USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 226 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 24 THR OG1 : rot 54:sc= 0.516 USER MOD Set 1.2: A 26 GLN : amide:sc= -0.22 K(o=0.3,f=-0.33) USER MOD Set 2.1: A 4 HIS : no HD1:sc= -5.07 K(o=-5.1,f=-5.8!) USER MOD Set 2.2: A 5 TYR OH : rot 180:sc=-0.00976 USER MOD Set 3.1: A 2 GLN : amide:sc= -2.11! K(o=-2!,f=1) USER MOD Set 3.2: A 13 TYR OH : rot -163:sc= 0.0716 USER MOD Single : A 7 GLN : amide:sc= -1.29 X(o=-1.3,f=-0.98) 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 -40:sc= 0.483 USER MOD Single : A 23 THR OG1 : rot -163:sc= -2.96! 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 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 92:sc= -0.55 USER MOD Single : A 34 GLN : amide:sc= -0.801 K(o=-0.8,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 15 N GLN A 2 -6.479 3.621 -0.214 1.00 0.00 N ATOM 16 CA GLN A 2 -6.379 3.563 -1.683 1.00 0.00 C ATOM 17 C GLN A 2 -7.162 2.420 -2.337 1.00 0.00 C ATOM 18 O GLN A 2 -8.353 2.461 -2.596 1.00 0.00 O ATOM 19 CB GLN A 2 -4.899 3.419 -2.158 1.00 0.00 C ATOM 20 CG GLN A 2 -4.038 2.524 -1.221 1.00 0.00 C ATOM 21 CD GLN A 2 -3.303 3.293 -0.129 1.00 0.00 C ATOM 22 OE1 GLN A 2 -2.548 2.740 0.664 1.00 0.00 O ATOM 23 NE2 GLN A 2 -3.552 4.605 -0.074 1.00 0.00 N ATOM 0 HA GLN A 2 -6.817 4.510 -1.998 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.886 2.998 -3.164 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.447 4.409 -2.221 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -4.683 1.779 -0.755 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.308 1.982 -1.823 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.185 5.033 -0.750 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.109 5.179 0.643 1.00 0.00 H new ATOM 32 N SER A 3 -6.518 1.303 -2.646 1.00 0.00 N ATOM 33 CA SER A 3 -7.162 0.343 -3.510 1.00 0.00 C ATOM 34 C SER A 3 -6.469 -0.940 -3.259 1.00 0.00 C ATOM 35 O SER A 3 -5.553 -1.022 -2.448 1.00 0.00 O ATOM 36 CB SER A 3 -7.073 0.625 -5.037 1.00 0.00 C ATOM 0 H SER A 3 -5.584 1.051 -2.322 1.00 0.00 H new ATOM 0 HA SER A 3 -8.226 0.366 -3.276 1.00 0.00 H new ATOM 41 N HIS A 4 -6.887 -1.991 -3.967 1.00 0.00 N ATOM 42 CA HIS A 4 -6.209 -3.256 -3.888 1.00 0.00 C ATOM 43 C HIS A 4 -4.952 -3.177 -4.723 1.00 0.00 C ATOM 44 O HIS A 4 -4.989 -2.738 -5.867 1.00 0.00 O ATOM 45 CB HIS A 4 -7.111 -4.383 -4.428 1.00 0.00 C ATOM 46 CG HIS A 4 -6.715 -5.745 -3.942 1.00 0.00 C ATOM 47 ND1 HIS A 4 -7.586 -6.799 -3.981 1.00 0.00 N ATOM 48 CD2 HIS A 4 -5.616 -6.163 -3.269 1.00 0.00 C ATOM 49 CE1 HIS A 4 -7.042 -7.824 -3.340 1.00 0.00 C ATOM 50 NE2 HIS A 4 -5.858 -7.455 -2.897 1.00 0.00 N ATOM 0 H HIS A 4 -7.690 -1.977 -4.595 1.00 0.00 H new ATOM 0 HA HIS A 4 -5.965 -3.474 -2.848 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.142 -4.186 -4.134 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.082 -4.371 -5.518 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.724 -5.588 -3.067 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.493 -8.796 -3.204 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.221 -8.043 -2.360 1.00 0.00 H new ATOM 59 N TYR A 5 -3.827 -3.562 -4.116 1.00 0.00 N ATOM 60 CA TYR A 5 -2.503 -3.718 -4.678 1.00 0.00 C ATOM 61 C TYR A 5 -1.812 -2.389 -4.853 1.00 0.00 C ATOM 62 O TYR A 5 -0.731 -2.311 -5.427 1.00 0.00 O ATOM 63 CB TYR A 5 -2.460 -4.573 -5.967 1.00 0.00 C ATOM 64 CG TYR A 5 -3.213 -5.863 -5.777 1.00 0.00 C ATOM 65 CD1 TYR A 5 -2.675 -6.933 -5.038 1.00 0.00 C ATOM 66 CD2 TYR A 5 -4.473 -6.018 -6.376 1.00 0.00 C ATOM 67 CE1 