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 39:sc= 0.0488 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 167:sc= 0.00464 USER MOD Single : A 24 THR OG1 : rot 74:sc= -3.09! USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 -10.498 1.346 0.524 1.00 0.00 N ATOM 40 CA CYS A 3 -9.118 1.596 0.953 1.00 0.00 C ATOM 41 C CYS A 3 -8.231 0.369 0.729 1.00 0.00 C ATOM 42 O CYS A 3 -8.722 -0.761 0.666 1.00 0.00 O ATOM 43 CB CYS A 3 -9.083 2.013 2.431 1.00 0.00 C ATOM 44 SG CYS A 3 -9.616 0.718 3.604 1.00 0.00 S ATOM 0 HA CYS A 3 -8.724 2.410 0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.067 2.317 2.684 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.720 2.888 2.563 1.00 0.00 H new ATOM 49 N ALA A 4 -6.920 0.616 0.610 1.00 0.00 N ATOM 50 CA ALA A 4 -5.932 -0.442 0.400 1.00 0.00 C ATOM 51 C ALA A 4 -5.520 -1.075 1.734 1.00 0.00 C ATOM 52 O ALA A 4 -5.006 -0.391 2.621 1.00 0.00 O ATOM 53 CB ALA A 4 -4.719 0.120 -0.335 1.00 0.00 C ATOM 0 H ALA A 4 -6.519 1.553 0.657 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.380 -1.224 -0.213 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.987 -0.673 -0.488 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.031 0.518 -1.301 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.271 0.917 0.258 1.00 0.00 H new ATOM 59 N GLU A 5 -5.760 -2.385 1.862 1.00 0.00 N ATOM 60 CA GLU A 5 -5.442 -3.125 3.090 1.00 0.00 C ATOM 61 C GLU A 5 -3.999 -3.674 3.061 1.00 0.00 C ATOM 62 O GLU A 5 -3.145 -3.142 2.346 1.00 0.00 O ATOM 63 CB GLU A 5 -6.492 -4.242 3.324 1.00 0.00 C ATOM 64 CG GLU A 5 -6.528 -5.338 2.261 1.00 0.00 C ATOM 65 CD GLU A 5 -7.721 -6.262 2.412 1.00 0.00 C ATOM 66 OE1 GLU A 5 -7.597 -7.277 3.129 1.00 0.00 O ATOM 67 OE2 GLU A 5 -8.777 -5.968 1.815 1.00 0.00 O ATOM 0 H GLU A 5 -6.175 -2.957 1.127 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.491 -2.438 3.935 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.297 -4.704 4.292 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.479 -3.783 3.383 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.552 -4.879 1.273 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.611 -5.924 2.318 1.00 0.00 H new ATOM 74 N GLU A 6 -3.745 -4.738 3.842 1.00 0.00 N ATOM 75 CA GLU A 6 -2.416 -5.361 3.924 1.00 0.00 C ATOM 76 C GLU A 6 -2.173 -6.318 2.748 1.00 0.00 C ATOM 77 O GLU A 6 -2.831 -7.359 2.631 1.00 0.00 O ATOM 78 CB GLU A 6 -2.226 -6.087 5.279 1.00 0.00 C ATOM 79 CG GLU A 6 -3.335 -7.072 5.655 1.00 0.00 C ATOM 80 CD GLU A 6 -3.088 -7.748 6.990 1.00 0.00 C ATOM 81 OE1 GLU A 6 -2.445 -8.817 7.003 1.00 0.00 O ATOM 82 OE2 GLU A 6 -3.536 -7.205 8.022 1.00 0.00 O ATOM 0 H GLU A 6 -4.449 -5.186 4.429 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.674 -4.565 3.861 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.278 -6.625 5.254 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.147 -5.337 6.066 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.288 -6.544 5.690 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.420 -7.831 4.878 1.00 0.00 H new