USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 190 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 Single : A 9 SER OG : rot 173:sc= 0.0875 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 162:sc= 0.0202 USER MOD Single : A 24 THR OG1 : rot 74:sc= -3.02! USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 -10.588 1.266 0.662 1.00 0.00 N ATOM 40 CA CYS A 3 -9.188 1.555 0.999 1.00 0.00 C ATOM 41 C CYS A 3 -8.301 0.335 0.738 1.00 0.00 C ATOM 42 O CYS A 3 -8.796 -0.792 0.630 1.00 0.00 O ATOM 43 CB CYS A 3 -9.053 1.985 2.475 1.00 0.00 C ATOM 44 SG CYS A 3 -9.604 0.732 3.684 1.00 0.00 S ATOM 0 HA CYS A 3 -8.860 2.375 0.361 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.010 2.230 2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.629 2.897 2.628 1.00 0.00 H new ATOM 49 N ALA A 4 -6.987 0.577 0.640 1.00 0.00 N ATOM 50 CA ALA A 4 -6.002 -0.481 0.408 1.00 0.00 C ATOM 51 C ALA A 4 -5.570 -1.110 1.737 1.00 0.00 C ATOM 52 O ALA A 4 -5.068 -0.417 2.624 1.00 0.00 O ATOM 53 CB ALA A 4 -4.802 0.082 -0.346 1.00 0.00 C ATOM 0 H ALA A 4 -6.581 1.509 0.719 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.456 -1.262 -0.201 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.074 -0.711 -0.515 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.130 0.483 -1.305 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.343 0.877 0.242 1.00 0.00 H new ATOM 59 N GLU A 5 -5.778 -2.426 1.863 1.00 0.00 N ATOM 60 CA GLU A 5 -5.439 -3.158 3.091 1.00 0.00 C ATOM 61 C GLU A 5 -3.990 -3.690 3.055 1.00 0.00 C ATOM 62 O GLU A 5 -3.148 -3.152 2.329 1.00 0.00 O ATOM 63 CB GLU A 5 -6.473 -4.289 3.338 1.00 0.00 C ATOM 64 CG GLU A 5 -6.505 -5.386 2.277 1.00 0.00 C ATOM 65 CD GLU A 5 -7.692 -6.317 2.433 1.00 0.00 C ATOM 66 OE1 GLU A 5 -7.561 -7.331 3.149 1.00 0.00 O ATOM 67 OE2 GLU A 5 -8.754 -6.030 1.840 1.00 0.00 O ATOM 0 H GLU A 5 -6.180 -3.008 1.128 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.489 -2.467 3.932 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.262 -4.747 4.304 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.465 -3.843 3.406 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.535 -4.929 1.288 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.584 -5.966 2.332 1.00 0.00 H new ATOM 74 N GLU A 6 -3.717 -4.744 3.844 1.00 0.00 N ATOM 75 CA GLU A 6 -2.382 -5.353 3.923 1.00 0.00 C ATOM 76 C GLU A 6 -2.142 -6.323 2.758 1.00 0.00 C ATOM 77 O GLU A 6 -2.802 -7.363 2.652 1.00 0.00 O ATOM 78 CB GLU A 6 -2.174 -6.060 5.285 1.00 0.00 C ATOM 79 CG GLU A 6 -3.269 -7.054 5.681 1.00 0.00 C ATOM 80 CD GLU A 6 -3.003 -7.710 7.022 1.00 0.00 C ATOM 81 OE1 GLU A 6 -2.348 -8.773 7.043 1.00 0.00 O ATOM 82 OE2 GLU A 6 -3.448 -7.160 8.051 1.00 0.00 O ATOM 0 H GLU A 6 -4.412 -5.194 4.440 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.647 -4.552 3.844 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.220 -6.587 5.260 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.098 -5.300 6.062 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.228 -6.537 5.717 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.351 -7.824 4.914 1.00 0.00 H new ATOM 89 N GLY A 7 -1.199 -5.952 1.892 1.00 0.00 N ATOM 90 CA GLY A 7 -0.869 -6.769 0.730 1.00 0.00 C ATOM 91 C GLY A 7 -1.443 -6.207 -0.560 1.00 0.00 C ATOM 92 O GLY A 7 -1.368 -6.851 -1.610 1.00 0.00 O ATOM 0 H GLY A 7 -0.653 -5.094 1.975 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.215 -6.844 0.639 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.247 -7.780 0.882 1.00 0.00 H new ATOM 96 N GLU A 8 -2.015 -5.000 -0.471 1.00 0.00 N ATOM 97 CA GLU A 8 -2.610 -4.324 -1.624 1.00 0.00 C ATOM 98 C GLU A 8 -1.837 -3.049 -1.952 1.00 0.00 C ATOM 99 O GLU A 8 -1.120 -2.514 -1.102 1.00 0.00 O ATOM 100 CB GLU A 8 -4.086 -3.993 -1.350 1.00 0.00 C ATOM 101 CG GLU A 8 -5.024 -5.191 -1.449 1.00 0.00 C ATOM 102 CD GLU A 8 -5.356 -5.571 -2.882 1.00 0.00 C ATOM 103 OE1 GLU A 8 -6.352 -5.043 -3.421 1.00 0.00 O ATOM 104 OE2 GLU A 8 -4.619 -6.395 -3.464 1.00 0.00 O ATOM 0 H GLU A 8 -2.077 -4.469 0.398 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.556 -4.995 -2.481 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.171 -3.561 -0.353 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.413 -3.230 -2.057 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.567 -6.045 -0.950 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.948 -4.967 -0.916 1.00 0.00 H new ATOM 111 N SER A 9 -2.002 -2.561 -3.187 1.00 0.00 N ATOM 112 CA SER A 9 -1.319 -1.351 -3.650 1.00 0.00 C ATOM 113 C SER A 9 -2.020 -0.086 -3.153 1.00 0.00 C ATOM 114 O SER A 9 -3.248 0.013 -3.209 1.00 0.00 O ATOM 115 CB SER A 9 -1.241 -1.347 -5.176 1.00 0.00 C ATOM 116 OG SER A 9 -2.532 -1.397 -5.763 1.00 0.00 O ATOM 0 H SER A 9 -2.607 -2.990 -3.887 1.00 0.00 H new ATOM 0 HA SER A 9 -0.310 -1.355 -3.237 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.722 -0.450 -5.512 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.653 -2.201 -5.514 1.00 0.00 H new ATOM 0 HG SER A 9 -2.456 -1.272 -6.732 1.00 0.00 H new ATOM 122 N CYS A 10 -1.219 0.867 -2.671 1.00 0.00 N ATOM 123 CA CYS A 10 -1.746 2.132 -2.154 1.00 0.00 C ATOM 124 C CYS A 10 -1.446 3.293 -3.117 1.00 0.00 C ATOM 125 O CYS A 10 -1.218 4.434 -2.692 1.00 0.00 O ATOM 126 CB CYS A 10 -1.173 2.408 -0.756 1.00 0.00 C ATOM 127 SG CYS A 10 0.630 2.673 -0.711 1.00 0.00 S ATOM 0 H CYS A 10 -0.203 0.787 -2.628 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.830 2.049 -2.074 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.666 3.288 -0.343 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.420 1.569 -0.105 1.00 0.00 H new ATOM 132 N GLU A 11 -1.472 2.992 -4.423 1.00 0.00 N ATOM 133 CA GLU A 11 -1.209 3.993 -5.468 1.00 0.00 C ATOM 134 C GLU A 11 -2.485 4.758 -5.859 1.00 0.00 C ATOM 135 O GLU A 11 -2.410 5.806 -6.509 1.00 0.00 O ATOM 136 CB GLU A 11 -0.567 3.333 -6.709 1.00 0.00 C ATOM 137 CG GLU A 11 -1.414 2.257 -7.393 1.00 0.00 C ATOM 138 CD GLU A 11 -1.080 2.101 -8.864 1.00 0.00 C ATOM 139 OE1 GLU A 11 -0.063 1.447 -9.177 1.00 0.00 O ATOM 140 OE2 GLU A 11 -1.835 2.632 -9.704 1.00 0.00 O ATOM 0 H GLU A 11 -1.673 2.059 -4.783 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.506 4.717 -5.057 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.342 4.112 -7.438 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.383 2.889 -6.413 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.262 1.304 -6.887 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.469 2.509 -7.288 1.00 0.00 H new ATOM 147 N VAL A 12 -3.643 4.222 -5.457 1.00 0.00 N ATOM 148 CA VAL A 12 -4.938 4.834 -5.753 1.00 0.00 C ATOM 149 C VAL A 12 -5.662 5.203 -4.447 1.00 0.00 C ATOM 150 O VAL A 12 -6.265 6.275 -4.346 1.00 0.00 O ATOM 151 CB VAL A 12 -5.816 3.902 -6.666 1.00 0.00 C ATOM 152 CG1 VAL A 12 -6.145 2.557 -6.005 1.00 0.00 C ATOM 153 CG2 VAL A 12 -7.092 4.606 -7.125 1.00 0.00 C ATOM 0 H VAL A 12 -3.706 3.357 -4.921 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.767 5.753 -6.314 