USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 225 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 Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.88! K(o=-1.9!,f=-1) USER MOD Single : A 33 THR OG1 : rot 70:sc= 0.471 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -52:sc= 0.841 USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 3 -5.309 6.216 2.441 1.00 0.00 N ATOM 23 CA CYS A 3 -4.221 5.253 2.260 1.00 0.00 C ATOM 24 C CYS A 3 -4.609 3.879 2.806 1.00 0.00 C ATOM 25 O CYS A 3 -5.463 3.775 3.692 1.00 0.00 O ATOM 26 CB CYS A 3 -2.950 5.757 2.951 1.00 0.00 C ATOM 27 SG CYS A 3 -3.118 5.992 4.750 1.00 0.00 S ATOM 0 HA CYS A 3 -4.029 5.152 1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.143 5.049 2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.656 6.704 2.499 1.00 0.00 H new ATOM 32 N ALA A 4 -3.972 2.829 2.269 1.00 0.00 N ATOM 33 CA ALA A 4 -4.243 1.452 2.690 1.00 0.00 C ATOM 34 C ALA A 4 -3.309 1.012 3.813 1.00 0.00 C ATOM 35 O ALA A 4 -2.171 1.483 3.906 1.00 0.00 O ATOM 36 CB ALA A 4 -4.111 0.505 1.506 1.00 0.00 C ATOM 0 H ALA A 4 -3.263 2.910 1.540 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.264 1.418 3.070 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.315 -0.515 1.832 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.825 0.788 0.732 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.099 0.563 1.105 1.00 0.00 H new ATOM 42 N PHE A 5 -3.805 0.104 4.660 1.00 0.00 N ATOM 43 CA PHE A 5 -3.026 -0.427 5.780 1.00 0.00 C ATOM 44 C PHE A 5 -2.416 -1.792 5.426 1.00 0.00 C ATOM 45 O PHE A 5 -2.730 -2.369 4.382 1.00 0.00 O ATOM 46 CB PHE A 5 -3.885 -0.514 7.066 1.00 0.00 C ATOM 47 CG PHE A 5 -5.238 -1.168 6.906 1.00 0.00 C ATOM 48 CD1 PHE A 5 -5.358 -2.550 6.847 1.00 0.00 C ATOM 49 CD2 PHE A 5 -6.387 -0.397 6.826 1.00 0.00 C ATOM 50 CE1 PHE A 5 -6.598 -3.146 6.710 1.00 0.00 C ATOM 51 CE2 PHE A 5 -7.628 -0.988 6.689 1.00 0.00 C ATOM 52 CZ PHE A 5 -7.734 -2.364 6.631 1.00 0.00 C ATOM 0 H PHE A 5 -4.748 -0.279 4.589 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.207 0.264 5.976 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.323 -1.064 7.820 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.033 0.495 7.451 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.473 -3.166 6.909 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.311 0.679 6.871 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.678 -4.222 6.665 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.515 -0.375 6.627 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.703 -2.828 6.524 1.00 0.00 H new ATOM 62 N GLU A 6 -1.544 -2.296 6.313 1.00 0.00 N ATOM 63 CA GLU A 6 -0.854 -3.584 6.128 1.00 0.00 C ATOM 64 C GLU A 6 -1.834 -4.761 6.011 1.00 0.00 C ATOM 65 O GLU A 6 -2.722 -4.927 6.854 1.00 0.00 O ATOM 66 CB GLU A 6 0.103 -3.825 7.306 1.00 0.00 C ATOM 67 CG GLU A 6 1.282 -4.736 6.983 1.00 0.00 C ATOM 68 CD GLU A 6 2.127 -5.046 8.202 1.00 0.00 C ATOM 69 OE1 GLU A 6 2.856 -4.144 8.664 1.00 0.00 O ATOM 70 OE2 GLU A 6 2.058 -6.192 8.696 1.00 0.00 O ATOM 0 H GLU A 6 -1.296 -1.821 7.181 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.299 -3.528 5.192 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.486 -2.864 7.650 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.460 -4.259 8.133 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.911 -5.668 6.556 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.905 -4.263 6.224 1.00 0.00 H new ATOM 77 N GLY A 7 -1.655 -5.562 4.954 1.00 0.00 N ATOM 78 CA GLY A 7 -2.500 -6.731 4.736 1.00 0.00 C ATOM 79 C GLY A 7 -3.464 -6.601 