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 150:sc= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Set 2.1: A 4 HIS : no HD1:sc= -11.2! C(o=-11!,f=-8.2!) USER MOD Set 2.2: A 5 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 2 GLN : amide:sc= -0.134 K(o=-0.036,f=-2.1!) USER MOD Set 3.2: A 13 TYR OH : rot 163:sc= 0.0981 USER MOD Single : A 1 THR N :NH3+ -122:sc= 0.797 (180deg=0.00714) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.232 USER MOD Single : A 3 SER OG : rot 180:sc= 0.00531 USER MOD Single : A 7 GLN : amide:sc= 1.02 K(o=1,f=-2.2!) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0158 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 54:sc= 0.9 USER MOD Single : A 24 THR OG1 : rot 68:sc= 1.31 USER MOD Single : A 26 GLN : amide:sc= -1.16 K(o=-1.2,f=-3.2!) USER MOD Single : A 29 ASN : amide:sc= -9.64! C(o=-9.6!,f=-3.8!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 150:sc= -1.95! USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.328 7.489 1.622 1.00 0.00 N ATOM 2 CA THR A 1 -8.039 6.027 1.674 1.00 0.00 C ATOM 3 C THR A 1 -7.313 5.601 0.403 1.00 0.00 C ATOM 4 O THR A 1 -7.371 6.277 -0.604 1.00 0.00 O ATOM 5 CB THR A 1 -9.333 5.231 1.782 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.372 6.200 1.691 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.480 4.598 3.158 1.00 0.00 C ATOM 0 H1 THR A 1 -7.891 7.959 2.441 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.938 7.889 0.745 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.357 7.641 1.644 1.00 0.00 H new ATOM 0 HA THR A 1 -7.418 5.832 2.548 1.00 0.00 H new ATOM 0 HB THR A 1 -9.356 4.452 1.020 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.242 5.753 1.752 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.414 4.037 3.203 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.643 3.924 3.340 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.489 5.379 3.919 1.00 0.00 H new ATOM 17 N GLN A 2 -6.643 4.483 0.471 1.00 0.00 N ATOM 18 CA GLN A 2 -5.928 3.999 -0.734 1.00 0.00 C ATOM 19 C GLN A 2 -6.853 3.074 -1.517 1.00 0.00 C ATOM 20 O GLN A 2 -7.800 2.556 -0.969 1.00 0.00 O ATOM 21 CB GLN A 2 -4.681 3.226 -0.294 1.00 0.00 C ATOM 22 CG GLN A 2 -3.670 3.197 -1.437 1.00 0.00 C ATOM 23 CD GLN A 2 -2.961 4.548 -1.525 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.888 5.289 -0.565 1.00 0.00 O ATOM 25 NE2 GLN A 2 -2.427 4.905 -2.661 1.00 0.00 N ATOM 0 H GLN A 2 -6.562 3.893 1.299 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.634 4.840 -1.362 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.239 3.697 0.584 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.952 2.210 -0.008 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.942 2.402 -1.273 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.175 2.977 -2.378 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.486 4.286 -3.469 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.950 5.803 -2.741 1.00 0.00 H new ATOM 34 N SER A 3 -6.575 2.891 -2.781 1.00 0.00 N ATOM 35 CA SER A 3 -7.450 1.997 -3.597 1.00 0.00 C ATOM 36 C SER A 3 -6.824 0.610 -3.741 1.00 0.00 C ATOM 37 O SER A 3 -5.691 0.390 -3.360 1.00 0.00 O ATOM 38 CB SER A 3 -7.650 2.607 -4.973 1.00 0.00 C ATOM 39 OG SER A 3 -7.146 3.929 -4.852 1.00 0.00 O ATOM 0 H SER A 3 -5.792 3.315 -3.279 1.00 0.00 H new ATOM 0 HA SER A 3 -8.410 1.894 -3.092 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.113 2.046 -5.738 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.702 2.608 -5.258 1.00 0.00 H new ATOM 0 HG SER A 3 -7.239 4.394 -5.710 1.00 0.00 H new ATOM 45 N HIS A 4 -7.581 -0.297 -4.294 1.00 0.00 N ATOM 46 CA HIS A 4 -7.067 -1.682 -4.470 1.00 0.00 C ATOM 47 C HIS A 4 -5.759 -1.627 -5.289 1.00 0.00 C ATOM 48 O HIS A 4 -5.517 -0.667 -5.995 1.00 0.00 O ATOM 49 CB HIS A 4 -8.146 -2.489 -5.213 1.00 0.00 C