ATOM 89 N GLY A 7 -1.230 -5.937 1.885 1.00 0.00 N ATOM 90 CA GLY A 7 -0.898 -6.743 0.717 1.00 0.00 C ATOM 91 C GLY A 7 -1.468 -6.169 -0.572 1.00 0.00 C ATOM 92 O GLY A 7 -1.402 -6.816 -1.622 1.00 0.00 O ATOM 0 H GLY A 7 -0.687 -5.079 1.975 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.186 -6.819 0.629 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.278 -7.755 0.859 1.00 0.00 H new ATOM 96 N GLU A 8 -2.026 -4.957 -0.484 1.00 0.00 N ATOM 97 CA GLU A 8 -2.614 -4.274 -1.637 1.00 0.00 C ATOM 98 C GLU A 8 -1.839 -2.998 -1.957 1.00 0.00 C ATOM 99 O GLU A 8 -1.135 -2.461 -1.095 1.00 0.00 O ATOM 100 CB GLU A 8 -4.092 -3.945 -1.372 1.00 0.00 C ATOM 101 CG GLU A 8 -5.026 -5.149 -1.440 1.00 0.00 C ATOM 102 CD GLU A 8 -5.345 -5.575 -2.863 1.00 0.00 C ATOM 103 OE1 GLU A 8 -4.600 -6.414 -3.412 1.00 0.00 O ATOM 104 OE2 GLU A 8 -6.339 -5.069 -3.426 1.00 0.00 O ATOM 0 H GLU A 8 -2.082 -4.426 0.385 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.554 -4.942 -2.497 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.179 -3.488 -0.386 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.422 -3.202 -2.098 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.570 -5.985 -0.910 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.955 -4.911 -0.921 1.00 0.00 H new ATOM 111 N SER A 9 -1.986 -2.514 -3.195 1.00 0.00 N ATOM 112 CA SER A 9 -1.299 -1.303 -3.650 1.00 0.00 C ATOM 113 C SER A 9 -2.008 -0.036 -3.174 1.00 0.00 C ATOM 114 O SER A 9 -3.226 0.095 -3.323 1.00 0.00 O ATOM 115 CB SER A 9 -1.195 -1.299 -5.175 1.00 0.00 C ATOM 116 OG SER A 9 -2.471 -1.445 -5.779 1.00 0.00 O ATOM 0 H SER A 9 -2.579 -2.947 -3.903 1.00 0.00 H new ATOM 0 HA SER A 9 -0.299 -1.309 -3.216 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.737 -0.368 -5.508 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.542 -2.109 -5.499 1.00 0.00 H new ATOM 0 HG SER A 9 -3.134 -0.934 -5.270 1.00 0.00 H new ATOM 122 N CYS A 10 -1.227 0.884 -2.605 1.00 0.00 N ATOM 123 CA CYS A 10 -1.758 2.151 -2.102 1.00 0.00 C ATOM 124 C CYS A 10 -1.494 3.291 -3.099 1.00 0.00 C ATOM 125 O CYS A 10 -1.364 4.461 -2.717 1.00 0.00 O ATOM 126 CB CYS A 10 -1.158 2.467 -0.725 1.00 0.00 C ATOM 127 SG CYS A 10 0.641 2.747 -0.729 1.00 0.00 S ATOM 0 H CYS A 10 -0.221 0.774 -2.481 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.838 2.056 -1.991 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.650 3.353 -0.324 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.383 1.643 -0.047 1.00 0.00 H new ATOM 132 N GLU A 11 -1.444 2.931 -4.390 1.00 0.00 N ATOM 133 CA GLU A 11 -1.201 3.893 -5.474 1.00 0.00 C ATOM 134 C GLU A 11 -2.502 4.574 -5.934 1.00 0.00 C ATOM 135 O GLU A 11 -2.464 5.546 -6.696 1.00 0.00 O ATOM 136 CB GLU A 11 -0.498 3.192 -6.658 1.00 0.00 C ATOM 137 CG GLU A 11 -1.314 2.088 -7.344 1.00 0.00 C ATOM 138 CD GLU A 11 -2.034 2.580 -8.584 1.00 0.00 C ATOM 139 OE1 GLU A 11 -1.442 2.512 -9.682 1.00 0.00 O ATOM 140 OE2 GLU A 11 -3.190 3.036 -8.457 1.00 0.00 O ATOM 0 H GLU A 11 -1.570 1.971 -4.710 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.547 