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.209 3.684 -7.545 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.753 1.957 -6.683 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.220 2.026 -5.781 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.696 2.731 -5.081 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.674 3.932 -7.754 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.683 4.891 -6.255 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.831 5.498 -7.694 1.00 0.00 H new ATOM 163 N TYR A 13 -5.585 4.299 -3.463 1.00 0.00 N ATOM 164 CA TYR A 13 -6.211 4.502 -2.170 1.00 0.00 C ATOM 165 C TYR A 13 -5.207 4.297 -1.024 1.00 0.00 C ATOM 166 O TYR A 13 -4.231 3.559 -1.182 1.00 0.00 O ATOM 167 CB TYR A 13 -7.380 3.537 -2.004 1.00 0.00 C ATOM 168 CG TYR A 13 -8.689 4.037 -2.581 1.00 0.00 C ATOM 169 CD1 TYR A 13 -8.976 3.907 -3.936 1.00 0.00 C ATOM 170 CD2 TYR A 13 -9.642 4.632 -1.765 1.00 0.00 C ATOM 171 CE1 TYR A 13 -10.173 4.358 -4.458 1.00 0.00 C ATOM 172 CE2 TYR A 13 -10.841 5.084 -2.280 1.00 0.00 C ATOM 173 CZ TYR A 13 -11.101 4.945 -3.627 1.00 0.00 C ATOM 174 OH TYR A 13 -12.295 5.395 -4.143 1.00 0.00 O ATOM 0 H TYR A 13 -5.087 3.413 -3.549 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.572 5.530 -2.128 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.125 2.590 -2.480 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.519 3.333 -0.942 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.251 3.446 -4.591 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.442 4.743 -0.709 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.380 4.251 -5.513 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.571 5.544 -1.631 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.837 5.782 -3.424 1.00 0.00 H new ATOM 184 N PRO A 14 -5.440 4.952 0.151 1.00 0.00 N ATOM 185 CA PRO A 14 -4.562 4.831 1.337 1.00 0.00 C ATOM 186 C PRO A 14 -4.684 3.456 2.019 1.00 0.00 C ATOM 187 O PRO A 14 -5.306 2.547 1.466 1.00 0.00 O ATOM 188 CB PRO A 14 -5.080 5.950 2.259 1.00 0.00 C ATOM 189 CG PRO A 14 -6.508 6.147 1.874 1.00 0.00 C ATOM 190 CD PRO A 14 -6.574 5.873 0.402 1.00 0.00 C ATOM 0 HA PRO A 14 -3.505 4.920 1.085 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -4.991 5.668 3.308 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.506 6.867 2.125 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.159 5.471 2.427 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.837 7.162 2.098 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.525 5.418 0.124 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.478 6.791 -0.178 1.00 0.00 H new ATOM 198 N CYS A 15 -4.085 3.313 3.215 1.00 0.00 N ATOM 199 CA CYS A 15 -4.152 2.057 3.968 1.00 0.00 C ATOM 200 C CYS A 15 -5.461 1.982 4.771 1.00 0.00 C ATOM 201 O CYS A 15 -6.238 2.944 4.781 1.00 0.00 O ATOM 202 CB CYS A 15 -2.933 1.914 4.882 1.00 0.00 C ATOM 203 SG CYS A 15 -1.326 2.075 4.026 1.00 0.00 S ATOM 0 H CYS A 15 -3.552 4.051 3.676 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.141 1.226 3.263 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.991 2.669 5.666 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.974 0.942 5.373 1.00 0.00 H new ATOM 208 N CYS A 16 -5.700 0.847 5.442 1.00 0.00 N ATOM 209 CA CYS A 16 -6.935 0.654 6.203 1.00 0.00 C ATOM 210 C CYS A 16 -6.690 0.506 7.709 1.00 0.00 C ATOM 211 O CYS A 16 -7.275 1.245 8.507 1.00 0.00 O ATOM 212 CB CYS A 16 -7.686 -0.566 5.664 1.00 0.00 C ATOM 213 SG CYS A 16 -8.006 -0.510 3.869 1.00 