USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 227 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= 0.908 K(o=0.91,f=-0.87) USER MOD Set 2.1: A 24 THR OG1 : rot -53:sc= 1.48 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.304 K(o=1.8,f=-0.051) USER MOD Set 3.1: A 2 GLN : amide:sc= -1.62! C(o=-1.7!,f=-2.9!) USER MOD Set 3.2: A 13 TYR OH : rot 104:sc= -0.0585 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -0.175 X(o=-0.18,f=0.021) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN :FLIP amide:sc= -0.43 F(o=-1.3!,f=-0.43) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0813 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0023 USER MOD Single : A 23 THR OG1 : rot -54:sc= -0.591! USER MOD Single : A 29 ASN :FLIP amide:sc=-0.00871 F(o=-1.3!,f=-0.0087) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -8:sc= -1.39 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 0.710 -3.944 -6.713 1.00 0.00 N ATOM 18 CA GLN A 2 0.618 -4.533 -5.393 1.00 0.00 C ATOM 19 C GLN A 2 -0.727 -5.236 -5.223 1.00 0.00 C ATOM 20 O GLN A 2 -1.780 -4.694 -5.606 1.00 0.00 O ATOM 21 CB GLN A 2 0.796 -3.481 -4.301 1.00 0.00 C ATOM 22 CG GLN A 2 0.957 -4.113 -2.940 1.00 0.00 C ATOM 23 CD GLN A 2 2.249 -4.913 -2.827 1.00 0.00 C ATOM 24 OE1 GLN A 2 3.267 -4.560 -3.406 1.00 0.00 O ATOM 25 NE2 GLN A 2 2.181 -6.052 -2.202 1.00 0.00 N ATOM 0 HA GLN A 2 1.422 -5.262 -5.296 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.670 -2.869 -4.524 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.066 -2.814 -4.293 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.945 -3.335 -2.176 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.108 -4.767 -2.742 1.00 0.00 H new ATOM 0 HE21 GLN A 2 1.320 -6.322 -1.727 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.989 -6.675 -2.187 1.00 0.00 H new ATOM 34 N SER A 3 -0.683 -6.438 -4.685 1.00 0.00 N ATOM 35 CA SER A 3 -1.861 -7.237 -4.436 1.00 0.00 C ATOM 36 C SER A 3 -2.677 -6.706 -3.230 1.00 0.00 C ATOM 37 O SER A 3 -2.196 -5.874 -2.438 1.00 0.00 O ATOM 38 CB SER A 3 -1.420 -8.675 -4.179 1.00 0.00 C ATOM 39 OG SER A 3 -0.602 -9.148 -5.245 1.00 0.00 O ATOM 0 H SER A 3 0.186 -6.892 -4.405 1.00 0.00 H new ATOM 0 HA SER A 3 -2.512 -7.184 -5.309 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.870 -8.730 -3.240 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.295 -9.316 -4.073 1.00 0.00 H new ATOM 0 HG SER A 3 -0.327 -10.071 -5.062 1.00 0.00 H new ATOM 45 N HIS A 4 -3.907 -7.196 -3.108 1.00 0.00 N ATOM 46 CA HIS A 4 -4.819 -6.840 -2.022 1.00 0.00 C ATOM 47 C HIS A 4 -4.181 -7.241 -0.683 1.00 0.00 C ATOM 48 O HIS A 4 -3.624 -8.335 -0.566 1.00 0.00 O ATOM 49 CB HIS A 4 -6.168 -7.577 -2.236 1.00 0.00 C ATOM 50 CG HIS A 4 -7.316 -7.171 -1.329 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.495 -7.877 -1.251 1.00 0.00 N ATOM 52 CD2 HIS A 4 -7.477 -6.104 -0.508 1.00 0.00 C ATOM 53 CE1 HIS A 4 -9.324 -7.266 -0.432 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.725 -6.193 0.031 1.00 0.00 N ATOM 0 H HIS A 4 -4.306 -7.862 -3.770 1.00 0.00 H new ATOM 0 HA HIS A 4 -5.005 -5.766 -2.012 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.480 -7.424 -3.269 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -5.996 -8.646 -2.110 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.751 -5.328 -0.317 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.324 -7.591 -0.184 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -9.131 -5.530 0.691 1.00 0.00 H new ATOM 63 N TYR A 5 -4.234 -6.324 0.285 1.00 0.00 N ATOM 64 CA TYR A 5 -3.657 -6.478 1.637 1.00 0.00 C ATOM 65 C TYR A 5 -2.145 -6.342 