4.676 -5.089 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.238 3.945 -7.402 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.437 2.761 -6.300 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.651 1.267 -7.615 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.043 1.689 -6.639 1.00 0.00 H new ATOM 147 N VAL A 12 -3.638 4.052 -5.460 1.00 0.00 N ATOM 148 CA VAL A 12 -4.952 4.582 -5.812 1.00 0.00 C ATOM 149 C VAL A 12 -5.708 5.004 -4.539 1.00 0.00 C ATOM 150 O VAL A 12 -6.418 6.014 -4.537 1.00 0.00 O ATOM 151 CB VAL A 12 -5.764 3.548 -6.669 1.00 0.00 C ATOM 152 CG1 VAL A 12 -6.090 2.262 -5.902 1.00 0.00 C ATOM 153 CG2 VAL A 12 -7.029 4.172 -7.250 1.00 0.00 C ATOM 0 H VAL A 12 -3.669 3.254 -4.825 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.823 5.470 -6.431 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.113 3.264 -7.496 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.652 1.586 -6.547 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.164 1.779 -5.591 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.686 2.504 -5.022 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.566 3.427 -7.837 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.667 4.523 -6.439 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.759 5.013 -7.889 1.00 0.00 H new ATOM 163 N TYR A 13 -5.539 4.215 -3.471 1.00 0.00 N ATOM 164 CA TYR A 13 -6.175 4.484 -2.187 1.00 0.00 C ATOM 165 C TYR A 13 -5.195 4.261 -1.024 1.00 0.00 C ATOM 166 O TYR A 13 -4.266 3.460 -1.144 1.00 0.00 O ATOM 167 CB TYR A 13 -7.409 3.599 -1.997 1.00 0.00 C ATOM 168 CG TYR A 13 -8.671 4.157 -2.624 1.00 0.00 C ATOM 169 CD1 TYR A 13 -8.928 3.997 -3.983 1.00 0.00 C ATOM 170 CD2 TYR A 13 -9.608 4.837 -1.856 1.00 0.00 C ATOM 171 CE1 TYR A 13 -10.078 4.503 -4.556 1.00 0.00 C ATOM 172 CE2 TYR A 13 -10.762 5.344 -2.423 1.00 0.00 C ATOM 173 CZ TYR A 13 -10.993 5.176 -3.771 1.00 0.00 C ATOM 174 OH TYR A 13 -12.140 5.680 -4.339 1.00 0.00 O ATOM 0 H TYR A 13 -4.959 3.376 -3.478 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.483 5.530 -2.187 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.208 2.616 -2.424 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.579 3.455 -0.930 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.216 3.468 -4.599 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.432 4.972 -0.799 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.261 4.373 -5.612 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.480 5.870 -1.812 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.678 6.124 -3.651 1.00 0.00 H new ATOM 184 N PRO A 14 -5.397 4.968 0.129 1.00 0.00 N ATOM 185 CA PRO A 14 -4.528 4.842 1.325 1.00 0.00 C ATOM 186 C PRO A 14 -4.675 3.480 2.027 1.00 0.00 C ATOM 187 O PRO A 14 -5.348 2.588 1.507 1.00 0.00 O ATOM 188 CB PRO A 14 -5.027 5.980 2.233 1.00 0.00 C ATOM 189 CG PRO A 14 -6.439 6.222 1.821 1.00 0.00 C ATOM 190 CD PRO A 14 -6.483 5.953 0.347 1.00 0.00 C ATOM 0 HA PRO A 14 -3.470 4.906 1.072 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -4.967 