USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 180 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 21 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 23 ASN : amide:sc= -0.056 X(o=-0.056,f=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.0035) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -53:sc=-0.00572 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot -38:sc= 0.0348 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.867 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 8 -6.069 1.488 4.057 1.00 0.00 N ATOM 2 CA ASN A 8 -6.290 1.108 5.442 1.00 0.00 C ATOM 3 C ASN A 8 -7.531 0.218 5.530 1.00 0.00 C ATOM 4 O ASN A 8 -8.346 0.371 6.440 1.00 0.00 O ATOM 5 CB ASN A 8 -6.528 2.340 6.319 1.00 0.00 C ATOM 6 CG ASN A 8 -5.802 2.207 7.659 1.00 0.00 C ATOM 7 OD1 ASN A 8 -5.876 1.196 8.337 1.00 0.00 O ATOM 8 ND2 ASN A 8 -5.099 3.282 8.002 1.00 0.00 N ATOM 0 HA ASN A 8 -5.403 0.581 5.793 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -6.180 3.233 5.800 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.597 2.467 6.491 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.579 3.293 8.879 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.080 4.096 7.388 1.00 0.00 H new ATOM 15 N GLY A 9 -7.637 -0.692 4.574 1.00 0.00 N ATOM 16 CA GLY A 9 -8.765 -1.607 4.532 1.00 0.00 C ATOM 17 C GLY A 9 -8.293 -3.050 4.344 1.00 0.00 C ATOM 18 O GLY A 9 -8.362 -3.856 5.270 1.00 0.00 O ATOM 0 H GLY A 9 -6.960 -0.816 3.821 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.339 -1.526 5.455 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.433 -1.330 3.716 1.00 0.00 H new ATOM 22 N LEU A 10 -7.825 -3.333 3.137 1.00 0.00 N ATOM 23 CA LEU A 10 -7.343 -4.665 2.814 1.00 0.00 C ATOM 24 C LEU A 10 -6.076 -4.553 1.963 1.00 0.00 C ATOM 25 O LEU A 10 -5.826 -3.515 1.351 1.00 0.00 O ATOM 26 CB LEU A 10 -8.450 -5.493 2.162 1.00 0.00 C ATOM 27 CG LEU A 10 -9.564 -5.977 3.094 1.00 0.00 C ATOM 28 CD1 LEU A 10 -10.932 -5.483 2.616 1.00 0.00 C ATOM 29 CD2 LEU A 10 -9.527 -7.499 3.249 1.00 0.00 C ATOM 0 H LEU A 10 -7.769 -2.662 2.371 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.070 -5.201 3.723 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.901 -4.898 1.367 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.995 -6.364 1.690 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.393 -5.548 4.082 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.706 -5.841 3.295 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.940 -4.393 2.599 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.126 -5.863 1.613 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -10.329 -7.816 3.916 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.660 -7.967 2.274 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.566 -7.799 3.668 1.00 0.00 H new ATOM 41 N PRO A 11 -5.291 -5.663 1.950 1.00 0.00 N ATOM 42 CA PRO A 11 -4.058 -5.698 1.184 1.00 0.00 C ATOM 43 C PRO A 11 -4.345 -5.842 -0.313 1.00 0.00 C ATOM 44 O PRO A 11 -4.032 -6.869 -0.913 1.00 0.00 O ATOM 45 CB PRO A 11 -3.274 -6.870 1.753 1.00 0.00 C ATOM 46 CG PRO A 11 -4.287 -7.728 2.493 1.00 0.00 C ATOM 47 CD PRO A 11 -5.557 -6.910 2.662 1.00 0.00 C ATOM 0 HA PRO A 11 -3.486 -4.774 1.268 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.788 -7.437 0.959 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.489 -6.525 2.426 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.493 -8.642 1.935 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.895 -8.029 3.464 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.420 -7.428 2.245 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.773 -6.727 3.715 1.00 0.00 H new ATOM 55 N VAL A 12 -4.938 -4.797 -0.871 1.00 0.00 N ATOM 56 CA VAL A 12 -5.272 -4.794 -2.286 1.00 0.00 C ATOM 57 C VAL A 12 -4.932 -3.426 -2.882 1.00 0.00 C ATOM 58 O VAL A 12 -5.536 -3.008 -3.869 1.00 0.00 O ATOM 59 CB VAL A 12 -6.739 -5.183 -2.478 1.00 0.00 C ATOM 60 CG1 VAL A 12 -6.939 -6.685 -2.274 1.00 0.00 C ATOM 61 CG2 VAL A 12 -7.647 -4.376 -1.546 