0.00 S ATOM 0 H CYS A 16 -5.057 0.055 5.472 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.540 1.552 6.073 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.111 -1.463 5.892 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.637 -0.655 6.189 1.00 0.00 H new ATOM 218 N ASP A 17 -5.827 -0.447 8.090 1.00 0.00 N ATOM 219 CA ASP A 17 -5.520 -0.709 9.506 1.00 0.00 C ATOM 220 C ASP A 17 -4.394 0.197 10.039 1.00 0.00 C ATOM 221 O ASP A 17 -3.863 -0.039 11.132 1.00 0.00 O ATOM 222 CB ASP A 17 -5.145 -2.186 9.691 1.00 0.00 C ATOM 223 CG ASP A 17 -6.334 -3.116 9.527 1.00 0.00 C ATOM 224 OD1 ASP A 17 -7.011 -3.398 10.537 1.00 0.00 O ATOM 225 OD2 ASP A 17 -6.586 -3.561 8.388 1.00 0.00 O ATOM 0 H ASP A 17 -5.328 -1.051 7.437 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.415 -0.480 10.084 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.376 -2.455 8.967 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.713 -2.326 10.682 1.00 0.00 H new ATOM 230 N GLY A 18 -4.055 1.240 9.273 1.00 0.00 N ATOM 231 CA GLY A 18 -2.995 2.164 9.668 1.00 0.00 C ATOM 232 C GLY A 18 -1.625 1.710 9.193 1.00 0.00 C ATOM 233 O GLY A 18 -0.622 1.911 9.882 1.00 0.00 O ATOM 0 H GLY A 18 -4.499 1.462 8.382 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.208 3.153 9.262 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.987 2.261 10.754 1.00 0.00 H new ATOM 237 N LEU A 19 -1.600 1.094 8.003 1.00 0.00 N ATOM 238 CA LEU A 19 -0.371 0.577 7.393 1.00 0.00 C ATOM 239 C LEU A 19 0.434 1.694 6.718 1.00 0.00 C ATOM 240 O LEU A 19 -0.064 2.809 6.532 1.00 0.00 O ATOM 241 CB LEU A 19 -0.726 -0.509 6.364 1.00 0.00 C ATOM 242 CG LEU A 19 -1.616 -1.652 6.883 1.00 0.00 C ATOM 243 CD1 LEU A 19 -2.613 -2.091 5.819 1.00 0.00 C ATOM 244 CD2 LEU A 19 -0.768 -2.834 7.321 1.00 0.00 C ATOM 0 H LEU A 19 -2.434 0.941 7.437 1.00 0.00 H new ATOM 0 HA LEU A 19 0.248 0.150 8.182 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.229 -0.035 5.521 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.200 -0.939 5.982 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.171 -1.279 7.744 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.230 -2.900 6.210 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.249 -1.249 5.546 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.075 -2.439 4.938 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.416 -3.632 7.685 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.185 -3.197 6.474 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.094 -2.522 8.119 1.00 0.00 H new ATOM 256 N ILE A 20 1.681 1.376 6.365 1.00 0.00 N ATOM 257 CA ILE A 20 2.582 2.324 5.709 1.00 0.00 C ATOM 258 C ILE A 20 2.815 1.914 4.255 1.00 0.00 C ATOM 259 O ILE A 20 2.892 0.726 3.940 1.00 0.00 O ATOM 260 CB ILE A 20 3.951 2.420 6.456 1.00 0.00 C ATOM 261 CG1 ILE A 20 3.748 2.905 7.901 1.00 0.00 C ATOM 262 CG2 ILE A 20 4.929 3.350 5.723 1.00 0.00 C ATOM 263 CD1 ILE A 20 4.602 2.174 8.918 1.00 0.00 C ATOM 0 H ILE A 20 2.093 0.457 6.525 1.00 0.00 H new ATOM 0 HA ILE A 20 2.108 3.305 5.737 1.00 0.00 H new ATOM 0 HB ILE A 20 4.383 1.420 6.474 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.972 3.971 7.951 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.698 2.787 8.170 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.870 3.393 6.271 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.111 2.968 4.718 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.501 4.350 5.659 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.403 