5.699 3.284 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.421 6.878 2.108 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.122 5.565 2.359 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.741 7.246 2.041 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.451 5.554 0.043 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.318 6.863 -0.230 1.00 0.00 H new ATOM 198 N CYS A 15 -4.042 3.329 3.203 1.00 0.00 N ATOM 199 CA CYS A 15 -4.124 2.085 3.975 1.00 0.00 C ATOM 200 C CYS A 15 -5.435 2.036 4.779 1.00 0.00 C ATOM 201 O CYS A 15 -6.197 3.008 4.779 1.00 0.00 O ATOM 202 CB CYS A 15 -2.907 1.941 4.893 1.00 0.00 C ATOM 203 SG CYS A 15 -1.296 2.099 4.045 1.00 0.00 S ATOM 0 H CYS A 15 -3.470 4.054 3.636 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.122 1.244 3.282 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.967 2.697 5.676 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.951 0.969 5.384 1.00 0.00 H new ATOM 208 N CYS A 16 -5.690 0.911 5.460 1.00 0.00 N ATOM 209 CA CYS A 16 -6.929 0.743 6.221 1.00 0.00 C ATOM 210 C CYS A 16 -6.685 0.572 7.727 1.00 0.00 C ATOM 211 O CYS A 16 -7.229 1.337 8.531 1.00 0.00 O ATOM 212 CB CYS A 16 -7.707 -0.456 5.674 1.00 0.00 C ATOM 213 SG CYS A 16 -7.953 -0.422 3.867 1.00 0.00 S ATOM 0 H CYS A 16 -5.058 0.111 5.498 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.511 1.657 6.100 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.178 -1.371 5.941 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.681 -0.497 6.162 1.00 0.00 H new ATOM 218 N ASP A 17 -5.871 -0.426 8.100 1.00 0.00 N ATOM 219 CA ASP A 17 -5.575 -0.716 9.515 1.00 0.00 C ATOM 220 C ASP A 17 -4.426 0.146 10.066 1.00 0.00 C ATOM 221 O ASP A 17 -3.909 -0.118 11.159 1.00 0.00 O ATOM 222 CB ASP A 17 -5.245 -2.206 9.679 1.00 0.00 C ATOM 223 CG ASP A 17 -6.460 -3.098 9.500 1.00 0.00 C ATOM 224 OD1 ASP A 17 -6.725 -3.519 8.355 1.00 0.00 O ATOM 225 OD2 ASP A 17 -7.146 -3.376 10.507 1.00 0.00 O ATOM 0 H ASP A 17 -5.404 -1.049 7.441 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.465 -0.466 10.093 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.483 -2.487 8.952 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.819 -2.373 10.668 1.00 0.00 H new ATOM 230 N GLY A 18 -4.049 1.191 9.317 1.00 0.00 N ATOM 231 CA GLY A 18 -2.964 2.075 9.733 1.00 0.00 C ATOM 232 C GLY A 18 -1.608 1.599 9.241 1.00 0.00 C ATOM 233 O GLY A 18 -0.604 1.729 9.947 1.00 0.00 O ATOM 0 H GLY A 18 -4.479 1.440 8.426 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.152 3.080 9.355 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.950 2.141 10.821 1.00 0.00 H new ATOM 237 N LEU A 19 -1.595 1.045 8.023 1.00 0.00 N ATOM 238 CA LEU A 19 -0.380 0.524 7.393 1.00 0.00 C ATOM 239 C LEU A 19 0.429 1.647 6.735 1.00 0.00 C ATOM 240 O LEU A 19 -0.046 2.780 6.622 1.00 0.00 O ATOM 241 CB LEU A 19 -0.757 -0.537 6.346 1.00 0.00 C ATOM 242 CG LEU A 19 -1.650 -1.683 6.850 1.00 0.00 C ATOM 243 CD1 LEU A 19 -2.669 -2.081 5.791 1.00 0.00 C ATOM 244 CD2 LEU A 19 -0.810 -2.886 7.244 