 2.612 1.549 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.283 5.927 2.209 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.282 2.240 -0.039 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.194 6.754 0.830 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.216 3.050 -1.366 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.670 4.686 -1.710 1.00 0.00 H new ATOM 167 N SER A 14 -3.895 1.357 5.131 1.00 0.00 N ATOM 168 CA SER A 14 -3.212 0.698 6.257 1.00 0.00 C ATOM 169 C SER A 14 -4.182 -0.278 6.968 1.00 0.00 C ATOM 170 O SER A 14 -3.844 -1.426 7.237 1.00 0.00 O ATOM 171 CB SER A 14 -2.668 1.746 7.262 1.00 0.00 C ATOM 172 OG SER A 14 -2.053 2.844 6.607 1.00 0.00 O ATOM 0 H SER A 14 -4.899 1.181 5.161 1.00 0.00 H new ATOM 0 HA SER A 14 -2.366 0.134 5.865 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.485 2.108 7.886 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.947 1.270 7.926 1.00 0.00 H new ATOM 0 HG SER A 14 -1.344 3.210 7.177 1.00 0.00 H new ATOM 178 N GLY A 15 -5.408 0.192 7.251 1.00 0.00 N ATOM 179 CA GLY A 15 -6.568 -0.651 7.593 1.00 0.00 C ATOM 180 C GLY A 15 -7.285 -1.241 6.350 1.00 0.00 C ATOM 181 O GLY A 15 -6.644 -1.422 5.316 1.00 0.00 O ATOM 0 H GLY A 15 -5.626 1.188 7.249 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.238 -1.468 8.235 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.281 -0.060 8.169 1.00 0.00 H new ATOM 185 N PRO A 16 -8.602 -1.542 6.418 1.00 0.00 N ATOM 186 CA PRO A 16 -9.383 -2.125 5.310 1.00 0.00 C ATOM 187 C PRO A 16 -9.529 -1.268 4.021 1.00 0.00 C ATOM 188 O PRO A 16 -10.627 -0.886 3.630 1.00 0.00 O ATOM 189 CB PRO A 16 -10.739 -2.511 5.927 1.00 0.00 C ATOM 190 CG PRO A 16 -10.413 -2.708 7.405 1.00 0.00 C ATOM 191 CD PRO A 16 -9.374 -1.617 7.655 1.00 0.00 C ATOM 0 HA PRO A 16 -8.835 -2.980 4.913 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -11.484 -1.729 5.781 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.140 -3.421 5.479 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.293 -2.584 8.036 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -10.015 -3.703 7.605 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.850 -0.663 7.882 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -8.737 -1.865 8.504 1.00 0.00 H new ATOM 199 N THR A 17 -8.423 -1.031 3.314 1.00 0.00 N ATOM 200 CA THR A 17 -8.343 -0.585 1.909 1.00 0.00 C ATOM 201 C THR A 17 -6.929 -0.882 1.361 1.00 0.00 C ATOM 202 O THR A 17 -6.029 -0.043 1.348 1.00 0.00 O ATOM 203 CB THR A 17 -8.826 0.867 1.702 1.00 0.00 C ATOM 204 OG1 THR A 17 -8.710 1.199 0.334 1.00 0.00 O ATOM 205 CG2 THR A 17 -8.088 1.930 2.520 1.00 0.00 C ATOM 0 H THR A 17 -7.498 -1.151 3.727 1.00 0.00 H new ATOM 0 HA THR A 17 -9.050 -1.160 1.312 1.00 0.00 H new ATOM 0 HB THR A 17 -9.857 0.880 2.055 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.102 1.961 0.233 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.505 2.913 2.300 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.203 1.716 3.583 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.029 1.919 2.261 1.00 0.00 H new ATOM 213 N VAL A 18 -6.706 -2.160 1.034 1.00 0.00 N ATOM 214 CA VAL A 18 -5.396 -2.797 0.811 