USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 235 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 165:sc= -0.0249 USER MOD Set 1.2: A 34 GLN : amide:sc= 0 X(o=-0.025,f=-0.061) USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= -0.165 USER MOD Set 2.2: A 26 GLN : amide:sc= -5.07! C(o=-5.2!,f=-13!) USER MOD Set 3.1: A 4 HIS : no HD1:sc= -8.42! C(o=-8.8!,f=-6.7!) USER MOD Set 3.2: A 5 TYR OH : rot 180:sc= -0.427 USER MOD Set 4.1: A 2 GLN : amide:sc= -11.2! C(o=-10!,f=-7.1!) USER MOD Set 4.2: A 13 TYR OH : rot 107:sc= 0.761 USER MOD Single : A 1 THR N :NH3+ -116:sc= 0.849 (180deg=0.00309) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.243 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0992 K(o=-0.099,f=-0.77) USER MOD Single : A 14 SER OG : rot 180:sc= -0.0115 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 52:sc= 0.0986! USER MOD Single : A 29 ASN : amide:sc= -3.68! K(o=-3.7!,f=-2.5) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.958 6.799 2.222 1.00 0.00 N ATOM 2 CA THR A 1 -8.536 5.381 2.034 1.00 0.00 C ATOM 3 C THR A 1 -7.893 5.211 0.661 1.00 0.00 C ATOM 4 O THR A 1 -8.191 5.939 -0.265 1.00 0.00 O ATOM 5 CB THR A 1 -9.734 4.446 2.134 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.832 5.287 2.475 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.590 3.470 3.298 1.00 0.00 C ATOM 0 H1 THR A 1 -8.417 7.222 3.003 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.779 7.333 1.348 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.973 6.832 2.446 1.00 0.00 H new ATOM 0 HA THR A 1 -7.820 5.132 2.817 1.00 0.00 H new ATOM 0 HB THR A 1 -9.843 3.886 1.205 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.646 4.746 2.555 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.464 2.819 3.337 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.694 2.866 3.158 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.510 4.027 4.232 1.00 0.00 H new ATOM 17 N GLN A 2 -7.020 4.248 0.557 1.00 0.00 N ATOM 18 CA GLN A 2 -6.354 4.000 -0.749 1.00 0.00 C ATOM 19 C GLN A 2 -7.236 3.082 -1.601 1.00 0.00 C ATOM 20 O GLN A 2 -8.382 2.853 -1.269 1.00 0.00 O ATOM 21 CB GLN A 2 -4.990 3.326 -0.489 1.00 0.00 C ATOM 22 CG GLN A 2 -3.913 3.927 -1.409 1.00 0.00 C ATOM 23 CD GLN A 2 -2.537 3.474 -0.934 1.00 0.00 C ATOM 24 OE1 GLN A 2 -1.685 4.276 -0.614 1.00 0.00 O ATOM 25 NE2 GLN A 2 -2.279 2.196 -0.874 1.00 0.00 N ATOM 0 H GLN A 2 -6.741 3.626 1.316 1.00 0.00 H new ATOM 0 HA GLN A 2 -6.203 4.940 -1.280 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.703 3.460 0.554 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.068 2.253 -0.662 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -4.078 3.609 -2.438 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.974 5.015 -1.398 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.993 1.518 -1.142 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.364 1.875 -0.559 1.00 0.00 H new ATOM 34 N SER A 3 -6.689 2.584 -2.677 1.00 0.00 N ATOM 35 CA SER A 3 -7.490 1.684 -3.567 1.00 0.00 C ATOM 36 C SER A 3 -6.736 0.381 -3.850 1.00 0.00 C ATOM 37 O SER A 3 -5.533 0.307 -3.701 1.00 0.00 O ATOM 38 CB SER A 3 -7.759 2.406 -4.877 1.00 0.00 C ATOM 39 OG SER A 3 -7.143 3.675 -4.709 1.00 0.00 O ATOM 0 H SER A 3 -5.730 2.757 -2.980 1.00 0.00 H new ATOM 0 HA SER A 3 -8.427 1.436 -3.068 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.334 1.866 -5.724 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.828 2.504 -5.065 1.00 0.00 H new ATOM 0 HG SER A 3 -7.270 4.210 -5.520 1.00 0.00 H new ATOM 45 N HIS A 4 -7.471 -0.621 -4.263 1.00 0.00 N ATOM 46 CA HIS A 4 -6.837 -1.935 -4.556 1.00 0.00 C ATOM 47 C HIS A 4 -5.569 -1.713 -5.410 1.00 0.00 C ATOM 48 O HIS A 4 -5.593 -0.976 -6.369 1.00 0.00 O ATOM 49 CB HIS A 4 -7.861 -2.797 -5.317 1.00 0.00 C ATOM 50 CG HIS A 4 -7.360 -4.241 -5.455 