1.00 0.00 C ATOM 0 H LEU A 19 -2.430 0.946 7.446 1.00 0.00 H new ATOM 0 HA LEU A 19 0.241 0.071 8.166 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.266 -0.041 5.520 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.161 -0.966 5.944 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.185 -1.328 7.731 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.289 -2.893 6.170 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.299 -1.224 5.552 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.149 -2.411 4.892 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.462 -3.685 7.598 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.245 -3.234 6.379 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.119 -2.603 8.038 1.00 0.00 H new ATOM 256 N ILE A 20 1.649 1.314 6.306 1.00 0.00 N ATOM 257 CA ILE A 20 2.541 2.278 5.665 1.00 0.00 C ATOM 258 C ILE A 20 2.806 1.882 4.213 1.00 0.00 C ATOM 259 O ILE A 20 2.906 0.696 3.889 1.00 0.00 O ATOM 260 CB ILE A 20 3.890 2.397 6.443 1.00 0.00 C ATOM 261 CG1 ILE A 20 3.644 2.895 7.875 1.00 0.00 C ATOM 262 CG2 ILE A 20 4.882 3.325 5.735 1.00 0.00 C ATOM 263 CD1 ILE A 20 3.540 1.782 8.895 1.00 0.00 C ATOM 0 H ILE A 20 2.042 0.377 6.393 1.00 0.00 H new ATOM 0 HA ILE A 20 2.048 3.250 5.680 1.00 0.00 H new ATOM 0 HB ILE A 20 4.329 1.400 6.476 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.455 3.565 8.162 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.725 3.481 7.894 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.806 3.378 6.311 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.097 2.936 4.740 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.450 4.322 5.650 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.366 2.209 9.883 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.711 1.125 8.633 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.468 1.210 8.905 1.00 0.00 H new ATOM 275 N CYS A 21 2.927 2.896 3.352 1.00 0.00 N ATOM 276 CA CYS A 21 3.205 2.697 1.931 1.00 0.00 C ATOM 277 C CYS A 21 4.698 2.458 1.712 1.00 0.00 C ATOM 278 O CYS A 21 5.511 3.392 1.756 1.00 0.00 O ATOM 279 CB CYS A 21 2.734 3.911 1.131 1.00 0.00 C ATOM 280 SG CYS A 21 0.935 3.975 0.861 1.00 0.00 S ATOM 0 H CYS A 21 2.835 3.875 3.622 1.00 0.00 H new ATOM 0 HA CYS A 21 2.661 1.818 1.584 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.044 4.817 1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.236 3.911 0.163 1.00 0.00 H new ATOM 285 N TYR A 22 5.047 1.187 1.498 1.00 0.00 N ATOM 286 CA TYR A 22 6.428 0.781 1.276 1.00 0.00 C ATOM 287 C TYR A 22 6.858 1.029 -0.171 1.00 0.00 C ATOM 288 O TYR A 22 6.068 0.804 -1.086 1.00 0.00 O ATOM 289 CB TYR A 22 6.602 -0.695 1.621 1.00 0.00 C ATOM 290 CG TYR A 22 6.792 -0.950 3.097 1.00 0.00 C ATOM 291 CD1 TYR A 22 8.061 -0.931 3.660 1.00 0.00 C ATOM 292 CD2 TYR A 22 5.708 -1.204 3.925 1.00 0.00 C ATOM 293 CE1 TYR A 22 8.245 -1.160 5.009 1.00 0.00 C ATOM 294 CE2 TYR A 22 5.884 -1.434 5.276 1.00 0.00 C ATOM 295 CZ TYR A 22 7.154 -1.412 5.814 1.00 0.00 C ATOM 296 OH TYR A 22 7.333 -1.639 