USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 169 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 16 SER OG : rot 90:sc= -1.84! USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.176 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 3 -5.770 -2.202 0.662 1.00 0.00 N ATOM 21 CA GLU A 3 -5.584 -1.644 -0.679 1.00 0.00 C ATOM 22 C GLU A 3 -5.293 -0.149 -0.609 1.00 0.00 C ATOM 23 O GLU A 3 -5.862 0.562 0.225 1.00 0.00 O ATOM 24 CB GLU A 3 -6.825 -1.894 -1.544 1.00 0.00 C ATOM 25 CG GLU A 3 -6.987 -3.342 -1.984 1.00 0.00 C ATOM 26 CD GLU A 3 -8.226 -3.557 -2.831 1.00 0.00 C ATOM 27 OE1 GLU A 3 -8.127 -3.438 -4.070 1.00 0.00 O ATOM 28 OE2 GLU A 3 -9.296 -3.846 -2.255 1.00 0.00 O ATOM 0 HA GLU A 3 -4.729 -2.144 -1.135 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.712 -1.592 -0.986 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.774 -1.259 -2.428 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.107 -3.647 -2.550 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -7.037 -3.982 -1.103 1.00 0.00 H new ATOM 35 N CYS A 4 -4.402 0.316 -1.494 1.00 0.00 N ATOM 36 CA CYS A 4 -4.019 1.731 -1.552 1.00 0.00 C ATOM 37 C CYS A 4 -4.892 2.503 -2.539 1.00 0.00 C ATOM 38 O CYS A 4 -5.371 1.940 -3.528 1.00 0.00 O ATOM 39 CB CYS A 4 -2.549 1.867 -1.950 1.00 0.00 C ATOM 40 SG CYS A 4 -1.377 1.207 -0.720 1.00 0.00 S ATOM 0 H CYS A 4 -3.931 -0.271 -2.183 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.166 2.155 -0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.392 1.352 -2.898 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.326 2.921 -2.119 1.00 0.00 H new ATOM 46 N VAL A 5 -5.087 3.795 -2.255 1.00 0.00 N ATOM 47 CA VAL A 5 -5.896 4.671 -3.106 1.00 0.00 C ATOM 48 C VAL A 5 -5.061 5.878 -3.551 1.00 0.00 C ATOM 49 O VAL A 5 -4.715 6.742 -2.740 1.00 0.00 O ATOM 50 CB VAL A 5 -7.198 5.158 -2.389 1.00 0.00 C ATOM 51 CG1 VAL A 5 -8.195 5.745 -3.388 1.00 0.00 C ATOM 52 CG2 VAL A 5 -7.861 4.031 -1.601 1.00 0.00 C ATOM 0 H VAL A 5 -4.692 4.259 -1.437 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.203 4.090 -3.976 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.900 5.939 -1.690 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.089 6.074 -2.859 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.741 6.595 -3.898 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.466 4.985 -4.121 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -8.762 4.407 -1.117 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.125 3.219 -2.279 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.170 3.661 -0.844 1.00 0.00 H new ATOM 62 N ARG A 6 -4.734 5.914 -4.860 1.00 0.00 N ATOM 63 CA ARG A 6 -3.930 6.998 -5.484 1.00 0.00 C ATOM 64 C ARG A 6 -2.547 7.171 -4.820 1.00 0.00 C ATOM 65 O ARG A 6 -1.942 8.250 -4.875 1.00 0.00 O ATOM 66 CB ARG A 6 -4.705 8.334 -5.485 1.00 0.00 C ATOM 67 CG ARG A 6 -5.860 8.373 -6.475 1.00 0.00 C ATOM 68 CD ARG A 6 -6.545 9.729 -6.478 1.00 0.00 C ATOM 69 NE ARG A 6 -7.646 9.787 -7.445 1.00 0.00 N ATOM 70 CZ ARG A 6 -8.255 10.914 -7.844 1.00 0.00 C ATOM 71 NH1 ARG A 6 -7.885 12.102 -7.369 1.00 0.00 N ATOM 72 NH2 ARG A 6 -9.242 10.847 -8.727 1.00 0.00 N ATOM 0 H ARG A 6 -5.019 5.191 -5.521 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.752 6.697 -6.516 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.091 8.520 -4.483 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.013 