TYR A 5 -3.378 -8.143 -4.924 1.00 0.00 C ATOM 68 CE2 TYR A 5 -5.181 -7.218 -6.253 1.00 0.00 C ATOM 69 CZ TYR A 5 -4.629 -8.284 -5.540 1.00 0.00 C ATOM 70 OH TYR A 5 -5.396 -9.450 -5.353 1.00 0.00 O ATOM 0 H TYR A 5 -3.832 -3.792 -3.122 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.939 -4.291 -3.942 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.893 -4.012 -6.795 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.425 -4.787 -6.233 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.715 -6.823 -4.555 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.901 -5.201 -6.938 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.956 -8.963 -4.363 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.154 -7.320 -6.709 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.235 -9.374 -5.854 1.00 0.00 H new ATOM 80 N GLY A 6 -2.415 -1.322 -4.287 1.00 0.00 N ATOM 81 CA GLY A 6 -1.845 0.012 -4.259 1.00 0.00 C ATOM 82 C GLY A 6 -0.723 0.107 -3.307 1.00 0.00 C ATOM 83 O GLY A 6 -0.494 -0.805 -2.529 1.00 0.00 O ATOM 0 H GLY A 6 -3.327 -1.380 -3.833 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.499 0.281 -5.257 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.617 0.731 -3.985 1.00 0.00 H new ATOM 87 N GLN A 7 -0.008 1.225 -3.304 1.00 0.00 N ATOM 88 CA GLN A 7 1.100 1.385 -2.403 1.00 0.00 C ATOM 89 C GLN A 7 0.617 1.981 -1.097 1.00 0.00 C ATOM 90 O GLN A 7 -0.317 2.777 -1.092 1.00 0.00 O ATOM 91 CB GLN A 7 2.154 2.276 -3.067 1.00 0.00 C ATOM 92 CG GLN A 7 3.442 2.412 -2.238 1.00 0.00 C ATOM 93 CD GLN A 7 4.508 3.065 -3.104 1.00 0.00 C ATOM 94 OE1 GLN A 7 4.226 3.723 -4.100 1.00 0.00 O ATOM 95 NE2 GLN A 7 5.784 2.847 -2.738 1.00 0.00 N ATOM 0 H GLN A 7 -0.182 2.023 -3.915 1.00 0.00 H new ATOM 0 HA GLN A 7 1.550 0.417 -2.181 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.402 1.867 -4.046 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.730 3.266 -3.233 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.257 3.013 -1.347 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.778 1.433 -1.898 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.988 2.296 -1.904 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.547 3.233 -3.294 1.00 0.00 H new ATOM 104 N CYS A 8 1.219 1.583 0.038 1.00 0.00 N ATOM 105 CA CYS A 8 0.879 2.155 1.333 1.00 0.00 C ATOM 106 C CYS A 8 2.089 2.499 2.180 1.00 0.00 C ATOM 107 O CYS A 8 1.974 3.138 3.220 1.00 0.00 O ATOM 108 CB CYS A 8 -0.008 1.174 2.128 1.00 0.00 C ATOM 109 SG CYS A 8 0.798 -0.415 2.523 1.00 0.00 S ATOM 0 H CYS A 8 1.943 0.866 0.074 1.00 0.00 H new ATOM 0 HA CYS A 8 0.350 3.084 1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.316 1.653 3.057 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.914 0.976 1.556 1.00 0.00 H new ATOM 114 N GLY A 9 3.299 2.080 1.765 1.00 0.00 N ATOM 115 CA GLY A 9 4.474 2.275 2.607 1.00 0.00 C ATOM 116 C GLY A 9 5.755 1.980 1.901 1.00 0.00 C ATOM 117 O GLY A 9 6.486 1.070 2.257 1.00 0.00 O ATOM 0 H GLY A 9 3.478 1.617 0.874 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.491 3.305 2.964 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.394 1.635 3.486 1.00 0.00 H new ATOM 121 N GLY A 10 6.107 2.738 0.862 1.00 0.00 N ATOM 122 CA GLY A 10 7.434 2.609 0.281 1.00 0.00 C ATOM 123 C GLY A 10 8.072 3.939 0.377 1.00 0.00 C ATOM 124 O GLY A 10 7.381 4.939 0.495 1.00 0.00 O ATOM 0 H GLY A 10 5.505 3.431 0.417 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.019 1.860 0.815 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.372 2.284 -0.758 1.00 0.00 H new ATOM 128 N ILE A 11 