7.158 1.00 0.00 O ATOM 0 H TYR A 22 4.379 0.416 1.475 1.00 0.00 H new ATOM 0 HA TYR A 22 7.062 1.384 1.926 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.728 -1.246 1.275 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.462 -1.088 1.079 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.918 -0.734 3.033 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.712 -1.222 3.507 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.239 -1.142 5.432 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.031 -1.630 5.908 1.00 0.00 H new ATOM 0 HH TYR A 22 6.468 -1.594 7.616 1.00 0.00 H new ATOM 306 N PRO A 23 8.120 1.496 -0.394 1.00 0.00 N ATOM 307 CA PRO A 23 8.648 1.767 -1.748 1.00 0.00 C ATOM 308 C PRO A 23 8.877 0.474 -2.552 1.00 0.00 C ATOM 309 O PRO A 23 10.011 0.122 -2.906 1.00 0.00 O ATOM 310 CB PRO A 23 9.969 2.505 -1.465 1.00 0.00 C ATOM 311 CG PRO A 23 10.389 2.061 -0.105 1.00 0.00 C ATOM 312 CD PRO A 23 9.118 1.800 0.658 1.00 0.00 C ATOM 0 HA PRO A 23 7.957 2.345 -2.362 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.725 2.256 -2.210 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.830 3.586 -1.500 1.00 0.00 H new ATOM 0 HG2 PRO A 23 11.002 1.162 -0.160 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.989 2.826 0.387 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.233 0.966 1.351 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.823 2.667 1.249 1.00 0.00 H new ATOM 320 N THR A 24 7.773 -0.220 -2.830 1.00 0.00 N ATOM 321 CA THR A 24 7.799 -1.484 -3.564 1.00 0.00 C ATOM 322 C THR A 24 7.541 -1.258 -5.050 1.00 0.00 C ATOM 323 O THR A 24 6.869 -0.291 -5.428 1.00 0.00 O ATOM 324 CB THR A 24 6.757 -2.485 -3.003 1.00 0.00 C ATOM 325 OG1 THR A 24 5.426 -2.005 -3.237 1.00 0.00 O ATOM 326 CG2 THR A 24 6.953 -2.701 -1.507 1.00 0.00 C ATOM 0 H THR A 24 6.838 0.078 -2.553 1.00 0.00 H new ATOM 0 HA THR A 24 8.794 -1.909 -3.436 1.00 0.00 H new ATOM 0 HB THR A 24 6.901 -3.434 -3.519 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.205 -2.103 -4.187 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.208 -3.408 -1.141 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.951 -3.099 -1.325 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.840 -1.751 -0.984 1.00 0.00 H new ATOM 334 N PHE A 25 8.075 -2.150 -5.882 1.00 0.00 N ATOM 335 CA PHE A 25 7.907 -2.046 -7.325 1.00 0.00 C ATOM 336 C PHE A 25 6.940 -3.107 -7.859 1.00 0.00 C ATOM 337 O PHE A 25 6.919 -4.234 -7.354 1.00 0.00 O ATOM 338 CB PHE A 25 9.259 -2.155 -8.031 1.00 0.00 C ATOM 339 CG PHE A 25 9.839 -0.827 -8.438 1.00 0.00 C ATOM 340 CD1 PHE A 25 10.450 0.001 -7.507 1.00 0.00 C ATOM 341 CD2 PHE A 25 9.771 -0.405 -9.758 1.00 0.00 C ATOM 342 CE1 PHE A 25 10.981 1.221 -7.884 1.00 0.00 C ATOM 343 CE2 PHE A 25 10.298 0.812 -10.140 1.00 0.00 C ATOM 344 CZ PHE A 25 10.905 1.626 -9.203 1.00 0.00 C ATOM 0 H PHE A 25 8.627 -2.952 -5.579 1.00 0.00 H new ATOM 0 HA PHE A 25 7.476 -1.067 -7.536 1.00 0.00 H new ATOM 0 HB2 PHE A 25 9.963 -2.662 -7.371 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.147 -2.779 -8.917 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.512 -0.311 -6.475 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.300 -1.037 -10.496 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.454 1.856 -7.149 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.236 1.128 -11.171 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.320 2.578 -9.501 1.00 0.00 H new ATOM 354 N PRO A 26 6.123 -2.756 -8.896 1.00 0.00 N ATOM 355 CA PRO A 26 6.114 -1.421 -9.530 1.00 0.00 C ATOM 356 C PRO A 26 5.398 -0.355 -8.689 1.00 0.00 C ATOM 357 O PRO A 26 5.811 0.808 -8.677 1.00 0.00 O ATOM 358 CB PRO A 26 5.365 -1.637 -10.851 1.00 0.00 C ATOM 359 CG PRO A 26 5.065 -3.102 -10.937 1.00 0.00 C ATOM 360 CD PRO A 26 5.142 -3.644 -9.538 1.00 0.00 C ATOM 0 HA PRO A 26 7.130 -1.046 -9.654 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.446 -1.051 -10.876 1.00 0.00 H new ATOM 0 HB3 PRO A 26 5.971 -1.315 -11.698 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.076 -3.270 -11.363 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.781 -3.606 -11.587 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.175 -3.607 -9.037 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.469 -4.684 -9.525 1.00 0.00 H new ATOM 368 N GLU A 27 4.327 -0.764 -7.995 1.00 0.00 N ATOM 369 CA GLU A 27 3.554 0.150 -7.150 1.00 0.00 C ATOM 370 C GLU A 27 3.735 -0.184 -5.657 1.00 0.00 C ATOM 371 O GLU A 27 3.866 -1.361 -5.310 1.00 0.00 O ATOM 372 CB GLU A 27 2.056 0.149 -7.541 1.00 0.00 C ATOM 373 CG GLU A 27 1.375 -1.226 -7.555 1.00 0.00 C ATOM 374 CD GLU A 27 1.597 -1.986 -8.849 1.00 0.00 C ATOM 375 OE1 GLU A 27 1.107 -1.526 -9.902 1.00 0.00 O ATOM 376 OE2 GLU A 27 2.256 -3.046 -8.807 1.00 0.00 O ATOM 0 H GLU A 27 3.978 -1.722 -8.004 1.00 0.00 H new ATOM 0 HA GLU A 27 3.940 1.156 -7.317 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.517 0.794 -6.847 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.957 0.594 -8.531 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.752 -1.820 -6.722 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.305 -1.096 -7.396 1.00 0.00 H new ATOM 383 N PRO A 28 3.742 0.844 -4.746 1.00 0.00 N ATOM 384 CA PRO A 28 3.911 0.627 -3.287 1.00 0.00 C ATOM 385 C PRO A 28 2.774 -0.182 -2.656 1.00 0.00 C ATOM 386 O PRO A 28 1.663 -0.230 -3.193 1.00 0.00 O ATOM 387 CB PRO A 28 3.938 2.047 -2.707 1.00 0.00 C ATOM 388 CG PRO A 28 3.289 2.911 -3.730 1.00 0.00 C ATOM 389 CD PRO A 28 3.605 2.289 -5.060 1.00 0.00 C ATOM 0 HA PRO A 28 4.809 0.045 -3.081 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.403 2.093 -1.759 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.960 2.371 -2.512 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.212 2.963 -3.570 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.669 3.931 -3.677 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.811 2.468 -5.785 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.523 2.696 -5.485 1.00 0.00 H new ATOM 397 N ILE A 29 3.072 -0.811 -1.514 1.00 0.00 N ATOM 398 CA ILE A 29 2.094 -1.628 -0.790 