2.572 9.913 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.362 1.111 8.897 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.656 2.313 8.676 1.00 0.00 H new ATOM 275 N CYS A 21 2.935 2.919 3.382 1.00 0.00 N ATOM 276 CA CYS A 21 3.189 2.699 1.959 1.00 0.00 C ATOM 277 C CYS A 21 4.679 2.468 1.718 1.00 0.00 C ATOM 278 O CYS A 21 5.486 3.405 1.748 1.00 0.00 O ATOM 279 CB CYS A 21 2.693 3.896 1.149 1.00 0.00 C ATOM 280 SG CYS A 21 0.892 3.917 0.873 1.00 0.00 S ATOM 0 H CYS A 21 2.859 3.902 3.642 1.00 0.00 H new ATOM 0 HA CYS A 21 2.647 1.811 1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.981 4.813 1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.197 3.901 0.183 1.00 0.00 H new ATOM 285 N TYR A 22 5.032 1.197 1.501 1.00 0.00 N ATOM 286 CA TYR A 22 6.412 0.798 1.265 1.00 0.00 C ATOM 287 C TYR A 22 6.827 1.046 -0.188 1.00 0.00 C ATOM 288 O TYR A 22 6.032 0.817 -1.097 1.00 0.00 O ATOM 289 CB TYR A 22 6.597 -0.678 1.607 1.00 0.00 C ATOM 290 CG TYR A 22 6.800 -0.934 3.081 1.00 0.00 C ATOM 291 CD1 TYR A 22 8.072 -0.911 3.634 1.00 0.00 C ATOM 292 CD2 TYR A 22 5.724 -1.199 3.918 1.00 0.00 C ATOM 293 CE1 TYR A 22 8.270 -1.141 4.980 1.00 0.00 C ATOM 294 CE2 TYR A 22 5.912 -1.430 5.267 1.00 0.00 C ATOM 295 CZ TYR A 22 7.188 -1.400 5.794 1.00 0.00 C ATOM 296 OH TYR A 22 7.379 -1.633 7.136 1.00 0.00 O ATOM 0 H TYR A 22 4.368 0.423 1.485 1.00 0.00 H new ATOM 0 HA TYR A 22 7.048 1.406 1.909 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.723 -1.234 1.267 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.455 -1.065 1.058 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.923 -0.709 3.000 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.725 -1.225 3.508 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.267 -1.118 5.394 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.065 -1.633 5.906 1.00 0.00 H new ATOM 0 HH TYR A 22 6.531 -1.515 7.612 1.00 0.00 H new ATOM 306 N PRO A 23 8.086 1.519 -0.422 1.00 0.00 N ATOM 307 CA PRO A 23 8.603 1.788 -1.779 1.00 0.00 C ATOM 308 C PRO A 23 8.849 0.490 -2.572 1.00 0.00 C ATOM 309 O PRO A 23 9.985 0.150 -2.923 1.00 0.00 O ATOM 310 CB PRO A 23 9.913 2.549 -1.511 1.00 0.00 C ATOM 311 CG PRO A 23 10.352 2.112 -0.152 1.00 0.00 C ATOM 312 CD PRO A 23 9.093 1.829 0.622 1.00 0.00 C ATOM 0 HA PRO A 23 7.901 2.351 -2.394 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.666 2.312 -2.263 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.756 3.627 -1.546 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.980 1.223 -0.212 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.943 2.888 0.335 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.227 0.992 1.307 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.793 2.688 1.222 1.00 0.00 H new ATOM 320 N THR A 24 7.752 -0.219 -2.841 1.00 0.00 N ATOM 321 CA THR A 24 7.793 -1.491 -3.561 1.00 0.00 C ATOM 322 C THR A 24 7.539 -1.283 -5.050 1.00 0.00 C ATOM 323 O THR A 24 6.840 -0.342 -5.440 1.00 0.00 O ATOM 324 CB THR A 24 6.758 -2.496 -2.994 1.00 0.00 C ATOM 325 OG1 THR A 24 5.425 -2.032 -3.235 1.00 0.00 O ATOM 326 CG2 THR A 24 6.952 -2.695 -1.495 1.00 0.00 C ATOM 0 H THR A 24 6.813 0.072 -2.567 1.00 0.00 H new ATOM 0 HA THR A 24 8.792 -1.906 -3.424 1.00 0.00 H new ATOM 0 HB THR A 24 6.912 -3.448 -3.502 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.208 -2.140 -4.184 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.213 -3.405 -1.124 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.953 -3.082 -1.306 