USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 236 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 USER MOD Set 1.2: A 34 GLN : amide:sc= 1.1 K(o=1.1,f=-0.62) USER MOD Set 2.1: A 24 THR OG1 : rot -4:sc= 1.56 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.961! K(o=0.6!,f=-0.43) USER MOD Set 3.1: A 2 GLN :FLIP amide:sc= -0.164 F(o=-0.97,f=-0.45) USER MOD Set 3.2: A 3 SER OG : rot 180:sc= 0.131 USER MOD Set 3.3: A 13 TYR OH : rot 0:sc= -0.421 USER MOD Single : A 1 THR N :NH3+ 150:sc= 0.353 (180deg=0.0483) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.208 USER MOD Single : A 4 HIS : no HD1:sc= -1.42 K(o=-1.4,f=-2!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN :FLIP amide:sc= -0.296 F(o=-1.5,f=-0.3) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0621 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0244 USER MOD Single : A 23 THR OG1 : rot -40:sc= 0.405 USER MOD Single : A 29 ASN : amide:sc= -0.0446 X(o=-0.045,f=-0.17) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 163:sc= -1.17 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 2.571 -4.982 -9.562 1.00 0.00 N ATOM 2 CA THR A 1 1.502 -4.198 -9.018 1.00 0.00 C ATOM 3 C THR A 1 1.068 -4.846 -7.707 1.00 0.00 C ATOM 4 O THR A 1 0.963 -6.079 -7.630 1.00 0.00 O ATOM 5 CB THR A 1 0.360 -4.171 -10.027 1.00 0.00 C ATOM 6 OG1 THR A 1 0.924 -4.034 -11.361 1.00 0.00 O ATOM 7 CG2 THR A 1 -0.540 -2.984 -9.760 1.00 0.00 C ATOM 0 H1 THR A 1 2.555 -4.918 -10.600 1.00 0.00 H new ATOM 0 H2 THR A 1 3.480 -4.623 -9.207 1.00 0.00 H new ATOM 0 H3 THR A 1 2.455 -5.975 -9.274 1.00 0.00 H new ATOM 0 HA THR A 1 1.812 -3.171 -8.822 1.00 0.00 H new ATOM 0 HB THR A 1 -0.219 -5.091 -9.943 1.00 0.00 H new ATOM 0 HG1 THR A 1 0.201 -4.017 -12.022 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.353 -2.973 -10.486 1.00 0.00 H new ATOM 0 HG22 THR A 1 -0.953 -3.059 -8.754 1.00 0.00 H new ATOM 0 HG23 THR A 1 0.037 -2.063 -9.847 1.00 0.00 H new ATOM 17 N GLN A 2 0.811 -4.041 -6.696 1.00 0.00 N ATOM 18 CA GLN A 2 0.597 -4.550 -5.361 1.00 0.00 C ATOM 19 C GLN A 2 -0.810 -5.117 -5.192 1.00 0.00 C ATOM 20 O GLN A 2 -1.808 -4.439 -5.448 1.00 0.00 O ATOM 21 CB GLN A 2 0.881 -3.448 -4.346 1.00 0.00 C ATOM 22 CG GLN A 2 1.013 -3.917 -2.906 1.00 0.00 C ATOM 23 CD GLN A 2 2.084 -4.989 -2.724 1.00 0.00 C ATOM 24 OE1 GLN A 2 1.677 -6.230 -2.697 1.00 0.00 O flip ATOM 25 NE2 GLN A 2 3.262 -4.691 -2.536 1.00 0.00 N flip ATOM 0 H GLN A 2 0.746 -3.026 -6.777 1.00 0.00 H new ATOM 0 HA GLN A 2 1.287 -5.376 -5.188 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.802 -2.940 -4.632 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.080 -2.710 -4.400 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.250 -3.063 -2.272 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.054 -4.309 -2.568 1.00 0.00 H new ATOM 0 HE21 GLN A 2 3.551 -3.713 -2.563 1.00 0.00 H new ATOM 0 HE22 GLN A 2 3.950 -5.422 -2.353 1.00 0.00 H new ATOM 34 N SER A 3 -0.864 -6.360 -4.788 1.00 0.00 N ATOM 35 CA SER A 3 -2.088 -7.076 -4.563 1.00 0.00 C ATOM 36 C SER A 3 -2.804 -6.630 -3.265 1.00 0.00 C ATOM 37 O SER A 3 -2.255 -5.849 -2.455 1.00 0.00 O ATOM 38 CB SER A 3 -1.739 -8.556 -4.541 1.00 0.00 C ATOM 39 OG SER A 3 -0.494 -8.749 -3.862 1.00 0.00 O ATOM 0 H SER A 3 -0.030 -6.917 -4.601 1.00 0.00 H new ATOM 0 HA SER A 3 -2.798 -6.862 -5.362 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.528 -9.118 -4.041 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.672 -8.939 -5.559 1.00 0.00 H new ATOM 0 HG SER A 3 -0.273 -9.704 -3.849 1.00 0.00 H new ATOM 45 N HIS A 4 -4.022 -7.128 -3.077 1.00 0.00 N ATOM 46 CA HIS A 4 -4.860 -6.784 -1.939 1.00 0.00 C ATOM 47 C HIS A 4 -4.180 -7.227 -0.646 1.00 0.00 C ATOM 48 O HIS A 4 -3.675 -8.339 -0.560 1.00 0.00 