1.00 0.00 C ATOM 51 ND1 HIS A 4 -7.961 -5.148 -6.081 1.00 0.00 N ATOM 52 CD2 HIS A 4 -6.250 -4.855 -4.913 1.00 0.00 C ATOM 53 CE1 HIS A 4 -7.351 -6.259 -5.986 1.00 0.00 C ATOM 54 NE2 HIS A 4 -6.245 -6.165 -5.258 1.00 0.00 N ATOM 0 H HIS A 4 -8.480 -0.583 -4.409 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.544 -2.440 -3.636 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.815 -2.787 -4.790 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.038 -2.372 -6.305 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.501 -4.367 -4.307 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.693 -7.175 -6.445 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.568 -6.890 -5.020 1.00 0.00 H new ATOM 62 N TYR A 5 -4.492 -2.353 -5.014 1.00 0.00 N ATOM 63 CA TYR A 5 -3.183 -2.197 -5.739 1.00 0.00 C ATOM 64 C TYR A 5 -2.609 -0.821 -5.441 1.00 0.00 C ATOM 65 O TYR A 5 -1.837 -0.285 -6.209 1.00 0.00 O ATOM 66 CB TYR A 5 -3.340 -2.344 -7.262 1.00 0.00 C ATOM 67 CG TYR A 5 -4.200 -3.544 -7.617 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.698 -4.811 -7.469 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.482 -3.379 -8.097 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.461 -5.911 -7.794 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.250 -4.478 -8.425 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.743 -5.753 -8.277 1.00 0.00 C ATOM 73 OH TYR A 5 -6.506 -6.853 -8.608 1.00 0.00 O ATOM 0 H TYR A 5 -4.462 -2.983 -4.212 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.518 -2.987 -5.390 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.788 -1.439 -7.672 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.358 -2.450 -7.722 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.695 -4.948 -7.094 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.887 -2.385 -8.217 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.053 -6.903 -7.670 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.253 -4.339 -8.800 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.383 -6.558 -8.930 1.00 0.00 H new ATOM 83 N GLY A 6 -3.004 -0.277 -4.326 1.00 0.00 N ATOM 84 CA GLY A 6 -2.505 1.059 -3.950 1.00 0.00 C ATOM 85 C GLY A 6 -1.254 0.954 -3.076 1.00 0.00 C ATOM 86 O GLY A 6 -1.123 0.046 -2.276 1.00 0.00 O ATOM 0 H GLY A 6 -3.651 -0.705 -3.663 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.277 1.632 -4.849 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.282 1.603 -3.414 1.00 0.00 H new ATOM 90 N GLN A 7 -0.357 1.879 -3.260 1.00 0.00 N ATOM 91 CA GLN A 7 0.882 1.868 -2.446 1.00 0.00 C ATOM 92 C GLN A 7 0.576 2.378 -1.040 1.00 0.00 C ATOM 93 O GLN A 7 0.560 3.571 -0.808 1.00 0.00 O ATOM 94 CB GLN A 7 1.905 2.796 -3.100 1.00 0.00 C ATOM 95 CG GLN A 7 3.130 2.898 -2.198 1.00 0.00 C ATOM 96 CD GLN A 7 4.332 3.343 -3.027 1.00 0.00 C ATOM 97 OE1 GLN A 7 4.192 3.937 -4.077 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.527 3.072 -2.592 1.00 0.00 N ATOM 0 H GLN A 7 -0.429 2.639 -3.937 1.00 0.00 H new ATOM 0 HA GLN A 7 1.274 0.853 -2.386 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.190 2.412 -4.080 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.471 3.783 -3.258 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.945 3.610 -1.394 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.333 1.934 -1.731 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.648 2.573 -1.710 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.343 3.358 -3.132 1.00 0.00 H new ATOM 107 N CYS A 8 0.347 1.477 -0.119 1.00 0.00 N ATOM 108 CA CYS A 8 0.033 1.927 1.242 1.00 0.00 C ATOM 109 C CYS A 8 1.309 2.107 2.057 1.00 0.00 C ATOM 110 O CYS A 8 1.280 2.668 3.132 1.00 0.00 O ATOM 111 CB CYS A 8 -0.842 0.881 1.924 1.00 0.00 C ATOM 112 SG CYS A 8 -0.437 -0.871 1.674 1.00 0.00 S ATOM 0 H CYS A 8 0.366 0.467 -0.260 