3.566 1.00 0.00 C ATOM 80 O GLY A 7 -3.936 -7.618 3.048 1.00 0.00 O ATOM 0 H GLY A 7 -0.937 -5.420 4.244 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.862 -7.599 4.571 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.073 -6.924 5.643 1.00 0.00 H new ATOM 84 N GLU A 8 -3.761 -5.364 3.145 1.00 0.00 N ATOM 85 CA GLU A 8 -4.693 -5.135 2.033 1.00 0.00 C ATOM 86 C GLU A 8 -3.961 -4.677 0.758 1.00 0.00 C ATOM 87 O GLU A 8 -2.737 -4.495 0.762 1.00 0.00 O ATOM 88 CB GLU A 8 -5.798 -4.130 2.443 1.00 0.00 C ATOM 89 CG GLU A 8 -5.309 -2.724 2.784 1.00 0.00 C ATOM 90 CD GLU A 8 -6.427 -1.700 2.764 1.00 0.00 C ATOM 91 OE1 GLU A 8 -6.699 -1.140 1.682 1.00 0.00 O ATOM 92 OE2 GLU A 8 -7.031 -1.461 3.828 1.00 0.00 O ATOM 0 H GLU A 8 -3.373 -4.514 3.553 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.170 -6.087 1.800 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.520 -4.058 1.630 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.329 -4.531 3.306 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.846 -2.733 3.771 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.537 -2.429 2.073 1.00 0.00 H new ATOM 99 N SER A 9 -4.737 -4.496 -0.324 1.00 0.00 N ATOM 100 CA SER A 9 -4.205 -4.064 -1.618 1.00 0.00 C ATOM 101 C SER A 9 -4.239 -2.544 -1.745 1.00 0.00 C ATOM 102 O SER A 9 -5.160 -1.891 -1.245 1.00 0.00 O ATOM 103 CB SER A 9 -5.004 -4.700 -2.757 1.00 0.00 C ATOM 104 OG SER A 9 -4.938 -6.114 -2.700 1.00 0.00 O ATOM 0 H SER A 9 -5.746 -4.646 -0.322 1.00 0.00 H new ATOM 0 HA SER A 9 -3.167 -4.390 -1.682 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.044 -4.379 -2.699 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.616 -4.353 -3.715 1.00 0.00 H new ATOM 0 HG SER A 9 -5.458 -6.496 -3.438 1.00 0.00 H new ATOM 110 N CYS A 10 -3.225 -1.996 -2.421 1.00 0.00 N ATOM 111 CA CYS A 10 -3.103 -0.553 -2.628 1.00 0.00 C ATOM 112 C CYS A 10 -2.764 -0.236 -4.084 1.00 0.00 C ATOM 113 O CYS A 10 -1.821 -0.804 -4.646 1.00 0.00 O ATOM 114 CB CYS A 10 -2.027 0.020 -1.697 1.00 0.00 C ATOM 115 SG CYS A 10 -0.494 -0.968 -1.646 1.00 0.00 S ATOM 0 H CYS A 10 -2.469 -2.539 -2.838 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.062 -0.090 -2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.785 1.033 -2.018 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.434 0.094 -0.689 1.00 0.00 H new ATOM 120 N ASN A 11 -3.550 0.665 -4.685 1.00 0.00 N ATOM 121 CA ASN A 11 -3.346 1.082 -6.074 1.00 0.00 C ATOM 122 C ASN A 11 -2.617 2.420 -6.135 1.00 0.00 C ATOM 123 O ASN A 11 -3.119 3.437 -5.646 1.00 0.00 O ATOM 124 CB ASN A 11 -4.685 1.174 -6.812 1.00 0.00 C ATOM 125 CG ASN A 11 -5.017 -0.098 -7.565 1.00 0.00 C ATOM 126 OD1 ASN A 11 -5.684 -0.991 -7.040 1.00 0.00 O ATOM 127 ND2 ASN A 11 -4.548 -0.188 -8.804 1.00 0.00 N ATOM 0 H ASN A 11 -4.338 1.121 -4.226 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.729 0.330 -6.566 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.478 1.386 -6.095 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.655 2.010 -7.511 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.736 -1.021 -9.361 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.000 0.576 -9.199 1.00 0.00 H new ATOM 134 N VAL A 12 -1.440 2.414 -6.779 1.00 0.00 N ATOM 135 CA VAL A 12 -0.591 3.619 -6.908 1.00 0.00 C ATOM 136 C VAL A 12 -1.167 4.662 -7.894 1.00 0.00 C ATOM 137 O VAL A 12 -0.490 5.638 -8.239 1.00 0.00 O ATOM 138 CB VAL A 12 0.873 3.253 -7.324 1.00 0.00 C ATOM 139 CG1 VAL A 12 1.558 2.435 -6.236 1.00 0.00 C ATOM 140 CG2 VAL A 12 0.928 2.503 -8.659 1.00 0.00 C ATOM 0 H VAL A 12 -1.048 1.584 -7.223 