USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 203 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 4 THR OG1 : rot 180:sc= 0.151 USER MOD Set 1.2: A 7 GLN : amide:sc= -0.593 X(o=-0.44,f=0.0052) USER MOD Single : A 9 MET CE :methyl 176:sc= -0.485 (180deg=-0.559) USER MOD Single : A 11 SER OG : rot 71:sc= 1.24 USER MOD Single : A 12 CYS SG : rot -42:sc= -0.232 USER MOD Single : A 14 HIS : no HD1:sc= -1.04 K(o=-1,f=-2.6!) USER MOD Single : A 15 THR OG1 : rot 77:sc= 0.596 USER MOD Single : A 16 MET CE :methyl -113:sc= -0.0319 (180deg=-1.04) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl -156:sc= -0.498 (180deg=-1.17) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -85:sc= 0.845 USER MOD Single : A 33 THR OG1 : rot -58:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 46 N THR A 4 -2.116 3.052 9.253 1.00 0.49 N ATOM 47 CA THR A 4 -2.627 4.067 8.345 1.00 0.52 C ATOM 48 C THR A 4 -2.441 3.577 6.917 1.00 0.43 C ATOM 49 O THR A 4 -1.768 2.572 6.676 1.00 0.44 O ATOM 50 CB THR A 4 -1.938 5.417 8.597 1.00 0.62 C ATOM 51 OG1 THR A 4 -0.628 5.453 8.073 1.00 0.80 O ATOM 52 CG2 THR A 4 -1.851 5.731 10.089 1.00 0.77 C ATOM 0 HA THR A 4 -3.691 4.230 8.519 1.00 0.52 H new ATOM 0 HB THR A 4 -2.554 6.160 8.090 1.00 0.62 H new ATOM 0 HG1 THR A 4 -0.227 6.329 8.254 1.00 0.80 H new ATOM 0 HG21 THR A 4 -1.358 6.693 10.230 1.00 0.77 H new ATOM 0 HG22 THR A 4 -2.855 5.772 10.511 1.00 0.77 H new ATOM 0 HG23 THR A 4 -1.278 4.952 10.592 1.00 0.77 H new ATOM 60 N CYS A 5 -3.004 4.313 5.960 1.00 0.39 N ATOM 61 CA CYS A 5 -2.679 4.096 4.560 1.00 0.35 C ATOM 62 C CYS A 5 -1.163 4.160 4.370 1.00 0.33 C ATOM 63 O CYS A 5 -0.567 3.293 3.731 1.00 0.31 O ATOM 64 CB CYS A 5 -3.372 5.142 3.685 1.00 0.37 C ATOM 65 SG CYS A 5 -2.692 5.204 2.015 1.00 0.33 S ATOM 0 H CYS A 5 -3.681 5.057 6.130 1.00 0.39 H new ATOM 0 HA CYS A 5 -3.034 3.110 4.259 1.00 0.35 H new ATOM 0 HB2 CYS A 5 -4.438 4.919 3.632 1.00 0.37 H new ATOM 0 HB3 CYS A 5 -3.275 6.123 4.150 1.00 0.37 H new ATOM 70 N GLU A 6 -0.542 5.167 4.986 1.00 0.39 N ATOM 71 CA GLU A 6 0.901 5.324 4.927 1.00 0.39 C ATOM 72 C GLU A 6 1.542 4.073 5.486 1.00 0.35 C ATOM 73 O GLU A 6 2.361 3.474 4.816 1.00 0.37 O ATOM 74 CB GLU A 6 1.378 6.532 5.729 1.00 0.46 C ATOM 75 CG GLU A 6 2.761 7.030 5.311 1.00 0.88 C ATOM 76 CD GLU A 6 2.729 7.879 4.056 1.00 2.43 C ATOM 77 OE1 GLU A 6 1.712 8.574 3.841 1.00 3.88 O ATOM 78 OE2 GLU A 6 3.765 7.928 3.368 1.00 3.08 O ATOM 0 H GLU A 6 -1.022 5.884 5.531 1.00 0.39 H new ATOM 0 HA GLU A 6 1.187 5.484 3.887 1.00 0.39 H new ATOM 0 HB2 GLU A 6 0.658 7.342 5.614 1.00 0.46 H new ATOM 0 HB3 GLU A 6 1.398 6.271 6.787 1.00 0.46 H new ATOM 0 HG2 GLU A 6 3.194 7.611 6.125 1.00 0.88 H new ATOM 0 HG3 GLU A 6 3.416 6.174 5.148 1.00 0.88 H new ATOM 85 N GLN A 7 1.198 3.681 6.712 1.00 0.34 N ATOM 86 CA GLN A 7 1.866 2.541 7.316 1.00 0.29 C ATOM 87 C GLN A 7 1.753 1.314 6.417 1.00 0.29 C ATOM 88 O GLN A 7 2.748 0.635 6.222 1.00 0.32 O ATOM 89 CB GLN A 7 1.358 2.211 