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.829 -1.741 -0.982 1.00 0.00 H new ATOM 334 N PHE A 25 8.109 -2.165 -5.869 1.00 0.00 N ATOM 335 CA PHE A 25 7.952 -2.075 -7.314 1.00 0.00 C ATOM 336 C PHE A 25 6.993 -3.144 -7.847 1.00 0.00 C ATOM 337 O PHE A 25 6.968 -4.265 -7.331 1.00 0.00 O ATOM 338 CB PHE A 25 9.312 -2.187 -8.008 1.00 0.00 C ATOM 339 CG PHE A 25 9.896 -0.859 -8.409 1.00 0.00 C ATOM 340 CD1 PHE A 25 10.498 -0.029 -7.471 1.00 0.00 C ATOM 341 CD2 PHE A 25 9.845 -0.441 -9.730 1.00 0.00 C ATOM 342 CE1 PHE A 25 11.033 1.188 -7.845 1.00 0.00 C ATOM 343 CE2 PHE A 25 10.377 0.777 -10.108 1.00 0.00 C ATOM 344 CZ PHE A 25 10.972 1.592 -9.165 1.00 0.00 C ATOM 0 H PHE A 25 8.682 -2.948 -5.554 1.00 0.00 H new ATOM 0 HA PHE A 25 7.519 -1.100 -7.538 1.00 0.00 H new ATOM 0 HB2 PHE A 25 10.010 -2.695 -7.342 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.207 -2.811 -8.895 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.548 -0.339 -6.438 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.384 -1.075 -10.473 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.499 1.824 -7.106 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.328 1.091 -11.140 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.389 2.544 -9.459 1.00 0.00 H new ATOM 354 N PRO A 26 6.186 -2.804 -8.896 1.00 0.00 N ATOM 355 CA PRO A 26 6.185 -1.474 -9.543 1.00 0.00 C ATOM 356 C PRO A 26 5.432 -0.410 -8.734 1.00 0.00 C ATOM 357 O PRO A 26 5.780 0.774 -8.784 1.00 0.00 O ATOM 358 CB PRO A 26 5.471 -1.714 -10.880 1.00 0.00 C ATOM 359 CG PRO A 26 5.159 -3.178 -10.944 1.00 0.00 C ATOM 360 CD PRO A 26 5.208 -3.696 -9.535 1.00 0.00 C ATOM 0 HA PRO A 26 7.200 -1.089 -9.642 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.559 -1.121 -10.944 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.104 -1.416 -11.716 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.175 -3.344 -11.383 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.881 -3.700 -11.573 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.233 -3.642 -9.050 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.526 -4.738 -9.498 1.00 0.00 H new ATOM 368 N GLU A 27 4.405 -0.847 -7.998 1.00 0.00 N ATOM 369 CA GLU A 27 3.590 0.055 -7.178 1.00 0.00 C ATOM 370 C GLU A 27 3.753 -0.259 -5.677 1.00 0.00 C ATOM 371 O GLU A 27 3.889 -1.430 -5.313 1.00 0.00 O ATOM 372 CB GLU A 27 2.105 -0.014 -7.599 1.00 0.00 C ATOM 373 CG GLU A 27 1.520 -1.424 -7.711 1.00 0.00 C ATOM 374 CD GLU A 27 0.280 -1.473 -8.585 1.00 0.00 C ATOM 375 OE1 GLU A 27 -0.769 -0.947 -8.161 1.00 0.00 O ATOM 376 OE2 GLU A 27 0.360 -2.041 -9.695 1.00 0.00 O ATOM 0 H GLU A 27 4.118 -1.825 -7.954 1.00 0.00 H new ATOM 0 HA GLU A 27 3.943 1.073 -7.345 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.514 0.550 -6.878 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.994 0.485 -8.562 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.275 -2.095 -8.120 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.273 -1.791 -6.715 1.00 0.00 H new ATOM 383 N PRO A 28 3.735 0.781 -4.778 1.00 0.00 N ATOM 384 CA PRO A 28 3.890 0.584 -3.316 1.00 0.00 C ATOM 385 C PRO A 28 2.757 -0.232 -2.684 1.00 0.00 C ATOM 386 O PRO A 28 1.656 -0.313 -3.235 1.00 0.00 O ATOM 387 CB PRO A 28 3.892 2.013 -2.752 1.00 0.00 C ATOM 388 CG PRO A 28 3.241 2.855 -3.794 1.00 0.00 C ATOM 389 CD PRO A 28 3.579 2.220 -5.112 1.00 0.00 C ATOM 0 HA PRO A 28 4.793 0.015 -3.095 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.346 2.063 -1.810 