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.578 4.073 -5.917 1.00 0.00 H new ATOM 0 HB VAL A 12 1.407 4.194 -7.453 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.574 2.193 -6.548 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.590 3.013 -5.312 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.001 1.513 -6.068 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.965 2.272 -8.904 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.358 1.577 -8.580 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.500 3.126 -9.444 1.00 0.00 H new ATOM 150 N GLN A 13 -2.417 4.455 -8.321 1.00 0.00 N ATOM 151 CA GLN A 13 -3.075 5.356 -9.264 1.00 0.00 C ATOM 152 C GLN A 13 -4.101 6.258 -8.564 1.00 0.00 C ATOM 153 O GLN A 13 -4.341 7.383 -9.012 1.00 0.00 O ATOM 154 CB GLN A 13 -3.754 4.534 -10.373 1.00 0.00 C ATOM 155 CG GLN A 13 -3.909 5.268 -11.704 1.00 0.00 C ATOM 156 CD GLN A 13 -2.627 5.301 -12.518 1.00 0.00 C ATOM 157 OE1 GLN A 13 -1.820 6.222 -12.389 1.00 0.00 O ATOM 158 NE2 GLN A 13 -2.435 4.293 -13.361 1.00 0.00 N ATOM 0 H GLN A 13 -2.993 3.667 -8.025 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.316 6.004 -9.702 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.176 3.625 -10.539 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.740 4.225 -10.026 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.692 4.786 -12.289 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.238 6.290 -11.513 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.131 3.551 -13.435 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.592 4.261 -13.934 1.00 0.00 H new ATOM 167 N PHE A 14 -4.701 5.760 -7.469 1.00 0.00 N ATOM 168 CA PHE A 14 -5.724 6.517 -6.722 1.00 0.00 C ATOM 169 C PHE A 14 -5.736 6.185 -5.223 1.00 0.00 C ATOM 170 O PHE A 14 -6.141 7.026 -4.414 1.00 0.00 O ATOM 171 CB PHE A 14 -7.131 6.263 -7.310 1.00 0.00 C ATOM 172 CG PHE A 14 -7.337 4.856 -7.808 1.00 0.00 C ATOM 173 CD1 PHE A 14 -7.771 3.857 -6.954 1.00 0.00 C ATOM 174 CD2 PHE A 14 -7.065 4.535 -9.127 1.00 0.00 C ATOM 175 CE1 PHE A 14 -7.934 2.563 -7.407 1.00 0.00 C ATOM 176 CE2 PHE A 14 -7.221 3.243 -9.585 1.00 0.00 C ATOM 177 CZ PHE A 14 -7.655 2.256 -8.724 1.00 0.00 C ATOM 0 H PHE A 14 -4.497 4.839 -7.081 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.459 7.569 -6.828 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.878 6.481 -6.547 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.302 6.958 -8.132 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.985 4.092 -5.922 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.727 5.305 -9.805 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.279 1.793 -6.733 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.004 3.005 -10.616 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.776 1.244 -9.080 1.00 0.00 H new ATOM 187 N TYR A 15 -5.297 4.972 -4.855 1.00 0.00 N ATOM 188 CA TYR A 15 -5.298 4.553 -3.449 1.00 0.00 C ATOM 189 C TYR A 15 -3.897 4.086 -2.992 1.00 0.00 C ATOM 190 O TYR A 15 -3.579 2.894 -3.086 1.00 0.00 O ATOM 191 CB TYR A 15 -6.345 3.446 -3.238 1.00 0.00 C ATOM 192 CG TYR A 15 -6.863 3.337 -1.817 1.00 0.00 C ATOM 193 CD1 TYR A 15 -7.883 4.167 -1.363 1.00 0.00 C ATOM 194 CD2 TYR A 15 -6.338 2.402 -0.935 1.00 0.00 C ATOM 195 CE1 TYR A 15 -8.361 4.068 -0.070 1.00 0.00 C ATOM 196 CE2 TYR A 15 -6.812 2.296 0.359 1.00 0.00 C ATOM 197 CZ TYR A 15 -7.823 3.131 0.786 1.00 0.00 C ATOM 198 OH TYR A 15 -8.297 3.029 2.074 1.00 0.00 O ATOM 0 H TYR A 15 -4.941 4.272 -5.505 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.563 5.414 -2.835 