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.488 2.883 1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.822 1.078 2.996 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.868 1.036 1.591 1.00 0.00 H new ATOM 117 N GLY A 9 2.410 1.624 1.547 1.00 0.00 N ATOM 118 CA GLY A 9 3.671 1.790 2.320 1.00 0.00 C ATOM 119 C GLY A 9 4.910 1.773 1.417 1.00 0.00 C ATOM 120 O GLY A 9 4.820 1.978 0.221 1.00 0.00 O ATOM 0 H GLY A 9 2.491 1.136 0.655 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.637 2.731 2.870 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.750 0.992 3.058 1.00 0.00 H new ATOM 124 N GLY A 10 6.042 1.524 2.023 1.00 0.00 N ATOM 125 CA GLY A 10 7.302 1.498 1.247 1.00 0.00 C ATOM 126 C GLY A 10 8.077 2.807 1.438 1.00 0.00 C ATOM 127 O GLY A 10 7.493 3.848 1.648 1.00 0.00 O ATOM 0 H GLY A 10 6.141 1.339 3.021 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.915 0.655 1.566 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.082 1.350 0.190 1.00 0.00 H new ATOM 131 N ILE A 11 9.372 2.727 1.363 1.00 0.00 N ATOM 132 CA ILE A 11 10.184 3.961 1.541 1.00 0.00 C ATOM 133 C ILE A 11 9.998 4.900 0.348 1.00 0.00 C ATOM 134 O ILE A 11 9.627 4.476 -0.728 1.00 0.00 O ATOM 135 CB ILE A 11 11.657 3.571 1.666 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.856 2.827 2.993 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.519 4.838 1.657 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.204 2.099 2.985 1.00 0.00 C ATOM 0 H ILE A 11 9.900 1.872 1.188 1.00 0.00 H new ATOM 0 HA ILE A 11 9.858 4.480 2.442 1.00 0.00 H new ATOM 0 HB ILE A 11 11.948 2.931 0.833 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.818 3.531 3.824 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.047 2.112 3.144 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.570 4.564 1.746 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.363 5.378 0.723 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.238 5.475 2.496 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.339 1.573 3.930 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.225 1.382 2.164 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.008 2.823 2.855 1.00 0.00 H new ATOM 150 N GLY A 12 10.262 6.156 0.567 1.00 0.00 N ATOM 151 CA GLY A 12 10.103 7.141 -0.532 1.00 0.00 C ATOM 152 C GLY A 12 8.616 7.428 -0.817 1.00 0.00 C ATOM 153 O GLY A 12 8.289 8.257 -1.641 1.00 0.00 O ATOM 0 H GLY A 12 10.580 6.541 1.457 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.610 8.069 -0.268 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.582 6.762 -1.435 1.00 0.00 H new ATOM 157 N TYR A 13 7.752 6.736 -0.122 1.00 0.00 N ATOM 158 CA TYR A 13 6.287 6.949 -0.338 1.00 0.00 C ATOM 159 C TYR A 13 5.798 8.124 0.511 1.00 0.00 C ATOM 160 O TYR A 13 6.381 8.440 1.529 1.00 0.00 O ATOM 161 CB TYR A 13 5.554 5.657 0.072 1.00 0.00 C ATOM 162 CG TYR A 13 4.014 5.812 0.008 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.376 6.394 -1.083 1.00 0.00 C ATOM 164 CD2 TYR A 13 3.235 5.354 1.057 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.002 6.503 -1.112 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.866 5.466 1.017 1.00 0.00 C ATOM 167 CZ TYR A 13 1.238 6.038 -0.064 1.00 0.00 C ATOM 168 OH TYR A 13 -0.140 6.132 -0.105 1.00 0.00 O ATOM 0 H TYR A 13 7.993 6.037 0.581 1.00 0.00 H new ATOM 0 HA TYR A 13 6.088 7.180 -1.384 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.863 4.843 -0.583 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.848 5.380 1.085 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.961 6.763 -1.913 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.709 4.904 1.917 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.520 6.957 -1.965 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.276 5.100 1.845 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.524 5.242 -0.251 1.00 