O ATOM 49 CB HIS A 4 -6.233 -7.462 -2.094 1.00 0.00 C ATOM 50 CG HIS A 4 -7.329 -6.929 -1.219 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.518 -7.574 -1.038 1.00 0.00 N ATOM 52 CD2 HIS A 4 -7.444 -5.763 -0.565 1.00 0.00 C ATOM 53 CE1 HIS A 4 -9.319 -6.825 -0.319 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.686 -5.714 -0.019 1.00 0.00 N ATOM 0 H HIS A 4 -4.458 -7.789 -3.720 1.00 0.00 H new ATOM 0 HA HIS A 4 -5.005 -5.704 -1.899 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.547 -7.370 -3.134 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -6.116 -8.526 -1.890 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.684 -5.000 -0.487 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.327 -7.078 -0.024 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -9.064 -4.943 0.532 1.00 0.00 H new ATOM 63 N TYR A 5 -4.154 -6.322 0.331 1.00 0.00 N ATOM 64 CA TYR A 5 -3.510 -6.505 1.644 1.00 0.00 C ATOM 65 C TYR A 5 -1.997 -6.414 1.564 1.00 0.00 C ATOM 66 O TYR A 5 -1.299 -6.655 2.553 1.00 0.00 O ATOM 67 CB TYR A 5 -3.959 -7.783 2.386 1.00 0.00 C ATOM 68 CG TYR A 5 -5.396 -7.757 2.847 1.00 0.00 C ATOM 69 CD1 TYR A 5 -5.741 -7.179 4.063 1.00 0.00 C ATOM 70 CD2 TYR A 5 -6.404 -8.313 2.081 1.00 0.00 C ATOM 71 CE1 TYR A 5 -7.049 -7.159 4.498 1.00 0.00 C ATOM 72 CE2 TYR A 5 -7.716 -8.292 2.507 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.032 -7.715 3.716 1.00 0.00 C ATOM 74 OH TYR A 5 -9.339 -7.698 4.146 1.00 0.00 O ATOM 0 H TYR A 5 -4.594 -5.407 0.233 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.860 -5.667 2.247 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.815 -8.641 1.729 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.314 -7.933 3.252 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.971 -6.738 4.678 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.160 -8.771 1.134 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.299 -6.709 5.447 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.492 -8.727 1.894 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.909 -8.130 3.477 1.00 0.00 H new ATOM 84 N GLY A 6 -1.498 -6.014 0.421 1.00 0.00 N ATOM 85 CA GLY A 6 -0.085 -5.808 0.263 1.00 0.00 C ATOM 86 C GLY A 6 0.270 -4.382 0.581 1.00 0.00 C ATOM 87 O GLY A 6 -0.630 -3.538 0.730 1.00 0.00 O ATOM 0 H GLY A 6 -2.053 -5.825 -0.414 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.464 -6.482 0.920 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.213 -6.046 -0.758 1.00 0.00 H new ATOM 91 N GLN A 7 1.541 -4.093 0.686 1.00 0.00 N ATOM 92 CA GLN A 7 1.978 -2.756 1.005 1.00 0.00 C ATOM 93 C GLN A 7 2.162 -1.934 -0.257 1.00 0.00 C ATOM 94 O GLN A 7 3.120 -2.140 -0.985 1.00 0.00 O ATOM 95 CB GLN A 7 3.295 -2.768 1.801 1.00 0.00 C ATOM 96 CG GLN A 7 3.767 -1.361 2.178 1.00 0.00 C ATOM 97 CD GLN A 7 5.097 -1.309 2.883 1.00 0.00 C ATOM 98 OE1 GLN A 7 5.796 -0.217 2.704 1.00 0.00 O flip ATOM 99 NE2 GLN A 7 5.476 -2.219 3.590 1.00 0.00 N flip ATOM 0 H GLN A 7 2.295 -4.767 0.555 1.00 0.00 H new ATOM 0 HA GLN A 7 1.202 -2.303 1.622 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.162 -3.358 2.708 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.068 -3.261 1.211 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.828 -0.758 1.272 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.014 -0.900 2.817 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.899 -3.053 3.701 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.372 -2.150 4.073 1.00 0.00 H new ATOM 108 N CYS A 8 1.238 -1.017 -0.520 1.00 0.00 N ATOM 109 CA CYS A 8 1.376 -0.108 -1.664 1.00 0.00 C ATOM 110 C CYS A 8 2.528 0.824 -1.440 1.00 0.00 C ATOM 111 O CYS A 8 3.179 1.274 -2.373 1.00 0.00 O ATOM 112 CB CYS A 8 0.112 0.690 -1.903 1.00 0.00 C ATOM 113 SG