9.404 3.992 0.255 1.00 0.00 N ATOM 129 CA ILE A 11 10.188 5.222 0.194 1.00 0.00 C ATOM 130 C ILE A 11 9.671 6.222 -0.839 1.00 0.00 C ATOM 131 O ILE A 11 9.629 7.427 -0.612 1.00 0.00 O ATOM 132 CB ILE A 11 11.647 4.841 -0.071 1.00 0.00 C ATOM 133 CG1 ILE A 11 12.301 4.330 1.240 1.00 0.00 C ATOM 134 CG2 ILE A 11 12.459 5.982 -0.732 1.00 0.00 C ATOM 135 CD1 ILE A 11 12.962 5.439 2.067 1.00 0.00 C ATOM 0 H ILE A 11 9.979 3.152 0.195 1.00 0.00 H new ATOM 0 HA ILE A 11 10.096 5.739 1.149 1.00 0.00 H new ATOM 0 HB ILE A 11 11.656 4.031 -0.800 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.541 3.838 1.848 1.00 0.00 H new ATOM 0 HG13 ILE A 11 13.049 3.577 0.994 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.485 5.652 -0.895 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.006 6.244 -1.688 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.458 6.855 -0.079 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.398 5.009 2.969 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.745 5.916 1.477 1.00 0.00 H new ATOM 0 HD13 ILE A 11 12.214 6.181 2.344 1.00 0.00 H new ATOM 147 N GLY A 12 9.214 5.717 -2.001 1.00 0.00 N ATOM 148 CA GLY A 12 8.526 6.521 -3.000 1.00 0.00 C ATOM 149 C GLY A 12 7.040 6.418 -2.861 1.00 0.00 C ATOM 150 O GLY A 12 6.388 5.866 -3.738 1.00 0.00 O ATOM 0 H GLY A 12 9.317 4.737 -2.263 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.830 7.563 -2.902 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.822 6.195 -3.997 1.00 0.00 H new ATOM 154 N TYR A 13 6.465 6.924 -1.759 1.00 0.00 N ATOM 155 CA TYR A 13 5.035 6.905 -1.566 1.00 0.00 C ATOM 156 C TYR A 13 4.546 8.198 -0.930 1.00 0.00 C ATOM 157 O TYR A 13 5.011 8.597 0.133 1.00 0.00 O ATOM 158 CB TYR A 13 4.627 5.707 -0.666 1.00 0.00 C ATOM 159 CG TYR A 13 3.142 5.605 -0.598 1.00 0.00 C ATOM 160 CD1 TYR A 13 2.420 5.577 -1.801 1.00 0.00 C ATOM 161 CD2 TYR A 13 2.458 5.596 0.628 1.00 0.00 C ATOM 162 CE1 TYR A 13 1.032 5.587 -1.788 1.00 0.00 C ATOM 163 CE2 TYR A 13 1.058 5.597 0.642 1.00 0.00 C ATOM 164 CZ TYR A 13 0.369 5.612 -0.573 1.00 0.00 C ATOM 165 OH TYR A 13 -0.999 5.441 -0.641 1.00 0.00 O ATOM 0 H TYR A 13 6.986 7.350 -0.993 1.00 0.00 H new ATOM 0 HA TYR A 13 4.573 6.801 -2.548 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.046 4.783 -1.064 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.037 5.837 0.335 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.948 5.547 -2.743 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.010 5.588 1.557 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.476 5.575 -2.714 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.519 5.586 1.578 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.408 5.740 0.198 1.00 0.00 H new ATOM 175 N SER A 14 3.555 8.860 -1.558 1.00 0.00 N ATOM 176 CA SER A 14 3.086 10.154 -1.078 1.00 0.00 C ATOM 177 C SER A 14 1.571 10.201 -1.158 1.00 0.00 C ATOM 178 O SER A 14 0.982 11.116 -1.729 1.00 0.00 O ATOM 179 CB SER A 14 3.676 11.347 -1.893 1.00 0.00 C ATOM 180 OG SER A 14 5.040 11.109 -2.250 1.00 0.00 O ATOM 0 H SER A 14 3.074 8.516 -2.389 1.00 0.00 H new ATOM 0 HA SER A 14 3.426 10.259 -0.048 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.084 11.502 -2.795 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.606 12.262 -1.305 1.00 0.00 H new ATOM 0 HG SER A 14 5.382 11.872 -2.761 1.00 0.00 H new ATOM 186 N GLY A 15 0.882 9.189 -0.594 1.00 0.00 N ATOM 187 CA GLY A 15 -0.575 9.108 -0.617 1.00 0.00 C ATOM 188 C GLY A 15 -1.123 8.563 0.678 1.00 0.00 C ATOM 189 O GLY A 15 -0.369 8.396 1.631 1.00 0.00 O ATOM 0 H GLY