9.144 -5.716 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.491 8.149 -7.476 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.584 7.599 -6.221 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.927 9.944 -5.480 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.815 10.503 -6.713 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.973 8.907 -7.843 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.127 12.166 -6.690 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.360 12.948 -7.684 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.534 9.943 -9.098 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.710 11.700 -9.035 1.00 0.00 H new ATOM 86 N GLY A 7 -2.051 6.083 -4.217 1.00 0.00 N ATOM 87 CA GLY A 7 -0.751 6.101 -3.550 1.00 0.00 C ATOM 88 C GLY A 7 -0.828 6.487 -2.078 1.00 0.00 C ATOM 89 O GLY A 7 0.172 6.927 -1.503 1.00 0.00 O ATOM 0 H GLY A 7 -2.531 5.184 -4.179 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.294 5.115 -3.635 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.096 6.802 -4.067 1.00 0.00 H new ATOM 93 N ARG A 8 -2.013 6.320 -1.472 1.00 0.00 N ATOM 94 CA ARG A 8 -2.221 6.651 -0.059 1.00 0.00 C ATOM 95 C ARG A 8 -2.992 5.540 0.650 1.00 0.00 C ATOM 96 O ARG A 8 -4.095 5.172 0.231 1.00 0.00 O ATOM 97 CB ARG A 8 -2.972 7.983 0.084 1.00 0.00 C ATOM 98 CG ARG A 8 -2.123 9.204 -0.243 1.00 0.00 C ATOM 99 CD ARG A 8 -2.902 10.494 -0.046 1.00 0.00 C ATOM 100 NE ARG A 8 -2.089 11.677 -0.346 1.00 0.00 N ATOM 101 CZ ARG A 8 -2.475 12.944 -0.133 1.00 0.00 C ATOM 102 NH1 ARG A 8 -3.671 13.222 0.384 1.00 0.00 N ATOM 103 NH2 ARG A 8 -1.656 13.939 -0.443 1.00 0.00 N ATOM 0 H ARG A 8 -2.842 5.957 -1.942 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.241 6.750 0.408 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.843 7.971 -0.572 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.343 8.073 1.105 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.237 9.213 0.392 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.776 9.141 -1.274 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.783 10.487 -0.688 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.257 10.550 0.983 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.163 11.526 -0.746 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.311 12.465 0.625 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.947 14.192 0.539 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.738 13.739 -0.841 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.943 14.905 -0.284 1.00 0.00 H new ATOM 117 N CYS A 9 -2.395 5.008 1.723 1.00 0.00 N ATOM 118 CA CYS A 9 -3.007 3.935 2.510 1.00 0.00 C ATOM 119 C CYS A 9 -2.839 4.198 4.017 1.00 0.00 C ATOM 120 O CYS A 9 -1.705 4.248 4.508 1.00 0.00 O ATOM 121 CB CYS A 9 -2.385 2.582 2.139 1.00 0.00 C ATOM 122 SG CYS A 9 -3.196 1.146 2.913 1.00 0.00 S ATOM 0 H CYS A 9 -1.482 5.307 2.067 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.072 3.910 2.281 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.420 2.464 1.056 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.333 2.588 2.425 1.00 0.00 H new ATOM 128 N PRO A 10 -3.961 4.384 4.781 1.00 0.00 N ATOM 129 CA PRO A 10 -3.895 4.635 6.233 1.00 0.00 C ATOM 130 C PRO A 10 -3.705 3.344 7.057 1.00 0.00 C ATOM 131 O PRO A 10 -3.294 2.313 6.514 1.00 0.00 O ATOM 132 CB PRO A 10 -5.252 5.297 6.516 1.00 0.00 C ATOM 133 CG PRO