1.630 1.00 0.00 C ATOM 66 O TYR A 5 -1.490 -6.562 2.650 1.00 0.00 O ATOM 67 CB TYR A 5 -4.080 -7.778 2.356 1.00 0.00 C ATOM 68 CG TYR A 5 -5.546 -7.858 2.704 1.00 0.00 C ATOM 69 CD1 TYR A 5 -6.416 -8.619 1.942 1.00 0.00 C ATOM 70 CD2 TYR A 5 -6.056 -7.175 3.800 1.00 0.00 C ATOM 71 CE1 TYR A 5 -7.751 -8.703 2.260 1.00 0.00 C ATOM 72 CE2 TYR A 5 -7.396 -7.252 4.124 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.239 -8.019 3.350 1.00 0.00 C ATOM 74 OH TYR A 5 -9.576 -8.106 3.667 1.00 0.00 O ATOM 0 H TYR A 5 -4.693 -5.422 0.153 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.079 -5.655 2.214 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.824 -8.627 1.722 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.497 -7.877 3.272 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.040 -9.156 1.084 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.395 -6.575 4.408 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -8.415 -9.304 1.656 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.781 -6.715 4.978 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.759 -7.566 4.464 1.00 0.00 H new ATOM 84 N GLY A 6 -1.606 -5.933 0.513 1.00 0.00 N ATOM 85 CA GLY A 6 -0.195 -5.733 0.416 1.00 0.00 C ATOM 86 C GLY A 6 0.167 -4.301 0.666 1.00 0.00 C ATOM 87 O GLY A 6 -0.719 -3.443 0.744 1.00 0.00 O ATOM 0 H GLY A 6 -2.128 -5.733 -0.340 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.316 -6.371 1.137 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.150 -6.031 -0.574 1.00 0.00 H new ATOM 91 N GLN A 7 1.434 -4.036 0.794 1.00 0.00 N ATOM 92 CA GLN A 7 1.912 -2.709 1.045 1.00 0.00 C ATOM 93 C GLN A 7 2.146 -1.972 -0.258 1.00 0.00 C ATOM 94 O GLN A 7 3.082 -2.286 -0.983 1.00 0.00 O ATOM 95 CB GLN A 7 3.214 -2.733 1.867 1.00 0.00 C ATOM 96 CG GLN A 7 3.748 -1.337 2.179 1.00 0.00 C ATOM 97 CD GLN A 7 5.045 -1.326 2.945 1.00 0.00 C ATOM 98 OE1 GLN A 7 5.826 -0.297 2.740 1.00 0.00 O flip ATOM 99 NE2 GLN A 7 5.331 -2.216 3.718 1.00 0.00 N flip ATOM 0 H GLN A 7 2.169 -4.740 0.727 1.00 0.00 H new ATOM 0 HA GLN A 7 1.148 -2.187 1.620 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.038 -3.266 2.801 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.973 -3.292 1.320 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.888 -0.797 1.243 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.997 -0.793 2.752 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.694 -3.002 3.849 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.208 -2.179 4.237 1.00 0.00 H new ATOM 108 N CYS A 8 1.283 -1.013 -0.559 1.00 0.00 N ATOM 109 CA CYS A 8 1.483 -0.147 -1.722 1.00 0.00 C ATOM 110 C CYS A 8 2.660 0.745 -1.470 1.00 0.00 C ATOM 111 O CYS A 8 3.355 1.165 -2.375 1.00 0.00 O ATOM 112 CB CYS A 8 0.253 0.699 -2.006 1.00 0.00 C ATOM 113 SG CYS A 8 -0.514 1.454 -0.538 1.00 0.00 S ATOM 0 H CYS A 8 0.441 -0.812 -0.020 1.00 0.00 H new ATOM 0 HA CYS A 8 1.663 -0.777 -2.593 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.528 1.491 -2.702 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.489 0.078 -2.507 1.00 0.00 H new ATOM 118 N GLY A 9 2.875 1.048 -0.221 1.00 0.00 N ATOM 119 CA GLY A 9 4.016 1.773 0.105 1.00 0.00 C ATOM 120 C GLY A 9 3.753 3.115 0.655 1.00 0.00 C ATOM 121 O GLY A 9 2.995 3.907 0.096 1.00 0.00 O ATOM 0 H GLY A 9 2.270 0.797 0.561 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.597 1.204 0.831 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.633 1.875 -0.788 1.00 0.00 H new ATOM 125 N GLY A 10 4.334 3.345 1.778 1.00 0.00 N ATOM 126 CA GLY A 10 4.356 4.625 2.370 1.00 0.00 C ATOM 127 C GLY A 10 5.653 5.270 1.935 1.00 0.00 