0.00 H new ATOM 178 N SER A 14 4.742 8.751 0.075 1.00 0.00 N ATOM 179 CA SER A 14 4.214 9.911 0.848 1.00 0.00 C ATOM 180 C SER A 14 2.694 9.982 0.732 1.00 0.00 C ATOM 181 O SER A 14 2.145 10.976 0.299 1.00 0.00 O ATOM 182 CB SER A 14 4.824 11.197 0.288 1.00 0.00 C ATOM 183 OG SER A 14 4.487 11.166 -1.092 1.00 0.00 O ATOM 0 H SER A 14 4.226 8.515 -0.773 1.00 0.00 H new ATOM 0 HA SER A 14 4.480 9.792 1.898 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.414 12.080 0.779 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.904 11.223 0.435 1.00 0.00 H new ATOM 0 HG SER A 14 4.842 11.965 -1.534 1.00 0.00 H new ATOM 189 N GLY A 15 2.049 8.920 1.119 1.00 0.00 N ATOM 190 CA GLY A 15 0.572 8.890 1.047 1.00 0.00 C ATOM 191 C GLY A 15 -0.004 8.074 2.218 1.00 0.00 C ATOM 192 O GLY A 15 0.734 7.525 3.013 1.00 0.00 O ATOM 0 H GLY A 15 2.485 8.072 1.482 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.179 9.906 1.075 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.256 8.452 0.100 1.00 0.00 H new ATOM 196 N PRO A 16 -1.316 8.016 2.302 1.00 0.00 N ATOM 197 CA PRO A 16 -1.970 7.261 3.362 1.00 0.00 C ATOM 198 C PRO A 16 -1.515 5.809 3.317 1.00 0.00 C ATOM 199 O PRO A 16 -0.966 5.374 2.327 1.00 0.00 O ATOM 200 CB PRO A 16 -3.473 7.363 3.068 1.00 0.00 C ATOM 201 CG PRO A 16 -3.635 8.292 1.831 1.00 0.00 C ATOM 202 CD PRO A 16 -2.219 8.678 1.354 1.00 0.00 C ATOM 0 HA PRO A 16 -1.729 7.646 4.353 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.894 6.378 2.868 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.007 7.769 3.927 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.182 7.782 1.037 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.208 9.182 2.092 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.039 8.341 0.333 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.079 9.759 1.362 1.00 0.00 H new ATOM 210 N THR A 17 -1.766 5.088 4.373 1.00 0.00 N ATOM 211 CA THR A 17 -1.319 3.659 4.410 1.00 0.00 C ATOM 212 C THR A 17 -2.477 2.723 4.757 1.00 0.00 C ATOM 213 O THR A 17 -2.271 1.674 5.339 1.00 0.00 O ATOM 214 CB THR A 17 -0.213 3.520 5.463 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.752 4.118 6.638 1.00 0.00 O ATOM 216 CG2 THR A 17 1.013 4.364 5.105 1.00 0.00 C ATOM 0 H THR A 17 -2.255 5.417 5.205 1.00 0.00 H new ATOM 0 HA THR A 17 -0.948 3.380 3.424 1.00 0.00 H new ATOM 0 HB THR A 17 0.081 2.475 5.557 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.095 4.065 7.363 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.776 4.241 5.873 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.410 4.039 4.143 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.727 5.414 5.043 1.00 0.00 H new ATOM 224 N VAL A 18 -3.670 3.123 4.391 1.00 0.00 N ATOM 225 CA VAL A 18 -4.857 2.268 4.669 1.00 0.00 C ATOM 226 C VAL A 18 -5.519 1.852 3.354 1.00 0.00 C ATOM 227 O VAL A 18 -5.933 2.686 2.575 1.00 0.00 O ATOM 228 CB VAL A 18 -5.857 3.065 5.500 1.00 0.00 C ATOM 229 CG1 VAL A 18 -6.871 2.099 6.121 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.109 3.802 6.614 1.00 0.00 C ATOM 0 H VAL A 18 -3.869 4.002 3.914 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.542 1.376 5.211 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.375 3.787 4.868 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.590 2.660 6.717 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.395 1.563 5.330 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.350 1.385 6.759 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.818 4.374 7.212 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.599 3.079 7.250 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.376 4.479 6.174 1.00 0.00 H new ATOM 240 N CYS A 19 -5.602 0.571 3.132 1.00 0.00 N ATOM 241 CA CYS A 19 -6.230 0.091 1.868 1.00 0.00 C ATOM 242 C CYS A 19 -7.750 0.178 1.956 1.00 0.00 C ATOM 243 