A 15 1.329 8.409 -0.112 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.992 10.098 -0.801 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.891 8.471 -1.443 1.00 0.00 H new ATOM 193 N PRO A 16 -2.431 8.297 0.781 1.00 0.00 N ATOM 194 CA PRO A 16 -3.066 7.701 1.958 1.00 0.00 C ATOM 195 C PRO A 16 -2.347 6.530 2.635 1.00 0.00 C ATOM 196 O PRO A 16 -2.096 5.519 2.002 1.00 0.00 O ATOM 197 CB PRO A 16 -4.498 7.341 1.489 1.00 0.00 C ATOM 198 CG PRO A 16 -4.621 7.807 0.022 1.00 0.00 C ATOM 199 CD PRO A 16 -3.417 8.717 -0.215 1.00 0.00 C ATOM 0 HA PRO A 16 -3.040 8.424 2.773 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.672 6.268 1.569 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.244 7.832 2.114 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.613 6.958 -0.662 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.556 8.341 -0.144 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.029 8.605 -1.228 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.683 9.767 -0.090 1.00 0.00 H new ATOM 207 N THR A 17 -2.090 6.559 3.947 1.00 0.00 N ATOM 208 CA THR A 17 -1.256 5.536 4.600 1.00 0.00 C ATOM 209 C THR A 17 -2.075 4.355 5.087 1.00 0.00 C ATOM 210 O THR A 17 -1.848 3.755 6.132 1.00 0.00 O ATOM 211 CB THR A 17 -0.472 6.125 5.765 1.00 0.00 C ATOM 212 OG1 THR A 17 0.034 7.392 5.376 1.00 0.00 O ATOM 213 CG2 THR A 17 0.717 5.228 6.143 1.00 0.00 C ATOM 0 H THR A 17 -2.445 7.277 4.579 1.00 0.00 H new ATOM 0 HA THR A 17 -0.559 5.178 3.842 1.00 0.00 H new ATOM 0 HB THR A 17 -1.138 6.209 6.624 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.540 7.784 6.118 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.258 5.674 6.978 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.352 4.243 6.432 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.386 5.131 5.288 1.00 0.00 H new ATOM 221 N VAL A 18 -3.135 4.001 4.354 1.00 0.00 N ATOM 222 CA VAL A 18 -4.075 3.001 4.808 1.00 0.00 C ATOM 223 C VAL A 18 -4.533 2.300 3.552 1.00 0.00 C ATOM 224 O VAL A 18 -4.790 2.909 2.517 1.00 0.00 O ATOM 225 CB VAL A 18 -5.302 3.576 5.539 1.00 0.00 C ATOM 226 CG1 VAL A 18 -6.081 2.452 6.262 1.00 0.00 C ATOM 227 CG2 VAL A 18 -4.923 4.635 6.591 1.00 0.00 C ATOM 0 H VAL A 18 -3.354 4.401 3.442 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.588 2.351 5.535 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.916 4.045 4.770 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.944 2.878 6.773 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.418 1.716 5.532 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.430 1.969 6.991 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.826 5.006 7.075 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.268 4.187 7.339 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.406 5.462 6.105 1.00 0.00 H new ATOM 237 N CYS A 19 -4.698 0.986 3.594 1.00 0.00 N ATOM 238 CA CYS A 19 -5.100 0.223 2.440 1.00 0.00 C ATOM 239 C CYS A 19 -6.595 0.168 2.331 1.00 0.00 C ATOM 240 O CYS A 19 -7.264 0.368 3.331 1.00 0.00 O ATOM 241 CB CYS A 19 -4.449 -1.145 2.563 1.00 0.00 C ATOM 242 SG CYS A 19 -2.728 -0.941 2.090 1.00 0.00 S ATOM 0 H CYS A 19 -4.555 0.426 4.434 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.768 0.690 1.512 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.528 -1.521 3.583 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.945 -1.869 1.917 1.00 0.00 H new ATOM 247 N ALA A 20 -7.156 -0.021 1.105 1.00 0.00 N ATOM 248 CA ALA A 20 -8.585 -0.142 0.789 1.00 0.00 C ATOM 249 C ALA A 20 -9.463 -0.724 1.879 1.00 0.00 C ATOM 250 O ALA A 