C ATOM 128 O GLY A 10 6.214 4.886 0.889 1.00 0.00 O ATOM 0 H GLY A 10 4.817 2.628 2.320 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.500 5.217 2.048 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.303 4.552 3.456 1.00 0.00 H new ATOM 132 N ILE A 11 6.133 6.212 2.681 1.00 0.00 N ATOM 133 CA ILE A 11 7.423 6.830 2.408 1.00 0.00 C ATOM 134 C ILE A 11 8.518 5.747 2.409 1.00 0.00 C ATOM 135 O ILE A 11 8.563 4.901 3.308 1.00 0.00 O ATOM 136 CB ILE A 11 7.768 7.893 3.488 1.00 0.00 C ATOM 137 CG1 ILE A 11 6.654 8.942 3.588 1.00 0.00 C ATOM 138 CG2 ILE A 11 9.109 8.559 3.185 1.00 0.00 C ATOM 139 CD1 ILE A 11 6.847 9.946 4.704 1.00 0.00 C ATOM 0 H ILE A 11 5.654 6.586 3.500 1.00 0.00 H new ATOM 0 HA ILE A 11 7.371 7.319 1.435 1.00 0.00 H new ATOM 0 HB ILE A 11 7.850 7.387 4.450 1.00 0.00 H new ATOM 0 HG12 ILE A 11 6.588 9.477 2.641 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.702 8.432 3.734 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.330 9.299 3.954 1.00 0.00 H new ATOM 0 HG22 ILE A 11 9.895 7.804 3.172 1.00 0.00 H new ATOM 0 HG23 ILE A 11 9.060 9.049 2.213 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.017 10.652 4.706 1.00 0.00 H new ATOM 0 HD12 ILE A 11 6.882 9.425 5.661 1.00 0.00 H new ATOM 0 HD13 ILE A 11 7.782 10.486 4.550 1.00 0.00 H new ATOM 151 N GLY A 12 9.329 5.726 1.377 1.00 0.00 N ATOM 152 CA GLY A 12 10.419 4.786 1.330 1.00 0.00 C ATOM 153 C GLY A 12 10.173 3.659 0.361 1.00 0.00 C ATOM 154 O GLY A 12 11.112 3.015 -0.109 1.00 0.00 O ATOM 0 H GLY A 12 9.255 6.343 0.568 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.333 5.309 1.048 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.582 4.374 2.326 1.00 0.00 H new ATOM 158 N TYR A 13 8.936 3.416 0.061 1.00 0.00 N ATOM 159 CA TYR A 13 8.573 2.342 -0.837 1.00 0.00 C ATOM 160 C TYR A 13 8.233 2.963 -2.184 1.00 0.00 C ATOM 161 O TYR A 13 7.239 3.677 -2.310 1.00 0.00 O ATOM 162 CB TYR A 13 7.374 1.585 -0.246 1.00 0.00 C ATOM 163 CG TYR A 13 6.955 0.294 -0.947 1.00 0.00 C ATOM 164 CD1 TYR A 13 7.055 -0.928 -0.293 1.00 0.00 C ATOM 165 CD2 TYR A 13 6.437 0.300 -2.234 1.00 0.00 C ATOM 166 CE1 TYR A 13 6.648 -2.100 -0.902 1.00 0.00 C ATOM 167 CE2 TYR A 13 6.037 -0.863 -2.847 1.00 0.00 C ATOM 168 CZ TYR A 13 6.138 -2.060 -2.178 1.00 0.00 C ATOM 169 OH TYR A 13 5.737 -3.231 -2.797 1.00 0.00 O ATOM 0 H TYR A 13 8.145 3.948 0.425 1.00 0.00 H new ATOM 0 HA TYR A 13 9.388 1.630 -0.967 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.602 1.348 0.793 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.518 2.260 -0.238 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.458 -0.962 0.709 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.346 1.237 -2.764 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.730 -3.041 -0.379 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.644 -0.837 -3.853 1.00 0.00 H new ATOM 0 HH TYR A 13 4.758 -3.283 -2.797 1.00 0.00 H new ATOM 179 N SER A 14 9.045 2.713 -3.165 1.00 0.00 N ATOM 180 CA SER A 14 8.872 3.333 -4.456 1.00 0.00 C ATOM 181 C SER A 14 8.623 2.316 -5.574 1.00 0.00 C ATOM 182 O SER A 14 8.635 2.664 -6.765 1.00 0.00 O ATOM 183 CB SER A 14 10.077 4.221 -4.746 1.00 0.00 C ATOM 184 OG SER A 14 11.293 3.572 -4.380 1.00 0.00 O ATOM 0 H SER A 14 9.842 2.080 -3.101 1.00 0.00 H new ATOM 0 HA SER A 14 7.973 3.948 -4.426 1.00 0.00 H new ATOM 0 HB2 SER A 14 10.100 4.473 -5.806 1.00 0.00 H new ATOM 0 HB3 SER A 14 9.982 5.158 -4.198 1.00 0.00 H new ATOM 0 HG SER A 14 12.051 4.161 -4.577 1.00 0.00 H new ATOM 190 N GLY A 15 8.370 1.083 -5.193 1.00 0.00 N ATOM 191 CA GLY A 15 8.082 0.041 -6.162 1.00 0.00 C ATOM 