ATOM 50 CG HIS A 4 -7.816 -3.991 -5.223 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.382 -4.830 -5.964 1.00 0.00 N ATOM 52 CD2 HIS A 4 -6.955 -4.734 -4.429 1.00 0.00 C ATOM 53 CE1 HIS A 4 -7.975 -6.014 -5.723 1.00 0.00 C ATOM 54 NE2 HIS A 4 -7.062 -6.046 -4.760 1.00 0.00 N ATOM 0 H HIS A 4 -8.531 -0.139 -4.631 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.853 -2.155 -3.512 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.113 -2.331 -4.737 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.232 -2.127 -6.238 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.303 -4.332 -3.668 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.332 -6.891 -6.243 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.569 -6.849 -4.370 1.00 0.00 H new ATOM 62 N TYR A 5 -4.943 -2.643 -5.180 1.00 0.00 N ATOM 63 CA TYR A 5 -3.645 -2.615 -5.927 1.00 0.00 C ATOM 64 C TYR A 5 -2.946 -1.279 -5.683 1.00 0.00 C ATOM 65 O TYR A 5 -2.062 -0.891 -6.423 1.00 0.00 O ATOM 66 CB TYR A 5 -3.896 -2.766 -7.429 1.00 0.00 C ATOM 67 CG TYR A 5 -4.691 -4.032 -7.704 1.00 0.00 C ATOM 68 CD1 TYR A 5 -4.055 -5.251 -7.767 1.00 0.00 C ATOM 69 CD2 TYR A 5 -6.051 -3.976 -7.898 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.769 -6.403 -8.019 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.768 -5.126 -8.152 1.00 0.00 C ATOM 72 CZ TYR A 5 -6.134 -6.349 -8.213 1.00 0.00 C ATOM 73 OH TYR A 5 -6.854 -7.498 -8.465 1.00 0.00 O ATOM 0 H TYR A 5 -5.112 -3.477 -4.618 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.022 -3.438 -5.576 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.439 -1.898 -7.803 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.946 -2.802 -7.962 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.987 -5.305 -7.618 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.561 -3.025 -7.851 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.257 -7.353 -8.065 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.836 -5.068 -8.305 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.801 -7.273 -8.575 1.00 0.00 H new ATOM 83 N GLY A 6 -3.359 -0.600 -4.647 1.00 0.00 N ATOM 84 CA GLY A 6 -2.752 0.713 -4.347 1.00 0.00 C ATOM 85 C GLY A 6 -1.529 0.581 -3.427 1.00 0.00 C ATOM 86 O GLY A 6 -1.417 -0.356 -2.659 1.00 0.00 O ATOM 0 H GLY A 6 -4.089 -0.903 -4.002 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.456 1.197 -5.278 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.494 1.357 -3.875 1.00 0.00 H new ATOM 90 N GLN A 7 -0.645 1.533 -3.532 1.00 0.00 N ATOM 91 CA GLN A 7 0.583 1.511 -2.689 1.00 0.00 C ATOM 92 C GLN A 7 0.289 2.031 -1.274 1.00 0.00 C ATOM 93 O GLN A 7 0.034 3.205 -1.094 1.00 0.00 O ATOM 94 CB GLN A 7 1.616 2.415 -3.343 1.00 0.00 C ATOM 95 CG GLN A 7 2.816 2.540 -2.414 1.00 0.00 C ATOM 96 CD GLN A 7 4.082 2.764 -3.237 1.00 0.00 C ATOM 97 OE1 GLN A 7 4.036 2.969 -4.433 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.227 2.734 -2.631 1.00 0.00 N ATOM 0 H GLN A 7 -0.720 2.328 -4.167 1.00 0.00 H new ATOM 0 HA GLN A 7 0.947 0.487 -2.608 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.924 2.003 -4.304 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.187 3.398 -3.540 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.668 3.370 -1.723 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.917 1.637 -1.811 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.268 2.562 -1.626 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.087 2.882 -3.159 1.00 0.00 H new ATOM 107 N CYS A 8 0.330 1.152 -0.292 1.00 0.00 N ATOM 108 CA CYS A 8 0.068 1.609 1.091 1.00 0.00 C ATOM 109 C CYS A 8 1.375 1.928 1.806 1.00 0.00 C ATOM 110 O CYS A 8 1.374 2.566 2.834 1.00 0.00 O ATOM 111 CB CYS A 8 -0.646 0.510 1.868 1.00 0.00 C ATOM 112 SG CYS A 8 -0.222 -1.214 1.514 1.00 0.00 S ATOM 0 H CYS A 8 0.531 0.158 -0.398 