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.187 3.627 -3.906 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.909 2.490 -3.527 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.308 4.901 -2.032 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.546 1.746 -1.266 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.152 4.721 0.268 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.393 1.563 1.032 1.00 0.00 H new ATOM 0 HH TYR A 15 -7.812 2.320 2.546 1.00 0.00 H new ATOM 208 N PRO A 16 -3.022 5.020 -2.506 1.00 0.00 N ATOM 209 CA PRO A 16 -1.669 4.664 -2.036 1.00 0.00 C ATOM 210 C PRO A 16 -1.675 4.029 -0.633 1.00 0.00 C ATOM 211 O PRO A 16 -2.727 3.940 0.006 1.00 0.00 O ATOM 212 CB PRO A 16 -0.937 6.013 -2.032 1.00 0.00 C ATOM 213 CG PRO A 16 -1.995 7.047 -1.826 1.00 0.00 C ATOM 214 CD PRO A 16 -3.270 6.485 -2.406 1.00 0.00 C ATOM 0 HA PRO A 16 -1.197 3.912 -2.668 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.192 6.052 -1.237 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.409 6.175 -2.972 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.117 7.270 -0.766 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.724 7.981 -2.319 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.125 6.700 -1.766 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.486 6.918 -3.383 1.00 0.00 H new ATOM 222 N CYS A 17 -0.494 3.588 -0.170 1.00 0.00 N ATOM 223 CA CYS A 17 -0.353 2.966 1.151 1.00 0.00 C ATOM 224 C CYS A 17 -0.085 4.025 2.227 1.00 0.00 C ATOM 225 O CYS A 17 0.328 5.145 1.910 1.00 0.00 O ATOM 226 CB CYS A 17 0.776 1.930 1.128 1.00 0.00 C ATOM 227 SG CYS A 17 0.683 0.697 2.467 1.00 0.00 S ATOM 0 H CYS A 17 0.378 3.652 -0.695 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.288 2.463 1.396 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.759 1.411 0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.732 2.449 1.193 1.00 0.00 H new ATOM 232 N CYS A 18 -0.323 3.661 3.498 1.00 0.00 N ATOM 233 CA CYS A 18 -0.127 4.578 4.630 1.00 0.00 C ATOM 234 C CYS A 18 1.358 4.680 5.041 1.00 0.00 C ATOM 235 O CYS A 18 1.915 3.722 5.592 1.00 0.00 O ATOM 236 CB CYS A 18 -0.977 4.130 5.825 1.00 0.00 C ATOM 237 SG CYS A 18 -2.772 4.143 5.511 1.00 0.00 S ATOM 0 H CYS A 18 -0.653 2.734 3.767 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.447 5.569 4.309 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.677 3.122 6.113 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.763 4.780 6.673 1.00 0.00 H new ATOM 242 N PRO A 19 2.031 5.842 4.763 1.00 0.00 N ATOM 243 CA PRO A 19 3.444 6.045 5.128 1.00 0.00 C ATOM 244 C PRO A 19 3.627 6.507 6.587 1.00 0.00 C ATOM 245 O PRO A 19 2.642 6.713 7.304 1.00 0.00 O ATOM 246 CB PRO A 19 3.892 7.128 4.139 1.00 0.00 C ATOM 247 CG PRO A 19 2.670 7.939 3.847 1.00 0.00 C ATOM 248 CD PRO A 19 1.480 7.028 4.046 1.00 0.00 C ATOM 0 HA PRO A 19 4.025 5.125 5.071 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.680 7.747 4.567 1.00 0.00 H new ATOM 0 HB3 PRO A 19 4.295 6.684 3.228 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.611 8.801 4.511 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.696 8.323 2.827 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.700 7.517 4.629 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.035 6.743 3.093 1.00 0.00 H new ATOM 256 N GLY A 20 4.889 6.665 7.006 1.00 0.00 N ATOM 257 CA GLY A 20 5.189 7.102 8.364 1.00 0.00 C ATOM 258 C GLY A 20 5.576 5.957 9.283 1.00 0.00 C ATOM 259 O GLY A 20 6.487 6.099 10.104 1.00 0.00 O ATOM 0 H GLY A 20 5.710 6.497 6.424 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.001 7.828 8.335 