8.718 1.00 0.30 C ATOM 90 CG GLN A 7 1.383 3.367 9.717 1.00 0.90 C ATOM 91 CD GLN A 7 2.716 4.094 9.709 1.00 0.76 C ATOM 92 OE1 GLN A 7 3.679 3.655 10.331 1.00 2.23 O ATOM 93 NE2 GLN A 7 2.802 5.193 8.976 1.00 0.66 N ATOM 0 H GLN A 7 0.482 4.124 7.288 1.00 0.34 H new ATOM 0 HA GLN A 7 2.913 2.826 7.421 1.00 0.29 H new ATOM 0 HB2 GLN A 7 0.334 1.846 8.638 1.00 0.30 H new ATOM 0 HB3 GLN A 7 1.957 1.394 9.120 1.00 0.30 H new ATOM 0 HG2 GLN A 7 0.585 4.070 9.479 1.00 0.90 H new ATOM 0 HG3 GLN A 7 1.184 2.986 10.718 1.00 0.90 H new ATOM 0 HE21 GLN A 7 1.985 5.534 8.470 1.00 0.66 H new ATOM 0 HE22 GLN A 7 3.686 5.699 8.917 1.00 0.66 H new ATOM 102 N ALA A 8 0.574 1.016 5.866 1.00 0.32 N ATOM 103 CA ALA A 8 0.418 -0.123 4.965 1.00 0.37 C ATOM 104 C ALA A 8 1.490 -0.086 3.868 1.00 0.36 C ATOM 105 O ALA A 8 2.241 -1.040 3.664 1.00 0.42 O ATOM 106 CB ALA A 8 -0.997 -0.131 4.374 1.00 0.42 C ATOM 0 H ALA A 8 -0.282 1.546 6.028 1.00 0.32 H new ATOM 0 HA ALA A 8 0.554 -1.048 5.525 1.00 0.37 H new ATOM 0 HB1 ALA A 8 -1.106 -0.983 3.703 1.00 0.42 H new ATOM 0 HB2 ALA A 8 -1.727 -0.207 5.180 1.00 0.42 H new ATOM 0 HB3 ALA A 8 -1.165 0.792 3.819 1.00 0.42 H new ATOM 112 N MET A 9 1.583 1.050 3.188 1.00 0.34 N ATOM 113 CA MET A 9 2.492 1.283 2.077 1.00 0.36 C ATOM 114 C MET A 9 3.952 1.228 2.493 1.00 0.35 C ATOM 115 O MET A 9 4.770 0.556 1.874 1.00 0.41 O ATOM 116 CB MET A 9 2.147 2.663 1.554 1.00 0.64 C ATOM 117 CG MET A 9 2.878 3.180 0.319 1.00 1.19 C ATOM 118 SD MET A 9 2.549 4.937 -0.016 1.00 0.95 S ATOM 119 CE MET A 9 0.751 4.970 -0.218 1.00 0.68 C ATOM 0 H MET A 9 1.006 1.863 3.404 1.00 0.34 H new ATOM 0 HA MET A 9 2.374 0.505 1.323 1.00 0.36 H new ATOM 0 HB2 MET A 9 1.079 2.677 1.336 1.00 0.64 H new ATOM 0 HB3 MET A 9 2.317 3.375 2.362 1.00 0.64 H new ATOM 0 HG2 MET A 9 3.950 3.035 0.451 1.00 1.19 H new ATOM 0 HG3 MET A 9 2.581 2.589 -0.547 1.00 1.19 H new ATOM 0 HE1 MET A 9 0.419 5.999 -0.356 1.00 0.68 H new ATOM 0 HE2 MET A 9 0.472 4.378 -1.090 1.00 0.68 H new ATOM 0 HE3 MET A 9 0.277 4.552 0.670 1.00 0.68 H new ATOM 129 N ALA A 10 4.251 1.942 3.564 1.00 0.38 N ATOM 130 CA ALA A 10 5.545 2.091 4.182 1.00 0.47 C ATOM 131 C ALA A 10 6.005 0.730 4.707 1.00 0.49 C ATOM 132 O ALA A 10 7.202 0.449 4.735 1.00 0.56 O ATOM 133 CB ALA A 10 5.378 3.129 5.298 1.00 0.54 C ATOM 0 H ALA A 10 3.534 2.472 4.059 1.00 0.38 H new ATOM 0 HA ALA A 10 6.310 2.434 3.485 1.00 0.47 H new ATOM 0 HB1 ALA A 10 6.333 3.280 5.801 1.00 0.54 H new ATOM 0 HB2 ALA A 10 5.040 4.073 4.870 1.00 0.54 H new ATOM 0 HB3 ALA A 10 4.641 2.773 6.018 1.00 0.54 H new ATOM 139 N SER A 11 5.052 -0.125 5.080 1.00 0.46 N ATOM 140 CA SER A 11 5.291 -1.506 5.473 1.00 0.48 C ATOM 141 C SER A 11 5.343 -2.429 4.257 1.00 0.48 C ATOM 142 O SER A 11 5.553 -3.629 4.430 1.00 0.59 O ATOM 143 CB SER A 11 4.211 -1.997 6.446 1.00 0.55 C ATOM 144 OG SER A 11 4.154 -1.165 7.588 1.00 1.81 O ATOM 0 H SER A 11 4.067 0.136 5.117 1.00 0.46 H new ATOM 0 HA SER A 11 6.259 -1.534 5.974 1.00 0.48 H new