USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 196 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -167:sc= 0 (180deg=-0.0218) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 89:sc= 0.956 USER MOD Single : A 13 GLN : amide:sc=-0.00325 X(o=-0.0032,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.132 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN :FLIP amide:sc= -1.28! C(o=-2.6!,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.382 2.764 4.405 1.00 0.00 N ATOM 2 CA CYS A 1 2.353 3.500 3.690 1.00 0.00 C ATOM 3 C CYS A 1 1.199 3.774 4.656 1.00 0.00 C ATOM 4 O CYS A 1 0.736 4.908 4.771 1.00 0.00 O ATOM 5 CB CYS A 1 1.885 2.750 2.440 1.00 0.00 C ATOM 6 SG CYS A 1 3.228 2.217 1.318 1.00 0.00 S ATOM 0 H3 CYS A 1 4.258 2.758 3.844 1.00 0.00 H new ATOM 0 HA CYS A 1 2.761 4.446 3.334 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.320 1.871 2.751 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.199 3.390 1.885 1.00 0.00 H new ATOM 11 N GLY A 2 0.767 2.716 5.326 1.00 0.00 N ATOM 12 CA GLY A 2 -0.325 2.828 6.279 1.00 0.00 C ATOM 13 C GLY A 2 -1.671 2.553 5.605 1.00 0.00 C ATOM 14 O GLY A 2 -2.539 1.902 6.186 1.00 0.00 O ATOM 0 H GLY A 2 1.153 1.777 5.228 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.173 2.123 7.096 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.330 3.827 6.716 1.00 0.00 H new ATOM 18 N GLU A 3 -1.804 3.063 4.390 1.00 0.00 N ATOM 19 CA GLU A 3 -3.030 2.881 3.632 1.00 0.00 C ATOM 20 C GLU A 3 -3.175 1.420 3.200 1.00 0.00 C ATOM 21 O GLU A 3 -2.230 0.640 3.309 1.00 0.00 O ATOM 22 CB GLU A 3 -3.070 3.816 2.420 1.00 0.00 C ATOM 23 CG GLU A 3 -1.945 3.486 1.436 1.00 0.00 C ATOM 24 CD GLU A 3 -1.965 4.442 0.241 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.228 5.641 0.478 1.00 0.00 O ATOM 26 OE2 GLU A 3 -1.717 3.952 -0.882 1.00 0.00 O ATOM 0 H GLU A 3 -1.083 3.602 3.911 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.872 3.136 4.275 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.034 3.727 1.919 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.977 4.850 2.751 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.982 3.552 1.943 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.052 2.459 1.087 1.00 0.00 H new ATOM 33 N THR A 4 -4.367 1.093 2.723 1.00 0.00 N ATOM 34 CA THR A 4 -4.648 -0.260 2.276 1.00 0.00 C ATOM 35 C THR A 4 -5.345 -0.238 0.914 1.00 0.00 C ATOM 36 O THR A 4 -6.051 0.715 0.589 1.00 0.00 O ATOM 37 CB THR A 4 -5.465 -0.958 3.364 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.338 0.059 3.849 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.617 -1.332 4.582 1.00 0.00 C ATOM 0 H THR A 4 -5.149 1.742 2.636 1.00 0.00 H new ATOM 0 HA THR A 4 -3.728 -0.825 2.127 1.00 0.00 H new ATOM 0 HB THR A 4 -5.926 -1.856 2.952 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.906 -0.308 4.558 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.244 -1.825 5.325 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.819 -2.008 4.276 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.183 -0.430 5.014 1.00 0.00 H new ATOM 47 N CYS A 5 -5.121 -1.300 0.153 1.00 0.00 N ATOM 48 CA CYS A 5 -5.719 -1.414 -1.166 1.00 0.00 C ATOM 49 C CYS A 5 -6.704 -2.585 -1.147 1.00 0.00 C ATOM 50 O CYS A 5 -6.685 -3.431 -2.041 1.00 0.00 O ATOM 51 CB CYS A 5 -4.658 -1.578 -2.256 1.00 0.00 C ATOM 52 SG CYS A 5 -3.763 -3.174 -2.222 1.00 0.00 S ATOM 0 H CYS A 5 -4.534 -2.088 0.425 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.253 -0.495 -1.407 