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.319 7.613 8.776 1.00 0.00 H new ATOM 263 N LEU A 21 4.880 4.821 9.142 1.00 0.00 N ATOM 264 CA LEU A 21 5.139 3.631 9.961 1.00 0.00 C ATOM 265 C LEU A 21 6.203 2.732 9.323 1.00 0.00 C ATOM 266 O LEU A 21 7.042 2.162 10.027 1.00 0.00 O ATOM 267 CB LEU A 21 3.843 2.835 10.174 1.00 0.00 C ATOM 268 CG LEU A 21 2.762 3.535 11.010 1.00 0.00 C ATOM 269 CD1 LEU A 21 1.378 3.067 10.586 1.00 0.00 C ATOM 270 CD2 LEU A 21 2.974 3.274 12.497 1.00 0.00 C ATOM 0 H LEU A 21 4.128 4.702 8.463 1.00 0.00 H new ATOM 0 HA LEU A 21 5.515 3.971 10.926 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.422 2.594 9.198 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.094 1.890 10.656 1.00 0.00 H new ATOM 0 HG LEU A 21 2.839 4.608 10.835 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.623 3.572 11.188 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.221 3.303 9.534 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.297 1.990 10.732 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.196 3.780 13.070 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.927 2.202 12.689 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.951 3.653 12.797 1.00 0.00 H new ATOM 282 N GLY A 22 6.155 2.615 7.990 1.00 0.00 N ATOM 283 CA GLY A 22 7.110 1.791 7.264 1.00 0.00 C ATOM 284 C GLY A 22 6.436 0.727 6.420 1.00 0.00 C ATOM 285 O GLY A 22 6.788 -0.453 6.508 1.00 0.00 O ATOM 0 H GLY A 22 5.465 3.081 7.401 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.719 2.427 6.622 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.786 1.313 7.973 1.00 0.00 H new ATOM 289 N LEU A 23 5.467 1.152 5.603 1.00 0.00 N ATOM 290 CA LEU A 23 4.727 0.239 4.730 1.00 0.00 C ATOM 291 C LEU A 23 5.007 0.544 3.262 1.00 0.00 C ATOM 292 O LEU A 23 5.261 1.696 2.897 1.00 0.00 O ATOM 293 CB LEU A 23 3.216 0.330 5.003 1.00 0.00 C ATOM 294 CG LEU A 23 2.763 -0.051 6.422 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.400 0.552 6.720 1.00 0.00 C ATOM 296 CD2 LEU A 23 2.710 -1.566 6.595 1.00 0.00 C ATOM 0 H LEU A 23 5.177 2.127 5.529 1.00 0.00 H new ATOM 0 HA LEU A 23 5.064 -0.775 4.947 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.891 1.351 4.801 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.699 -0.315 4.293 1.00 0.00 H new ATOM 0 HG LEU A 23 3.493 0.349 7.126 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.092 0.274 7.728 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.458 1.638 6.645 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.671 0.177 6.001 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.387 -1.805 7.608 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.005 -1.989 5.879 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.700 -1.987 6.421 1.00 0.00 H new ATOM 308 N THR A 24 4.957 -0.501 2.431 1.00 0.00 N ATOM 309 CA THR A 24 5.205 -0.370 0.993 1.00 0.00 C ATOM 310 C THR A 24 4.219 -1.220 0.180 1.00 0.00 C ATOM 311 O THR A 24 3.695 -2.221 0.678 1.00 0.00 O ATOM 312 CB THR A 24 6.679 -0.740 0.629 1.00 0.00 C ATOM 313 OG1 THR A 24 6.906 -0.551 -0.775 1.00 0.00 O ATOM 314 CG2 THR A 24 7.039 -2.181 1.011 1.00 0.00 C ATOM 0 H THR A 24 4.746 -1.452 2.732 1.00 0.00 H new ATOM 0 HA THR A 24 5.049 0.677 0.733 1.00 0.00 H new ATOM 0 HB THR A 24 7.320 -0.075 1.207 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.833 -0.784 -0.991 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.074 -2.383 0.735 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.918 -2.314 2.086 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.382 -2.872 0.484 1.00 0.00 H new ATOM 