CYS A 8 -0.664 1.353 -0.406 1.00 0.00 S ATOM 0 H CYS A 8 0.392 -0.880 0.033 1.00 0.00 H new ATOM 0 HA CYS A 8 1.560 -0.716 -2.550 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.344 1.518 -2.572 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.609 0.056 -2.418 1.00 0.00 H new ATOM 118 N GLY A 9 2.762 1.140 -0.196 1.00 0.00 N ATOM 119 CA GLY A 9 3.906 1.880 0.109 1.00 0.00 C ATOM 120 C GLY A 9 3.672 3.239 0.642 1.00 0.00 C ATOM 121 O GLY A 9 2.867 4.014 0.117 1.00 0.00 O ATOM 0 H GLY A 9 2.172 0.891 0.598 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.493 1.321 0.837 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.512 1.964 -0.793 1.00 0.00 H new ATOM 125 N GLY A 10 4.350 3.501 1.705 1.00 0.00 N ATOM 126 CA GLY A 10 4.384 4.772 2.309 1.00 0.00 C ATOM 127 C GLY A 10 5.706 5.414 1.926 1.00 0.00 C ATOM 128 O GLY A 10 6.303 5.043 0.891 1.00 0.00 O ATOM 0 H GLY A 10 4.915 2.804 2.190 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.547 5.382 1.970 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.297 4.686 3.392 1.00 0.00 H new ATOM 132 N ILE A 11 6.168 6.345 2.720 1.00 0.00 N ATOM 133 CA ILE A 11 7.464 6.983 2.514 1.00 0.00 C ATOM 134 C ILE A 11 8.561 5.906 2.474 1.00 0.00 C ATOM 135 O ILE A 11 8.625 5.040 3.350 1.00 0.00 O ATOM 136 CB ILE A 11 7.774 7.981 3.665 1.00 0.00 C ATOM 137 CG1 ILE A 11 6.657 9.021 3.776 1.00 0.00 C ATOM 138 CG2 ILE A 11 9.130 8.663 3.448 1.00 0.00 C ATOM 139 CD1 ILE A 11 6.773 9.927 4.980 1.00 0.00 C ATOM 0 H ILE A 11 5.661 6.691 3.535 1.00 0.00 H new ATOM 0 HA ILE A 11 7.437 7.529 1.571 1.00 0.00 H new ATOM 0 HB ILE A 11 7.826 7.423 4.600 1.00 0.00 H new ATOM 0 HG12 ILE A 11 6.654 9.633 2.874 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.698 8.505 3.814 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.324 9.356 4.266 1.00 0.00 H new ATOM 0 HG22 ILE A 11 9.916 7.908 3.418 1.00 0.00 H new ATOM 0 HG23 ILE A 11 9.116 9.210 2.505 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.944 10.634 4.984 1.00 0.00 H new ATOM 0 HD12 ILE A 11 6.744 9.328 5.890 1.00 0.00 H new ATOM 0 HD13 ILE A 11 7.715 10.473 4.935 1.00 0.00 H new ATOM 151 N GLY A 12 9.363 5.924 1.436 1.00 0.00 N ATOM 152 CA GLY A 12 10.430 4.966 1.322 1.00 0.00 C ATOM 153 C GLY A 12 10.135 3.913 0.292 1.00 0.00 C ATOM 154 O GLY A 12 11.044 3.298 -0.258 1.00 0.00 O ATOM 0 H GLY A 12 9.296 6.588 0.664 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.353 5.482 1.059 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.595 4.491 2.289 1.00 0.00 H new ATOM 158 N TYR A 13 8.880 3.710 0.013 1.00 0.00 N ATOM 159 CA TYR A 13 8.498 2.699 -0.934 1.00 0.00 C ATOM 160 C TYR A 13 8.478 3.337 -2.316 1.00 0.00 C ATOM 161 O TYR A 13 7.921 4.433 -2.498 1.00 0.00 O ATOM 162 CB TYR A 13 7.128 2.151 -0.564 1.00 0.00 C ATOM 163 CG TYR A 13 6.741 0.803 -1.176 1.00 0.00 C ATOM 164 CD1 TYR A 13 6.714 -0.341 -0.387 1.00 0.00 C ATOM 165 CD2 TYR A 13 6.371 0.681 -2.502 1.00 0.00 C ATOM 166 CE1 TYR A 13 6.331 -1.561 -0.898 1.00 0.00 C ATOM 167 CE2 TYR A 13 5.992 -0.542 -3.026 1.00 0.00 C ATOM 168 CZ TYR A 13 5.969 -1.659 -2.219 1.00 0.00 C ATOM 169 OH TYR A 13 5.583 -2.882 -2.737 1.00 0.00 O ATOM 0 H TYR A 13 8.105 4.229 0.425 1.00 0.00 H new ATOM 0 HA TYR A 13 9.204 1.868 -0.928 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.080 2.059 0.521 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.377 2.886 -0.855 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.000 -0.271 0.652 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.378 1.553 -3.139 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.315 -2.435 -0.264 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.714 -0.621 -4.067 1.00 0.00 H new ATOM 0 HH TYR A 13 5.625 -3.563 -2.034 1.00 0.00 H new ATOM 