192 C GLY A 15 6.608 0.018 -6.549 1.00 0.00 C ATOM 193 O GLY A 15 6.088 1.025 -7.064 1.00 0.00 O ATOM 0 H GLY A 15 8.357 0.775 -4.221 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.689 0.196 -7.054 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.364 -0.927 -5.749 1.00 0.00 H new ATOM 197 N PRO A 16 5.916 -1.125 -6.351 1.00 0.00 N ATOM 198 CA PRO A 16 4.466 -1.269 -6.602 1.00 0.00 C ATOM 199 C PRO A 16 3.610 -0.380 -5.694 1.00 0.00 C ATOM 200 O PRO A 16 3.065 -0.826 -4.694 1.00 0.00 O ATOM 201 CB PRO A 16 4.199 -2.755 -6.309 1.00 0.00 C ATOM 202 CG PRO A 16 5.530 -3.397 -6.437 1.00 0.00 C ATOM 203 CD PRO A 16 6.500 -2.400 -5.910 1.00 0.00 C ATOM 0 HA PRO A 16 4.202 -0.962 -7.614 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.784 -2.896 -5.311 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.484 -3.178 -7.015 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.574 -4.327 -5.870 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.748 -3.647 -7.475 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.587 -2.453 -4.825 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.499 -2.551 -6.318 1.00 0.00 H new ATOM 211 N THR A 17 3.541 0.877 -6.045 1.00 0.00 N ATOM 212 CA THR A 17 2.782 1.855 -5.320 1.00 0.00 C ATOM 213 C THR A 17 1.328 1.875 -5.783 1.00 0.00 C ATOM 214 O THR A 17 0.442 2.400 -5.102 1.00 0.00 O ATOM 215 CB THR A 17 3.436 3.237 -5.485 1.00 0.00 C ATOM 216 OG1 THR A 17 3.878 3.395 -6.859 1.00 0.00 O ATOM 217 CG2 THR A 17 4.632 3.382 -4.556 1.00 0.00 C ATOM 0 H THR A 17 4.022 1.255 -6.861 1.00 0.00 H new ATOM 0 HA THR A 17 2.780 1.589 -4.263 1.00 0.00 H new ATOM 0 HB THR A 17 2.702 4.003 -5.233 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.294 4.275 -6.970 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.079 4.367 -4.690 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.306 3.269 -3.522 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.369 2.614 -4.790 1.00 0.00 H new ATOM 225 N VAL A 18 1.096 1.294 -6.939 1.00 0.00 N ATOM 226 CA VAL A 18 -0.230 1.189 -7.493 1.00 0.00 C ATOM 227 C VAL A 18 -0.839 -0.119 -7.013 1.00 0.00 C ATOM 228 O VAL A 18 -0.170 -1.166 -7.030 1.00 0.00 O ATOM 229 CB VAL A 18 -0.206 1.217 -9.056 1.00 0.00 C ATOM 230 CG1 VAL A 18 -1.614 1.139 -9.637 1.00 0.00 C ATOM 231 CG2 VAL A 18 0.496 2.467 -9.559 1.00 0.00 C ATOM 0 H VAL A 18 1.825 0.881 -7.521 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.823 2.041 -7.161 1.00 0.00 H new ATOM 0 HB VAL A 18 0.348 0.340 -9.391 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.560 1.161 -10.725 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.089 0.212 -9.316 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.200 1.988 -9.286 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.502 2.467 -10.649 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.031 3.350 -9.199 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.522 2.481 -9.191 1.00 0.00 H new ATOM 241 N CYS A 19 -2.057 -0.063 -6.565 1.00 0.00 N ATOM 242 CA CYS A 19 -2.739 -1.239 -6.081 1.00 0.00 C ATOM 243 C CYS A 19 -3.544 -1.884 -7.201 1.00 0.00 C ATOM 244 O CYS A 19 -3.868 -1.223 -8.199 1.00 0.00 O ATOM 245 CB CYS A 19 -3.646 -0.866 -4.919 1.00 0.00 C ATOM 246 SG CYS A 19 -2.768 -0.128 -3.511 1.00 0.00 S ATOM 0 H CYS A 19 -2.610 0.793 -6.522 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.000 -1.960 -5.733 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.402 -0.165 -5.271 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.172 -1.758 -4.580 1.00 0.00 H new ATOM 251 N ALA A 20 -3.836 -3.169 -7.056 1.00 0.00 N ATOM 252 CA ALA A 20 -4.637 -3.901 -8.027 1.00 0.00 C ATOM 253 C ALA A 20 -6.055 -3.324 -8.108 1.00 0.00 C ATOM 254 O ALA A 20 -6.517 -2.642 -7.169 1.00 0.00 O ATOM 255 CB ALA A 20 -4.681 -5.379 -7.664 1.00 0.00 C ATOM 0 H ALA A 20 -3.525 -3.732 -6.264 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.173 -3.796 -9.007 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.283 -5.916 -8.397 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.669 -5.783 -7.660 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.123 -5.498 -6.675 1.00 0.00 H new ATOM 261 N SER A 21 -6.725 -3.590 -9.210 1.00 0.00 N ATOM 262 CA SER A 21 -8.066 -3.099 -9.465 1.00 0.00 C ATOM 263 C SER A 21 -9.036 -3.487 -8.337 1.00 0.00 C ATOM 264 O SER A 21 -9.193 -4.668 -8.003 1.00 0.00 O ATOM 265 CB SER A 21 -8.543 -3.656 -10.794 1.00 0.00 C ATOM 266 OG SER A 21 -7.593 -3.369 -11.818 1.00 0.00 O ATOM 0 H SER A 21 -6.349 -4.162 -9.966 1.00 0.00 H new ATOM 0 HA SER A 21 -8.042 -2.010 -9.504 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.688 -4.733 -10.714 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.509 -3.223 -11.052 1.00 0.00 H new ATOM 0 HG SER A 21 -7.910 -3.734 -12.670 1.00 0.00 H new ATOM 272 N GLY A 22 -9.626 -2.487 -7.728 1.00 0.00 N ATOM 273 CA GLY A 22 -10.557 -2.708 -6.663 1.00 0.00 C ATOM 274 C GLY A 22 -9.969 -2.388 -5.307 1.00 0.00 C ATOM 275 O GLY A 22 -10.703 -2.198 -4.338 1.00 0.00 O ATOM 0 H GLY A 22 -9.472 -1.506 -7.959 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.443 -2.094 -6.826 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.882 -3.748 -6.679 1.00 0.00 H new ATOM 279 N THR A 23 -8.662 -2.298 -5.224 1.00 0.00 N ATOM 280 CA THR A 23 -8.027 -2.040 -3.949 1.00 0.00 C ATOM 281 C THR A 23 -7.491 -0.604 -3.883 1.00 0.00 C ATOM 282 O THR A 23 -7.035 -0.056 -4.896 1.00 0.00 O ATOM 283 CB THR A 23 -6.906 -3.077 -3.645 1.00 0.00 C ATOM 284 OG1 THR A 23 -5.859 -3.007 -4.613 1.00 0.00 O ATOM 285 CG2 THR A 23 -7.472 -4.485 -3.658 1.00 0.00 C ATOM 0 H THR A 23 -8.023 -2.398 -6.013 1.00 0.00 H new ATOM 0 HA THR A 23 -8.787 -2.151 -3.175 1.00 0.00 H new ATOM 0 HB THR A 23 -6.504 -2.839 -2.660 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.238 -3.098 -5.512 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.677 -5.199 -3.444 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.251 -4.571 -2.900 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.896 -4.698 -4.639 1.00 0.00 H new ATOM 293 N THR A 24 -7.585 0.006 -2.731 1.00 0.00 N ATOM 294 CA THR A 24 -7.150 1.373 -2.537 1.00 0.00 C ATOM 295 C THR A 24 -5.894 1.444 -1.683 1.00 0.00 C ATOM 296 O THR A 24 -5.783 0.732 -0.685 1.00 0.00 O ATOM 297 CB THR A 24 -8.272 2.216 -1.887 1.00 0.00 C ATOM 298 OG1 THR A 24 -8.838 1.528 -0.728 1.00 0.00 O ATOM 299 CG2 THR A 24 -9.366 2.522 -2.893 1.00 0.00 C ATOM 0 H THR A 24 -7.968 -0.431 -1.892 1.00 0.00 H new ATOM 0 HA THR A 24 -6.918 1.782 -3.520 1.00 0.00 H new ATOM 0 HB THR A 24 -7.831 3.155 -1.552 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.109 0.622 -0.985 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.145 3.116 -2.414 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.946 3.081 -3.729 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.795 1.589 -3.259 1.00 0.00 H new ATOM 307 N CYS A 25 -4.952 2.274 -2.076 1.00 0.00 N ATOM 308 CA CYS A 25 -3.749 2.460 -1.300 1.00 0.00 C ATOM 309 C CYS A 25 -4.043 3.396 -0.161 1.00 0.00 C ATOM 310 O CYS A 25 -4.297 4.594 -0.367 1.00 0.00 O ATOM 311 CB CYS A 25 -2.587 3.011 -2.143 1.00 0.00 C ATOM 312 SG CYS A 25 -1.048 3.301 -1.182 1.00 0.00 S ATOM 0 H CYS A 25 -4.998 2.831 -2.930 