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.137 -1.467 -3.229 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.933 -0.769 -2.163 1.00 0.00 H new ATOM 57 N THR A 6 -7.541 -2.597 -0.120 1.00 0.00 N ATOM 58 CA THR A 6 -8.531 -3.649 0.026 1.00 0.00 C ATOM 59 C THR A 6 -9.244 -3.901 -1.304 1.00 0.00 C ATOM 60 O THR A 6 -9.747 -4.997 -1.546 1.00 0.00 O ATOM 61 CB THR A 6 -9.481 -3.252 1.157 1.00 0.00 C ATOM 62 OG1 THR A 6 -8.895 -3.828 2.322 1.00 0.00 O ATOM 63 CG2 THR A 6 -10.843 -3.939 1.048 1.00 0.00 C ATOM 0 H THR A 6 -7.553 -1.894 0.619 1.00 0.00 H new ATOM 0 HA THR A 6 -8.062 -4.596 0.292 1.00 0.00 H new ATOM 0 HB THR A 6 -9.619 -2.171 1.151 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.447 -3.617 3.104 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.478 -3.622 1.875 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.314 -3.666 0.104 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.709 -5.020 1.087 1.00 0.00 H new ATOM 71 N LEU A 7 -9.263 -2.868 -2.134 1.00 0.00 N ATOM 72 CA LEU A 7 -9.904 -2.963 -3.434 1.00 0.00 C ATOM 73 C LEU A 7 -8.878 -3.418 -4.472 1.00 0.00 C ATOM 74 O LEU A 7 -9.224 -4.101 -5.435 1.00 0.00 O ATOM 75 CB LEU A 7 -10.594 -1.644 -3.788 1.00 0.00 C ATOM 76 CG LEU A 7 -11.143 -0.836 -2.609 1.00 0.00 C ATOM 77 CD1 LEU A 7 -11.816 0.450 -3.093 1.00 0.00 C ATOM 78 CD2 LEU A 7 -12.081 -1.687 -1.751 1.00 0.00 C ATOM 0 H LEU A 7 -8.844 -1.960 -1.931 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.693 -3.715 -3.416 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.884 -1.020 -4.331 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.417 -1.859 -4.470 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.306 -0.542 -1.976 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.197 1.006 -2.236 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.090 1.062 -3.628 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.641 0.200 -3.760 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.457 -1.089 -0.921 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.918 -2.031 -2.359 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.537 -2.548 -1.362 1.00 0.00 H new ATOM 90 N GLY A 8 -7.676 -2.990 -4.279 1.00 0.00 N ATOM 91 CA GLY A 8 -6.573 -3.374 -5.145 1.00 0.00 C ATOM 92 C GLY A 8 -5.826 -2.143 -5.661 1.00 0.00 C ATOM 93 O GLY A 8 -4.923 -2.262 -6.487 1.00 0.00 O ATOM 0 H GLY A 8 -7.413 -2.362 -3.519 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.885 -4.019 -4.599 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.952 -3.953 -5.987 1.00 0.00 H new ATOM 97 N THR A 9 -6.232 -0.988 -5.154 1.00 0.00 N ATOM 98 CA THR A 9 -5.613 0.263 -5.554 1.00 0.00 C ATOM 99 C THR A 9 -5.021 0.979 -4.337 1.00 0.00 C ATOM 100 O THR A 9 -5.422 0.717 -3.204 1.00 0.00 O ATOM 101 CB THR A 9 -6.662 1.094 -6.296 1.00 0.00 C ATOM 102 OG1 THR A 9 -6.960 0.320 -7.455 1.00 0.00 O ATOM 103 CG2 THR A 9 -6.088 2.397 -6.856 1.00 0.00 C ATOM 0 H THR A 9 -6.982 -0.893 -4.470 1.00 0.00 H new ATOM 0 HA THR A 9 -4.776 0.091 -6.230 1.00 0.00 H new ATOM 0 HB THR A 9 -7.488 1.322 -5.622 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.634 0.784 -7.994 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.874 2.948 -7.373 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.697 3.003 -6.039 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.284 2.169 -7.556 1.00 0.00 H new ATOM 111 N CYS A 10 -4.078 1.868 -4.614 1.00 0.00 N ATOM 112 CA CYS A 10 -3.429 2.622 -3.556 1.00 0.00 C ATOM 113 C CYS A 10 -3.762 