179 N SER A 14 9.106 2.697 -3.257 1.00 0.00 N ATOM 180 CA SER A 14 9.199 3.204 -4.600 1.00 0.00 C ATOM 181 C SER A 14 8.986 2.085 -5.634 1.00 0.00 C ATOM 182 O SER A 14 9.279 2.239 -6.830 1.00 0.00 O ATOM 183 CB SER A 14 10.548 3.907 -4.768 1.00 0.00 C ATOM 184 OG SER A 14 11.605 3.111 -4.235 1.00 0.00 O ATOM 0 H SER A 14 9.573 1.801 -3.116 1.00 0.00 H new ATOM 0 HA SER A 14 8.405 3.930 -4.777 1.00 0.00 H new ATOM 0 HB2 SER A 14 10.732 4.103 -5.824 1.00 0.00 H new ATOM 0 HB3 SER A 14 10.525 4.873 -4.264 1.00 0.00 H new ATOM 0 HG SER A 14 12.458 3.578 -4.354 1.00 0.00 H new ATOM 190 N GLY A 15 8.465 0.969 -5.164 1.00 0.00 N ATOM 191 CA GLY A 15 8.167 -0.144 -6.030 1.00 0.00 C ATOM 192 C GLY A 15 6.730 -0.093 -6.525 1.00 0.00 C ATOM 193 O GLY A 15 6.289 0.955 -7.036 1.00 0.00 O ATOM 0 H GLY A 15 8.240 0.813 -4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.847 -0.137 -6.882 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.336 -1.079 -5.495 1.00 0.00 H new ATOM 197 N PRO A 16 5.972 -1.205 -6.414 1.00 0.00 N ATOM 198 CA PRO A 16 4.549 -1.252 -6.780 1.00 0.00 C ATOM 199 C PRO A 16 3.687 -0.386 -5.864 1.00 0.00 C ATOM 200 O PRO A 16 3.132 -0.856 -4.882 1.00 0.00 O ATOM 201 CB PRO A 16 4.166 -2.731 -6.617 1.00 0.00 C ATOM 202 CG PRO A 16 5.459 -3.459 -6.584 1.00 0.00 C ATOM 203 CD PRO A 16 6.445 -2.521 -5.959 1.00 0.00 C ATOM 0 HA PRO A 16 4.386 -0.869 -7.787 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.598 -2.893 -5.701 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.542 -3.071 -7.444 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.374 -4.379 -6.005 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.773 -3.743 -7.589 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.444 -2.598 -4.872 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.463 -2.723 -6.292 1.00 0.00 H new ATOM 211 N THR A 17 3.620 0.881 -6.185 1.00 0.00 N ATOM 212 CA THR A 17 2.857 1.849 -5.438 1.00 0.00 C ATOM 213 C THR A 17 1.411 1.917 -5.947 1.00 0.00 C ATOM 214 O THR A 17 0.577 2.716 -5.477 1.00 0.00 O ATOM 215 CB THR A 17 3.553 3.208 -5.560 1.00 0.00 C ATOM 216 OG1 THR A 17 4.025 3.370 -6.926 1.00 0.00 O ATOM 217 CG2 THR A 17 4.735 3.292 -4.609 1.00 0.00 C ATOM 0 H THR A 17 4.105 1.277 -6.990 1.00 0.00 H new ATOM 0 HA THR A 17 2.810 1.556 -4.389 1.00 0.00 H new ATOM 0 HB THR A 17 2.844 3.996 -5.304 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.471 4.238 -7.017 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.216 4.265 -4.711 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.387 3.165 -3.584 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.451 2.506 -4.849 1.00 0.00 H new ATOM 225 N VAL A 18 1.130 1.074 -6.905 1.00 0.00 N ATOM 226 CA VAL A 18 -0.164 0.968 -7.493 1.00 0.00 C ATOM 227 C VAL A 18 -0.800 -0.309 -6.977 1.00 0.00 C ATOM 228 O VAL A 18 -0.175 -1.382 -7.033 1.00 0.00 O ATOM 229 CB VAL A 18 -0.074 0.908 -9.047 1.00 0.00 C ATOM 230 CG1 VAL A 18 -1.463 0.858 -9.676 1.00 0.00 C ATOM 231 CG2 VAL A 18 0.716 2.090 -9.594 1.00 0.00 C ATOM 0 H VAL A 18 1.815 0.431 -7.302 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.757 1.843 -7.227 1.00 0.00 H new ATOM 0 HB VAL A 18 0.453 -0.008 -9.312 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.370 0.817 -10.761 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.991 -0.028 -9.323 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.023 1.750 -9.394 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.764 2.024 -10.681 1.00 0.00 H new ATOM 0 HG22 VAL A 18 0.224 3.020 -9.308 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.726 2.073 -9.185 1.00 0.00 H new ATOM 241 N CYS A 19 -1.982 -0.193 -6.449 1.00 0.00 N ATOM 242 CA CYS A 19 -2.714 -1.332 -5.966 1.00 0.00 C ATOM 243 C CYS A 19 -3.520 -1.932 -7.096 1.00 0.00 C ATOM 244 O CYS A 19 -3.862 -1.231 -8.064 1.00 0.00 O ATOM 245 CB CYS A 19 -3.641 -0.925 -4.821 1.00 0.00 C ATOM 246 SG CYS A 19 -2.778 -0.232 -3.378 1.00 0.00 S ATOM 0 H CYS A 19 -2.470 0.696 -6.340 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.008 -2.073 -5.592 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.356 -0.190 -5.191 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.214 -1.796 -4.504 1.00 0.00 H new ATOM 251 N ALA A 20 -3.785 -3.217 -6.998 1.00 0.00 N ATOM 252 CA ALA A 20 -4.574 -3.932 -7.979 1.00 0.00 C ATOM 253 C ALA A 20 -5.975 -3.325 -8.114 1.00 0.00 C ATOM 254 O ALA A 20 -6.490 -2.691 -7.165 1.00 0.00 O ATOM 255 CB ALA A 20 -4.660 -5.401 -7.607 1.00 0.00 C ATOM 0 H ALA A 20 -3.456 -3.800 -6.229 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.080 -3.842 -8.947 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.255 -5.930 -8.351 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.657 -5.827 -7.574 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.129 -5.502 -6.628 1.00 0.00 H new ATOM 261 N SER A 21 -6.568 -3.520 -9.278 1.00 0.00 N ATOM 262 CA SER A 21 -7.867 -2.984 -9.640 1.00 0.00 C ATOM 263 C SER A 21 -8.925 -3.258 -8.560 1.00 0.00 C ATOM 264 O SER A 21 -9.223 -4.420 -8.248 1.00 0.00 O ATOM 265 CB SER A 21 -8.299 -3.641 -10.942 1.00 0.00 C ATOM 266 OG SER A 21 -7.254 -3.587 -11.906 1.00 0.00 O ATOM 0 H SER A 21 -6.144 -4.074 -10.022 1.00 0.00 H new ATOM 0 HA SER A 21 -7.782 -1.903 -9.746 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.576 -4.679 -10.757 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.185 -3.140 -11.331 1.00 0.00 H new ATOM 0 HG SER A 21 -7.551 -4.016 -12.735 1.00 0.00 H new ATOM 272 N GLY A 22 -9.441 -2.204 -7.969 1.00 0.00 N ATOM 273 CA GLY A 22 -10.501 -2.353 -7.014 1.00 0.00 C ATOM 274 C GLY A 22 -10.046 -2.221 -5.584 1.00 0.00 C ATOM 275 O GLY A 22 -10.860 -2.299 -4.667 1.00 0.00 O ATOM 0 H GLY A 22 -9.142 -1.243 -8.135 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.267 -1.604 -7.214 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.967 -3.329 -7.150 1.00 0.00 H new ATOM 279 N THR A 23 -8.769 -2.028 -5.368 1.00 0.00 N ATOM 280 CA THR A 23 -8.271 -1.870 -4.015 1.00 0.00 C ATOM 281 C THR A 23 -7.648 -0.490 -3.841 1.00 0.00 C ATOM 282 O THR A 23 -7.069 0.060 -4.795 1.00 0.00 O ATOM 283 CB THR A 23 -7.267 -2.990 -3.626 1.00 0.00 C ATOM 284 OG1 THR A 23 -6.136 -2.995 -4.505 1.00 0.00 O ATOM 285 CG2 THR A 23 -7.939 -4.352 -3.685 1.00 0.00 C ATOM 0 H THR A 23 -8.059 -1.976 -6.098 1.00 0.00 H new ATOM 0 HA THR A 23 -9.120 -1.960 -3.337 1.00 0.00 H new ATOM 0 HB THR A 23 -6.930 -2.789 -2.609 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.435 -2.828 -5.423 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.221 -5.124 -3.410 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.779 -4.374 -2.991 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.300 -4.536 -4.697 1.00 0.00 H new ATOM 293 N THR A 24 -7.783 0.080 -2.662 1.00 0.00 N ATOM 294 CA THR A 24 -7.279 1.408 -2.415 1.00 0.00 C ATOM 295 C THR A 24 -6.029 1.393 -1.561 1.00 0.00 C ATOM 296 O THR A 24 -5.932 0.625 -0.605 1.00 0.00 O ATOM 297 CB THR A 24 -8.345 2.313 -1.750 1.00 0.00 C ATOM 298 OG1 THR A 24 -8.910 1.685 -0.567 1.00 0.00 O ATOM 299 CG2 THR A 24 -9.447 2.658 -2.730 1.00 0.00 C ATOM 0 H THR A 24 -8.238 -0.358 -1.861 1.00 0.00 H new ATOM 0 HA THR A 24 -7.027 1.820 -3.392 1.00 0.00 H new ATOM 0 HB THR A 24 -7.846 3.232 -1.444 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.538 0.784 -0.465 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.184 3.294 -2.240 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.022 3.186 -3.584 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.929 