322 N CYS A 25 3.982 -0.802 -1.069 1.00 0.00 N ATOM 323 CA CYS A 25 3.077 -1.507 -1.974 1.00 0.00 C ATOM 324 C CYS A 25 3.859 -2.438 -2.902 1.00 0.00 C ATOM 325 O CYS A 25 4.764 -1.996 -3.617 1.00 0.00 O ATOM 326 CB CYS A 25 2.272 -0.498 -2.797 1.00 0.00 C ATOM 327 SG CYS A 25 0.994 0.397 -1.852 1.00 0.00 S ATOM 0 H CYS A 25 4.411 0.029 -1.475 1.00 0.00 H new ATOM 0 HA CYS A 25 2.392 -2.111 -1.379 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.959 0.227 -3.233 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.794 -1.022 -3.625 1.00 0.00 H new ATOM 332 N ILE A 26 3.506 -3.729 -2.874 1.00 0.00 N ATOM 333 CA ILE A 26 4.172 -4.736 -3.709 1.00 0.00 C ATOM 334 C ILE A 26 3.130 -5.511 -4.546 1.00 0.00 C ATOM 335 O ILE A 26 2.219 -6.115 -3.974 1.00 0.00 O ATOM 336 CB ILE A 26 5.027 -5.724 -2.850 1.00 0.00 C ATOM 337 CG1 ILE A 26 6.057 -4.951 -2.006 1.00 0.00 C ATOM 338 CG2 ILE A 26 5.744 -6.754 -3.733 1.00 0.00 C ATOM 339 CD1 ILE A 26 6.383 -5.601 -0.674 1.00 0.00 C ATOM 0 H ILE A 26 2.763 -4.101 -2.282 1.00 0.00 H new ATOM 0 HA ILE A 26 4.851 -4.213 -4.382 1.00 0.00 H new ATOM 0 HB ILE A 26 4.348 -6.257 -2.185 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.977 -4.847 -2.581 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.679 -3.945 -1.824 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.330 -7.426 -3.106 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.007 -7.330 -4.292 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.406 -6.239 -4.429 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.116 -4.994 -0.142 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.475 -5.681 -0.076 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.793 -6.596 -0.845 1.00 0.00 H new ATOM 351 N PRO A 27 3.253 -5.517 -5.915 1.00 0.00 N ATOM 352 CA PRO A 27 4.326 -4.828 -6.667 1.00 0.00 C ATOM 353 C PRO A 27 4.117 -3.311 -6.737 1.00 0.00 C ATOM 354 O PRO A 27 5.074 -2.542 -6.600 1.00 0.00 O ATOM 355 CB PRO A 27 4.247 -5.439 -8.079 1.00 0.00 C ATOM 356 CG PRO A 27 3.186 -6.492 -8.034 1.00 0.00 C ATOM 357 CD PRO A 27 2.328 -6.198 -6.837 1.00 0.00 C ATOM 0 HA PRO A 27 5.294 -4.963 -6.185 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.003 -4.676 -8.818 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.206 -5.868 -8.369 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.591 -6.480 -8.947 1.00 0.00 H new ATOM 0 HG3 PRO A 27 3.630 -7.484 -7.956 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.480 -5.565 -7.096 1.00 0.00 H new ATOM 0 HD3 PRO A 27 1.923 -7.110 -6.399 1.00 0.00 H new ATOM 365 N GLY A 28 2.859 -2.898 -6.951 1.00 0.00 N ATOM 366 CA GLY A 28 2.524 -1.483 -7.036 1.00 0.00 C ATOM 367 C GLY A 28 2.594 -0.939 -8.454 1.00 0.00 C ATOM 368 O GLY A 28 2.932 0.230 -8.651 1.00 0.00 O ATOM 0 H GLY A 28 2.065 -3.527 -7.067 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.519 -1.329 -6.643 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.205 -0.916 -6.401 1.00 0.00 H new ATOM 372 N ASN A 29 2.287 -1.796 -9.441 1.00 0.00 N ATOM 373 CA ASN A 29 2.308 -1.399 -10.855 1.00 0.00 C ATOM 374 C ASN A 29 1.199 -2.121 -11.656 1.00 0.00 C ATOM 375 O ASN A 29 1.472 -3.128 -12.323 1.00 0.00 O ATOM 376 CB ASN A 29 3.699 -1.638 -11.490 1.00 0.00 C ATOM 377 CG ASN A 29 4.272 -3.023 -11.219 1.00 0.00 C ATOM 378 OD1 ASN A 29 4.021 -3.970 -11.965 1.00 0.00 O ATOM 379 ND2 ASN A 29 5.049 -3.142 -10.149 1.00 0.00 N ATOM 0 H ASN A 29 2.021 -2.768 -9.284 1.00 0.00 H new ATOM 0 HA ASN A 29 2.107 -0.329 -10.896 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.626 -1.490 -12.567 