O CYS A 19 -8.330 -0.074 2.994 1.00 0.00 O ATOM 244 CB CYS A 19 -5.827 -1.348 1.628 1.00 0.00 C ATOM 245 SG CYS A 19 -4.089 -1.778 1.868 1.00 0.00 S ATOM 0 H CYS A 19 -5.267 -0.158 3.762 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.890 0.720 1.046 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.424 -1.979 2.287 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.100 -1.608 0.605 1.00 0.00 H new ATOM 250 N ALA A 20 -8.366 0.537 0.864 1.00 0.00 N ATOM 251 CA ALA A 20 -9.848 0.641 0.868 1.00 0.00 C ATOM 252 C ALA A 20 -10.459 -0.587 1.553 1.00 0.00 C ATOM 253 O ALA A 20 -9.775 -1.555 1.818 1.00 0.00 O ATOM 254 CB ALA A 20 -10.341 0.726 -0.583 1.00 0.00 C ATOM 0 H ALA A 20 -7.911 0.760 -0.021 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.152 1.533 1.416 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.428 0.803 -0.594 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.910 1.605 -1.063 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.035 -0.169 -1.124 1.00 0.00 H new ATOM 260 N SER A 21 -11.730 -0.527 1.830 1.00 0.00 N ATOM 261 CA SER A 21 -12.373 -1.689 2.504 1.00 0.00 C ATOM 262 C SER A 21 -12.331 -2.919 1.604 1.00 0.00 C ATOM 263 O SER A 21 -12.352 -2.811 0.392 1.00 0.00 O ATOM 264 CB SER A 21 -13.827 -1.349 2.822 1.00 0.00 C ATOM 265 OG SER A 21 -14.570 -2.023 1.817 1.00 0.00 O ATOM 0 H SER A 21 -12.344 0.261 1.624 1.00 0.00 H new ATOM 0 HA SER A 21 -11.830 -1.905 3.424 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.107 -1.689 3.819 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.000 -0.273 2.792 1.00 0.00 H new ATOM 0 HG SER A 21 -15.527 -1.856 1.950 1.00 0.00 H new ATOM 271 N GLY A 22 -12.277 -4.066 2.217 1.00 0.00 N ATOM 272 CA GLY A 22 -12.235 -5.314 1.424 1.00 0.00 C ATOM 273 C GLY A 22 -10.790 -5.706 1.065 1.00 0.00 C ATOM 274 O GLY A 22 -10.539 -6.826 0.665 1.00 0.00 O ATOM 0 H GLY A 22 -12.260 -4.189 3.229 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.702 -6.121 1.988 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.816 -5.186 0.511 1.00 0.00 H new ATOM 278 N THR A 23 -9.876 -4.774 1.220 1.00 0.00 N ATOM 279 CA THR A 23 -8.446 -5.078 0.885 1.00 0.00 C ATOM 280 C THR A 23 -7.568 -5.029 2.134 1.00 0.00 C ATOM 281 O THR A 23 -8.049 -4.858 3.237 1.00 0.00 O ATOM 282 CB THR A 23 -7.936 -4.032 -0.113 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.650 -2.848 0.208 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.344 -4.374 -1.540 1.00 0.00 C ATOM 0 H THR A 23 -10.055 -3.829 1.559 1.00 0.00 H new ATOM 0 HA THR A 23 -8.396 -6.080 0.459 1.00 0.00 H new ATOM 0 HB THR A 23 -6.850 -3.960 -0.054 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.559 -2.660 1.166 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.965 -3.611 -2.220 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.928 -5.343 -1.815 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.431 -4.413 -1.608 1.00 0.00 H new ATOM 292 N THR A 24 -6.292 -5.185 1.921 1.00 0.00 N ATOM 293 CA THR A 24 -5.335 -5.148 3.061 1.00 0.00 C ATOM 294 C THR A 24 -3.980 -4.637 2.574 1.00 0.00 C ATOM 295 O THR A 24 -3.713 -4.629 1.389 1.00 0.00 O ATOM 296 CB THR A 24 -5.173 -6.561 3.628 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.591 -7.428 2.579 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.145 -6.816 4.776 1.00 0.00 C ATOM 0 H THR A 24 -5.870 -5.337 1.005 1.00 0.00 H new ATOM 0 HA THR A 24 -5.715 -4.482 3.836 1.00 0.00 H new ATOM 0 HB THR A 24 -4.151 -6.706 3.978 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.512 -8.359 2.873 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.003 -7.828 5.155 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.959 -6.100 5.576 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.168 -6.703 4.418 1.00 0.00 H new ATOM 306 N CYS A 25 -3.150 -4.214 3.488 1.00 0.00 N ATOM 