ATOM 0 HB2 SER A 11 3.242 -2.006 5.947 1.00 0.55 H new ATOM 0 HB3 SER A 11 4.424 -3.023 6.747 1.00 0.55 H new ATOM 0 HG SER A 11 3.768 -0.298 7.342 1.00 1.81 H new ATOM 150 N CYS A 12 5.105 -1.931 3.037 1.00 0.49 N ATOM 151 CA CYS A 12 5.180 -2.784 1.858 1.00 0.51 C ATOM 152 C CYS A 12 4.056 -3.829 1.896 1.00 0.54 C ATOM 153 O CYS A 12 4.132 -4.875 1.258 1.00 0.67 O ATOM 154 CB CYS A 12 6.539 -3.470 1.670 1.00 0.63 C ATOM 155 SG CYS A 12 6.658 -4.038 -0.022 1.00 1.73 S ATOM 0 H CYS A 12 4.863 -0.958 2.848 1.00 0.49 H new ATOM 0 HA CYS A 12 5.056 -2.127 0.997 1.00 0.51 H new ATOM 0 HB2 CYS A 12 7.348 -2.775 1.894 1.00 0.63 H new ATOM 0 HB3 CYS A 12 6.639 -4.309 2.359 1.00 0.63 H new ATOM 0 HG CYS A 12 5.525 -4.562 -0.385 1.00 1.73 H new ATOM 160 N GLU A 13 3.010 -3.586 2.689 1.00 0.56 N ATOM 161 CA GLU A 13 2.037 -4.599 3.043 1.00 0.61 C ATOM 162 C GLU A 13 0.862 -4.509 2.071 1.00 0.37 C ATOM 163 O GLU A 13 -0.190 -3.962 2.405 1.00 0.33 O ATOM 164 CB GLU A 13 1.646 -4.426 4.521 1.00 0.89 C ATOM 165 CG GLU A 13 0.970 -5.665 5.126 1.00 1.51 C ATOM 166 CD GLU A 13 1.954 -6.737 5.514 1.00 1.53 C ATOM 167 OE1 GLU A 13 2.620 -7.284 4.616 1.00 2.83 O ATOM 168 OE2 GLU A 13 2.076 -6.972 6.735 1.00 1.99 O ATOM 0 H GLU A 13 2.821 -2.672 3.102 1.00 0.56 H new ATOM 0 HA GLU A 13 2.444 -5.606 2.951 1.00 0.61 H new ATOM 0 HB2 GLU A 13 2.539 -4.191 5.100 1.00 0.89 H new ATOM 0 HB3 GLU A 13 0.973 -3.574 4.613 1.00 0.89 H new ATOM 0 HG2 GLU A 13 0.398 -5.368 6.005 1.00 1.51 H new ATOM 0 HG3 GLU A 13 0.260 -6.073 4.407 1.00 1.51 H new ATOM 175 N HIS A 14 1.032 -5.043 0.859 1.00 0.38 N ATOM 176 CA HIS A 14 -0.011 -4.993 -0.156 1.00 0.35 C ATOM 177 C HIS A 14 -1.295 -5.610 0.364 1.00 0.34 C ATOM 178 O HIS A 14 -2.387 -5.230 -0.046 1.00 0.44 O ATOM 179 CB HIS A 14 0.424 -5.626 -1.484 1.00 0.49 C ATOM 180 CG HIS A 14 -0.202 -6.962 -1.787 1.00 0.54 C ATOM 181 ND1 HIS A 14 -1.536 -7.162 -2.045 1.00 0.58 N ATOM 182 CD2 HIS A 14 0.406 -8.185 -1.760 1.00 0.59 C ATOM 183 CE1 HIS A 14 -1.733 -8.482 -2.127 1.00 0.66 C ATOM 184 NE2 HIS A 14 -0.580 -9.157 -1.975 1.00 0.65 N ATOM 0 H HIS A 14 1.886 -5.515 0.561 1.00 0.38 H new ATOM 0 HA HIS A 14 -0.200 -3.941 -0.371 1.00 0.35 H new ATOM 0 HB2 HIS A 14 0.184 -4.937 -2.294 1.00 0.49 H new ATOM 0 HB3 HIS A 14 1.508 -5.743 -1.476 1.00 0.49 H new ATOM 0 HD2 HIS A 14 1.458 -8.370 -1.601 1.00 0.59 H new ATOM 0 HE1 HIS A 14 -2.694 -8.946 -2.294 1.00 0.66 H new ATOM 0 HE2 HIS A 14 -0.450 -10.168 -2.009 1.00 0.65 H new ATOM 192 N THR A 15 -1.191 -6.627 1.205 1.00 0.36 N ATOM 193 CA THR A 15 -2.398 -7.280 1.644 1.00 0.39 C ATOM 194 C THR A 15 -3.239 -6.318 2.484 1.00 0.38 C ATOM 195 O THR A 15 -4.465 -6.362 2.417 1.00 0.54 O ATOM 196 CB THR A 15 -2.053 -8.585 2.350 1.00 0.47 C ATOM 197 OG1 THR A 15 -1.132 -8.386 3.402 1.00 0.61 O ATOM 198 CG2 THR A 15 -1.437 -9.539 1.324 1.00 0.53 C ATOM 0 H THR A 15 -0.319 -7.001 1.580 1.00 0.36 H new ATOM 0 HA THR A 15 -3.018 -7.552 0.790 1.00 0.39 H new ATOM 0 HB THR A 15 -2.966 -8.998 2.779 1.00 0.47 H new ATOM 0 HG1 THR A 15 -1.598 -8.011 4.178 1.00 0.61 H new ATOM 0 HG21 THR A 15 -1.182 -10.481 1.810 1.00 0.53 H new ATOM 0 HG22 THR A 15 -2.154 -9.725 0.524 1.00 0.53 H new ATOM 0 HG23 THR A 15 -0.535 -9.091 0.906 1.00 0.53 H new ATOM 206 N MET A 16 -2.598 -5.423 3.239 1.00 0.29 N ATOM 207 CA MET A 16 -3.227 -4.450 4.095 1.00 0.28 C ATOM 208 C MET A 16 -3.323 -3.086 3.429 1.00 0.29 C ATOM 209 O MET A 16 -3.751 -2.122 4.067 1.00 0.30 O ATOM 210 CB MET A 16 -2.398 -4.369 5.361 1.00 0.38 C ATOM 211 CG MET A 16 -2.908 -5.329 6.431 1.00 0.67 C ATOM 212 SD MET A 16 -2.789 -7.101 6.051 1.00 0.98 S ATOM 213 CE MET A 16 -4.459 -7.527 5.498 1.00 1.85 C ATOM 0 H MET A 16 -1.580 -5.365 3.262 1.00 0.29 H new ATOM 0 HA MET A 16 -4.250 -4.755 4.314 1.00 0.28 H new ATOM 0 HB2 MET A 16 -1.358 -4.600 5.131 1.00 0.38 H new ATOM 0 HB3 MET A 16 -2.420 -3.350 5.746 1.00 0.38 H new ATOM 0 HG2 MET A 16 -2.355 -5.139 7.351 1.00 0.67 H new ATOM 0 HG3 MET A 16 -3.953 -5.092 6.632 1.00 0.67 H new ATOM 0 HE1 MET A 16 -4.921 -8.200 6.220 1.00 1.85 H new ATOM 0 HE2 MET A 16 -5.057 -6.620 5.414 1.00 1.85 H new ATOM 0 HE3 MET A 16 -4.406 -8.018 4.527 1.00 1.85 H new ATOM 223 N CYS A 17 -3.050 -3.002 2.128 1.00 0.40 N ATOM 224 CA CYS A 17 -3.296 -1.790 1.366 1.00 0.41 C ATOM 225 C CYS A 17 -4.754 -1.354 1.480 1.00 0.40 C ATOM 226 O CYS A 17 -5.065 -0.230 1.106 1.00 0.41 O ATOM 227 CB CYS A 17 -2.922 -1.998 -0.102 1.00 0.59 C ATOM 228 SG CYS A 17 -1.437 -1.152 -0.649 1.00 1.01 S ATOM 0 H CYS A 17 -2.656 -3.767 1.581 1.00 0.40 H new ATOM 0 HA CYS A 17 -2.671 -1.000 1.782 1.00 0.41 H new ATOM 0 HB2 CYS A 17 -2.796 -3.066 -0.279 1.00 0.59 H new ATOM 0 HB3 CYS A 17 -3.756 -1.668 -0.721 1.00 0.59 H new ATOM 233 N GLY A 18 -5.651 -2.198 2.004 1.00 0.47 N ATOM 234 CA GLY A 18 -7.049 -1.859 2.186 1.00 0.62 C ATOM 235 C GLY A 18 -7.253 -0.606 3.039 1.00 0.57 C ATOM 236 O GLY A 18 -8.296 0.036 2.935 1.00 0.80 O ATOM 0 H GLY A 18 -5.415 -3.141 2.313 1.00 0.47 H new ATOM 0 HA2 GLY A 18 -7.510 -1.707 1.210 1.00 0.62 H new ATOM 0 HA3 GLY A 18 -7.563 -2.698 2.654 1.00 0.62 H new ATOM 240 N TYR A 19 -6.283 -0.249 3.889 1.00 0.42 N ATOM 241 CA TYR A 19 -6.365 0.978 4.661 1.00 0.51 C ATOM 242 C TYR A 19 -6.254 2.209 3.748 1.00 0.44 C ATOM 243 O TYR A 19 -6.817 3.264 4.058 1.00 0.57 O ATOM 244 CB TYR A 19 -5.295 0.962 5.758 1.00 0.59 C ATOM 245 CG TYR A 19 -5.427 -0.191 6.742 1.00 0.78 C ATOM 246 CD1 TYR A 19 -6.626 -0.383 7.457 1.00 1.23 C ATOM 247 CD2 TYR A 19 -4.386 -1.125 6.882 1.00 0.75 C ATOM 248 CE1 TYR A 19 -6.786 -1.518 8.272 1.00 1.43 C ATOM 249 CE2 TYR A 19 -4.537 -2.235 7.731 1.00 0.93 C ATOM 250 CZ TYR A 19 -5.727 -2.416 8.445 1.00 1.19 C ATOM 251 OH TYR A 19 -5.874 -3.486 9.275 1.00 1.43 O ATOM 0 H TYR A 19 -5.438 -0.796 4.053 1.00 0.42 H new ATOM 0 HA TYR A 19 -7.340 1.042 5.144 1.00 0.51 H new ATOM 0 HB2 TYR A 19 -4.312 0.915 5.290 1.00 0.59 H new ATOM 0 HB3 TYR A 19 -5.341 1.902 6.308 1.00 0.59 H new ATOM 0 HD1 TYR A 19 -7.423 0.342 7.379 1.00 1.23 H new ATOM 0 HD2 TYR A 19 -3.465 -0.989 6.334 1.00 0.75 H new ATOM 0 HE1 TYR A 19 -7.730 -1.697 8.766 1.00 1.43 H new ATOM 0 HE2 TYR A 19 -3.733 -2.949 7.833 1.00 0.93 H new ATOM 0 HH TYR A 19 -5.046 -4.011 9.282 1.00 1.43 H new ATOM 261 N CYS A 20 -5.527 2.092 2.635 1.00 0.30 N ATOM 262 CA CYS A 20 -5.555 3.056 1.541 1.00 0.32 C ATOM 263 C CYS A 20 -6.779 2.741 0.694 1.00 0.49 C ATOM 264 O CYS A 20 -7.206 1.591 0.598 1.00 0.93 O ATOM 265 CB CYS A 20 -4.317 2.950 0.656 1.00 0.27 C ATOM 266 SG CYS A 20 -2.711 3.210 1.423 1.00 0.27 S ATOM 0 H CYS A 20 -4.893 1.311 2.469 1.00 0.30 H new ATOM 0 HA CYS A 20 -5.583 4.063 1.956 1.00 0.32 H new ATOM 0 HB2 CYS A 20 -4.314 1.959 0.202 1.00 0.27 H new ATOM 0 HB3 CYS A 20 -4.422 3.672 -0.154 1.00 0.27 H new ATOM 271 N GLN A 21 -7.380 3.757 0.089 1.00 0.26 N ATOM 272 CA GLN A 21 -8.689 3.637 -0.522 1.00 0.26 C ATOM 273 C GLN A 21 -8.871 4.823 -1.455 1.00 0.71 C ATOM 274 O GLN A 21 -8.173 5.826 -1.310 1.00 1.11 O ATOM 275 CB GLN A 21 -9.760 3.544 0.573 1.00 0.83 C ATOM 276 CG GLN A 21 -9.671 4.675 1.609 1.00 1.19 C ATOM 277 CD GLN A 21 -10.422 4.345 2.893 1.00 2.34 C ATOM 278 OE1 GLN A 21 -11.190 3.387 2.962 1.00 3.44 O ATOM 279 NE2 GLN A 21 -10.186 5.119 3.941 1.00 3.13 N ATOM 0 H GLN A 21 -6.970 4.687 0.010 1.00 0.26 H new ATOM 0 HA GLN A 21 -8.786 2.727 -1.113 1.00 0.26 H new ATOM 0 HB2 GLN A 21 -10.746 3.563 0.109 1.00 0.83 H new ATOM 0 HB3 GLN A 21 -9.666 2.585 1.083 1.00 0.83 H new ATOM 0 HG2 GLN A 21 -8.624 4.869 1.843 1.00 1.19 H new ATOM 0 HG3 GLN A 21 -10.076 5.591 1.179 1.00 1.19 H new ATOM 0 HE21 GLN A 21 -9.545 5.908 3.858 1.00 3.13 H new ATOM 0 HE22 GLN A 21 -10.646 4.926 4.831 1.00 3.13 H new ATOM 288 N GLY A 22 -9.741 4.691 -2.452 1.00 0.81 N ATOM 289 CA GLY A 22 -9.692 5.599 -3.585 1.00 1.11 C ATOM 290 C GLY A 22 -8.394 5.322 -4.348 1.00 0.81 C ATOM 291 O GLY A 22 -7.851 4.223 -4.218 1.00 1.01 O ATOM 0 H GLY A 22 -10.471 3.980 -2.497 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -10.556 5.449 -4.233 1.00 1.11 H new ATOM 0 HA3 GLY A 22 -9.723 6.635 -3.247 1.00 1.11 H new ATOM 295 N PRO A 23 -7.864 6.276 -5.129 1.00 0.45 N ATOM 296 CA PRO A 23 -6.669 6.045 -5.930 1.00 0.39 C ATOM 297 C PRO A 23 -5.497 5.560 -5.079 1.00 0.33 C ATOM 298 O PRO A 23 -4.655 4.794 -5.549 1.00 0.49 O ATOM 299 CB PRO A 23 -6.373 7.368 -6.642 1.00 0.59 C ATOM 300 CG PRO A 23 -7.110 8.413 -5.807 1.00 0.71 C ATOM 301 CD PRO A 23 -8.316 7.650 -5.259 1.00 0.58 C ATOM 0 HA PRO A 23 -6.828 5.248 -6.656 1.00 0.39 H new ATOM 0 HB2 PRO A 23 -5.303 7.570 -6.679 1.00 0.59 H new ATOM 0 HB3 PRO A 23 -6.731 7.356 -7.671 1.00 0.59 H new ATOM 0 HG2 PRO A 23 -6.482 8.800 -5.005 1.00 0.71 H new ATOM 0 HG3 PRO A 23 -7.417 9.266 -6.412 1.00 0.71 H new ATOM 0 HD2 PRO A 23 -8.635 8.053 -4.298 1.00 0.58 H new ATOM 0 HD3 PRO A 23 -9.169 7.723 -5.934 1.00 0.58 H new ATOM 309 N LEU A 24 -5.452 5.977 -3.814 1.00 0.23 N ATOM 310 CA LEU A 24 -4.405 5.590 -2.898 1.00 0.22 C ATOM 311 C