1.00 0.00 C ATOM 215 C VAL A 18 -5.180 -3.223 -0.657 1.00 0.00 C ATOM 216 O VAL A 18 -6.136 -3.538 -1.366 1.00 0.00 O ATOM 217 CB VAL A 18 -5.268 -3.991 1.791 1.00 0.00 C ATOM 218 CG1 VAL A 18 -6.239 -5.143 1.471 1.00 0.00 C ATOM 219 CG2 VAL A 18 -3.834 -4.537 1.865 1.00 0.00 C ATOM 0 H VAL A 18 -7.476 -2.817 0.910 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.608 -2.071 1.009 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.539 -3.582 2.764 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.099 -5.948 2.193 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.265 -4.780 1.526 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.040 -5.518 0.467 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.798 -5.372 2.565 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.523 -4.878 0.877 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.162 -3.749 2.205 1.00 0.00 H new ATOM 229 N CYS A 19 -3.924 -3.254 -1.130 1.00 0.00 N ATOM 230 CA CYS A 19 -3.604 -3.776 -2.468 1.00 0.00 C ATOM 231 C CYS A 19 -3.890 -5.301 -2.627 1.00 0.00 C ATOM 232 O CYS A 19 -4.251 -5.988 -1.672 1.00 0.00 O ATOM 233 CB CYS A 19 -2.188 -3.338 -2.886 1.00 0.00 C ATOM 234 SG CYS A 19 -2.040 -3.005 -4.663 1.00 0.00 S ATOM 0 H CYS A 19 -3.114 -2.924 -0.606 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.294 -3.325 -3.181 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.913 -2.441 -2.331 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.477 -4.116 -2.608 1.00 0.00 H new ATOM 239 N ALA A 20 -3.828 -5.825 -3.855 1.00 0.00 N ATOM 240 CA ALA A 20 -4.586 -7.020 -4.252 1.00 0.00 C ATOM 241 C ALA A 20 -3.912 -8.395 -3.999 1.00 0.00 C ATOM 242 O ALA A 20 -2.761 -8.614 -4.348 1.00 0.00 O ATOM 243 CB ALA A 20 -4.980 -6.843 -5.728 1.00 0.00 C ATOM 0 H ALA A 20 -3.253 -5.435 -4.602 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.453 -7.073 -3.594 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.546 -7.713 -6.060 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.593 -5.948 -5.836 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.080 -6.742 -6.335 1.00 0.00 H new ATOM 249 N SER A 21 -4.692 -9.367 -3.502 1.00 0.00 N ATOM 250 CA SER A 21 -4.493 -10.834 -3.546 1.00 0.00 C ATOM 251 C SER A 21 -3.095 -11.385 -3.966 1.00 0.00 C ATOM 252 O SER A 21 -2.883 -11.754 -5.125 1.00 0.00 O ATOM 253 CB SER A 21 -5.613 -11.458 -4.406 1.00 0.00 C ATOM 254 OG SER A 21 -5.429 -11.153 -5.780 1.00 0.00 O ATOM 0 H SER A 21 -5.556 -9.131 -3.015 1.00 0.00 H new ATOM 0 HA SER A 21 -4.540 -11.140 -2.501 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.623 -12.539 -4.268 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.582 -11.085 -4.074 1.00 0.00 H new ATOM 0 HG SER A 21 -4.508 -11.364 -6.042 1.00 0.00 H new ATOM 260 N GLY A 22 -2.183 -11.513 -2.994 1.00 0.00 N ATOM 261 CA GLY A 22 -0.793 -11.998 -3.142 1.00 0.00 C ATOM 262 C GLY A 22 0.266 -10.878 -3.108 1.00 0.00 C ATOM 263 O GLY A 22 1.249 -10.948 -3.836 1.00 0.00 O ATOM 0 H GLY A 22 -2.401 -11.269 -2.028 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.580 -12.710 -2.345 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.706 -12.539 -4.084 1.00 0.00 H new ATOM 