A 10 -6.188 4.689 5.531 1.00 0.00 C ATOM 134 CD PRO A 10 -5.372 4.390 4.295 1.00 0.00 C ATOM 0 HA PRO A 10 -3.039 5.247 6.516 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.578 5.108 7.539 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.197 6.379 6.393 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.635 3.779 5.931 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.006 5.371 5.300 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.647 3.430 3.859 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.525 5.146 3.524 1.00 0.00 H new ATOM 142 N GLY A 11 -4.007 3.420 8.361 1.00 0.00 N ATOM 143 CA GLY A 11 -3.868 2.270 9.248 1.00 0.00 C ATOM 144 C GLY A 11 -2.529 2.231 9.967 1.00 0.00 C ATOM 145 O GLY A 11 -2.439 1.725 11.090 1.00 0.00 O ATOM 0 H GLY A 11 -4.348 4.266 8.818 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.670 2.289 9.986 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.990 1.355 8.669 1.00 0.00 H new ATOM 149 N GLY A 12 -1.492 2.769 9.312 1.00 0.00 N ATOM 150 CA GLY A 12 -0.152 2.791 9.889 1.00 0.00 C ATOM 151 C GLY A 12 0.712 1.637 9.408 1.00 0.00 C ATOM 152 O GLY A 12 1.428 1.022 10.203 1.00 0.00 O ATOM 0 H GLY A 12 -1.560 3.192 8.386 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.333 3.733 9.635 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.228 2.754 10.976 1.00 0.00 H new ATOM 156 N LEU A 13 0.639 1.351 8.102 1.00 0.00 N ATOM 157 CA LEU A 13 1.411 0.266 7.488 1.00 0.00 C ATOM 158 C LEU A 13 2.078 0.740 6.183 1.00 0.00 C ATOM 159 O LEU A 13 2.074 1.940 5.886 1.00 0.00 O ATOM 160 CB LEU A 13 0.522 -0.990 7.270 1.00 0.00 C ATOM 161 CG LEU A 13 -0.822 -0.791 6.542 1.00 0.00 C ATOM 162 CD1 LEU A 13 -1.268 -2.099 5.911 1.00 0.00 C ATOM 163 CD2 LEU A 13 -1.899 -0.288 7.498 1.00 0.00 C ATOM 0 H LEU A 13 0.048 1.862 7.446 1.00 0.00 H new ATOM 0 HA LEU A 13 2.210 -0.022 8.171 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.104 -1.721 6.709 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.315 -1.429 8.246 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.677 -0.040 5.765 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.218 -1.950 5.398 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.517 -2.432 5.194 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.389 -2.855 6.687 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.835 -0.157 6.955 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.042 -1.013 8.299 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.590 0.667 7.924 1.00 0.00 H new ATOM 175 N CYS A 14 2.650 -0.198 5.410 1.00 0.00 N ATOM 176 CA CYS A 14 3.345 0.134 4.163 1.00 0.00 C ATOM 177 C CYS A 14 2.431 -0.017 2.949 1.00 0.00 C ATOM 178 O CYS A 14 1.466 -0.786 2.977 1.00 0.00 O ATOM 179 CB CYS A 14 4.584 -0.749 3.999 1.00 0.00 C ATOM 180 SG CYS A 14 5.736 -0.685 5.409 1.00 0.00 S ATOM 0 H CYS A 14 2.643 -1.194 5.631 1.00 0.00 H new ATOM 0 HA CYS A 14 3.650 1.179 4.222 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.265 -1.781 3.851 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.115 -0.447 3.096 1.00 0.00 H new ATOM 186 N CYS A 15 2.755 0.730 1.887 1.00 0.00 N ATOM 187 CA CYS A 15 1.987 0.704 0.643 1.00 0.00 C ATOM 188 C CYS A 15 2.885 0.355 -0.541 1.00 0.00 C ATOM 189 O CYS A 15 3.941 0.968 -0.731 1.00 0.00 O ATOM 190 CB CYS A 15 1.310 2.061 0.414 1.00 0.00 C ATOM 191 SG CYS A 15 0.354 2.181 -1.137 1.00 0.00 S ATOM 