4.103 -3.748 1.00 0.00 C ATOM 114 O CYS A 10 -4.145 4.521 -4.839 1.00 0.00 O ATOM 115 CB CYS A 10 -1.918 2.376 -3.532 1.00 0.00 C ATOM 116 SG CYS A 10 -1.421 0.717 -2.942 1.00 0.00 S ATOM 0 H CYS A 10 -3.749 2.082 -5.555 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.802 2.289 -2.587 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.524 2.522 -4.538 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.452 3.128 -2.895 1.00 0.00 H new ATOM 121 N TYR A 11 -3.607 4.856 -2.669 1.00 0.00 N ATOM 122 CA TYR A 11 -3.887 6.282 -2.704 1.00 0.00 C ATOM 123 C TYR A 11 -2.591 7.095 -2.718 1.00 0.00 C ATOM 124 O TYR A 11 -2.562 8.215 -3.226 1.00 0.00 O ATOM 125 CB TYR A 11 -4.656 6.592 -1.418 1.00 0.00 C ATOM 126 CG TYR A 11 -5.956 5.800 -1.264 1.00 0.00 C ATOM 127 CD1 TYR A 11 -6.512 5.168 -2.357 1.00 0.00 C ATOM 128 CD2 TYR A 11 -6.572 5.719 -0.032 1.00 0.00 C ATOM 129 CE1 TYR A 11 -7.736 4.423 -2.212 1.00 0.00 C ATOM 130 CE2 TYR A 11 -7.795 4.973 0.113 1.00 0.00 C ATOM 131 CZ TYR A 11 -8.316 4.362 -0.984 1.00 0.00 C ATOM 132 OH TYR A 11 -9.472 3.658 -0.846 1.00 0.00 O ATOM 0 H TYR A 11 -3.291 4.506 -1.765 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.450 6.541 -3.601 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.013 6.384 -0.563 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.886 7.657 -1.392 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.030 5.232 -3.321 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.137 6.215 0.823 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.183 3.924 -3.059 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.287 4.900 1.072 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.772 3.700 0.086 1.00 0.00 H new ATOM 142 N THR A 12 -1.550 6.500 -2.154 1.00 0.00 N ATOM 143 CA THR A 12 -0.254 7.155 -2.096 1.00 0.00 C ATOM 144 C THR A 12 0.664 6.620 -3.197 1.00 0.00 C ATOM 145 O THR A 12 0.990 5.434 -3.216 1.00 0.00 O ATOM 146 CB THR A 12 0.310 6.962 -0.687 1.00 0.00 C ATOM 147 OG1 THR A 12 -0.525 7.774 0.134 1.00 0.00 O ATOM 148 CG2 THR A 12 1.702 7.575 -0.524 1.00 0.00 C ATOM 0 H THR A 12 -1.578 5.571 -1.733 1.00 0.00 H new ATOM 0 HA THR A 12 -0.343 8.225 -2.283 1.00 0.00 H new ATOM 0 HB THR A 12 0.353 5.898 -0.456 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.293 7.248 0.440 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.055 7.410 0.494 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.390 7.107 -1.228 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.653 8.646 -0.722 1.00 0.00 H new ATOM 156 N GLN A 13 1.056 7.521 -4.086 1.00 0.00 N ATOM 157 CA GLN A 13 1.930 7.154 -5.187 1.00 0.00 C ATOM 158 C GLN A 13 3.270 6.643 -4.653 1.00 0.00 C ATOM 159 O GLN A 13 3.707 7.043 -3.575 1.00 0.00 O ATOM 160 CB GLN A 13 2.135 8.333 -6.141 1.00 0.00 C ATOM 161 CG GLN A 13 1.040 8.369 -7.209 1.00 0.00 C ATOM 162 CD GLN A 13 1.408 9.333 -8.339 1.00 0.00 C ATOM 163 OE1 GLN A 13 0.858 10.413 -8.471 1.00 0.00 O ATOM 164 NE2 GLN A 13 2.366 8.883 -9.144 1.00 0.00 N ATOM 0 H GLN A 13 0.784 8.504 -4.066 1.00 0.00 H new ATOM 0 HA GLN A 13 1.455 6.351 -5.750 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.130 9.266 -5.578 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.112 8.254 -6.619 1.00 0.00 H new ATOM 0 HG2 GLN A 13 0.889 7.368 -7.614 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.096 8.675 -6.757 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.785 7.968 -8.977 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.682 9.453 -9.929 