1.742 -3.073 1.00 0.00 H new ATOM 307 N CYS A 25 -5.082 2.216 -1.911 1.00 0.00 N ATOM 308 CA CYS A 25 -3.893 2.370 -1.125 1.00 0.00 C ATOM 309 C CYS A 25 -4.208 3.263 0.035 1.00 0.00 C ATOM 310 O CYS A 25 -4.564 4.431 -0.138 1.00 0.00 O ATOM 311 CB CYS A 25 -2.738 2.960 -1.938 1.00 0.00 C ATOM 312 SG CYS A 25 -1.210 3.224 -0.967 1.00 0.00 S ATOM 0 H CYS A 25 -5.113 2.798 -2.748 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.572 1.386 -0.782 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.517 2.295 -2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.055 3.912 -2.364 1.00 0.00 H new ATOM 317 N GLN A 26 -4.158 2.717 1.193 1.00 0.00 N ATOM 318 CA GLN A 26 -4.426 3.456 2.370 1.00 0.00 C ATOM 319 C GLN A 26 -3.166 3.552 3.181 1.00 0.00 C ATOM 320 O GLN A 26 -2.620 2.530 3.628 1.00 0.00 O ATOM 321 CB GLN A 26 -5.544 2.783 3.155 1.00 0.00 C ATOM 322 CG GLN A 26 -6.858 2.717 2.384 1.00 0.00 C ATOM 323 CD GLN A 26 -7.942 1.976 3.123 1.00 0.00 C ATOM 324 OE1 GLN A 26 -7.970 1.959 4.356 1.00 0.00 O ATOM 325 NE2 GLN A 26 -8.846 1.378 2.391 1.00 0.00 N ATOM 0 H GLN A 26 -3.928 1.736 1.352 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.756 4.464 2.119 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.235 1.773 3.423 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.703 3.325 4.087 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.199 3.730 2.172 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.685 2.232 1.424 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.786 1.417 1.374 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.611 0.873 2.838 1.00 0.00 H new ATOM 334 N VAL A 27 -2.671 4.756 3.321 1.00 0.00 N ATOM 335 CA VAL A 27 -1.484 5.003 4.091 1.00 0.00 C ATOM 336 C VAL A 27 -1.859 4.969 5.570 1.00 0.00 C ATOM 337 O VAL A 27 -2.451 5.914 6.103 1.00 0.00 O ATOM 338 CB VAL A 27 -0.810 6.360 3.703 1.00 0.00 C ATOM 339 CG1 VAL A 27 0.478 6.578 4.455 1.00 0.00 C ATOM 340 CG2 VAL A 27 -0.577 6.450 2.195 1.00 0.00 C ATOM 0 H VAL A 27 -3.082 5.591 2.903 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.747 4.229 3.878 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.499 7.154 3.990 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.916 7.531 4.158 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.276 6.589 5.526 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.174 5.772 4.225 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.107 7.404 1.956 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.074 5.635 1.878 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.532 6.375 1.674 1.00 0.00 H new ATOM 350 N LEU A 28 -1.581 3.852 6.199 1.00 0.00 N ATOM 351 CA LEU A 28 -1.954 3.623 7.585 1.00 0.00 C ATOM 352 C LEU A 28 -0.964 4.329 8.461 1.00 0.00 C ATOM 353 O LEU A 28 -1.315 5.146 9.314 1.00 0.00 O ATOM 354 CB LEU A 28 -1.929 2.117 7.895 1.00 0.00 C ATOM 355 CG LEU A 28 -2.769 1.213 6.983 1.00 0.00 C ATOM 356 CD1 LEU A 28 -2.642 -0.233 7.407 1.00 0.00 C ATOM 357 CD2 LEU A 28 -4.219 1.633 6.995 1.00 0.00 C ATOM 0 H LEU A 28 -1.088 3.070 5.767 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.960 4.001 7.766 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.894 1.777 7.851 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.268 1.975 8.921 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.390 1.315 5.966 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.244 -0.859 6.749 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.598 -0.540 7.345 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.992 -0.343 8.433 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.793 0.977 6.341 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.609 1.565 8.011 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.303 2.661 