0 H CYS A 15 3.553 1.365 1.868 1.00 0.00 H new ATOM 0 HA CYS A 15 1.220 -0.065 0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.645 2.266 1.252 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.074 2.838 0.416 1.00 0.00 H new ATOM 197 N SER A 16 2.455 -0.636 -1.330 1.00 0.00 N ATOM 198 CA SER A 16 3.196 -1.079 -2.509 1.00 0.00 C ATOM 199 C SER A 16 2.642 -0.416 -3.767 1.00 0.00 C ATOM 200 O SER A 16 1.420 -0.266 -3.911 1.00 0.00 O ATOM 201 CB SER A 16 3.136 -2.602 -2.640 1.00 0.00 C ATOM 202 OG SER A 16 1.798 -3.068 -2.635 1.00 0.00 O ATOM 0 H SER A 16 1.588 -1.149 -1.168 1.00 0.00 H new ATOM 0 HA SER A 16 4.238 -0.783 -2.391 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.627 -2.909 -3.564 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.686 -3.061 -1.819 1.00 0.00 H new ATOM 0 HG SER A 16 1.457 -3.094 -3.553 1.00 0.00 H new ATOM 208 N LYS A 17 3.561 -0.055 -4.684 1.00 0.00 N ATOM 209 CA LYS A 17 3.231 0.625 -5.958 1.00 0.00 C ATOM 210 C LYS A 17 2.196 -0.127 -6.809 1.00 0.00 C ATOM 211 O LYS A 17 1.573 0.470 -7.692 1.00 0.00 O ATOM 212 CB LYS A 17 4.505 0.840 -6.783 1.00 0.00 C ATOM 213 CG LYS A 17 5.410 1.938 -6.243 1.00 0.00 C ATOM 214 CD LYS A 17 6.648 2.114 -7.107 1.00 0.00 C ATOM 215 CE LYS A 17 7.547 3.216 -6.572 1.00 0.00 C ATOM 216 NZ LYS A 17 8.762 3.400 -7.414 1.00 0.00 N ATOM 0 H LYS A 17 4.559 -0.227 -4.564 1.00 0.00 H new ATOM 0 HA LYS A 17 2.782 1.580 -5.684 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.065 -0.094 -6.819 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.226 1.084 -7.808 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.859 2.877 -6.200 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.708 1.696 -5.223 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.203 1.177 -7.145 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.350 2.350 -8.129 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.989 4.151 -6.531 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.846 2.977 -5.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.349 4.161 -7.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.308 2.515 -7.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.478 3.653 -8.382 1.00 0.00 H new ATOM 230 N PHE A 18 2.020 -1.429 -6.540 1.00 0.00 N ATOM 231 CA PHE A 18 1.047 -2.258 -7.268 1.00 0.00 C ATOM 232 C PHE A 18 -0.388 -1.978 -6.794 1.00 0.00 C ATOM 233 O PHE A 18 -1.354 -2.476 -7.383 1.00 0.00 O ATOM 234 CB PHE A 18 1.378 -3.746 -7.090 1.00 0.00 C ATOM 235 CG PHE A 18 2.641 -4.176 -7.785 1.00 0.00 C ATOM 236 CD1 PHE A 18 3.862 -4.117 -7.132 1.00 0.00 C ATOM 237 CD2 PHE A 18 2.606 -4.641 -9.090 1.00 0.00 C ATOM 238 CE1 PHE A 18 5.024 -4.513 -7.767 1.00 0.00 C ATOM 239 CE2 PHE A 18 3.765 -5.037 -9.730 1.00 0.00 C ATOM 240 CZ PHE A 18 4.975 -4.973 -9.068 1.00 0.00 C ATOM 0 H PHE A 18 2.540 -1.932 -5.821 1.00 0.00 H new ATOM 0 HA PHE A 18 1.112 -2.001 -8.325 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.468 -3.963 -6.026 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.546 -4.341 -7.467 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.906 -3.757 -6.115 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.662 -4.695 -9.613 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.969 -4.463 -7.246 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.724 -5.396 -10.748 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.882 -5.282 -9.567 1.00 0.00 H new ATOM 250 N GLY A 19 -0.506 -1.171 -5.728 1.00 0.00 N ATOM 251 CA GLY A 19 -1.802 -0.816 -5.171 1.00 0.00 C ATOM 252 C GLY A 19 -2.211 -1.720 -4.024 1.00 0.00 C ATOM 253 O GLY A 19 -3.351 -2.191 -3.985 1.00 0.00 O ATOM 0 H GLY A 19 0.288 -0.756 -5.240 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.773 0.216 -4.823 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.557 -0.867 -5.956 1.00 0.00 H new ATOM 257 N PHE A 20 -1.279 -1.960 -3.089 1.00 0.00 N ATOM 258 CA PHE A 20 -1.553 -2.830 -1.933 1.00 0.00 C ATOM 259 C PHE A 20 -0.945 -2.269 -0.644 1.00 0.00 C ATOM 260 O PHE A 20 -0.090 -1.383 -0.687 1.00 0.00 O ATOM 261 CB PHE A 20 -1.023 -4.251 -2.189 1.00 0.00 C ATOM 262 CG PHE A 20 -1.770 -4.995 -3.262 1.00 0.00 C ATOM 263 CD1 PHE A 20 -1.364 -4.925 -4.585 1.00 0.00 C ATOM 264 CD2 PHE A 20 -2.879 -5.764 -2.945 1.00 0.00 C ATOM 265 CE1 PHE A 20 -2.048 -5.608 -5.572 1.00 0.00 C ATOM 266 CE2 PHE A 20 -3.568 -6.450 -3.928 1.00 0.00 C ATOM 267 CZ PHE A 20 -3.151 -6.371 -5.243 1.00 0.00 C ATOM 0 H PHE A 20 -0.337 -1.568 -3.109 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.635 -2.869 -1.805 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.029 -4.191 -2.467 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -1.076 -4.821 -1.261 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.502 -4.329 -4.848 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.209 -5.828 -1.918 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.721 -5.545 -6.599 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.430 -7.046 -3.669 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.687 -6.906 -6.013 1.00 0.00 H new ATOM 277 N CYS A 21 -1.405 -2.797 0.498 1.00 0.00 N ATOM 278 CA CYS A 21 -0.923 -2.372 1.811 1.00 0.00 C ATOM 279 C CYS A 21 -0.447 -3.573 2.628 1.00 0.00 C ATOM 280 O CYS A 21 -0.930 -4.694 2.428 1.00 0.00 O ATOM 281 CB CYS A 21 -2.031 -1.634 2.565 1.00 0.00 C ATOM 282 SG CYS A 21 -2.880 -0.357 1.584 1.00 0.00 S ATOM 0 H CYS A 21 -2.117 -3.526 0.534 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.080 -1.697 1.664 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.767 -2.361 2.909 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.603 -1.169 3.453 1.00 0.00 H new ATOM 288 N GLY A 22 0.497 -3.333 3.549 1.00 0.00 N ATOM 289 CA GLY A 22 1.026 -4.404 4.385 1.00 0.00 C ATOM 290 C GLY A 22 2.090 -3.920 5.349 1.00 0.00 C ATOM 291 O GLY A 22 2.770 -2.929 5.078 1.00 0.00 O ATOM 0 H GLY A 22 0.902 -2.414 3.728 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.210 -4.857 4.948 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.445 -5.183 3.748 1.00 0.00 H new ATOM 295 N SER A 23 2.233 -4.628 6.473 1.00 0.00 N ATOM 296 CA SER A 23 3.214 -4.277 7.496 1.00 0.00 C ATOM 297 C SER A 23 4.424 -5.205 7.446 1.00 0.00 C ATOM 298 O SER A 23 4.276 -6.421 7.286 1.00 0.00 O ATOM 299 CB SER A 23 2.574 -4.331 8.885 1.00 0.00 C ATOM 300 OG SER A 23 1.489 -3.425 8.984 1.00 0.00 O ATOM 0 H SER A 23 1.676 -5.453 6.696 1.00 0.00 H new ATOM 0 HA SER A 23 3.555 -3.261 7.296 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.226 -5.344 9.089 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.321 -4.092 9.642 1.00 0.00 H new ATOM 0 HG SER A 23 1.097 -3.481 9.880 1.00 0.00 H new ATOM 306 N GLY A 24 5.616 -4.614 7.583 1.00 0.00 N ATOM 307 CA GLY A 24 6.854 -5.382 7.560 1.00 0.00 C ATOM 308 C GLY A 24 7.658 -5.179 6.275 1.00 0.00 C ATOM 309 O GLY A 24 7.224 -4.421 5.403 1.00 0.00 O ATOM 0 H GLY A 24 5.744 -3.610 7.710 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.468 -5.098 8.415 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.621 -6.441 7.673 1.00 0.00 H new ATOM 313 N PRO A 25 8.847 -5.843 6.122 1.00 0.00 N ATOM 314 CA PRO A 25 9.692 -5.714 4.922 1.00 0.00 C ATOM 315 C PRO A 25 9.190 -6.583 3.756 1.00 0.00 C ATOM 316 O PRO A 25 9.852 -7.540 3.329 1.00 0.00 O ATOM 317 CB PRO A 25 11.087 -6.175 5.407 1.00 0.00 C ATOM 318 CG PRO A 25 10.938 -6.509 6.861 1.00 0.00 C ATOM 319 CD PRO A 25 9.477 -6.759 7.091 1.00 0.00 C ATOM 0 HA PRO A 25 9.690 -4.698 4.527 1.00 0.00 H new ATOM 0 HB2 PRO A 25 11.428 -7.042 4.842 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.828 -5.389 5.263 1.00 0.00 H new ATOM 0 HG2 PRO A 25 11.528 -7.388 7.120 1.00 0.00 H new ATOM 0 HG3 PRO A 25 11.295 -5.690 7.486 1.00 0.00 H new ATOM 0 HD2 PRO A 25 9.207 -7.798 6.903 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.182 -6.533 8.116 1.00 0.00 H new ATOM 327 N ALA A 26 8.004 -6.230 3.252 1.00 0.00 N ATOM 328 CA ALA A 26 7.371 -6.946 2.140 1.00 0.00 C ATOM 329 C ALA A 26 6.690 -5.958 1.200 1.00 0.00 C ATOM 330 O ALA A 26 6.883 -6.012 -0.018 1.00 0.00 O ATOM 331 CB ALA A 26 6.373 -7.981 2.656 1.00 0.00 C ATOM 0 H ALA A 26 7.457 -5.443 3.601 1.00 0.00 H new ATOM 0 HA ALA A 26 8.144 -7.477 1.585 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.917 -8.499 1.812 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.891 -8.703 3.288 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.598 -7.481 3.237 1.00 0.00 H new ATOM 337 N TYR A 27 5.893 -5.060 1.786 1.00 0.00 N ATOM 338 CA TYR A 27 5.187 -4.023 1.036 1.00 0.00 C ATOM 339 C TYR A 27 5.922 -2.687 1.167 1.00 0.00 C ATOM 340 O TYR A 27 5.560 -1.701 0.517 1.00 0.00 O ATOM 341 CB TYR A 27 3.745 -3.887 1.540 1.00 0.00 C ATOM 342 CG TYR A 27 2.878 -5.097 1.256 1.00 0.00 C ATOM 343 CD1 TYR A 27 2.841 -6.172 2.136 1.00 0.00 C ATOM 344 CD2 TYR A 27 2.098 -5.162 0.108 1.00 0.00 C ATOM 345 CE1 TYR A 27 2.052 -7.278 1.880 1.00 0.00 C ATOM 346 CE2 TYR A 27 1.306 -6.264 -0.156 1.00 0.00 C ATOM 347 CZ TYR A 27 1.287 -7.318 0.734 1.00 0.00 C ATOM 348 OH TYR A 27 0.500 -8.417 0.475 1.00 0.00 O ATOM 0 H TYR A 27 5.721 -5.033 2.791 1.00 0.00 H new ATOM 0 HA TYR A 27 5.161 -4.309 -0.016 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.762 -3.709 2.615 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.290 -3.010 1.079 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.439 -6.143 3.035 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.111 -4.338 -0.590 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.035 -8.106 2.574 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.706 -6.300 -1.053 1.00 0.00 H new ATOM 0 HH TYR A 27 0.024 -8.286 -0.371 1.00 0.00 H new ATOM 358 N CYS A 28 6.965 -2.677 2.013 1.00 0.00 N ATOM 359 CA CYS A 28 7.770 -1.482 2.254 1.00 0.00 C ATOM 360 C CYS A 28 9.023 -1.463 1.374 1.00 0.00 C ATOM 361 O CYS A 28 9.377 -0.419 0.818 1.00 0.00 O ATOM 362 CB CYS A 28 8.164 -1.395 3.731 1.00 0.00 C ATOM 363 SG CYS A 28 7.453 0.038 4.605 1.00 0.00 S ATOM 0 H CYS A 28 7.267 -3.494 2.543 1.00 0.00 H new ATOM 0 HA CYS A 28 7.163 -0.615 1.994 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.848 -2.308 4.235 1.00 0.00 H new ATOM 0 HB3 CYS A 28 9.251 -1.350 3.805 1.00 0.00 H new