20 -9.006 -1.530 2.671 1.00 0.00 O ATOM 251 CB ALA A 20 -8.863 -0.971 -0.483 1.00 0.00 C ATOM 0 H ALA A 20 -6.577 -0.096 0.268 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.852 0.906 0.651 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.938 -1.020 -0.658 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.378 -0.500 -1.338 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.470 -1.979 -0.353 1.00 0.00 H new ATOM 257 N SER A 21 -10.763 -0.393 1.939 1.00 0.00 N ATOM 258 CA SER A 21 -11.613 -0.820 3.054 1.00 0.00 C ATOM 259 C SER A 21 -11.862 -2.337 3.115 1.00 0.00 C ATOM 260 O SER A 21 -12.584 -2.834 3.972 1.00 0.00 O ATOM 261 CB SER A 21 -12.970 -0.073 3.013 1.00 0.00 C ATOM 262 OG SER A 21 -13.725 -0.288 4.202 1.00 0.00 O ATOM 0 H SER A 21 -11.242 0.165 1.232 1.00 0.00 H new ATOM 0 HA SER A 21 -11.060 -0.563 3.957 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.794 0.995 2.882 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.545 -0.410 2.151 1.00 0.00 H new ATOM 0 HG SER A 21 -13.630 -1.221 4.486 1.00 0.00 H new ATOM 268 N GLY A 22 -11.231 -3.085 2.189 1.00 0.00 N ATOM 269 CA GLY A 22 -11.121 -4.531 2.131 1.00 0.00 C ATOM 270 C GLY A 22 -9.707 -5.022 1.911 1.00 0.00 C ATOM 271 O GLY A 22 -9.521 -6.194 1.621 1.00 0.00 O ATOM 0 H GLY A 22 -10.751 -2.644 1.405 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.503 -4.954 3.060 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.755 -4.903 1.327 1.00 0.00 H new ATOM 275 N THR A 23 -8.677 -4.148 1.961 1.00 0.00 N ATOM 276 CA THR A 23 -7.286 -4.538 1.696 1.00 0.00 C ATOM 277 C THR A 23 -6.385 -4.093 2.849 1.00 0.00 C ATOM 278 O THR A 23 -6.649 -3.102 3.522 1.00 0.00 O ATOM 279 CB THR A 23 -6.683 -3.981 0.396 1.00 0.00 C ATOM 280 OG1 THR A 23 -6.569 -2.581 0.407 1.00 0.00 O ATOM 281 CG2 THR A 23 -7.494 -4.335 -0.856 1.00 0.00 C ATOM 0 H THR A 23 -8.792 -3.160 2.185 1.00 0.00 H new ATOM 0 HA THR A 23 -7.326 -5.622 1.591 1.00 0.00 H new ATOM 0 HB THR A 23 -5.701 -4.453 0.353 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.443 -2.256 -0.509 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.010 -3.910 -1.735 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.548 -5.419 -0.960 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.501 -3.929 -0.764 1.00 0.00 H new ATOM 289 N THR A 24 -5.256 -4.778 3.074 1.00 0.00 N ATOM 290 CA THR A 24 -4.378 -4.622 4.236 1.00 0.00 C ATOM 291 C THR A 24 -3.028 -4.064 3.828 1.00 0.00 C ATOM 292 O THR A 24 -2.502 -4.415 2.782 1.00 0.00 O ATOM 293 CB THR A 24 -4.103 -5.937 4.982 1.00 0.00 C ATOM 294 OG1 THR A 24 -4.987 -6.988 4.622 1.00 0.00 O ATOM 295 CG2 THR A 24 -4.327 -5.717 6.478 1.00 0.00 C ATOM 0 H THR A 24 -4.917 -5.486 2.422 1.00 0.00 H new ATOM 0 HA THR A 24 -4.916 -3.942 4.896 1.00 0.00 H new ATOM 0 HB THR A 24 -3.082 -6.216 4.724 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.978 -7.104 3.649 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.134 -6.646 7.015 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.650 -4.942 6.837 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.357 -5.406 6.650 1.00 0.00 H new ATOM 303 N CYS A 25 -2.402 -3.180 4.639 1.00 0.00 N ATOM 304 CA CYS A 25 -1.085 -2.626 4.323 1.00 0.00 C ATOM 305 C CYS A 25 0.003 -3.549 4.816 1.00 0.00 C ATOM 306 O CYS A 25 0.308 -3.593 6.006 1.00 0.00 O ATOM 307 CB CYS A 25 -0.863 -1.207 4.937 1.00 0.00 C ATOM 308 SG CYS A 25 0.756 -0.451 4.547 1.00 0.00 S ATOM 0 H CYS A 25 -2.797 -2.841 5.516 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.042 -2.531 3.238 