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.550 2.505 1.042 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.467 0.684 2.929 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.717 0.629 1.702 1.00 0.00 H new ATOM 117 N GLY A 9 2.466 1.475 1.262 1.00 0.00 N ATOM 118 CA GLY A 9 3.760 1.758 1.932 1.00 0.00 C ATOM 119 C GLY A 9 4.937 1.753 0.944 1.00 0.00 C ATOM 120 O GLY A 9 4.761 1.589 -0.246 1.00 0.00 O ATOM 0 H GLY A 9 2.519 0.932 0.400 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.707 2.728 2.427 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.936 1.013 2.708 1.00 0.00 H new ATOM 124 N GLY A 10 6.111 1.924 1.484 1.00 0.00 N ATOM 125 CA GLY A 10 7.324 1.961 0.641 1.00 0.00 C ATOM 126 C GLY A 10 8.159 3.195 1.003 1.00 0.00 C ATOM 127 O GLY A 10 7.618 4.238 1.303 1.00 0.00 O ATOM 0 H GLY A 10 6.277 2.040 2.484 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.911 1.055 0.790 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.047 1.992 -0.413 1.00 0.00 H new ATOM 131 N ILE A 11 9.452 3.061 0.980 1.00 0.00 N ATOM 132 CA ILE A 11 10.285 4.239 1.339 1.00 0.00 C ATOM 133 C ILE A 11 10.056 5.368 0.344 1.00 0.00 C ATOM 134 O ILE A 11 9.894 5.146 -0.839 1.00 0.00 O ATOM 135 CB ILE A 11 11.757 3.845 1.353 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.997 2.944 2.573 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.618 5.117 1.467 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.427 2.414 2.549 1.00 0.00 C ATOM 0 H ILE A 11 9.959 2.211 0.735 1.00 0.00 H new ATOM 0 HA ILE A 11 9.999 4.586 2.332 1.00 0.00 H new ATOM 0 HB ILE A 11 12.024 3.315 0.438 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.822 3.505 3.491 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.291 2.113 2.568 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.673 4.843 1.478 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.421 5.767 0.615 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.371 5.642 2.389 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.593 1.775 3.416 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.586 1.837 1.638 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.126 3.250 2.575 1.00 0.00 H new ATOM 150 N GLY A 12 10.053 6.558 0.853 1.00 0.00 N ATOM 151 CA GLY A 12 9.820 7.734 -0.025 1.00 0.00 C ATOM 152 C GLY A 12 8.318 7.935 -0.314 1.00 0.00 C ATOM 153 O GLY A 12 7.932 8.910 -0.930 1.00 0.00 O ATOM 0 H GLY A 12 10.201 6.772 1.839 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.223 8.629 0.449 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.358 7.601 -0.964 1.00 0.00 H new ATOM 157 N TYR A 13 7.505 7.010 0.134 1.00 0.00 N ATOM 158 CA TYR A 13 6.036 7.144 -0.112 1.00 0.00 C ATOM 159 C TYR A 13 5.387 8.010 0.973 1.00 0.00 C ATOM 160 O TYR A 13 5.246 7.589 2.104 1.00 0.00 O ATOM 161 CB TYR A 13 5.409 5.745 -0.098 1.00 0.00 C ATOM 162 CG TYR A 13 3.896 5.836 -0.355 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.406 6.401 -1.520 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.996 5.349 0.577 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.047 6.475 -1.743 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.646 5.422 0.347 1.00 0.00 C ATOM 167 CZ TYR A 13 1.157 5.986 -0.812 1.00 0.00 C ATOM 168 OH TYR A 13 -0.202 6.059 -1.036 1.00 0.00 O ATOM 0 H TYR A 13 7.790 6.179 0.652 1.00 0.00 H new ATOM 0 HA TYR A 13 5.872 7.623 -1.077 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.877 5.122 -0.860 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.593 5.266 0.864 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.093 6.786 -2.259 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.360 4.908 1.493 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.677 6.920 -2.655 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.958 5.033 1.083 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.667 