1.00 0.00 H new ATOM 173 N GLY A 14 3.885 5.766 -5.432 1.00 0.00 N ATOM 174 CA GLY A 14 5.167 5.196 -5.052 1.00 0.00 C ATOM 175 C GLY A 14 4.976 3.946 -4.188 1.00 0.00 C ATOM 176 O GLY A 14 5.901 3.152 -4.028 1.00 0.00 O ATOM 0 H GLY A 14 3.520 5.436 -6.325 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.735 4.941 -5.946 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.750 5.936 -4.504 1.00 0.00 H new ATOM 180 N CYS A 15 3.770 3.812 -3.657 1.00 0.00 N ATOM 181 CA CYS A 15 3.447 2.673 -2.814 1.00 0.00 C ATOM 182 C CYS A 15 2.749 1.620 -3.678 1.00 0.00 C ATOM 183 O CYS A 15 1.839 1.940 -4.440 1.00 0.00 O ATOM 184 CB CYS A 15 2.592 3.083 -1.614 1.00 0.00 C ATOM 185 SG CYS A 15 3.540 3.551 -0.120 1.00 0.00 S ATOM 0 H CYS A 15 3.005 4.473 -3.794 1.00 0.00 H new ATOM 0 HA CYS A 15 4.363 2.253 -2.398 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.962 3.923 -1.905 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.926 2.258 -1.361 1.00 0.00 H new ATOM 190 N THR A 16 3.205 0.384 -3.529 1.00 0.00 N ATOM 191 CA THR A 16 2.636 -0.718 -4.287 1.00 0.00 C ATOM 192 C THR A 16 1.465 -1.341 -3.524 1.00 0.00 C ATOM 193 O THR A 16 1.495 -1.431 -2.298 1.00 0.00 O ATOM 194 CB THR A 16 3.760 -1.712 -4.592 1.00 0.00 C ATOM 195 OG1 THR A 16 4.614 -1.629 -3.454 1.00 0.00 O ATOM 196 CG2 THR A 16 4.644 -1.257 -5.754 1.00 0.00 C ATOM 0 H THR A 16 3.961 0.122 -2.896 1.00 0.00 H new ATOM 0 HA THR A 16 2.220 -0.374 -5.234 1.00 0.00 H new ATOM 0 HB THR A 16 3.330 -2.687 -4.823 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.370 -2.243 -3.567 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.425 -1.997 -5.929 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.037 -1.151 -6.653 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.101 -0.298 -5.510 1.00 0.00 H new ATOM 204 N CYS A 17 0.461 -1.755 -4.283 1.00 0.00 N ATOM 205 CA CYS A 17 -0.719 -2.367 -3.695 1.00 0.00 C ATOM 206 C CYS A 17 -0.397 -3.829 -3.382 1.00 0.00 C ATOM 207 O CYS A 17 -0.598 -4.706 -4.221 1.00 0.00 O ATOM 208 CB CYS A 17 -1.940 -2.234 -4.606 1.00 0.00 C ATOM 209 SG CYS A 17 -3.313 -3.382 -4.224 1.00 0.00 S ATOM 0 H CYS A 17 0.440 -1.679 -5.300 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.979 -1.848 -2.773 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.312 -1.211 -4.544 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.626 -2.396 -5.637 1.00 0.00 H new ATOM 214 N SER A 18 0.099 -4.047 -2.173 1.00 0.00 N ATOM 215 CA SER A 18 0.332 -5.399 -1.692 1.00 0.00 C ATOM 216 C SER A 18 -0.828 -5.842 -0.798 1.00 0.00 C ATOM 217 O SER A 18 -0.670 -5.966 0.416 1.00 0.00 O ATOM 218 CB SER A 18 1.655 -5.492 -0.929 1.00 0.00 C ATOM 219 OG SER A 18 1.966 -6.833 -0.562 1.00 0.00 O ATOM 0 H SER A 18 0.346 -3.311 -1.512 1.00 0.00 H new ATOM 0 HA SER A 18 0.394 -6.063 -2.554 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.458 -5.089 -1.546 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.601 -4.874 -0.033 1.00 0.00 H new ATOM 0 HG SER A 18 2.818 -6.851 -0.078 1.00 0.00 H new ATOM 225 N TRP A 19 -1.969 -6.071 -1.433 1.00 0.00 N ATOM 226 CA TRP A 19 -3.184 -6.380 -0.700 1.00 0.00 C ATOM 227 C TRP A 19 -2.797 -7.195 0.536 1.00 0.00 C ATOM 228 O TRP A 19 -1.858 -7.989 0.490 1.00 0.00 O ATOM 229 CB TRP A 19 -4.197 -7.096 -1.596 1.00 0.00 C ATOM 230 CG TRP A 19 -5.625 -7.096 -1.044 1.00 0.00 C ATOM 231 CD1 TRP A 19 -6.660 -6.342 -1.436 1.00 0.00 C ATOM 232 CD2 TRP A 19 -6.134 -7.924 0.023 1.00 0.00 C ATOM 233 NE1 TRP A 19 -7.796 -6.622 -0.703 1.00 0.00 N