6.642 1.00 0.00 H new ATOM 369 N ASN A 29 0.266 4.029 8.213 1.00 0.00 N ATOM 370 CA ASN A 29 1.376 4.610 8.896 1.00 0.00 C ATOM 371 C ASN A 29 2.124 5.343 7.817 1.00 0.00 C ATOM 372 O ASN A 29 1.942 5.006 6.664 1.00 0.00 O ATOM 373 CB ASN A 29 2.275 3.517 9.497 1.00 0.00 C ATOM 374 CG ASN A 29 1.576 2.560 10.442 1.00 0.00 C ATOM 375 OD1 ASN A 29 0.612 2.913 11.126 1.00 0.00 O ATOM 376 ND2 ASN A 29 2.063 1.347 10.503 1.00 0.00 N ATOM 0 H ASN A 29 0.538 3.348 7.504 1.00 0.00 H new ATOM 0 HA ASN A 29 1.065 5.254 9.719 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.716 2.942 8.683 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.096 3.996 10.031 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.644 0.660 11.130 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.861 1.088 9.923 1.00 0.00 H new ATOM 383 N PRO A 30 2.986 6.315 8.124 1.00 0.00 N ATOM 384 CA PRO A 30 3.638 7.121 7.081 1.00 0.00 C ATOM 385 C PRO A 30 4.468 6.286 6.102 1.00 0.00 C ATOM 386 O PRO A 30 4.612 6.653 4.938 1.00 0.00 O ATOM 387 CB PRO A 30 4.551 8.059 7.854 1.00 0.00 C ATOM 388 CG PRO A 30 3.995 8.077 9.241 1.00 0.00 C ATOM 389 CD PRO A 30 3.420 6.717 9.472 1.00 0.00 C ATOM 0 HA PRO A 30 2.894 7.628 6.466 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.581 7.704 7.846 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.554 9.057 7.416 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.773 8.301 9.971 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.230 8.847 9.345 1.00 0.00 H new ATOM 0 HD2 PRO A 30 4.160 6.029 9.881 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.587 6.744 10.174 1.00 0.00 H new ATOM 397 N TYR A 31 5.009 5.176 6.569 1.00 0.00 N ATOM 398 CA TYR A 31 5.835 4.335 5.729 1.00 0.00 C ATOM 399 C TYR A 31 5.079 3.054 5.341 1.00 0.00 C ATOM 400 O TYR A 31 5.369 2.429 4.307 1.00 0.00 O ATOM 401 CB TYR A 31 7.148 3.980 6.455 1.00 0.00 C ATOM 402 CG TYR A 31 7.924 5.186 6.988 1.00 0.00 C ATOM 403 CD1 TYR A 31 7.569 5.801 8.187 1.00 0.00 C ATOM 404 CD2 TYR A 31 9.010 5.694 6.303 1.00 0.00 C ATOM 405 CE1 TYR A 31 8.267 6.878 8.674 1.00 0.00 C ATOM 406 CE2 TYR A 31 9.713 6.777 6.787 1.00 0.00 C ATOM 407 CZ TYR A 31 9.335 7.365 7.973 1.00 0.00 C ATOM 408 OH TYR A 31 10.041 8.445 8.465 1.00 0.00 O ATOM 0 H TYR A 31 4.890 4.838 7.524 1.00 0.00 H new ATOM 0 HA TYR A 31 6.075 4.885 4.819 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.920 3.314 7.287 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.789 3.425 5.770 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.726 5.422 8.746 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.314 5.236 5.373 1.00 0.00 H new ATOM 0 HE1 TYR A 31 7.974 7.338 9.606 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.558 7.163 6.237 1.00 0.00 H new ATOM 0 HH TYR A 31 10.770 8.667 7.849 1.00 0.00 H new ATOM 418 N TYR A 32 4.099 2.672 6.147 1.00 0.00 N ATOM 419 CA TYR A 32 3.310 1.496 5.847 1.00 0.00 C ATOM 420 C TYR A 32 1.946 1.872 5.287 1.00 0.00 C ATOM 421 O TYR A 32 1.083 2.394 6.000 1.00 0.00 O ATOM 422 CB TYR A 32 3.147 0.590 7.078 1.00 0.00 C ATOM 423 CG TYR A 32 2.447 -0.730 6.779 1.00 0.00 C ATOM 424 CD1 TYR A 32 1.076 -0.906 7.008 1.00 0.00 C ATOM 425 CD2 TYR A 32 3.162 -1.800 6.260 1.00 0.00 C ATOM 426 CE1 TYR A 32 0.461 -2.112 6.723 1.00 0.00 C ATOM 427 CE2 TYR A 32 2.549 -3.002 5.976 1.00 0.00 C ATOM 428 CZ TYR A 32 1.201 -3.153 6.209 1.00 0.00 C ATOM 429 OH TYR A 32 0.591 -4.355 5.921 1.00 0.00 O ATOM 0 H TYR A 32 3.836 3.157 7.005 1.00 0.00 H new ATOM 0 HA TYR A 32 3.854 0.937 5.086 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.131 0.382 7.498 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.582 1.126 7.840 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.493 -0.091 7.411 