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.437 1.485 -0.925 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.373 2.312 -2.952 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.898 3.948 -2.605 1.00 0.00 H new ATOM 317 N GLN A 26 -4.076 2.860 1.014 1.00 0.00 N ATOM 318 CA GLN A 26 -4.351 3.629 2.181 1.00 0.00 C ATOM 319 C GLN A 26 -3.119 3.676 3.050 1.00 0.00 C ATOM 320 O GLN A 26 -2.620 2.636 3.505 1.00 0.00 O ATOM 321 CB GLN A 26 -5.534 3.037 2.945 1.00 0.00 C ATOM 322 CG GLN A 26 -6.812 2.940 2.114 1.00 0.00 C ATOM 323 CD GLN A 26 -7.982 2.381 2.892 1.00 0.00 C ATOM 324 OE1 GLN A 26 -8.090 2.567 4.109 1.00 0.00 O ATOM 325 NE2 GLN A 26 -8.873 1.723 2.213 1.00 0.00 N ATOM 0 H GLN A 26 -3.912 1.869 1.192 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.618 4.645 1.890 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.265 2.042 3.300 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.729 3.648 3.826 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.072 3.930 1.740 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.626 2.309 1.245 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.752 1.588 1.209 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.693 1.341 2.684 1.00 0.00 H new ATOM 334 N VAL A 27 -2.608 4.861 3.240 1.00 0.00 N ATOM 335 CA VAL A 27 -1.452 5.080 4.066 1.00 0.00 C ATOM 336 C VAL A 27 -1.905 5.005 5.526 1.00 0.00 C ATOM 337 O VAL A 27 -2.641 5.871 6.008 1.00 0.00 O ATOM 338 CB VAL A 27 -0.778 6.458 3.739 1.00 0.00 C ATOM 339 CG1 VAL A 27 0.480 6.684 4.542 1.00 0.00 C ATOM 340 CG2 VAL A 27 -0.497 6.592 2.242 1.00 0.00 C ATOM 0 H VAL A 27 -2.986 5.711 2.822 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.697 4.318 3.874 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.488 7.233 4.027 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.910 7.651 4.280 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.241 6.669 5.605 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.199 5.895 4.321 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.030 7.557 2.044 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.173 5.793 1.925 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.433 6.522 1.688 1.00 0.00 H new ATOM 350 N LEU A 28 -1.547 3.924 6.186 1.00 0.00 N ATOM 351 CA LEU A 28 -1.967 3.677 7.560 1.00 0.00 C ATOM 352 C LEU A 28 -0.969 4.303 8.496 1.00 0.00 C ATOM 353 O LEU A 28 -1.313 4.937 9.492 1.00 0.00 O ATOM 354 CB LEU A 28 -2.034 2.168 7.824 1.00 0.00 C ATOM 355 CG LEU A 28 -2.902 1.347 6.864 1.00 0.00 C ATOM 356 CD1 LEU A 28 -2.859 -0.115 7.235 1.00 0.00 C ATOM 357 CD2 LEU A 28 -4.328 1.841 6.872 1.00 0.00 C ATOM 0 H LEU A 28 -0.958 3.190 5.792 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.954 4.110 7.721 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.020 1.770 7.793 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.406 2.014 8.837 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.501 1.468 5.858 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.480 -0.684 6.544 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.831 -0.474 7.179 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.234 -0.244 8.250 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.924 1.243 6.183 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.738 1.752 7.878 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.353 2.885 6.561 1.00 0.00 H new ATOM 369 N ASN A 29 0.258 4.141 8.146 1.00 0.00 N ATOM 370 CA ASN A 29 1.372 4.676 8.863 1.00 0.00 C ATOM 371 C ASN A 29 2.144 5.404 7.815 1.00 0.00 C ATOM 372 O ASN A 29 1.959 5.087 6.656 1.00 0.00 O ATOM 373 CB ASN A 29 2.241 3.550 9.455 