5.442 -0.433 1.00 0.00 H new ATOM 178 N SER A 14 5.002 9.202 0.601 1.00 0.00 N ATOM 179 CA SER A 14 4.368 10.121 1.595 1.00 0.00 C ATOM 180 C SER A 14 2.847 10.154 1.420 1.00 0.00 C ATOM 181 O SER A 14 2.251 11.213 1.406 1.00 0.00 O ATOM 182 CB SER A 14 4.923 11.531 1.382 1.00 0.00 C ATOM 183 OG SER A 14 4.696 11.787 0.003 1.00 0.00 O ATOM 0 H SER A 14 5.098 9.579 -0.342 1.00 0.00 H new ATOM 0 HA SER A 14 4.594 9.762 2.599 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.413 12.260 2.012 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.984 11.584 1.628 1.00 0.00 H new ATOM 0 HG SER A 14 5.025 12.682 -0.222 1.00 0.00 H new ATOM 189 N GLY A 15 2.256 8.988 1.295 1.00 0.00 N ATOM 190 CA GLY A 15 0.773 8.913 1.129 1.00 0.00 C ATOM 191 C GLY A 15 0.149 8.045 2.234 1.00 0.00 C ATOM 192 O GLY A 15 0.843 7.330 2.925 1.00 0.00 O ATOM 0 H GLY A 15 2.737 8.089 1.301 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.347 9.916 1.162 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.532 8.496 0.151 1.00 0.00 H new ATOM 196 N PRO A 16 -1.161 8.127 2.375 1.00 0.00 N ATOM 197 CA PRO A 16 -1.865 7.340 3.382 1.00 0.00 C ATOM 198 C PRO A 16 -1.458 5.878 3.285 1.00 0.00 C ATOM 199 O PRO A 16 -0.933 5.458 2.283 1.00 0.00 O ATOM 200 CB PRO A 16 -3.355 7.509 3.057 1.00 0.00 C ATOM 201 CG PRO A 16 -3.456 8.587 1.941 1.00 0.00 C ATOM 202 CD PRO A 16 -2.017 8.971 1.536 1.00 0.00 C ATOM 0 HA PRO A 16 -1.633 7.667 4.396 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.786 6.566 2.722 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.911 7.817 3.943 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.006 8.200 1.083 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.999 9.461 2.300 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.840 8.786 0.476 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.825 10.029 1.711 1.00 0.00 H new ATOM 210 N THR A 17 -1.730 5.135 4.317 1.00 0.00 N ATOM 211 CA THR A 17 -1.325 3.693 4.314 1.00 0.00 C ATOM 212 C THR A 17 -2.514 2.771 4.596 1.00 0.00 C ATOM 213 O THR A 17 -2.380 1.565 4.563 1.00 0.00 O ATOM 214 CB THR A 17 -0.246 3.497 5.389 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.784 4.110 6.558 1.00 0.00 O ATOM 216 CG2 THR A 17 1.022 4.294 5.062 1.00 0.00 C ATOM 0 H THR A 17 -2.211 5.454 5.158 1.00 0.00 H new ATOM 0 HA THR A 17 -0.941 3.434 3.327 1.00 0.00 H new ATOM 0 HB THR A 17 0.002 2.440 5.480 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.146 4.023 7.296 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.765 4.133 5.843 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.424 3.962 4.105 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.780 5.355 5.005 1.00 0.00 H new ATOM 224 N VAL A 18 -3.653 3.345 4.866 1.00 0.00 N ATOM 225 CA VAL A 18 -4.848 2.486 5.117 1.00 0.00 C ATOM 226 C VAL A 18 -5.403 1.993 3.780 1.00 0.00 C ATOM 227 O VAL A 18 -5.732 2.782 2.919 1.00 0.00 O ATOM 228 CB VAL A 18 -5.920 3.300 5.846 1.00 0.00 C ATOM 229 CG1 VAL A 18 -6.991 2.346 6.381 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.281 4.044 7.020 1.00 0.00 C ATOM 0 H VAL A 18 -3.810 4.351 4.924 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.562 1.633 5.732 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.369 4.017 5.159 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.759 2.917 6.902 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.443 1.804 5.550 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.535 1.637 7.072 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.043 4.624 7.541 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.839 3.325 7.709 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.506 4.714 6.648 1.00 0.00 H new ATOM 240 N CYS A 19 -5.493 0.700 3.628 1.00 0.00 N ATOM 241 CA CYS A 19 -6.006 0.158 2.335 1.00 0.00 C ATOM 242 C CYS A 19 -7.525 0.284 2.251 