307 CA CYS A 25 -1.812 -3.694 3.068 1.00 0.00 C ATOM 308 C CYS A 25 -0.770 -4.817 3.087 1.00 0.00 C ATOM 309 O CYS A 25 -0.578 -5.473 4.094 1.00 0.00 O ATOM 310 CB CYS A 25 -1.381 -2.578 4.024 1.00 0.00 C ATOM 311 SG CYS A 25 0.031 -1.546 3.527 1.00 0.00 S ATOM 0 H CYS A 25 -3.333 -4.204 4.491 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.886 -3.305 2.053 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.237 -1.922 4.184 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.144 -3.032 4.986 1.00 0.00 H new ATOM 316 N GLN A 26 -0.122 -5.010 1.962 1.00 0.00 N ATOM 317 CA GLN A 26 0.917 -6.084 1.868 1.00 0.00 C ATOM 318 C GLN A 26 2.253 -5.508 1.381 1.00 0.00 C ATOM 319 O GLN A 26 2.319 -4.823 0.369 1.00 0.00 O ATOM 320 CB GLN A 26 0.432 -7.158 0.881 1.00 0.00 C ATOM 321 CG GLN A 26 -0.812 -7.863 1.448 1.00 0.00 C ATOM 322 CD GLN A 26 -2.066 -7.129 0.978 1.00 0.00 C ATOM 323 OE1 GLN A 26 -2.003 -6.008 0.522 1.00 0.00 O ATOM 324 NE2 GLN A 26 -3.223 -7.725 1.074 1.00 0.00 N ATOM 0 H GLN A 26 -0.267 -4.472 1.108 1.00 0.00 H new ATOM 0 HA GLN A 26 1.070 -6.518 2.856 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.196 -6.702 -0.080 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.224 -7.885 0.703 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.839 -8.901 1.117 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.772 -7.877 2.537 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.280 -8.669 1.457 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.070 -7.247 0.766 1.00 0.00 H new ATOM 333 N VAL A 27 3.290 -5.804 2.118 1.00 0.00 N ATOM 334 CA VAL A 27 4.642 -5.298 1.747 1.00 0.00 C ATOM 335 C VAL A 27 5.098 -5.890 0.414 1.00 0.00 C ATOM 336 O VAL A 27 4.843 -7.043 0.128 1.00 0.00 O ATOM 337 CB VAL A 27 5.634 -5.717 2.839 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.007 -5.104 2.548 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.136 -5.213 4.194 1.00 0.00 C ATOM 0 H VAL A 27 3.258 -6.375 2.962 1.00 0.00 H new ATOM 0 HA VAL A 27 4.601 -4.213 1.651 1.00 0.00 H new ATOM 0 HB VAL A 27 5.716 -6.804 2.856 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.711 -5.403 3.325 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.364 -5.455 1.580 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.924 -4.017 2.532 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.839 -5.509 4.973 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.056 -4.126 4.171 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.157 -5.644 4.405 1.00 0.00 H new ATOM 349 N LEU A 28 5.762 -5.081 -0.374 1.00 0.00 N ATOM 350 CA LEU A 28 6.270 -5.576 -1.686 1.00 0.00 C ATOM 351 C LEU A 28 7.798 -5.698 -1.574 1.00 0.00 C ATOM 352 O LEU A 28 8.370 -6.748 -1.793 1.00 0.00 O ATOM 353 CB LEU A 28 5.920 -4.536 -2.782 1.00 0.00 C ATOM 354 CG LEU A 28 5.845 -5.163 -4.200 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.846 -6.265 -4.401 1.00 0.00 C ATOM 356 CD2 LEU A 28 4.452 -5.674 -4.458 1.00 0.00 C ATOM 0 H LEU A 28 5.972 -4.105 -0.165 1.00 0.00 H new ATOM 0 HA LEU A 28 5.824 -6.537 -1.942 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.963 -4.071 -2.544 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.669 -3.744 -2.778 1.00 0.00 H new ATOM 0 HG LEU A 28 6.092 -4.378 -4.914 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.748 -6.666 -5.410 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.853 -5.871 -4.263 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.664 -7.058 -3.676 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.404 -6.113 -5.454 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.199 -6.431 -3.715 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.743 -4.848 -4.391 1.00 0.00 H new ATOM 368 N ASN A 29 8.412 -4.593 -1.233 1.00 0.00 N ATOM 369 CA ASN A 29 9.898 -4.556 -1.073 1.00 0.00 C ATOM 370 C ASN A 29 