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.908 2.354 -2.551 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.162 2.894 -3.645 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.606 3.881 -3.750 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.790 2.377 -5.847 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.494 2.635 -5.534 1.00 0.00 H new ATOM 397 N ILE A 29 3.050 -0.830 -1.524 1.00 0.00 N ATOM 398 CA ILE A 29 2.077 -1.650 -0.794 1.00 0.00 C ATOM 399 C ILE A 29 1.915 -1.121 0.634 1.00 0.00 C ATOM 400 O ILE A 29 2.832 -0.504 1.185 1.00 0.00 O ATOM 401 CB ILE A 29 2.501 -3.161 -0.757 1.00 0.00 C ATOM 402 CG1 ILE A 29 3.023 -3.658 -2.137 1.00 0.00 C ATOM 403 CG2 ILE A 29 1.362 -4.063 -0.260 1.00 0.00 C ATOM 404 CD1 ILE A 29 2.057 -3.505 -3.316 1.00 0.00 C ATOM 0 H ILE A 29 3.960 -0.760 -1.068 1.00 0.00 H new ATOM 0 HA ILE A 29 1.125 -1.583 -1.321 1.00 0.00 H new ATOM 0 HB ILE A 29 3.323 -3.229 -0.045 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.940 -3.118 -2.372 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.288 -4.711 -2.045 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.697 -5.100 -0.250 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.075 -3.764 0.748 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.504 -3.966 -0.925 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.527 -3.884 -4.223 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.147 -4.070 -3.116 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.809 -2.452 -3.449 1.00 0.00 H new ATOM 416 N CYS A 30 0.740 -1.375 1.219 1.00 0.00 N ATOM 417 CA CYS A 30 0.429 -0.940 2.578 1.00 0.00 C ATOM 418 C CYS A 30 0.849 -2.005 3.601 1.00 0.00 C ATOM 419 O CYS A 30 0.359 -3.140 3.563 1.00 0.00 O ATOM 420 CB CYS A 30 -1.071 -0.653 2.699 1.00 0.00 C ATOM 421 SG CYS A 30 -1.555 1.056 2.283 1.00 0.00 S ATOM 0 H CYS A 30 -0.017 -1.886 0.764 1.00 0.00 H new ATOM 0 HA CYS A 30 0.988 -0.028 2.788 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.612 -1.339 2.047 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.387 -0.868 3.720 1.00 0.00 H new ATOM 426 N GLY A 31 1.764 -1.627 4.502 1.00 0.00 N ATOM 427 CA GLY A 31 2.248 -2.547 5.524 1.00 0.00 C ATOM 428 C GLY A 31 2.763 -1.839 6.764 1.00 0.00 C ATOM 429 O GLY A 31 3.359 -0.762 6.667 1.00 0.00 O ATOM 0 H GLY A 31 2.178 -0.696 4.540 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.442 -3.223 5.807 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.046 -3.160 5.105 1.00 0.00 H new ATOM 433 N VAL A 32 2.534 -2.456 7.932 1.00 0.00 N ATOM 434 CA VAL A 32 2.980 -1.901 9.219 1.00 0.00 C ATOM 435 C VAL A 32 4.386 -2.396 9.581 1.00 0.00 C ATOM 436 O VAL A 32 5.318 -1.564 9.591 1.00 0.00 O ATOM 437 CB VAL A 32 1.998 -2.219 10.395 1.00 0.00 C ATOM 438 CG1 VAL A 32 0.845 -1.229 10.428 1.00 0.00 C ATOM 439 CG2 VAL A 32 1.454 -3.648 10.326 1.00 0.00 C ATOM 440 OXT VAL A 32 4.541 -3.609 9.840 1.00 0.00 O ATOM 0 H VAL A 32 2.040 -3.345 8.012 1.00 0.00 H new ATOM 0 HA VAL A 32 2.997 -0.819 9.084 1.00 0.00 H new ATOM 0 HB VAL A 32 2.575 -2.125 11.315 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.179 -1.474 11.255 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.235 -0.220 10.563 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.293 -1.282 9.489 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.777 -3.821 11.163 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.915 -3.787 9.389 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.282 -4.355 10.377 1.00 0.00 H new