ATOM 234 CE2 TRP A 19 -7.465 -7.614 0.212 1.00 0.00 C ATOM 235 CE3 TRP A 19 -5.491 -8.901 0.803 1.00 0.00 C ATOM 236 CZ2 TRP A 19 -8.268 -8.236 1.177 1.00 0.00 C ATOM 237 CZ3 TRP A 19 -6.306 -9.515 1.762 1.00 0.00 C ATOM 238 CH2 TRP A 19 -7.649 -9.214 1.964 1.00 0.00 C ATOM 0 H TRP A 19 -2.077 -6.049 -2.447 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.680 -5.466 -0.372 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.198 -6.622 -2.577 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.874 -8.127 -1.740 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.612 -5.607 -2.226 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.710 -6.182 -0.813 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.450 -9.158 0.673 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.308 -7.975 1.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.861 -10.275 2.388 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -8.212 -9.733 2.725 1.00 0.00 H new ATOM 249 N PRO A 20 -3.560 -6.966 1.637 1.00 0.00 N ATOM 250 CA PRO A 20 -4.525 -5.880 1.668 1.00 0.00 C ATOM 251 C PRO A 20 -3.825 -4.529 1.828 1.00 0.00 C ATOM 252 O PRO A 20 -4.423 -3.482 1.582 1.00 0.00 O ATOM 253 CB PRO A 20 -5.453 -6.209 2.826 1.00 0.00 C ATOM 254 CG PRO A 20 -4.704 -7.213 3.687 1.00 0.00 C ATOM 255 CD PRO A 20 -3.524 -7.731 2.880 1.00 0.00 C ATOM 0 HA PRO A 20 -5.087 -5.791 0.738 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.700 -5.313 3.396 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.393 -6.627 2.467 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.360 -6.744 4.608 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.360 -8.035 3.974 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.584 -7.580 3.411 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.614 -8.800 2.689 1.00 0.00 H new ATOM 263 N ILE A 21 -2.567 -4.595 2.240 1.00 0.00 N ATOM 264 CA ILE A 21 -1.843 -3.397 2.630 1.00 0.00 C ATOM 265 C ILE A 21 -1.035 -2.883 1.437 1.00 0.00 C ATOM 266 O ILE A 21 -0.743 -3.637 0.511 1.00 0.00 O ATOM 267 CB ILE A 21 -0.998 -3.664 3.877 1.00 0.00 C ATOM 268 CG1 ILE A 21 -1.885 -3.897 5.102 1.00 0.00 C ATOM 269 CG2 ILE A 21 0.012 -2.539 4.106 1.00 0.00 C ATOM 270 CD1 ILE A 21 -2.194 -2.578 5.813 1.00 0.00 C ATOM 0 H ILE A 21 -2.031 -5.460 2.312 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.538 -2.605 2.908 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.429 -4.579 3.714 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.815 -4.376 4.796 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.387 -4.578 5.792 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.600 -2.754 4.999 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.675 -2.464 3.244 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.518 -1.596 4.239 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.826 -2.771 6.680 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.263 -2.113 6.139 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.713 -1.908 5.128 1.00 0.00 H new ATOM 282 N CYS A 22 -0.697 -1.604 1.500 1.00 0.00 N ATOM 283 CA CYS A 22 0.182 -1.013 0.505 1.00 0.00 C ATOM 284 C CYS A 22 1.578 -0.881 1.115 1.00 0.00 C ATOM 285 O CYS A 22 1.733 -0.350 2.214 1.00 0.00 O ATOM 286 CB CYS A 22 -0.352 0.331 0.006 1.00 0.00 C ATOM 287 SG CYS A 22 -1.785 0.217 -1.126 1.00 0.00 S ATOM 0 H CYS A 22 -1.016 -0.960 2.224 1.00 0.00 H new ATOM 0 HA CYS A 22 0.229 -1.659 -0.372 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.635 0.936 0.868 