10.252 -3.289 -0.223 1.00 0.00 C ATOM 371 O ASN A 29 9.379 -2.487 0.035 1.00 0.00 O ATOM 372 CB ASN A 29 10.522 -4.530 -2.478 1.00 0.00 C ATOM 373 CG ASN A 29 10.017 -3.313 -3.248 1.00 0.00 C ATOM 374 OD1 ASN A 29 10.512 -2.215 -3.100 1.00 0.00 O ATOM 375 ND2 ASN A 29 9.030 -3.470 -4.088 1.00 0.00 N ATOM 0 H ASN A 29 7.942 -3.705 -1.057 1.00 0.00 H new ATOM 0 HA ASN A 29 10.292 -5.429 -0.552 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.609 -4.498 -2.402 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.267 -5.443 -3.016 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.678 -2.672 -4.616 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.611 -4.391 -4.216 1.00 0.00 H new ATOM 382 N PRO A 30 11.513 -3.114 0.203 1.00 0.00 N ATOM 383 CA PRO A 30 11.863 -1.967 1.065 1.00 0.00 C ATOM 384 C PRO A 30 11.742 -0.620 0.341 1.00 0.00 C ATOM 385 O PRO A 30 12.379 0.345 0.715 1.00 0.00 O ATOM 386 CB PRO A 30 13.322 -2.219 1.482 1.00 0.00 C ATOM 387 CG PRO A 30 13.723 -3.613 0.910 1.00 0.00 C ATOM 388 CD PRO A 30 12.655 -3.990 -0.123 1.00 0.00 C ATOM 0 HA PRO A 30 11.180 -1.900 1.912 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.975 -1.439 1.091 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.421 -2.204 2.567 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.710 -3.573 0.449 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.773 -4.358 1.705 1.00 0.00 H new ATOM 0 HD2 PRO A 30 13.008 -3.822 -1.141 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.383 -5.043 -0.049 1.00 0.00 H new ATOM 396 N TYR A 31 10.930 -0.583 -0.677 1.00 0.00 N ATOM 397 CA TYR A 31 10.736 0.692 -1.413 1.00 0.00 C ATOM 398 C TYR A 31 9.330 0.741 -2.013 1.00 0.00 C ATOM 399 O TYR A 31 9.043 1.565 -2.856 1.00 0.00 O ATOM 400 CB TYR A 31 11.766 0.779 -2.534 1.00 0.00 C ATOM 401 CG TYR A 31 13.135 1.137 -1.950 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.510 2.457 -1.801 1.00 0.00 C ATOM 403 CD2 TYR A 31 14.011 0.145 -1.562 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.745 2.782 -1.276 1.00 0.00 C ATOM 405 CE2 TYR A 31 15.247 0.469 -1.037 1.00 0.00 C ATOM 406 CZ TYR A 31 15.623 1.791 -0.889 1.00 0.00 C ATOM 407 OH TYR A 31 16.858 2.113 -0.364 1.00 0.00 O ATOM 0 H TYR A 31 10.395 -1.377 -1.029 1.00 0.00 H new ATOM 0 HA TYR A 31 10.859 1.529 -0.726 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.823 -0.172 -3.063 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.463 1.531 -3.262 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.831 3.243 -2.098 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.729 -0.892 -1.669 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.026 3.819 -1.168 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.925 -0.317 -0.740 1.00 0.00 H new ATOM 0 HH TYR A 31 17.345 1.291 -0.145 1.00 0.00 H new ATOM 417 N TYR A 32 8.479 -0.146 -1.558 1.00 0.00 N ATOM 418 CA TYR A 32 7.092 -0.175 -2.104 1.00 0.00 C ATOM 419 C TYR A 32 6.242 -1.206 -1.353 1.00 0.00 C ATOM 420 O TYR A 32 6.699 -2.291 -1.071 1.00 0.00 O ATOM 421 CB TYR A 32 7.182 -0.576 -3.590 1.00 0.00 C ATOM 422 CG TYR A 32 5.796 -0.890 -4.199 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.663 -0.159 -3.873 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.671 -1.925 -5.104 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.442 -0.468 -4.447 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.452 -2.227 -5.672 1.00 0.00 C ATOM 427 CZ TYR A 32 3.332 -1.501 -5.351 1.00 0.00 C ATOM 428 OH TYR A 32 2.117 -1.789 -5.943 1.00 0.00 O ATOM 0 H TYR A 32 8.684 -0.842 -0.841 1.00 0.00 H new ATOM 0 HA TYR A 32 6.627 0.804 -1.989 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.650 0.231 -4.154 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.826 -1.449 -3.690 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.734 0.656 -3.167 