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.653 -0.545 4.582 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.966 -1.274 6.020 1.00 0.00 H new ATOM 313 N GLN A 26 0.613 -4.316 3.901 1.00 0.00 N ATOM 314 CA GLN A 26 1.659 -5.244 4.262 1.00 0.00 C ATOM 315 C GLN A 26 2.909 -4.870 3.505 1.00 0.00 C ATOM 316 O GLN A 26 2.898 -4.510 2.325 1.00 0.00 O ATOM 317 CB GLN A 26 1.276 -6.720 4.004 1.00 0.00 C ATOM 318 CG GLN A 26 -0.113 -7.083 4.587 1.00 0.00 C ATOM 319 CD GLN A 26 -0.486 -8.537 4.295 1.00 0.00 C ATOM 320 OE1 GLN A 26 0.366 -9.402 4.104 1.00 0.00 O ATOM 321 NE2 GLN A 26 -1.804 -8.837 4.266 1.00 0.00 N ATOM 0 H GLN A 26 0.389 -4.301 2.906 1.00 0.00 H new ATOM 0 HA GLN A 26 1.827 -5.169 5.336 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.277 -6.910 2.931 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.032 -7.370 4.443 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.110 -6.917 5.664 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.869 -6.421 4.165 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.497 -8.106 4.427 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.105 -9.794 4.083 1.00 0.00 H new ATOM 330 N VAL A 27 4.040 -4.878 4.227 1.00 0.00 N ATOM 331 CA VAL A 27 5.338 -4.576 3.670 1.00 0.00 C ATOM 332 C VAL A 27 5.798 -5.565 2.618 1.00 0.00 C ATOM 333 O VAL A 27 5.594 -6.768 2.741 1.00 0.00 O ATOM 334 CB VAL A 27 6.384 -4.297 4.752 1.00 0.00 C ATOM 335 CG1 VAL A 27 7.759 -3.949 4.137 1.00 0.00 C ATOM 336 CG2 VAL A 27 5.894 -3.153 5.673 1.00 0.00 C ATOM 0 H VAL A 27 4.064 -5.098 5.223 1.00 0.00 H new ATOM 0 HA VAL A 27 5.217 -3.642 3.122 1.00 0.00 H new ATOM 0 HB VAL A 27 6.512 -5.204 5.343 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.476 -3.757 4.935 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.107 -4.784 3.529 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.664 -3.060 3.513 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.642 -2.959 6.441 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.739 -2.251 5.081 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.956 -3.443 6.146 1.00 0.00 H new ATOM 346 N LEU A 28 6.415 -5.057 1.535 1.00 0.00 N ATOM 347 CA LEU A 28 6.937 -5.883 0.472 1.00 0.00 C ATOM 348 C LEU A 28 8.448 -5.929 0.591 1.00 0.00 C ATOM 349 O LEU A 28 9.050 -6.862 1.110 1.00 0.00 O ATOM 350 CB LEU A 28 6.498 -5.326 -0.919 1.00 0.00 C ATOM 351 CG LEU A 28 5.736 -6.367 -1.751 1.00 0.00 C ATOM 352 CD1 LEU A 28 4.237 -6.132 -1.595 1.00 0.00 C ATOM 353 CD2 LEU A 28 6.149 -6.365 -3.231 1.00 0.00 C ATOM 0 H LEU A 28 6.557 -4.058 1.388 1.00 0.00 H new ATOM 0 HA LEU A 28 6.539 -6.894 0.558 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.868 -4.449 -0.774 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.379 -4.998 -1.471 1.00 0.00 H new ATOM 0 HG LEU A 28 5.994 -7.356 -1.373 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.690 -6.868 -2.184 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.961 -6.229 -0.545 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.987 -5.130 -1.945 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.577 -7.121 -3.769 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.950 -5.384 -3.663 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.213 -6.588 -3.312 1.00 0.00 H new ATOM 365 N ASN A 29 9.106 -4.866 0.115 1.00 0.00 N ATOM 366 CA ASN A 29 10.537 -4.741 0.056 1.00 0.00 C ATOM 367 C ASN A 29 10.891 -3.621 1.014 1.00 0.00 C ATOM 368 O ASN A 29 10.000 -2.856 1.379 1.00 0.00 O ATOM 369 CB ASN A 29 11.006 -4.375 -1.382 1.00 0.00 C ATOM 370 CG ASN A 29 10.572 -5.476 -2.341 1.00 