1.00 0.00 C ATOM 243 O CYS A 19 -8.207 0.334 3.254 1.00 0.00 O ATOM 244 CB CYS A 19 -5.622 -1.306 2.214 1.00 0.00 C ATOM 245 SG CYS A 19 -3.886 -1.713 1.866 1.00 0.00 S ATOM 0 H CYS A 19 -5.239 0.004 4.329 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.563 0.734 1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.900 -1.801 3.145 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.232 -1.746 1.425 1.00 0.00 H new ATOM 250 N ALA A 20 -8.023 0.333 1.042 1.00 0.00 N ATOM 251 CA ALA A 20 -9.494 0.443 0.858 1.00 0.00 C ATOM 252 C ALA A 20 -10.189 -0.742 1.515 1.00 0.00 C ATOM 253 O ALA A 20 -9.564 -1.737 1.820 1.00 0.00 O ATOM 254 CB ALA A 20 -9.812 0.431 -0.644 1.00 0.00 C ATOM 0 H ALA A 20 -7.476 0.302 0.182 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.845 1.369 1.314 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.889 0.511 -0.788 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.317 1.273 -1.127 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.455 -0.500 -1.084 1.00 0.00 H new ATOM 260 N SER A 21 -11.467 -0.616 1.725 1.00 0.00 N ATOM 261 CA SER A 21 -12.207 -1.743 2.347 1.00 0.00 C ATOM 262 C SER A 21 -12.091 -2.983 1.462 1.00 0.00 C ATOM 263 O SER A 21 -11.861 -2.880 0.275 1.00 0.00 O ATOM 264 CB SER A 21 -13.679 -1.358 2.486 1.00 0.00 C ATOM 265 OG SER A 21 -13.690 -0.379 3.514 1.00 0.00 O ATOM 0 H SER A 21 -12.025 0.207 1.496 1.00 0.00 H new ATOM 0 HA SER A 21 -11.786 -1.959 3.329 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.076 -0.959 1.552 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.292 -2.219 2.750 1.00 0.00 H new ATOM 0 HG SER A 21 -14.609 -0.074 3.666 1.00 0.00 H new ATOM 271 N GLY A 22 -12.242 -4.130 2.056 1.00 0.00 N ATOM 272 CA GLY A 22 -12.150 -5.377 1.262 1.00 0.00 C ATOM 273 C GLY A 22 -10.694 -5.704 0.896 1.00 0.00 C ATOM 274 O GLY A 22 -10.416 -6.753 0.348 1.00 0.00 O ATOM 0 H GLY A 22 -12.424 -4.256 3.052 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.578 -6.203 1.829 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.741 -5.275 0.352 1.00 0.00 H new ATOM 278 N THR A 23 -9.799 -4.793 1.203 1.00 0.00 N ATOM 279 CA THR A 23 -8.358 -5.031 0.879 1.00 0.00 C ATOM 280 C THR A 23 -7.466 -4.791 2.083 1.00 0.00 C ATOM 281 O THR A 23 -7.864 -4.176 3.054 1.00 0.00 O ATOM 282 CB THR A 23 -7.941 -4.089 -0.242 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.735 -2.919 -0.059 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.349 -4.654 -1.585 1.00 0.00 C ATOM 0 H THR A 23 -10.003 -3.904 1.659 1.00 0.00 H new ATOM 0 HA THR A 23 -8.245 -6.072 0.575 1.00 0.00 H new ATOM 0 HB THR A 23 -6.864 -3.921 -0.220 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.628 -2.591 0.858 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.044 -3.969 -2.376 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.866 -5.620 -1.735 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.431 -4.781 -1.613 1.00 0.00 H new ATOM 292 N THR A 24 -6.267 -5.288 1.978 1.00 0.00 N ATOM 293 CA THR A 24 -5.288 -5.128 3.090 1.00 0.00 C ATOM 294 C THR A 24 -3.947 -4.658 2.534 1.00 0.00 C ATOM 295 O THR A 24 -3.786 -4.533 1.339 1.00 0.00 O ATOM 296 CB THR A 24 -5.100 -6.479 3.781 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.433 -7.445 2.790 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.116 -6.679 4.897 1.00 0.00 C ATOM 0 H THR A 24 -5.920 -5.800 1.167 1.00 0.00 H new ATOM 0 HA THR A 24 -5.660 -4.391 3.801 1.00 0.00 H new ATOM 0 HB THR A 24 -4.092 -6.551 4.189 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.755 -7.435 2.082 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.954 -7.649 5.367 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.999 -5.891 5.641 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.124 -6.640 4.483 1.00 0.00 H new ATOM 306 N CYS A 25 -3.007 -4.411 3.408 1.00 