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.394 -0.888 -11.112 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.464 -4.045 -9.918 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.231 -2.331 -9.558 1.00 0.00 H new ATOM 386 N PRO A 30 -0.081 -1.640 -11.588 1.00 0.00 N ATOM 387 CA PRO A 30 -0.497 -0.469 -10.791 1.00 0.00 C ATOM 388 C PRO A 30 -0.921 -0.819 -9.352 1.00 0.00 C ATOM 389 O PRO A 30 -0.824 0.017 -8.447 1.00 0.00 O ATOM 390 CB PRO A 30 -1.689 0.067 -11.587 1.00 0.00 C ATOM 391 CG PRO A 30 -2.271 -1.108 -12.322 1.00 0.00 C ATOM 392 CD PRO A 30 -1.228 -2.207 -12.335 1.00 0.00 C ATOM 0 HA PRO A 30 0.320 0.240 -10.658 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.429 0.516 -10.924 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.373 0.843 -12.284 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.182 -1.452 -11.833 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.542 -0.826 -13.339 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.602 -3.114 -11.860 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.945 -2.474 -13.353 1.00 0.00 H new ATOM 400 N ASP A 31 -1.396 -2.058 -9.165 1.00 0.00 N ATOM 401 CA ASP A 31 -1.856 -2.540 -7.857 1.00 0.00 C ATOM 402 C ASP A 31 -0.728 -3.208 -7.065 1.00 0.00 C ATOM 403 O ASP A 31 0.222 -3.742 -7.646 1.00 0.00 O ATOM 404 CB ASP A 31 -3.048 -3.507 -8.020 1.00 0.00 C ATOM 405 CG ASP A 31 -2.791 -4.646 -9.001 1.00 0.00 C ATOM 406 OD1 ASP A 31 -3.080 -4.471 -10.204 1.00 0.00 O ATOM 407 OD2 ASP A 31 -2.302 -5.708 -8.562 1.00 0.00 O ATOM 0 H ASP A 31 -1.472 -2.750 -9.911 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.185 -1.670 -7.289 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.297 -3.929 -7.046 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -3.918 -2.942 -8.354 1.00 0.00 H new ATOM 412 N GLY A 32 -0.852 -3.157 -5.734 1.00 0.00 N ATOM 413 CA GLY A 32 0.139 -3.757 -4.853 1.00 0.00 C ATOM 414 C GLY A 32 -0.436 -4.141 -3.504 1.00 0.00 C ATOM 415 O GLY A 32 -1.647 -4.043 -3.286 1.00 0.00 O ATOM 0 H GLY A 32 -1.629 -2.706 -5.251 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.556 -4.643 -5.332 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.961 -3.057 -4.707 1.00 0.00 H new ATOM 419 N THR A 33 0.441 -4.591 -2.606 1.00 0.00 N ATOM 420 CA THR A 33 0.046 -4.993 -1.256 1.00 0.00 C ATOM 421 C THR A 33 0.844 -4.200 -0.225 1.00 0.00 C ATOM 422 O THR A 33 2.025 -3.910 -0.439 1.00 0.00 O ATOM 423 CB THR A 33 0.261 -6.510 -1.022 1.00 0.00 C ATOM 424 OG1 THR A 33 0.082 -7.233 -2.247 1.00 0.00 O ATOM 425 CG2 THR A 33 -0.712 -7.053 0.023 1.00 0.00 C ATOM 0 H THR A 33 1.439 -4.687 -2.792 1.00 0.00 H new ATOM 0 HA THR A 33 -1.018 -4.783 -1.146 1.00 0.00 H new ATOM 0 HB THR A 33 1.280 -6.645 -0.658 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.822 -7.031 -2.857 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.536 -8.119 0.165 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.560 -6.531 0.968 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.736 -6.896 -0.317 1.00 0.00 H new ATOM 433 N CYS A 34 0.191 -3.859 0.892 1.00 0.00 N ATOM 434 CA CYS A 34 0.835 -3.093 1.962 1.00 0.00 C ATOM 435 C CYS A 34 1.543 -4.010 2.964 1.00 0.00 C ATOM 436 O CYS A 34 0.899 -4.749 3.720 1.00 0.00 O ATOM 437 CB CYS A 34 -0.191 -2.205 2.675 1.00 0.00 C ATOM 438 SG CYS A 34 -0.625 -0.688 1.761 1.00 0.00 S ATOM 0 H CYS A 34 -0.782 -4.102 1.077 1.00 0.00 H new ATOM 0 HA CYS A 34 1.594 -2.457 1.506 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.098 -2.784 2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.202 -1.927 3.653 1.00 0.00 H new ATOM 443 