LEU A 24 -4.304 4.080 -2.743 1.00 0.20 C ATOM 312 O LEU A 24 -3.208 3.587 -2.499 1.00 0.22 O ATOM 313 CB LEU A 24 -4.627 6.253 -1.544 1.00 0.23 C ATOM 314 CG LEU A 24 -4.059 7.668 -1.539 1.00 0.30 C ATOM 315 CD1 LEU A 24 -4.545 8.336 -0.268 1.00 0.46 C ATOM 316 CD2 LEU A 24 -2.528 7.681 -1.533 1.00 0.26 C ATOM 0 H LEU A 24 -6.150 6.597 -3.403 1.00 0.23 H new ATOM 0 HA LEU A 24 -3.458 5.931 -3.317 1.00 0.22 H new ATOM 0 HB2 LEU A 24 -5.693 6.283 -1.318 1.00 0.23 H new ATOM 0 HB3 LEU A 24 -4.152 5.662 -0.761 1.00 0.23 H new ATOM 0 HG LEU A 24 -4.389 8.183 -2.441 1.00 0.30 H new ATOM 0 HD11 LEU A 24 -4.161 9.355 -0.223 1.00 0.46 H new ATOM 0 HD12 LEU A 24 -5.635 8.359 -0.263 1.00 0.46 H new ATOM 0 HD13 LEU A 24 -4.189 7.775 0.597 1.00 0.46 H new ATOM 0 HD21 LEU A 24 -2.173 8.712 -1.530 1.00 0.26 H new ATOM 0 HD22 LEU A 24 -2.163 7.169 -0.643 1.00 0.26 H new ATOM 0 HD23 LEU A 24 -2.156 7.172 -2.422 1.00 0.26 H new ATOM 328 N TYR A 25 -5.406 3.335 -2.861 1.00 0.20 N ATOM 329 CA TYR A 25 -5.307 1.881 -2.860 1.00 0.19 C ATOM 330 C TYR A 25 -4.390 1.456 -4.002 1.00 0.19 C ATOM 331 O TYR A 25 -3.393 0.778 -3.800 1.00 0.21 O ATOM 332 CB TYR A 25 -6.689 1.227 -2.987 1.00 0.22 C ATOM 333 CG TYR A 25 -6.629 -0.276 -3.185 1.00 0.41 C ATOM 334 CD1 TYR A 25 -6.168 -1.109 -2.153 1.00 1.32 C ATOM 335 CD2 TYR A 25 -6.842 -0.822 -4.465 1.00 2.10 C ATOM 336 CE1 TYR A 25 -5.868 -2.459 -2.414 1.00 1.20 C ATOM 337 CE2 TYR A 25 -6.630 -2.187 -4.701 1.00 2.41 C ATOM 338 CZ TYR A 25 -6.103 -2.997 -3.693 1.00 1.17 C ATOM 339 OH TYR A 25 -5.765 -4.286 -3.982 1.00 1.65 O ATOM 0 H TYR A 25 -6.352 3.706 -2.956 1.00 0.20 H new ATOM 0 HA TYR A 25 -4.888 1.547 -1.911 1.00 0.19 H new ATOM 0 HB2 TYR A 25 -7.270 1.445 -2.091 1.00 0.22 H new ATOM 0 HB3 TYR A 25 -7.219 1.676 -3.827 1.00 0.22 H new ATOM 0 HD1 TYR A 25 -6.043 -0.713 -1.156 1.00 1.32 H new ATOM 0 HD2 TYR A 25 -7.171 -0.184 -5.272 1.00 2.10 H new ATOM 0 HE1 TYR A 25 -5.458 -3.082 -1.633 1.00 1.20 H new ATOM 0 HE2 TYR A 25 -6.874 -2.613 -5.663 1.00 2.41 H new ATOM 0 HH TYR A 25 -6.001 -4.486 -4.912 1.00 1.65 H new ATOM 349 N MET A 26 -4.702 1.876 -5.219 1.00 0.22 N ATOM 350 CA MET A 26 -3.888 1.503 -6.358 1.00 0.24 C ATOM 351 C MET A 26 -2.459 2.036 -6.198 1.00 0.20 C ATOM 352 O MET A 26 -1.515 1.376 -6.635 1.00 0.24 O ATOM 353 CB MET A 26 -4.570 1.917 -7.666 1.00 0.39 C ATOM 354 CG MET A 26 -4.954 0.744 -8.586 1.00 1.31 C ATOM 355 SD MET A 26 -6.010 -0.608 -7.998 1.00 2.02 S ATOM 356 CE MET A 26 -4.793 -1.872 -7.554 1.00 2.93 C ATOM 0 H MET A 26 -5.503 2.468 -5.438 1.00 0.22 H new ATOM 0 HA MET A 26 -3.795 0.418 -6.404 1.00 0.24 H new ATOM 0 HB2 MET A 26 -5.469 2.485 -7.428 1.00 0.39 H new ATOM 0 HB3 MET A 26 -3.905 2.587 -8.211 1.00 0.39 H new ATOM 0 HG2 MET A 26 -5.444 1.173 -9.460 1.00 1.31 H new ATOM 0 HG3 MET A 26 -4.024 0.293 -8.931 1.00 1.31 H new ATOM 0 HE1 MET A 26 -5.260 -2.856 -7.591 1.00 2.93 H new ATOM 0 HE2 MET A 26 -3.961 -1.839 -8.257 1.00 2.93 H new ATOM 0 HE3 MET A 26 -4.424 -1.683 -6.546 1.00 2.93 H new ATOM 366 N THR A 27 -2.274 3.205 -5.578 1.00 0.22 N ATOM 367 CA THR A 27 -0.943 3.776 -5.462 1.00 0.27 C ATOM 368 C THR A 27 -0.114 2.948 -4.491 1.00 0.29 C ATOM 369 O THR A 27 0.978 2.481 -4.838 1.00 0.33 O ATOM 370 CB THR A 27 -0.985 5.265 -5.094 1.00 0.35 C ATOM 371 OG1 THR A 27 -1.181 6.049 -6.256 1.00 0.43 O ATOM 372 CG2 THR A 27 0.328 5.772 -4.489 1.00 0.41 C ATOM 0 H THR A 27 -3.019 3.761 -5.158 1.00 0.22 H new ATOM 0 HA THR A 27 -0.456 3.735 -6.436 1.00 0.27 H new ATOM 0 HB THR A 27 -1.795 5.358 -4.371 1.00 0.35 H new ATOM 0 HG1 THR A 27 -1.208 6.997 -6.010 1.00 0.43 H new ATOM 0 HG21 THR A 27 0.234 6.831 -4.251 1.00 0.41 H new ATOM 0 HG22 THR A 27 0.549 5.214 -3.579 1.00 0.41 H new ATOM 0 HG23 THR A 27 1.137 5.632 -5.206 1.00 0.41 H new ATOM 380 N CYS A 28 -0.640 2.749 -3.284 1.00 0.31 N ATOM 381 CA CYS A 28 0.003 1.900 -2.309 1.00 0.39 C ATOM 382 C CYS A 28 0.214 0.520 -2.896 1.00 0.33 C ATOM 383 O CYS A 28 1.241 -0.084 -2.618 1.00 0.33 O ATOM 384 CB CYS A 28 -0.795 1.859 -1.008 1.00 0.47 C ATOM 385 SG CYS A 28 -2.195 0.743 -0.979 1.00 1.00 S ATOM 0 H CYS A 28 -1.513 3.170 -2.966 1.00 0.31 H new ATOM 0 HA CYS A 28 0.981 2.313 -2.060 1.00 0.39 H new ATOM 0 HB2 CYS A 28 -0.119 1.583 -0.199 1.00 0.47 H new ATOM 0 HB3 CYS A 28 -1.154 2.866 -0.793 1.00 0.47 H new ATOM 390 N ILE A 29 -0.690 0.015 -3.737 1.00 0.28 N ATOM 391 CA ILE A 29 -0.505 -1.286 -4.318 1.00 0.25 C ATOM 392 C ILE A 29 0.731 -1.278 -5.186 1.00 0.20 C ATOM 393 O ILE A 29 1.593 -2.130 -5.013 1.00 0.20 O ATOM 394 CB ILE A 29 -1.746 -1.775 -5.063 1.00 0.28 C ATOM 395 CG1 ILE A 29 -2.809 -2.310 -4.092 1.00 0.38 C ATOM 396 CG2 ILE A 29 -1.360 -2.863 -6.067 1.00 0.27 C ATOM 397 CD1 ILE A 29 -2.369 -3.530 -3.285 1.00 0.43 C ATOM 0 H ILE A 29 -1.545 0.493 -4.020 1.00 0.28 H new ATOM 0 HA ILE A 29 -0.355 -2.007 -3.515 1.00 0.25 H new ATOM 0 HB ILE A 29 -2.174 -0.926 -5.596 1.00 0.28 H new ATOM 0 HG12 ILE A 29 -3.087 -1.514 -3.402 1.00 0.38 H new ATOM 0 HG13 ILE A 29 -3.704 -2.567 -4.658 1.00 0.38 H new ATOM 0 HG21 ILE A 29 -2.251 -3.205 -6.593 1.00 0.27 H new ATOM 0 HG22 ILE A 29 -0.647 -2.459 -6.786 1.00 0.27 H new ATOM 0 HG23 ILE A 29 -0.906 -3.701 -5.538 1.00 0.27 H new ATOM 0 HD11 ILE A 29 -3.179 -3.842 -2.626 1.00 0.43 H new ATOM 0 HD12 ILE A 29 -2.120 -4.345 -3.964 1.00 0.43 H new ATOM 0 HD13 ILE A 29 -1.493 -3.275 -2.688 1.00 0.43 H new ATOM 409 N GLY A 30 0.808 -0.333 -6.118 1.00 0.23 N ATOM 410 CA GLY A 30 1.964 -0.174 -6.978 1.00 0.28 C ATOM 411 C GLY A 30 3.248 -0.343 -6.174 1.00 0.37 C ATOM 412 O GLY A 30 4.087 -1.171 -6.513 1.00 0.78 O ATOM 0 H GLY A 30 0.065 0.344 -6.294 1.00 0.23 H new ATOM 0 HA2 GLY A 30 1.931 -0.909 -7.783 1.00 0.28 H new ATOM 0 HA3 GLY A 30 1.946 0.811 -7.445 1.00 0.28 H new ATOM 416 N ILE A 31 3.347 0.386 -5.064 1.00 0.28 N ATOM 417 CA ILE A 31 4.506 0.350 -4.184 1.00 0.30 C ATOM 418 C ILE A 31 4.673 -1.038 -3.566 1.00 0.28 C ATOM 419 O ILE A 31 5.719 -1.666 -3.700 1.00 0.37 O ATOM 420 CB