0.00 N ATOM 307 CA CYS A 25 -1.671 -3.941 2.922 1.00 0.00 C ATOM 308 C CYS A 25 -0.692 -5.108 2.803 1.00 0.00 C ATOM 309 O CYS A 25 -0.685 -6.006 3.623 1.00 0.00 O ATOM 310 CB CYS A 25 -1.106 -2.906 3.887 1.00 0.00 C ATOM 311 SG CYS A 25 0.333 -1.955 3.318 1.00 0.00 S ATOM 0 H CYS A 25 -3.100 -4.511 4.419 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.805 -3.495 1.937 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.901 -2.203 4.135 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.832 -3.416 4.810 1.00 0.00 H new ATOM 316 N GLN A 26 0.111 -5.063 1.773 1.00 0.00 N ATOM 317 CA GLN A 26 1.113 -6.141 1.561 1.00 0.00 C ATOM 318 C GLN A 26 2.462 -5.523 1.174 1.00 0.00 C ATOM 319 O GLN A 26 2.606 -4.953 0.106 1.00 0.00 O ATOM 320 CB GLN A 26 0.619 -7.048 0.435 1.00 0.00 C ATOM 321 CG GLN A 26 -0.764 -7.595 0.812 1.00 0.00 C ATOM 322 CD GLN A 26 -1.007 -8.924 0.091 1.00 0.00 C ATOM 323 OE1 GLN A 26 -0.198 -9.379 -0.691 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.112 -9.577 0.327 1.00 0.00 N ATOM 0 H GLN A 26 0.114 -4.324 1.070 1.00 0.00 H new ATOM 0 HA GLN A 26 1.240 -6.719 2.477 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.563 -6.492 -0.501 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.319 -7.868 0.276 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.827 -7.738 1.891 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.537 -6.876 0.540 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.797 -9.201 0.983 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.291 -10.464 -0.144 1.00 0.00 H new ATOM 333 N VAL A 27 3.419 -5.647 2.052 1.00 0.00 N ATOM 334 CA VAL A 27 4.757 -5.057 1.776 1.00 0.00 C ATOM 335 C VAL A 27 5.524 -5.891 0.749 1.00 0.00 C ATOM 336 O VAL A 27 5.902 -7.013 1.018 1.00 0.00 O ATOM 337 CB VAL A 27 5.544 -5.017 3.088 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.669 -3.977 2.987 1.00 0.00 C ATOM 339 CG2 VAL A 27 4.600 -4.623 4.227 1.00 0.00 C ATOM 0 H VAL A 27 3.332 -6.130 2.946 1.00 0.00 H new ATOM 0 HA VAL A 27 4.629 -4.054 1.369 1.00 0.00 H new ATOM 0 HB VAL A 27 5.975 -5.999 3.282 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.227 -3.952 3.923 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.341 -4.246 2.172 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.239 -2.994 2.794 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.154 -4.593 5.165 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.176 -3.640 4.024 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.797 -5.356 4.304 1.00 0.00 H new ATOM 349 N LEU A 28 5.744 -5.323 -0.413 1.00 0.00 N ATOM 350 CA LEU A 28 6.492 -6.080 -1.454 1.00 0.00 C ATOM 351 C LEU A 28 7.984 -6.022 -1.112 1.00 0.00 C ATOM 352 O LEU A 28 8.642 -7.031 -0.963 1.00 0.00 O ATOM 353 CB LEU A 28 6.293 -5.415 -2.827 1.00 0.00 C ATOM 354 CG LEU A 28 6.481 -6.488 -3.942 1.00 0.00 C ATOM 355 CD1 LEU A 28 5.202 -7.321 -4.071 1.00 0.00 C ATOM 356 CD2 LEU A 28 6.729 -5.839 -5.304 1.00 0.00 C ATOM 0 H LEU A 28 5.443 -4.385 -0.678 1.00 0.00 H new ATOM 0 HA LEU A 28 6.132 -7.108 -1.486 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.298 -4.975 -2.892 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.009 -4.604 -2.960 1.00 0.00 H new ATOM 0 HG LEU A 28 7.337 -7.102 -3.662 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.334 -8.071 -4.851 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.993 -7.816 -3.123 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.368 -6.669 -4.332 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.856 -6.615 -6.059 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.878 -5.211 -5.568 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.630 -5.228 -5.257 1.00 0.00 H new ATOM 368 N ASN A 29 8.473 -4.815 -1.000 1.00 0.00 N ATOM 369 CA ASN A 29 9.908 -4.607 -0.656 1.00 0.00 C ATOM 370 C ASN A 29 10.024 -3.266 0.125 1.00 0.00 C ATOM 371 O ASN A 29 9.043 -2.559 0.250 1.00 0.00 O ATOM 372 CB ASN A 29 10.721 -4.555 -1.958 1.00 0.00 C ATOM 373 CG ASN A 29 10.196 -5.610 -2.940 1.00 0.00 C ATOM 374 OD1 ASN A 29 10.745 -6.686 -3.053 1.00 0.00 O ATOM 375 ND2 ASN A 29 9.147 -5.354 -3.669 1.00 0.00 N ATOM 0 H ASN A 29 7.935 -3.959 -1.133 1.00 0.00 H new ATOM 0 HA ASN A 29 10.293 -5.418 -0.038 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.649 -3.563 -2.403 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.775 -4.734 -1.747 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.798 -6.054 -4.324 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.675 -4.454 -3.585 1.00 0.00 H new ATOM 382 N PRO A 30 11.209 -2.922 0.645 1.00 0.00 N ATOM 383 CA PRO A 30 11.354 -1.677 1.409 1.00 0.00 C ATOM 384 C PRO A 30 11.270 -0.449 0.493 1.00 0.00 C ATOM 385 O PRO A 30 11.777 0.607 0.815 1.00 0.00 O ATOM 386 CB PRO A 30 12.754 -1.763 2.044 1.00 0.00 C ATOM 387 CG PRO A 30 13.340 -3.154 1.664 1.00 0.00 C ATOM 388 CD PRO A 30 12.447 -3.718 0.547 1.00 0.00 C ATOM 0 HA PRO A 30 10.561 -1.568 2.149 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.394 -0.961 1.676 1.00 0.00 H new ATOM 0 HB3 PRO A 30 12.694 -1.652 3.127 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.372 -3.060 1.325 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.348 -3.820 2.527 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.915 -3.610 -0.431 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.251 -4.781 0.691 1.00 0.00 H new ATOM 396 N TYR A 31 10.637 -0.622 -0.632 1.00 0.00 N ATOM 397 CA TYR A 31 10.485 0.512 -1.578 1.00 0.00 C ATOM 398 C TYR A 31 9.127 0.419 -2.273 1.00 0.00 C ATOM 399 O TYR A 31 8.844 1.163 -3.192 1.00 0.00 O ATOM 400 CB TYR A 31 11.595 0.431 -2.627 1.00 0.00 C ATOM 401 CG TYR A 31 12.952 0.672 -1.958 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.373 1.952 -1.660 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.774 -0.393 -1.643 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.598 2.165 -1.060 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.997 -0.179 -1.041 1.00 0.00 C ATOM 406 CZ TYR A 31 15.418 1.100 -0.745 1.00 0.00 C ATOM 407 OH TYR A 31 16.643 1.314 -0.145 1.00 0.00 O ATOM 0 H TYR A 31 10.219 -1.501 -0.936 1.00 0.00 H new ATOM 0 HA TYR A 31 10.550 1.456 -1.037 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.584 -0.547 -3.108 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.426 1.172 -3.408 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.739 2.794 -1.898 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.457 -1.400 -1.870 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.917 3.172 -0.835 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.630 -1.020 -0.800 1.00 0.00 H new ATOM 0 HH TYR A 31 17.088 0.454 0.007 1.00 0.00 H new ATOM 417 N TYR A 32 8.310 -0.496 -1.813 1.00 0.00 N ATOM 418 CA TYR A 32 6.969 -0.665 -2.435 1.00 0.00 C ATOM 419 C TYR A 32 6.091 -1.587 -1.602 1.00 0.00 C ATOM 420 O TYR A 32 6.515 -2.652 -1.195 1.00 0.00 O ATOM 421 CB TYR A 32 7.134 -1.327 -3.795 1.00 0.00 C ATOM 422 CG TYR A 32 5.760 -1.493 -4.450 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.970 -0.409 -4.768 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.305 -2.736 -4.726 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.733 -0.605 -5.359 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.105 -2.948 -5.294 1.00 0.00 C ATOM 427 CZ TYR A 32 3.289 -1.888 -5.627 1.00 0.00 C ATOM 428 OH TYR A 32 2.059 -2.100 -6.216 1.00 0.00 O ATOM 0 H TYR A 32 8.515 -1.127 -1.039 1.00 0.00 H new ATOM 0 HA TYR A 32 6.509 0.320 -2.511 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.781 -0.722 -4.430 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.615 -2.298 -3.683 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.315 