N TYR A 35 2.880 -3.955 2.940 1.00 0.00 N ATOM 444 CA TYR A 35 3.722 -4.754 3.832 1.00 0.00 C ATOM 445 C TYR A 35 4.686 -3.857 4.611 1.00 0.00 C ATOM 446 O TYR A 35 4.971 -2.730 4.192 1.00 0.00 O ATOM 447 CB TYR A 35 4.512 -5.802 3.035 1.00 0.00 C ATOM 448 CG TYR A 35 3.728 -7.059 2.701 1.00 0.00 C ATOM 449 CD1 TYR A 35 3.453 -8.013 3.678 1.00 0.00 C ATOM 450 CD2 TYR A 35 3.272 -7.297 1.409 1.00 0.00 C ATOM 451 CE1 TYR A 35 2.748 -9.162 3.376 1.00 0.00 C ATOM 452 CE2 TYR A 35 2.565 -8.445 1.102 1.00 0.00 C ATOM 453 CZ TYR A 35 2.306 -9.372 2.088 1.00 0.00 C ATOM 454 OH TYR A 35 1.602 -10.515 1.785 1.00 0.00 O ATOM 0 H TYR A 35 3.405 -3.356 2.303 1.00 0.00 H new ATOM 0 HA TYR A 35 3.071 -5.268 4.540 1.00 0.00 H new ATOM 0 HB2 TYR A 35 4.860 -5.348 2.107 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.398 -6.082 3.605 1.00 0.00 H new ATOM 0 HD1 TYR A 35 3.797 -7.852 4.689 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.473 -6.574 0.633 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.544 -9.892 4.146 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.217 -8.614 0.094 1.00 0.00 H new ATOM 0 HH TYR A 35 1.363 -10.510 0.835 1.00 0.00 H new ATOM 464 N TYR A 36 5.186 -4.370 5.744 1.00 0.00 N ATOM 465 CA TYR A 36 6.118 -3.626 6.595 1.00 0.00 C ATOM 466 C TYR A 36 7.569 -3.949 6.229 1.00 0.00 C ATOM 467 O TYR A 36 7.918 -5.113 6.012 1.00 0.00 O ATOM 468 CB TYR A 36 5.859 -3.957 8.071 1.00 0.00 C ATOM 469 CG TYR A 36 6.355 -2.902 9.039 1.00 0.00 C ATOM 470 CD1 TYR A 36 5.541 -1.843 9.420 1.00 0.00 C ATOM 471 CD2 TYR A 36 7.638 -2.968 9.570 1.00 0.00 C ATOM 472 CE1 TYR A 36 5.990 -0.880 10.303 1.00 0.00 C ATOM 473 CE2 TYR A 36 8.094 -2.008 10.454 1.00 0.00 C ATOM 474 CZ TYR A 36 7.267 -0.967 10.816 1.00 0.00 C ATOM 475 OH TYR A 36 7.717 -0.009 11.696 1.00 0.00 O ATOM 0 H TYR A 36 4.958 -5.302 6.091 1.00 0.00 H new ATOM 0 HA TYR A 36 5.955 -2.560 6.433 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.788 -4.095 8.219 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.338 -4.907 8.309 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.541 -1.771 9.019 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.289 -3.782 9.287 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.344 -0.063 10.590 1.00 0.00 H new ATOM 0 HE2 TYR A 36 9.093 -2.074 10.859 1.00 0.00 H new ATOM 0 HH TYR A 36 7.579 0.881 11.309 1.00 0.00 H new ATOM 485 N LEU A 37 8.400 -2.903 6.166 1.00 0.00 N ATOM 486 CA LEU A 37 9.818 -3.049 5.834 1.00 0.00 C ATOM 487 C LEU A 37 10.678 -3.033 7.098 1.00 0.00 C ATOM 488 O LEU A 37 10.647 -2.017 7.828 1.00 0.00 O ATOM 489 CB LEU A 37 10.264 -1.935 4.873 1.00 0.00 C ATOM 490 CG LEU A 37 9.759 -2.060 3.431 1.00 0.00 C ATOM 491 CD1 LEU A 37 9.677 -0.688 2.781 1.00 0.00 C ATOM 492 CD2 LEU A 37 10.665 -2.975 2.614 1.00 0.00 C ATOM 493 OXT LEU A 37 11.375 -4.039 7.347 1.00 0.00 O ATOM 0 H LEU A 37 8.111 -1.941 6.342 1.00 0.00 H new ATOM 0 HA LEU A 37 9.952 -4.011 5.340 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.929 -0.979 5.274 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.354 -1.910 4.856 1.00 0.00 H new ATOM 0 HG LEU A 37 8.762 -2.500 3.457 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.317 -0.791 1.757 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.989 -0.058 3.346 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.666 -0.229 2.773 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.285 -3.047 1.595 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.675 -2.566 2.597 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.683 -3.967 3.066 1.00 0.00 H new