1.00 0.00 C ATOM 374 CG ASN A 29 1.512 2.628 10.411 1.00 0.00 C ATOM 375 OD1 ASN A 29 0.980 1.560 9.895 1.00 0.00 O flip ATOM 376 ND2 ASN A 29 1.440 2.885 11.615 1.00 0.00 N flip ATOM 0 H ASN A 29 0.529 3.610 7.318 1.00 0.00 H new ATOM 0 HA ASN A 29 1.064 5.305 9.699 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.649 2.956 8.637 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.087 3.998 9.977 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.871 3.734 11.982 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.950 2.249 12.244 1.00 0.00 H new ATOM 383 N PRO A 30 3.043 6.339 8.145 1.00 0.00 N ATOM 384 CA PRO A 30 3.723 7.139 7.120 1.00 0.00 C ATOM 385 C PRO A 30 4.525 6.275 6.161 1.00 0.00 C ATOM 386 O PRO A 30 4.659 6.594 4.983 1.00 0.00 O ATOM 387 CB PRO A 30 4.672 8.033 7.898 1.00 0.00 C ATOM 388 CG PRO A 30 4.196 7.990 9.312 1.00 0.00 C ATOM 389 CD PRO A 30 3.508 6.672 9.497 1.00 0.00 C ATOM 0 HA PRO A 30 3.002 7.688 6.514 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.699 7.677 7.819 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.657 9.052 7.510 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.032 8.090 10.004 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.513 8.815 9.515 1.00 0.00 H new ATOM 0 HD2 PRO A 30 4.188 5.915 9.886 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.679 6.747 10.200 1.00 0.00 H new ATOM 397 N TYR A 31 5.039 5.173 6.663 1.00 0.00 N ATOM 398 CA TYR A 31 5.846 4.303 5.854 1.00 0.00 C ATOM 399 C TYR A 31 5.071 3.035 5.452 1.00 0.00 C ATOM 400 O TYR A 31 5.392 2.398 4.434 1.00 0.00 O ATOM 401 CB TYR A 31 7.138 3.947 6.604 1.00 0.00 C ATOM 402 CG TYR A 31 7.938 5.167 7.051 1.00 0.00 C ATOM 403 CD1 TYR A 31 8.949 5.678 6.260 1.00 0.00 C ATOM 404 CD2 TYR A 31 7.667 5.810 8.262 1.00 0.00 C ATOM 405 CE1 TYR A 31 9.672 6.784 6.649 1.00 0.00 C ATOM 406 CE2 TYR A 31 8.389 6.917 8.657 1.00 0.00 C ATOM 407 CZ TYR A 31 9.389 7.399 7.847 1.00 0.00 C ATOM 408 OH TYR A 31 10.112 8.505 8.235 1.00 0.00 O ATOM 0 H TYR A 31 4.909 4.864 7.626 1.00 0.00 H new ATOM 0 HA TYR A 31 6.107 4.826 4.934 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.887 3.346 7.478 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.763 3.328 5.961 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.177 5.201 5.318 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.880 5.434 8.899 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.458 7.167 6.016 1.00 0.00 H new ATOM 0 HE2 TYR A 31 8.170 7.402 9.597 1.00 0.00 H new ATOM 0 HH TYR A 31 9.787 8.820 9.104 1.00 0.00 H new ATOM 418 N TYR A 32 4.052 2.672 6.225 1.00 0.00 N ATOM 419 CA TYR A 32 3.238 1.505 5.894 1.00 0.00 C ATOM 420 C TYR A 32 1.899 1.913 5.293 1.00 0.00 C ATOM 421 O TYR A 32 1.033 2.472 5.978 1.00 0.00 O ATOM 422 CB TYR A 32 3.006 0.583 7.106 1.00 0.00 C ATOM 423 CG TYR A 32 2.249 -0.704 6.764 1.00 0.00 C ATOM 424 CD1 TYR A 32 0.873 -0.843 7.007 1.00 0.00 C ATOM 425 CD2 TYR A 32 2.915 -1.780 6.188 1.00 0.00 C ATOM 426 CE1 TYR A 32 0.211 -2.018 6.681 1.00 0.00 C ATOM 427 CE2 TYR A 32 2.250 -2.951 5.861 1.00 0.00 C ATOM 428 CZ TYR A 32 0.903 -3.063 6.110 1.00 0.00 C ATOM 429 OH TYR A 32 0.234 -4.232 5.781 1.00 0.00 O ATOM 0 H TYR A 32 3.772 3.161 7.075 1.00 0.00 H new ATOM 0 HA TYR A 32 3.805 0.943 5.151 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.970 0.322 7.543 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.449 1.130 7.867 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.324 -0.027 7.452 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.974 -1.701 5.991 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.847 -2.113 6.875 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.788 -3.773 5.412 1.00 0.00 H new ATOM 0 HH TYR A 32 0.865 -4.870 5.386 1.00 0.00 H new ATOM 439 N SER A 33 1.715 1.585 4.064 1.00 0.00 N ATOM 440 CA SER A 33 0.488 1.848 3.374 1.00 0.00 C ATOM 441 C SER A 33 0.013 0.538 2.811 1.00 0.00 C ATOM 442 O SER A 33 0.827 -0.232 2.319 1.00 0.00 O ATOM 443 CB SER A 33 0.741 2.852 2.271 1.00 0.00 C ATOM 444 OG SER A 33 1.355 4.002 2.798 1.00 0.00 O ATOM 0 H SER A 33 2.420 1.118 3.494 1.00 0.00 H new ATOM 0 HA SER A 33 -0.268 2.266 4.038 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.377 2.409 1.504 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.199 3.120 1.790 1.00 0.00 H new ATOM 0 HG SER A 33 1.363 3.949 3.777 1.00 0.00 H new ATOM 450 N GLN A 34 -1.252 0.268 2.881 1.00 0.00 N ATOM 451 CA GLN A 34 -1.752 -1.016 2.471 1.00 0.00 C ATOM 452 C GLN A 34 -2.827 -0.849 1.404 1.00 0.00 C ATOM 453 O GLN A 34 -3.509 0.176 1.360 1.00 0.00 O ATOM 454 CB GLN A 34 -2.290 -1.767 3.702 1.00 0.00 C ATOM 455 CG GLN A 34 -2.654 -3.224 3.463 1.00 0.00 C ATOM 456 CD GLN A 34 -3.098 -3.927 4.729 1.00 0.00 C ATOM 457 OE1 GLN A 34 -3.672 -3.319 5.623 1.00 0.00 O ATOM 458 NE2 GLN A 34 -2.796 -5.195 4.835 1.00 0.00 N ATOM 0 H GLN A 34 -1.963 0.917 3.218 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.945 -1.603 2.032 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.540 -1.721 4.492 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.173 -1.244 4.070 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.452 -3.279 2.722 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.794 -3.746 3.044 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.317 -5.671 4.070 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.039 -5.708 5.682 1.00 0.00 H new ATOM 467 N CYS A 35 -2.934 -1.821 0.536 1.00 0.00 N ATOM 468 CA CYS A 35 -3.943 -1.825 -0.488 1.00 0.00 C ATOM 469 C CYS A 35 -5.163 -2.553 0.018 1.00 0.00 C ATOM 470 O CYS A 35 -5.160 -3.790 0.148 1.00 0.00 O ATOM 471 CB CYS A 35 -3.434 -2.512 -1.759 1.00 0.00 C ATOM 472 SG CYS A 35 -1.986 -1.719 -2.516 1.00 0.00 S ATOM 0 H CYS A 35 -2.320 -2.635 0.520 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.193 -0.792 -0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.184 -3.546 -1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.242 -2.539 -2.491 1.00 0.00 H new ATOM 477 N LEU A 36 -6.170 -1.812 0.323 1.00 0.00 N ATOM 478 CA LEU A 36 -7.397 -2.362 0.786 1.00 0.00 C ATOM 479 C LEU A 36 -8.399 -2.247 -0.315 1.00 0.00 C ATOM 480 O LEU A 36 -8.686 -3.248 -0.951 1.00 0.00 O ATOM 481 CB LEU A 36 -7.911 -1.684 2.077 1.00 0.00 C ATOM 482 CG LEU A 36 -7.049 -1.833 3.353 1.00 0.00 C ATOM 483 CD1 LEU A 36 -6.634 -3.277 3.609 1.00 0.00 C ATOM 484 CD2 LEU A 36 -5.860 -0.894 3.362 1.00 0.00 C ATOM 485 OXT LEU A 36 -8.826 -1.113 -0.625 1.00 0.00 O ATOM 0 H LEU A 36 -6.165 -0.794 0.257 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.234 -3.407 1.050 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -8.030 -0.620 1.874 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -8.903 -2.080 2.293 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.688 -1.537 4.185 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -6.031 -3.327 4.516 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.524 -3.895 3.730 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.050 -3.643 2.764 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.289 -1.039 4.279 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.225 -1.103 2.501 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.210 0.137 3.312 1.00 0.00 H new