0.592 -4.556 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.925 -3.586 -4.482 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.115 0.244 -5.611 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.777 -3.958 -5.491 1.00 0.00 H new ATOM 0 HH TYR A 32 2.090 -2.920 -6.751 1.00 0.00 H new ATOM 438 N SER A 33 4.891 -1.161 -1.362 1.00 0.00 N ATOM 439 CA SER A 33 3.948 -2.022 -0.613 1.00 0.00 C ATOM 440 C SER A 33 2.570 -1.883 -1.215 1.00 0.00 C ATOM 441 O SER A 33 1.916 -0.870 -1.052 1.00 0.00 O ATOM 442 CB SER A 33 3.893 -1.610 0.823 1.00 0.00 C ATOM 443 OG SER A 33 5.217 -1.809 1.302 1.00 0.00 O ATOM 0 H SER A 33 4.522 -0.255 -1.651 1.00 0.00 H new ATOM 0 HA SER A 33 4.288 -3.056 -0.674 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.586 -0.569 0.926 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.175 -2.211 1.381 1.00 0.00 H new ATOM 0 HG SER A 33 5.407 -1.164 2.015 1.00 0.00 H new ATOM 449 N GLN A 34 2.154 -2.919 -1.867 1.00 0.00 N ATOM 450 CA GLN A 34 0.824 -2.886 -2.566 1.00 0.00 C ATOM 451 C GLN A 34 -0.346 -3.248 -1.635 1.00 0.00 C ATOM 452 O GLN A 34 -0.168 -3.898 -0.622 1.00 0.00 O ATOM 453 CB GLN A 34 0.882 -3.888 -3.720 1.00 0.00 C ATOM 454 CG GLN A 34 -0.288 -3.645 -4.672 1.00 0.00 C ATOM 455 CD GLN A 34 -0.073 -4.466 -5.945 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.340 -5.607 -5.900 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.338 -3.921 -7.101 1.00 0.00 N ATOM 0 H GLN A 34 2.668 -3.796 -1.955 1.00 0.00 H new ATOM 0 HA GLN A 34 0.643 -1.870 -2.918 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.826 -3.787 -4.255 1.00 0.00 H new ATOM 0 HB3 GLN A 34 0.843 -4.906 -3.333 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.226 -3.928 -4.195 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.361 -2.585 -4.915 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.685 -2.963 -7.146 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.198 -4.453 -7.960 1.00 0.00 H new ATOM 466 N CYS A 35 -1.534 -2.813 -2.022 1.00 0.00 N ATOM 467 CA CYS A 35 -2.754 -3.108 -1.197 1.00 0.00 C ATOM 468 C CYS A 35 -3.560 -4.262 -1.807 1.00 0.00 C ATOM 469 O CYS A 35 -4.080 -4.147 -2.898 1.00 0.00 O ATOM 470 CB CYS A 35 -3.652 -1.862 -1.169 1.00 0.00 C ATOM 471 SG CYS A 35 -3.435 -0.678 0.187 1.00 0.00 S ATOM 0 H CYS A 35 -1.706 -2.270 -2.869 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.432 -3.384 -0.193 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.505 -1.325 -2.106 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.688 -2.199 -1.154 1.00 0.00 H new ATOM 476 N LEU A 36 -3.647 -5.358 -1.090 1.00 0.00 N ATOM 477 CA LEU A 36 -4.425 -6.526 -1.612 1.00 0.00 C ATOM 478 C LEU A 36 -5.170 -7.196 -0.456 1.00 0.00 C ATOM 479 O LEU A 36 -6.388 -7.131 -0.486 1.00 0.00 O ATOM 480 CB LEU A 36 -3.482 -7.570 -2.259 1.00 0.00 C ATOM 481 CG LEU A 36 -2.576 -6.928 -3.335 1.00 0.00 C ATOM 482 CD1 LEU A 36 -1.435 -7.899 -3.650 1.00 0.00 C ATOM 483 CD2 LEU A 36 -3.375 -6.678 -4.624 1.00 0.00 C ATOM 484 OXT LEU A 36 -4.479 -7.736 0.393 1.00 0.00 O ATOM 0 H LEU A 36 -3.217 -5.493 -0.175 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.127 -6.163 -2.363 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.863 -8.029 -1.488 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -4.074 -8.367 -2.709 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.190 -5.979 -2.962 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.785 -7.463 -4.408 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.859 -8.090 -2.744 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.848 -8.837 -4.022 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.725 -6.226 -5.373 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.761 -7.625 -5.002 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.207 -6.006 -4.412 1.00 0.00 H new TER 496 LEU A 36