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.541 -2.507 -5.371 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.567 0.107 -4.183 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.377 -3.042 -6.376 1.00 0.00 H new ATOM 0 HH TYR A 32 2.260 -2.373 -6.717 1.00 0.00 H new ATOM 438 N SER A 33 5.046 -0.825 -1.000 1.00 0.00 N ATOM 439 CA SER A 33 4.133 -1.792 -0.324 1.00 0.00 C ATOM 440 C SER A 33 2.781 -1.720 -0.990 1.00 0.00 C ATOM 441 O SER A 33 2.093 -0.712 -0.888 1.00 0.00 O ATOM 442 CB SER A 33 3.967 -1.442 1.128 1.00 0.00 C ATOM 443 OG SER A 33 5.292 -1.343 1.629 1.00 0.00 O ATOM 0 H SER A 33 4.662 0.108 -1.149 1.00 0.00 H new ATOM 0 HA SER A 33 4.558 -2.793 -0.401 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.427 -0.503 1.250 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.400 -2.207 1.657 1.00 0.00 H new ATOM 0 HG SER A 33 5.265 -1.113 2.581 1.00 0.00 H new ATOM 449 N GLN A 34 2.410 -2.797 -1.624 1.00 0.00 N ATOM 450 CA GLN A 34 1.109 -2.799 -2.377 1.00 0.00 C ATOM 451 C GLN A 34 -0.078 -3.266 -1.522 1.00 0.00 C ATOM 452 O GLN A 34 0.084 -3.976 -0.548 1.00 0.00 O ATOM 453 CB GLN A 34 1.259 -3.736 -3.577 1.00 0.00 C ATOM 454 CG GLN A 34 0.040 -3.588 -4.492 1.00 0.00 C ATOM 455 CD GLN A 34 0.270 -4.387 -5.775 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.636 -5.546 -5.740 1.00 0.00 O ATOM 457 NE2 GLN A 34 0.066 -3.807 -6.928 1.00 0.00 N ATOM 0 H GLN A 34 2.938 -3.669 -1.658 1.00 0.00 H new ATOM 0 HA GLN A 34 0.896 -1.775 -2.683 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.171 -3.499 -4.126 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.350 -4.768 -3.238 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.856 -3.945 -3.984 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.125 -2.537 -4.729 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.241 -2.835 -6.963 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.214 -4.326 -7.793 1.00 0.00 H new ATOM 466 N CYS A 35 -1.257 -2.839 -1.926 1.00 0.00 N ATOM 467 CA CYS A 35 -2.501 -3.239 -1.196 1.00 0.00 C ATOM 468 C CYS A 35 -3.253 -4.314 -1.989 1.00 0.00 C ATOM 469 O CYS A 35 -3.476 -4.161 -3.169 1.00 0.00 O ATOM 470 CB CYS A 35 -3.414 -2.017 -1.071 1.00 0.00 C ATOM 471 SG CYS A 35 -3.141 -0.900 0.318 1.00 0.00 S ATOM 0 H CYS A 35 -1.407 -2.231 -2.731 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.229 -3.626 -0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.324 -1.437 -1.989 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.443 -2.372 -1.018 1.00 0.00 H new ATOM 476 N LEU A 36 -3.632 -5.377 -1.324 1.00 0.00 N ATOM 477 CA LEU A 36 -4.378 -6.463 -2.036 1.00 0.00 C ATOM 478 C LEU A 36 -5.467 -7.031 -1.123 1.00 0.00 C ATOM 479 O LEU A 36 -6.178 -6.218 -0.556 1.00 0.00 O ATOM 480 CB LEU A 36 -3.413 -7.600 -2.428 1.00 0.00 C ATOM 481 CG LEU A 36 -2.277 -7.073 -3.332 1.00 0.00 C ATOM 482 CD1 LEU A 36 -1.248 -8.187 -3.518 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.830 -6.670 -4.718 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.525 -8.247 -1.044 1.00 0.00 O ATOM 0 H LEU A 36 -3.461 -5.540 -0.332 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.831 -6.042 -2.934 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.989 -8.049 -1.529 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.962 -8.385 -2.948 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.824 -6.199 -2.864 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.438 -7.831 -4.155 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.846 -8.477 -2.547 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.725 -9.049 -3.985 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.016 -6.301 -5.341 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.287 -7.538 -5.194 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.578 -5.887 -4.597 1.00 0.00 H new TER 496 LEU A 36