267 N THR A 23 0.005 -9.877 -2.262 1.00 0.00 N ATOM 268 CA THR A 23 0.557 -8.507 -2.225 1.00 0.00 C ATOM 269 C THR A 23 -0.258 -7.690 -1.192 1.00 0.00 C ATOM 270 O THR A 23 -1.464 -7.922 -1.052 1.00 0.00 O ATOM 271 CB THR A 23 0.430 -7.820 -3.609 1.00 0.00 C ATOM 272 OG1 THR A 23 1.449 -8.187 -4.504 1.00 0.00 O ATOM 273 CG2 THR A 23 0.404 -6.290 -3.588 1.00 0.00 C ATOM 0 H THR A 23 -0.666 -10.014 -1.506 1.00 0.00 H new ATOM 0 HA THR A 23 1.612 -8.554 -1.955 1.00 0.00 H new ATOM 0 HB THR A 23 -0.543 -8.184 -3.941 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.322 -8.051 -4.079 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.313 -5.914 -4.607 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.446 -5.949 -2.998 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.327 -5.916 -3.144 1.00 0.00 H new ATOM 281 N THR A 24 0.339 -6.730 -0.484 1.00 0.00 N ATOM 282 CA THR A 24 -0.368 -5.703 0.322 1.00 0.00 C ATOM 283 C THR A 24 0.205 -4.284 0.116 1.00 0.00 C ATOM 284 O THR A 24 1.183 -4.091 -0.594 1.00 0.00 O ATOM 285 CB THR A 24 -0.440 -6.067 1.825 1.00 0.00 C ATOM 286 OG1 THR A 24 0.811 -5.923 2.455 1.00 0.00 O ATOM 287 CG2 THR A 24 -0.975 -7.478 2.085 1.00 0.00 C ATOM 0 H THR A 24 1.354 -6.633 -0.447 1.00 0.00 H new ATOM 0 HA THR A 24 -1.391 -5.693 -0.054 1.00 0.00 H new ATOM 0 HB THR A 24 -1.150 -5.359 2.254 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.729 -6.159 3.403 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.999 -7.666 3.158 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.983 -7.566 1.679 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.325 -8.208 1.603 1.00 0.00 H new ATOM 295 N CYS A 25 -0.429 -3.246 0.685 1.00 0.00 N ATOM 296 CA CYS A 25 0.135 -1.886 0.673 1.00 0.00 C ATOM 297 C CYS A 25 1.029 -1.654 1.924 1.00 0.00 C ATOM 298 O CYS A 25 0.529 -1.355 3.007 1.00 0.00 O ATOM 299 CB CYS A 25 -0.977 -0.843 0.454 1.00 0.00 C ATOM 300 SG CYS A 25 -0.396 0.701 -0.309 1.00 0.00 S ATOM 0 H CYS A 25 -1.330 -3.322 1.158 1.00 0.00 H new ATOM 0 HA CYS A 25 0.807 -1.763 -0.177 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.752 -1.279 -0.176 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.439 -0.611 1.414 1.00 0.00 H new ATOM 305 N GLN A 26 2.339 -1.874 1.780 1.00 0.00 N ATOM 306 CA GLN A 26 3.361 -1.891 2.838 1.00 0.00 C ATOM 307 C GLN A 26 4.134 -0.553 2.953 1.00 0.00 C ATOM 308 O GLN A 26 4.545 0.044 1.963 1.00 0.00 O ATOM 309 CB GLN A 26 4.302 -3.086 2.564 1.00 0.00 C ATOM 310 CG GLN A 26 5.709 -3.013 3.205 1.00 0.00 C ATOM 311 CD GLN A 26 5.717 -2.918 4.725 1.00 0.00 C ATOM 312 OE1 GLN A 26 4.823 -3.389 5.410 1.00 0.00 O ATOM 313 NE2 GLN A 26 6.704 -2.270 5.315 1.00 0.00 N ATOM 0 H GLN A 26 2.743 -2.057 0.862 1.00 0.00 H new ATOM 0 HA GLN A 26 2.875 -2.011 3.806 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.813 -3.994 2.916 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.422 -3.186 1.485 1.00 0.00 H new ATOM 0 HG2 GLN A 26 6.274 -3.896 2.908 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.233 -2.148 2.799 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.458 -1.871 4.756 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.713 -2.168 