0.00 C ATOM 371 OD1 ASN A 29 11.025 -6.611 -2.237 1.00 0.00 O ATOM 372 ND2 ASN A 29 9.711 -5.149 -3.330 1.00 0.00 N ATOM 0 H ASN A 29 8.622 -4.046 -0.250 1.00 0.00 H new ATOM 0 HA ASN A 29 11.024 -5.679 0.321 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.577 -3.420 -1.686 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.090 -4.260 -1.407 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.425 -5.853 -4.010 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.348 -4.198 -3.396 1.00 0.00 H new ATOM 379 N PRO A 30 12.135 -3.381 1.411 1.00 0.00 N ATOM 380 CA PRO A 30 12.456 -2.307 2.364 1.00 0.00 C ATOM 381 C PRO A 30 12.282 -0.911 1.760 1.00 0.00 C ATOM 382 O PRO A 30 12.570 0.088 2.407 1.00 0.00 O ATOM 383 CB PRO A 30 13.943 -2.563 2.702 1.00 0.00 C ATOM 384 CG PRO A 30 14.205 -4.037 2.366 1.00 0.00 C ATOM 385 CD PRO A 30 13.223 -4.345 1.242 1.00 0.00 C ATOM 0 HA PRO A 30 11.794 -2.324 3.230 1.00 0.00 H new ATOM 0 HB2 PRO A 30 14.593 -1.909 2.121 1.00 0.00 H new ATOM 0 HB3 PRO A 30 14.145 -2.361 3.754 1.00 0.00 H new ATOM 0 HG2 PRO A 30 15.236 -4.196 2.049 1.00 0.00 H new ATOM 0 HG3 PRO A 30 14.035 -4.679 3.230 1.00 0.00 H new ATOM 0 HD2 PRO A 30 13.696 -4.239 0.266 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.856 -5.369 1.309 1.00 0.00 H new ATOM 393 N TYR A 31 11.812 -0.845 0.505 1.00 0.00 N ATOM 394 CA TYR A 31 11.544 0.348 -0.259 1.00 0.00 C ATOM 395 C TYR A 31 10.125 0.338 -0.830 1.00 0.00 C ATOM 396 O TYR A 31 9.730 1.258 -1.543 1.00 0.00 O ATOM 397 CB TYR A 31 12.594 0.469 -1.405 1.00 0.00 C ATOM 398 CG TYR A 31 13.900 0.980 -0.844 1.00 0.00 C ATOM 399 CD1 TYR A 31 14.786 0.143 -0.139 1.00 0.00 C ATOM 400 CD2 TYR A 31 14.240 2.333 -1.002 1.00 0.00 C ATOM 401 CE1 TYR A 31 15.921 0.672 0.494 1.00 0.00 C ATOM 402 CE2 TYR A 31 15.383 2.861 -0.389 1.00 0.00 C ATOM 403 CZ TYR A 31 16.206 2.037 0.380 1.00 0.00 C ATOM 404 OH TYR A 31 17.303 2.603 1.054 1.00 0.00 O ATOM 0 H TYR A 31 11.600 -1.691 -0.025 1.00 0.00 H new ATOM 0 HA TYR A 31 11.622 1.212 0.401 1.00 0.00 H new ATOM 0 HB2 TYR A 31 12.745 -0.502 -1.878 1.00 0.00 H new ATOM 0 HB3 TYR A 31 12.228 1.146 -2.177 1.00 0.00 H new ATOM 0 HD1 TYR A 31 14.590 -0.918 -0.085 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.613 2.974 -1.603 1.00 0.00 H new ATOM 0 HE1 TYR A 31 16.572 0.028 1.067 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.628 3.906 -0.511 1.00 0.00 H new ATOM 0 HH TYR A 31 17.348 3.562 0.858 1.00 0.00 H new ATOM 414 N TYR A 32 9.296 -0.688 -0.534 1.00 0.00 N ATOM 415 CA TYR A 32 7.968 -0.782 -1.118 1.00 0.00 C ATOM 416 C TYR A 32 7.019 -1.573 -0.222 1.00 0.00 C ATOM 417 O TYR A 32 7.382 -2.631 0.273 1.00 0.00 O ATOM 418 CB TYR A 32 8.047 -1.422 -2.541 1.00 0.00 C ATOM 419 CG TYR A 32 6.697 -1.481 -3.207 1.00 0.00 C ATOM 420 CD1 TYR A 32 6.105 -0.299 -3.666 1.00 0.00 C ATOM 421 CD2 TYR A 32 6.001 -2.689 -3.357 1.00 0.00 C ATOM 422 CE1 TYR A 32 4.806 -0.308 -4.191 1.00 0.00 C ATOM 423 CE2 TYR A 32 4.715 -2.710 -3.916 1.00 0.00 C ATOM 424 CZ TYR A 32 4.108 -1.510 -4.306 1.00 0.00 C ATOM 425 OH TYR A 32 2.805 -1.486 -4.832 1.00 0.00 O ATOM 0 H TYR A 32 9.534 -1.449 0.102 1.00 0.00 H new ATOM 0 HA TYR A 32 7.568 0.228 -1.209 1.00 0.00 H new ATOM 0 HB2 TYR A 32 8.733 -0.844 -3.161 1.00 0.00 H new ATOM 0 HB3 TYR A 32 8.458 -2.429 -2.464 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.655 0.629 -3.615 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.460 -3.613 -3.039 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.345 0.616 -4.507 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.195 -3.648 -4.045 1.00 0.00 H new ATOM 0 HH TYR A 32 2.444 -2.397 -4.853 1.00 0.00 H new ATOM 435 N SER A 33 5.760 -1.128 -0.065 1.00 0.00 N ATOM 436 CA SER A 33 4.742 -1.866 0.675 1.00 0.00 C ATOM 437 C SER A 33 3.437 -1.605 -0.001 1.00 0.00 C ATOM 438 O SER A 33 3.187 -0.473 -0.421 1.00 0.00 O ATOM 439 CB SER A 33 4.543 -1.422 2.142 1.00 0.00 C ATOM 440 OG SER A 33 5.772 -1.544 2.846 1.00 0.00 O ATOM 0 H SER A 33 5.427 -0.245 -0.451 1.00 0.00 H new ATOM 0 HA SER A 33 5.070 -2.905 0.687 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.193 -0.390 2.176 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.777 -2.034 2.618 1.00 0.00 H new ATOM 0 HG SER A 33 6.257 -0.693 2.807 1.00 0.00 H new ATOM 446 N GLN A 34 2.579 -2.629 -0.126 1.00 0.00 N ATOM 447 CA GLN A 34 1.376 -2.522 -0.919 1.00 0.00 C ATOM 448 C GLN A 34 0.155 -2.920 -0.108 1.00 0.00 C ATOM 449 O GLN A 34 0.221 -3.300 1.058 1.00 0.00 O ATOM 450 CB GLN A 34 1.459 -3.386 -2.212 1.00 0.00 C ATOM 451 CG GLN A 34 1.072 -4.880 -2.060 1.00 0.00 C ATOM 452 CD GLN A 34 1.191 -5.685 -3.355 1.00 0.00 C ATOM 453 OE1 GLN A 34 1.727 -6.788 -3.406 1.00 0.00 O ATOM 454 NE2 GLN A 34 0.634 -5.148 -4.460 1.00 0.00 N ATOM 0 H GLN A 34 2.710 -3.537 0.319 1.00 0.00 H new ATOM 0 HA GLN A 34 1.280 -1.477 -1.215 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.811 -2.939 -2.966 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.478 -3.333 -2.595 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.709 -5.335 -1.301 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.046 -4.945 -1.696 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.190 -4.231 -4.413 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.657 -5.659 -5.343 1.00 0.00 H new ATOM 463 N CYS A 35 -1.016 -2.812 -0.751 1.00 0.00 N ATOM 464 CA CYS A 35 -2.315 -3.097 -0.189 1.00 0.00 C ATOM 465 C CYS A 35 -2.936 -4.401 -0.646 1.00 0.00 C ATOM 466 O CYS A 35 -3.143 -4.621 -1.832 1.00 0.00 O ATOM 467 CB CYS A 35 -3.273 -1.973 -0.615 1.00 0.00 C ATOM 468 SG CYS A 35 -2.836 -0.409 0.148 1.00 0.00 S ATOM 0 H CYS A 35 -1.070 -2.508 -1.723 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.166 -3.173 0.888 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.252 -1.868 -1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.293 -2.240 -0.340 1.00 0.00 H new ATOM 473 N LEU A 36 -3.286 -5.306 0.270 1.00 0.00 N ATOM 474 CA LEU A 36 -3.738 -6.641 -0.069 1.00 0.00 C ATOM 475 C LEU A 36 -5.148 -6.925 0.477 1.00 0.00 C ATOM 476 O LEU A 36 -5.309 -7.012 1.718 1.00 0.00 O ATOM 477 CB LEU A 36 -2.820 -7.732 0.514 1.00 0.00 C ATOM 478 CG LEU A 36 -1.334 -7.638 0.124 1.00 0.00 C ATOM 479 CD1 LEU A 36 -1.158 -7.517 -1.396 1.00 0.00 C ATOM 480 CD2 LEU A 36 -0.597 -6.520 0.879 1.00 0.00 C ATOM 481 OXT LEU A 36 -6.086 -7.051 -0.346 1.00 0.00 O ATOM 0 H LEU A 36 -3.261 -5.124 1.273 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.728 -6.673 -1.158 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.893 -7.699 1.601 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.198 -8.705 0.199 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.868 -8.574 0.433 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.097 -7.453 -1.635 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.587 -8.393 -1.883 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.665 -6.620 -1.751 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.447 -6.497 0.567 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.064 -5.561 0.655 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.651 -6.708 1.951 1.00 0.00 H new