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.454 0.859 -0.503 1.00 0.00 H new ATOM 292 N LYS A 23 2.561 -1.374 0.376 1.00 0.00 N ATOM 293 CA LYS A 23 3.941 -1.318 0.830 1.00 0.00 C ATOM 294 C LYS A 23 4.735 -0.378 -0.078 1.00 0.00 C ATOM 295 O LYS A 23 4.288 -0.043 -1.175 1.00 0.00 O ATOM 296 CB LYS A 23 4.531 -2.727 0.924 1.00 0.00 C ATOM 297 CG LYS A 23 4.237 -3.355 2.288 1.00 0.00 C ATOM 298 CD LYS A 23 2.869 -4.040 2.293 1.00 0.00 C ATOM 299 CE LYS A 23 2.584 -4.688 3.648 1.00 0.00 C ATOM 300 NZ LYS A 23 2.439 -6.154 3.502 1.00 0.00 N ATOM 0 H LYS A 23 2.429 -1.814 -0.535 1.00 0.00 H new ATOM 0 HA LYS A 23 3.994 -0.907 1.838 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.115 -3.353 0.134 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.608 -2.685 0.763 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.012 -4.081 2.533 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.265 -2.586 3.060 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.092 -3.310 2.065 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.835 -4.797 1.510 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.394 -4.464 4.342 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.673 -4.267 4.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.246 -6.578 4.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.651 -6.362 2.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.318 -6.553 3.116 1.00 0.00 H new ATOM 313 N ARG A 24 5.900 0.021 0.410 1.00 0.00 N ATOM 314 CA ARG A 24 6.761 0.916 -0.345 1.00 0.00 C ATOM 315 C ARG A 24 8.180 0.349 -0.419 1.00 0.00 C ATOM 316 O ARG A 24 8.982 0.553 0.490 1.00 0.00 O ATOM 317 CB ARG A 24 6.807 2.305 0.295 1.00 0.00 C ATOM 318 CG ARG A 24 7.164 3.374 -0.739 1.00 0.00 C ATOM 319 CD ARG A 24 7.582 4.678 -0.059 1.00 0.00 C ATOM 320 NE ARG A 24 6.450 5.631 -0.052 1.00 0.00 N ATOM 321 CZ ARG A 24 5.476 5.635 0.869 1.00 0.00 C ATOM 322 NH1 ARG A 24 5.491 4.736 1.863 1.00 0.00 N ATOM 323 NH2 ARG A 24 4.488 6.537 0.796 1.00 0.00 N ATOM 0 H ARG A 24 6.268 -0.259 1.319 1.00 0.00 H new ATOM 0 HA ARG A 24 6.348 1.005 -1.350 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.840 2.535 0.742 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.541 2.314 1.101 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.974 3.015 -1.373 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.308 3.557 -1.388 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.906 4.478 0.962 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.432 5.115 -0.583 1.00 0.00 H new ATOM 0 HE ARG A 24 6.408 6.329 -0.795 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.243 4.049 1.918 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.750 4.739 2.564 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.477 7.221 0.039 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.747 6.540 1.497 1.00 0.00 H new ATOM 337 N ASN A 25 8.446 -0.351 -1.512 1.00 0.00 N ATOM 338 CA ASN A 25 9.755 -0.949 -1.718 1.00 0.00 C ATOM 339 C ASN A 25 9.916 -2.148 -0.782 1.00 0.00 C ATOM 340 O ASN A 25 11.035 -2.527 -0.440 1.00 0.00 O ATOM 341 CB ASN A 25 10.871 0.049 -1.404 1.00 0.00 C ATOM 342 CG ASN A 25 10.501 1.455 -1.881 1.00 0.00 C ATOM 343 OD1 ASN A 25 9.730 1.472 -2.964 1.00 0.00 O flip ATOM 344 ND2 ASN A 25 10.889 2.457 -1.303 1.00 0.00 N flip ATOM 0 H ASN A 25 7.778 -0.518 -2.264 1.00 0.00 H new ATOM 0 HA ASN A 25 9.826 -1.254 -2.762 1.00 0.00 H new ATOM 0 HB2 ASN A 25 11.059 0.063 -0.330 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.795 -0.271 -1.885 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.480 2.372 -0.476 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.623 3.380 -1.647 1.00 0.00 H new ATOM 351 N GLY A 26 8.780 -2.712 -0.394 1.00 0.00 N ATOM 352 CA GLY A 26 8.782 -3.860 0.495 1.00 0.00 C ATOM 353 C GLY A 26 8.787 -3.420 1.961 1.00 0.00 C ATOM 354 O GLY A 26 9.415 -4.060 2.803 1.00 0.00 O ATOM 0 H GLY A 26 7.854 -2.395 -0.679 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.905 -4.477 0.300 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.657 -4.478 0.294 1.00 0.00 H new ATOM 358 N LEU A 27 8.082 -2.328 2.219 1.00 0.00 N ATOM 359 CA LEU A 27 7.998 -1.794 3.568 1.00 0.00 C ATOM 360 C LEU A 27 6.612 -1.183 3.784 1.00 0.00 C ATOM 361 O LEU A 27 6.188 -0.312 3.027 1.00 0.00 O ATOM 362 CB LEU A 27 9.147 -0.819 3.831 1.00 0.00 C ATOM 363 CG LEU A 27 10.555 -1.354 3.562 1.00 0.00 C ATOM 364 CD1 LEU A 27 11.577 -0.216 3.529 1.00 0.00 C ATOM 365 CD2 LEU A 27 10.933 -2.435 4.575 1.00 0.00 C ATOM 0 H LEU A 27 7.564 -1.799 1.517 1.00 0.00 H new ATOM 0 HA LEU A 27 8.114 -2.592 4.301 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.993 0.068 3.216 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.094 -0.498 4.871 1.00 0.00 H new ATOM 0 HG LEU A 27 10.561 -1.820 2.577 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.569 -0.624 3.336 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.314 0.487 2.739 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.577 0.301 4.489 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.938 -2.798 4.361 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.905 -2.017 5.581 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.226 -3.262 4.506 1.00 0.00 H new ATOM 377 N PRO A 28 5.926 -1.678 4.849 1.00 0.00 N ATOM 378 CA PRO A 28 4.596 -1.191 5.175 1.00 0.00 C ATOM 379 C PRO A 28 4.663 0.196 5.819 1.00 0.00 C ATOM 380 O PRO A 28 4.139 0.402 6.912 1.00 0.00 O ATOM 381 CB PRO A 28 4.005 -2.246 6.096 1.00 0.00 C ATOM 382 CG PRO A 28 5.184 -3.046 6.624 1.00 0.00 C ATOM 383 CD PRO A 28 6.395 -2.711 5.768 1.00 0.00 C ATOM 0 HA PRO A 28 3.970 -1.056 4.293 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.449 -1.785 6.912 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.307 -2.888 5.558 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.375 -2.800 7.669 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.970 -4.114 6.582 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.224 -2.352 6.378 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.753 -3.588 5.229 1.00 0.00 H new ATOM 391 N VAL A 29 5.311 1.110 5.112 1.00 0.00 N ATOM 392 CA VAL A 29 5.453 2.471 5.601 1.00 0.00 C ATOM 393 C VAL A 29 4.460 3.377 4.870 1.00 0.00 C ATOM 394 O VAL A 29 4.687 4.580 4.747 1.00 0.00 O ATOM 395 CB VAL A 29 6.905 2.932 5.451 1.00 0.00 C ATOM 396 CG1 VAL A 29 7.325 2.948 3.980 1.00 0.00 C ATOM 397 CG2 VAL A 29 7.114 4.303 6.096 1.00 0.00 C ATOM 0 H VAL A 29 5.743 0.935 4.205 1.00 0.00 H new ATOM 0 HA VAL A 29 5.218 2.521 6.664 1.00 0.00 H new ATOM 0 HB VAL A 29 7.540 2.216 5.973 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.360 3.279 3.901 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.232 1.945 3.564 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.682 3.632 3.425 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.154 4.607 5.975 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.464 5.034 5.615 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.873 4.246 7.158 1.00 0.00 H new