6.330 1.00 0.00 H new ATOM 322 N VAL A 27 4.383 -0.066 4.172 1.00 0.00 N ATOM 323 CA VAL A 27 5.142 1.171 4.436 1.00 0.00 C ATOM 324 C VAL A 27 6.625 1.145 3.959 1.00 0.00 C ATOM 325 O VAL A 27 7.377 0.231 4.294 1.00 0.00 O ATOM 326 CB VAL A 27 4.986 1.525 5.936 1.00 0.00 C ATOM 327 CG1 VAL A 27 5.588 0.480 6.892 1.00 0.00 C ATOM 328 CG2 VAL A 27 5.586 2.893 6.275 1.00 0.00 C ATOM 0 H VAL A 27 4.059 -0.526 5.023 1.00 0.00 H new ATOM 0 HA VAL A 27 4.715 1.965 3.824 1.00 0.00 H new ATOM 0 HB VAL A 27 3.907 1.543 6.090 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.438 0.801 7.923 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.098 -0.481 6.736 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.655 0.379 6.695 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.452 3.096 7.338 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.650 2.893 6.037 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.084 3.665 5.692 1.00 0.00 H new ATOM 338 N LEU A 28 7.071 2.174 3.221 1.00 0.00 N ATOM 339 CA LEU A 28 8.493 2.533 3.031 1.00 0.00 C ATOM 340 C LEU A 28 8.927 3.562 4.103 1.00 0.00 C ATOM 341 O LEU A 28 9.502 3.215 5.132 1.00 0.00 O ATOM 342 CB LEU A 28 8.743 3.075 1.602 1.00 0.00 C ATOM 343 CG LEU A 28 8.916 1.985 0.532 1.00 0.00 C ATOM 344 CD1 LEU A 28 7.686 1.076 0.436 1.00 0.00 C ATOM 345 CD2 LEU A 28 9.193 2.644 -0.827 1.00 0.00 C ATOM 0 H LEU A 28 6.437 2.800 2.724 1.00 0.00 H new ATOM 0 HA LEU A 28 9.098 1.634 3.149 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.909 3.716 1.318 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.636 3.700 1.614 1.00 0.00 H new ATOM 0 HG LEU A 28 9.760 1.359 0.821 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.851 0.320 -0.332 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.519 0.587 1.396 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.812 1.673 0.176 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.316 1.873 -1.587 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.356 3.288 -1.096 1.00 0.00 H new ATOM 0 HD23 LEU A 28 10.104 3.239 -0.764 1.00 0.00 H new ATOM 357 N ASN A 29 8.593 4.841 3.890 1.00 0.00 N ATOM 358 CA ASN A 29 8.545 5.881 4.926 1.00 0.00 C ATOM 359 C ASN A 29 7.090 6.055 5.436 1.00 0.00 C ATOM 360 O ASN A 29 6.160 5.772 4.680 1.00 0.00 O ATOM 361 CB ASN A 29 9.119 7.180 4.333 1.00 0.00 C ATOM 362 CG ASN A 29 10.578 7.035 3.901 1.00 0.00 C ATOM 363 OD1 ASN A 29 10.941 7.297 2.766 1.00 0.00 O ATOM 364 ND2 ASN A 29 11.463 6.621 4.790 1.00 0.00 N ATOM 0 H ASN A 29 8.341 5.191 2.966 1.00 0.00 H new ATOM 0 HA ASN A 29 9.148 5.600 5.789 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.518 7.480 3.475 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.040 7.978 5.071 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.443 6.522 4.526 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.166 6.400 5.741 1.00 0.00 H new ATOM 371 N PRO A 30 6.853 6.518 6.683 1.00 0.00 N ATOM 372 CA PRO A 30 5.523 6.638 7.299 1.00 0.00 C ATOM 373 C PRO A 30 4.368 7.048 6.358 1.00 0.00 C ATOM 374 O PRO A 30 3.375 6.338 6.270 1.00 0.00 O ATOM 375 CB PRO A 30 5.690 7.561 8.521 1.00 0.00 C ATOM 376 CG PRO A 30 7.152 8.020 8.470 