ILE A 31 4.334 1.452 -3.118 1.00 0.32 C ATOM 421 CG1 ILE A 31 4.817 2.777 -3.719 1.00 0.40 C ATOM 422 CG2 ILE A 31 5.129 1.167 -1.833 1.00 0.34 C ATOM 423 CD1 ILE A 31 4.169 3.975 -3.028 1.00 0.40 C ATOM 0 H ILE A 31 2.616 1.024 -4.750 1.00 0.28 H new ATOM 0 HA ILE A 31 5.420 0.544 -4.746 1.00 0.30 H new ATOM 0 HB ILE A 31 3.280 1.491 -2.842 1.00 0.32 H new ATOM 0 HG12 ILE A 31 5.901 2.845 -3.627 1.00 0.40 H new ATOM 0 HG13 ILE A 31 4.585 2.801 -4.784 1.00 0.40 H new ATOM 0 HG21 ILE A 31 4.970 1.976 -1.120 1.00 0.34 H new ATOM 0 HG22 ILE A 31 4.791 0.227 -1.397 1.00 0.34 H new ATOM 0 HG23 ILE A 31 6.191 1.096 -2.070 1.00 0.34 H new ATOM 0 HD11 ILE A 31 4.535 4.897 -3.480 1.00 0.40 H new ATOM 0 HD12 ILE A 31 3.086 3.919 -3.142 1.00 0.40 H new ATOM 0 HD13 ILE A 31 4.423 3.965 -1.968 1.00 0.40 H new ATOM 435 N THR A 32 3.663 -1.502 -2.843 1.00 0.21 N ATOM 436 CA THR A 32 3.773 -2.664 -1.979 1.00 0.21 C ATOM 437 C THR A 32 3.956 -3.955 -2.781 1.00 0.28 C ATOM 438 O THR A 32 4.620 -4.891 -2.335 1.00 0.50 O ATOM 439 CB THR A 32 2.536 -2.740 -1.088 1.00 0.26 C ATOM 440 OG1 THR A 32 1.376 -2.745 -1.885 1.00 0.30 O ATOM 441 CG2 THR A 32 2.430 -1.556 -0.125 1.00 0.35 C ATOM 0 H THR A 32 2.736 -1.076 -2.841 1.00 0.21 H new ATOM 0 HA THR A 32 4.662 -2.556 -1.358 1.00 0.21 H new ATOM 0 HB THR A 32 2.629 -3.657 -0.506 1.00 0.26 H new ATOM 0 HG1 THR A 32 1.123 -1.823 -2.101 1.00 0.30 H new ATOM 0 HG21 THR A 32 1.532 -1.662 0.484 1.00 0.35 H new ATOM 0 HG22 THR A 32 3.307 -1.534 0.522 1.00 0.35 H new ATOM 0 HG23 THR A 32 2.375 -0.628 -0.694 1.00 0.35 H new ATOM 449 N THR A 33 3.344 -4.026 -3.961 1.00 0.22 N ATOM 450 CA THR A 33 3.498 -5.140 -4.876 1.00 0.25 C ATOM 451 C THR A 33 4.713 -4.930 -5.788 1.00 0.32 C ATOM 452 O THR A 33 4.960 -5.755 -6.672 1.00 0.42 O ATOM 453 CB THR A 33 2.198 -5.407 -5.652 1.00 0.21 C ATOM 454 OG1 THR A 33 1.885 -4.366 -6.557 1.00 0.23 O ATOM 455 CG2 THR A 33 1.017 -5.591 -4.708 1.00 0.24 C ATOM 0 H THR A 33 2.720 -3.298 -4.308 1.00 0.22 H new ATOM 0 HA THR A 33 3.695 -6.043 -4.298 1.00 0.25 H new ATOM 0 HB THR A 33 2.374 -6.324 -6.215 1.00 0.21 H new ATOM 0 HG1 THR A 33 1.812 -3.519 -6.069 1.00 0.23 H new ATOM 0 HG21 THR A 33 0.113 -5.778 -5.288 1.00 0.24 H new ATOM 0 HG22 THR A 33 1.207 -6.438 -4.049 1.00 0.24 H new ATOM 0 HG23 THR A 33 0.885 -4.689 -4.111 1.00 0.24 H new ATOM 463 N ASP A 34 5.473 -3.839 -5.615 1.00 0.33 N ATOM 464 CA ASP A 34 6.661 -3.633 -6.428 1.00 0.40 C ATOM 465 C ASP A 34 7.684 -4.715 -6.088 1.00 0.49 C ATOM 466 O ASP A 34 7.884 -4.998 -4.906 1.00 0.65 O ATOM 467 CB ASP A 34 7.267 -2.251 -6.170 1.00 0.69 C ATOM 468 CG ASP A 34 8.189 -1.827 -7.281 1.00 0.91 C ATOM 469 OD1 ASP A 34 9.196 -2.508 -7.533 1.00 2.20 O ATOM 470 OD2 ASP A 34 7.894 -0.777 -7.897 1.00 1.65 O ATOM 0 H ASP A 34 5.285 -3.105 -4.932 1.00 0.33 H new ATOM 0 HA ASP A 34 6.385 -3.691 -7.481 1.00 0.40 H new ATOM 0 HB2 ASP A 34 6.467 -1.518 -6.062 1.00 0.69 H new ATOM 0 HB3 ASP A 34 7.816 -2.265 -5.228 1.00 0.69 H new