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.220 -1.689 6.075 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.597 -2.237 6.903 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.124 -3.822 5.572 1.00 0.00 H new ATOM 0 HH TYR A 32 1.255 -4.982 5.565 1.00 0.00 H new ATOM 439 N SER A 33 1.735 1.547 4.063 1.00 0.00 N ATOM 440 CA SER A 33 0.485 1.787 3.414 1.00 0.00 C ATOM 441 C SER A 33 0.024 0.465 2.874 1.00 0.00 C ATOM 442 O SER A 33 0.852 -0.319 2.429 1.00 0.00 O ATOM 443 CB SER A 33 0.693 2.775 2.292 1.00 0.00 C ATOM 444 OG SER A 33 1.365 3.915 2.768 1.00 0.00 O ATOM 0 H SER A 33 2.433 1.099 3.469 1.00 0.00 H new ATOM 0 HA SER A 33 -0.257 2.202 4.096 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.270 2.311 1.492 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.269 3.062 1.867 1.00 0.00 H new ATOM 0 HG SER A 33 1.735 4.417 2.012 1.00 0.00 H new ATOM 450 N GLN A 34 -1.241 0.194 2.912 1.00 0.00 N ATOM 451 CA GLN A 34 -1.712 -1.100 2.507 1.00 0.00 C ATOM 452 C GLN A 34 -2.850 -0.957 1.512 1.00 0.00 C ATOM 453 O GLN A 34 -3.576 0.032 1.536 1.00 0.00 O ATOM 454 CB GLN A 34 -2.126 -1.890 3.753 1.00 0.00 C ATOM 455 CG GLN A 34 -2.403 -3.361 3.522 1.00 0.00 C ATOM 456 CD GLN A 34 -2.589 -4.108 4.819 1.00 0.00 C ATOM 457 OE1 GLN A 34 -3.056 -3.559 5.805 1.00 0.00 O ATOM 458 NE2 GLN A 34 -2.181 -5.342 4.849 1.00 0.00 N ATOM 0 H GLN A 34 -1.966 0.844 3.217 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.918 -1.651 2.002 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.338 -1.798 4.500 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.020 -1.430 4.175 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.297 -3.470 2.909 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.578 -3.803 2.964 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -1.796 -5.772 4.008 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.246 -5.880 5.713 1.00 0.00 H new ATOM 467 N CYS A 35 -2.962 -1.907 0.620 1.00 0.00 N ATOM 468 CA CYS A 35 -4.013 -1.908 -0.374 1.00 0.00 C ATOM 469 C CYS A 35 -5.240 -2.615 0.171 1.00 0.00 C ATOM 470 O CYS A 35 -5.234 -3.840 0.344 1.00 0.00 O ATOM 471 CB CYS A 35 -3.539 -2.604 -1.654 1.00 0.00 C ATOM 472 SG CYS A 35 -2.060 -1.863 -2.402 1.00 0.00 S ATOM 0 H CYS A 35 -2.328 -2.704 0.559 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.268 -0.875 -0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.333 -3.651 -1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.348 -2.588 -2.384 1.00 0.00 H new ATOM 477 N LEU A 36 -6.258 -1.860 0.475 1.00 0.00 N ATOM 478 CA LEU A 36 -7.489 -2.394 0.983 1.00 0.00 C ATOM 479 C LEU A 36 -8.582 -2.156 -0.026 1.00 0.00 C ATOM 480 O LEU A 36 -8.861 -0.979 -0.354 1.00 0.00 O ATOM 481 CB LEU A 36 -7.886 -1.820 2.366 1.00 0.00 C ATOM 482 CG LEU A 36 -6.957 -2.111 3.569 1.00 0.00 C ATOM 483 CD1 LEU A 36 -6.570 -3.579 3.662 1.00 0.00 C ATOM 484 CD2 LEU A 36 -5.745 -1.204 3.597 1.00 0.00 C ATOM 485 OXT LEU A 36 -9.179 -3.137 -0.493 1.00 0.00 O ATOM 0 H LEU A 36 -6.256 -0.845 0.376 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.342 -3.463 1.139 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -7.973 -0.738 2.266 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -8.878 -2.198 2.612 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.539 -1.883 4.462 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.918 -3.730 4.522 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.468 -4.186 3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.046 -3.875 2.753 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.127 -1.450 4.460 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.166 -1.343 2.684 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.069 -0.166 3.667 1.00 0.00 H new TER 497 LEU A 36