1.00 0.00 C ATOM 377 CD PRO A 30 7.851 6.934 7.657 1.00 0.00 C ATOM 0 HA PRO A 30 5.186 5.645 7.597 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.007 8.409 8.472 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.474 7.031 9.449 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.247 8.997 7.996 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.578 8.107 9.469 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.748 7.317 7.170 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.162 6.102 8.289 1.00 0.00 H new ATOM 385 N TYR A 31 4.489 8.155 5.616 1.00 0.00 N ATOM 386 CA TYR A 31 3.473 8.590 4.632 1.00 0.00 C ATOM 387 C TYR A 31 3.704 8.103 3.177 1.00 0.00 C ATOM 388 O TYR A 31 3.292 8.754 2.222 1.00 0.00 O ATOM 389 CB TYR A 31 3.255 10.108 4.782 1.00 0.00 C ATOM 390 CG TYR A 31 2.542 10.457 6.081 1.00 0.00 C ATOM 391 CD1 TYR A 31 1.138 10.309 6.161 1.00 0.00 C ATOM 392 CD2 TYR A 31 3.288 10.674 7.263 1.00 0.00 C ATOM 393 CE1 TYR A 31 0.485 10.404 7.405 1.00 0.00 C ATOM 394 CE2 TYR A 31 2.628 10.765 8.511 1.00 0.00 C ATOM 395 CZ TYR A 31 1.228 10.629 8.576 1.00 0.00 C ATOM 396 OH TYR A 31 0.598 10.708 9.775 1.00 0.00 O ATOM 0 H TYR A 31 5.293 8.780 5.676 1.00 0.00 H new ATOM 0 HA TYR A 31 2.538 8.082 4.868 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.218 10.617 4.749 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.671 10.475 3.938 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.565 10.122 5.265 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.363 10.770 7.213 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.589 10.304 7.459 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.197 10.938 9.412 1.00 0.00 H new ATOM 0 HH TYR A 31 1.258 10.866 10.482 1.00 0.00 H new ATOM 406 N TYR A 32 4.290 6.913 3.006 1.00 0.00 N ATOM 407 CA TYR A 32 4.415 6.180 1.740 1.00 0.00 C ATOM 408 C TYR A 32 4.112 4.672 1.948 1.00 0.00 C ATOM 409 O TYR A 32 5.014 3.858 2.138 1.00 0.00 O ATOM 410 CB TYR A 32 5.801 6.445 1.106 1.00 0.00 C ATOM 411 CG TYR A 32 5.921 6.181 -0.397 1.00 0.00 C ATOM 412 CD1 TYR A 32 5.343 5.031 -0.988 1.00 0.00 C ATOM 413 CD2 TYR A 32 6.598 7.110 -1.225 1.00 0.00 C ATOM 414 CE1 TYR A 32 5.404 4.840 -2.383 1.00 0.00 C ATOM 415 CE2 TYR A 32 6.710 6.878 -2.615 1.00 0.00 C ATOM 416 CZ TYR A 32 6.140 5.725 -3.182 1.00 0.00 C ATOM 417 OH TYR A 32 6.306 5.441 -4.502 1.00 0.00 O ATOM 0 H TYR A 32 4.712 6.409 3.786 1.00 0.00 H new ATOM 0 HA TYR A 32 3.671 6.544 1.031 1.00 0.00 H new ATOM 0 HB2 TYR A 32 6.070 7.485 1.293 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.537 5.828 1.622 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.853 4.296 -0.366 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.031 8.000 -0.792 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.883 4.010 -2.837 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.233 7.586 -3.241 1.00 0.00 H new ATOM 0 HH TYR A 32 6.838 6.148 -4.924 1.00 0.00 H new ATOM 427 N SER A 33 2.828 4.306 1.860 1.00 0.00 N ATOM 428 CA SER A 33 2.343 2.915 1.782 1.00 0.00 C ATOM 429 C SER A 33 2.335 2.419 0.314 1.00 0.00 C ATOM 430 O SER A 33 1.711 3.063 -0.533 1.00 0.00 O ATOM 431 CB SER A 33 0.946 