1.00 0.00 C ATOM 399 C ILE A 29 1.937 -1.109 0.644 1.00 0.00 C ATOM 400 O ILE A 29 2.862 -0.508 1.201 1.00 0.00 O ATOM 401 CB ILE A 29 2.505 -3.143 -0.766 1.00 0.00 C ATOM 402 CG1 ILE A 29 3.026 -3.635 -2.148 1.00 0.00 C ATOM 403 CG2 ILE A 29 1.354 -4.038 -0.282 1.00 0.00 C ATOM 404 CD1 ILE A 29 2.070 -3.453 -3.331 1.00 0.00 C ATOM 0 H ILE A 29 3.989 -0.769 -1.069 1.00 0.00 H new ATOM 0 HA ILE A 29 1.142 -1.549 -1.316 1.00 0.00 H new ATOM 0 HB ILE A 29 3.325 -3.224 -0.053 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.954 -3.109 -2.372 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.272 -4.694 -2.065 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.678 -5.079 -0.280 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.066 -3.746 0.728 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.500 -3.926 -0.950 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.539 -3.831 -4.239 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.149 -4.004 -3.142 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.841 -2.394 -3.454 1.00 0.00 H new ATOM 416 N CYS A 30 0.758 -1.355 1.227 1.00 0.00 N ATOM 417 CA CYS A 30 0.453 -0.931 2.589 1.00 0.00 C ATOM 418 C CYS A 30 0.861 -2.011 3.600 1.00 0.00 C ATOM 419 O CYS A 30 0.360 -3.141 3.547 1.00 0.00 O ATOM 420 CB CYS A 30 -1.045 -0.632 2.715 1.00 0.00 C ATOM 421 SG CYS A 30 -1.518 1.081 2.298 1.00 0.00 S ATOM 0 H CYS A 30 -0.005 -1.851 0.767 1.00 0.00 H new ATOM 0 HA CYS A 30 1.021 -0.027 2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.594 -1.314 2.066 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.359 -0.843 3.737 1.00 0.00 H new ATOM 426 N GLY A 31 1.781 -1.656 4.507 1.00 0.00 N ATOM 427 CA GLY A 31 2.255 -2.599 5.513 1.00 0.00 C ATOM 428 C GLY A 31 2.753 -1.925 6.779 1.00 0.00 C ATOM 429 O GLY A 31 3.326 -0.833 6.722 1.00 0.00 O ATOM 0 H GLY A 31 2.205 -0.730 4.560 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.447 -3.284 5.768 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.060 -3.199 5.088 1.00 0.00 H new ATOM 433 N VAL A 32 2.534 -2.589 7.923 1.00 0.00 N ATOM 434 CA VAL A 32 2.967 -2.076 9.229 1.00 0.00 C ATOM 435 C VAL A 32 4.343 -2.631 9.612 1.00 0.00 C ATOM 436 O VAL A 32 5.307 -1.836 9.659 1.00 0.00 O ATOM 437 CB VAL A 32 1.947 -2.379 10.377 1.00 0.00 C ATOM 438 CG1 VAL A 32 0.830 -1.346 10.401 1.00 0.00 C ATOM 439 CG2 VAL A 32 1.352 -3.785 10.269 1.00 0.00 C ATOM 440 OXT VAL A 32 4.447 -3.854 9.852 1.00 0.00 O ATOM 0 H VAL A 32 2.056 -3.489 7.969 1.00 0.00 H new ATOM 0 HA VAL A 32 3.025 -0.993 9.117 1.00 0.00 H new ATOM 0 HB VAL A 32 2.506 -2.324 11.311 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.135 -1.580 11.208 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.254 -0.355 10.563 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.299 -1.362 9.449 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.651 -3.947 11.088 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.829 -3.887 9.318 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.152 -4.524 10.325 1.00 0.00 H new