2.854 2.428 1.00 0.00 C ATOM 432 OG SER A 33 0.529 1.520 2.599 1.00 0.00 O ATOM 0 H SER A 33 2.070 4.989 1.840 1.00 0.00 H new ATOM 0 HA SER A 33 3.011 2.247 2.326 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.965 3.360 3.393 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.229 3.386 1.803 1.00 0.00 H new ATOM 0 HG SER A 33 0.215 1.163 1.742 1.00 0.00 H new ATOM 438 N GLN A 34 3.073 1.356 -0.021 1.00 0.00 N ATOM 439 CA GLN A 34 3.363 0.896 -1.395 1.00 0.00 C ATOM 440 C GLN A 34 2.902 -0.560 -1.670 1.00 0.00 C ATOM 441 O GLN A 34 3.119 -1.445 -0.850 1.00 0.00 O ATOM 442 CB GLN A 34 4.872 1.069 -1.651 1.00 0.00 C ATOM 443 CG GLN A 34 5.289 0.973 -3.134 1.00 0.00 C ATOM 444 CD GLN A 34 6.783 1.248 -3.341 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.631 0.390 -3.175 1.00 0.00 O ATOM 446 NE2 GLN A 34 7.172 2.453 -3.717 1.00 0.00 N ATOM 0 H GLN A 34 3.507 0.762 0.685 1.00 0.00 H new ATOM 0 HA GLN A 34 2.786 1.506 -2.090 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.184 2.038 -1.262 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.412 0.310 -1.086 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.050 -0.021 -3.512 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.707 1.685 -3.719 1.00 0.00 H new ATOM 0 HE21 GLN A 34 6.481 3.189 -3.863 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.163 2.647 -3.862 1.00 0.00 H new ATOM 455 N CYS A 35 2.262 -0.802 -2.819 1.00 0.00 N ATOM 456 CA CYS A 35 1.737 -2.100 -3.276 1.00 0.00 C ATOM 457 C CYS A 35 2.832 -3.181 -3.535 1.00 0.00 C ATOM 458 O CYS A 35 3.334 -3.280 -4.655 1.00 0.00 O ATOM 459 CB CYS A 35 0.885 -1.824 -4.529 1.00 0.00 C ATOM 460 SG CYS A 35 0.027 -3.280 -5.169 1.00 0.00 S ATOM 0 H CYS A 35 2.085 -0.059 -3.495 1.00 0.00 H new ATOM 0 HA CYS A 35 1.136 -2.538 -2.479 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.149 -1.055 -4.293 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.528 -1.420 -5.311 1.00 0.00 H new ATOM 465 N LEU A 36 3.180 -3.971 -2.513 1.00 0.00 N ATOM 466 CA LEU A 36 4.184 -5.053 -2.488 1.00 0.00 C ATOM 467 C LEU A 36 3.556 -6.447 -2.210 1.00 0.00 C ATOM 468 O LEU A 36 3.575 -7.291 -3.135 1.00 0.00 O ATOM 469 CB LEU A 36 5.263 -4.710 -1.435 1.00 0.00 C ATOM 470 CG LEU A 36 6.480 -3.935 -1.981 1.00 0.00 C ATOM 471 CD1 LEU A 36 6.105 -2.665 -2.752 1.00 0.00 C ATOM 472 CD2 LEU A 36 7.416 -3.546 -0.824 1.00 0.00 C ATOM 473 OXT LEU A 36 3.020 -6.660 -1.097 1.00 0.00 O ATOM 0 H LEU A 36 2.732 -3.865 -1.603 1.00 0.00 H new ATOM 0 HA LEU A 36 4.637 -5.121 -3.477 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.802 -4.121 -0.642 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.614 -5.637 -0.981 1.00 0.00 H new ATOM 0 HG LEU A 36 6.974 -4.608 -2.682 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.011 -2.173 -3.106 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.479 -2.928 -3.604 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.558 -1.989 -2.095 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.273 -2.999 -1.217 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.877 -2.916 -0.116 1.00 0.00 H new ATOM 0 HD23 LEU A 36 7.762 -4.447 -0.317 1.00 0.00 H new TER 485 LEU A 36