1.00 0.00 C ATOM 0 H VAL A 12 -5.196 -3.947 -0.370 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.681 -5.537 -2.820 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.017 -4.945 -3.505 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.990 -6.935 -2.416 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.335 -7.234 -2.996 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.635 -6.959 -1.264 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.684 -4.672 -1.703 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.367 -4.568 -0.510 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.536 -3.313 -1.761 1.00 0.00 H new ATOM 71 N CYS A 13 -3.967 -2.767 -2.258 1.00 0.00 N ATOM 72 CA CYS A 13 -3.540 -1.456 -2.714 1.00 0.00 C ATOM 73 C CYS A 13 -3.064 -1.583 -4.163 1.00 0.00 C ATOM 74 O CYS A 13 -3.277 -0.680 -4.971 1.00 0.00 O ATOM 75 CB CYS A 13 -2.458 -0.866 -1.808 1.00 0.00 C ATOM 76 SG CYS A 13 -2.640 0.921 -1.458 1.00 0.00 S ATOM 0 H CYS A 13 -3.469 -3.117 -1.440 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.379 -0.761 -2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.460 -1.409 -0.863 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.485 -1.034 -2.270 1.00 0.00 H new ATOM 81 N GLY A 14 -2.428 -2.711 -4.447 1.00 0.00 N ATOM 82 CA GLY A 14 -1.920 -2.967 -5.784 1.00 0.00 C ATOM 83 C GLY A 14 -0.521 -2.377 -5.961 1.00 0.00 C ATOM 84 O GLY A 14 0.158 -2.663 -6.947 1.00 0.00 O ATOM 0 H GLY A 14 -2.253 -3.457 -3.774 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.891 -4.041 -5.966 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.596 -2.536 -6.522 1.00 0.00 H new ATOM 88 N GLU A 15 -0.129 -1.563 -4.992 1.00 0.00 N ATOM 89 CA GLU A 15 1.178 -0.930 -5.028 1.00 0.00 C ATOM 90 C GLU A 15 2.030 -1.403 -3.850 1.00 0.00 C ATOM 91 O GLU A 15 1.526 -2.054 -2.936 1.00 0.00 O ATOM 92 CB GLU A 15 1.049 0.595 -5.034 1.00 0.00 C ATOM 93 CG GLU A 15 1.986 1.220 -6.070 1.00 0.00 C ATOM 94 CD GLU A 15 1.253 2.264 -6.913 1.00 0.00 C ATOM 95 OE1 GLU A 15 0.661 3.204 -6.360 1.00 0.00 O ATOM 96 OE2 GLU A 15 1.312 2.075 -8.188 1.00 0.00 O ATOM 0 H GLU A 15 -0.694 -1.327 -4.176 1.00 0.00 H new ATOM 0 HA GLU A 15 1.676 -1.223 -5.952 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.019 0.876 -5.254 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.282 0.987 -4.044 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.833 1.684 -5.566 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.388 0.441 -6.718 1.00 0.00 H new ATOM 104 N THR A 16 3.308 -1.057 -3.907 1.00 0.00 N ATOM 105 CA THR A 16 4.236 -1.439 -2.856 1.00 0.00 C ATOM 106 C THR A 16 4.971 -0.208 -2.322 1.00 0.00 C ATOM 107 O THR A 16 4.829 0.888 -2.861 1.00 0.00 O ATOM 108 CB THR A 16 5.172 -2.510 -3.418 1.00 0.00 C ATOM 109 OG1 THR A 16 4.397 -3.158 -4.423 1.00 0.00 O ATOM 110 CG2 THR A 16 5.468 -3.618 -2.405 1.00 0.00 C ATOM 0 H THR A 16 3.723 -0.516 -4.666 1.00 0.00 H new ATOM 0 HA THR A 16 3.712 -1.863 -1.999 1.00 0.00 H new ATOM 0 HB THR A 16 6.106 -2.045 -3.733 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.930 -3.867 -4.841 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.137 -4.352 -2.854 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.942 -3.187 -1.523 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.537 -4.105 -2.115 1.00 0.00 H new ATOM 118 N CYS A 17 5.742 -0.431 -1.267 1.00 0.00 N ATOM 119 CA CYS A 17 6.500 0.647 -0.655 1.00 0.00 C ATOM 120 C CYS A 17 7.769 0.051 -0.040 1.00 0.00 C ATOM 121 O CYS A 17 7.982 0.147 1.168 1.00 0.00 O ATOM 122 CB CYS A 17 5.668 1.406 0.380 1.00 0.00 C ATOM 123 SG CYS A 17 4.801 0.348 1.596 1.00 0.00 S ATOM 0 H CYS A 17 5.858 -1.341 -0.821 1.00 0.00 H new ATOM 0 HA CYS A 17 6.773 1.380 -1.414 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.322 2.092 0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.930 2.013 -0.143 1.00 0.00 H new ATOM 128 N VAL A 18 8.578 -0.550 -0.898 1.00 0.00 N ATOM 129 CA VAL A 18 9.821 -1.160 -0.455 1.00 0.00 C ATOM 130 C VAL A 18 10.809 -0.063 -0.056 1.00 0.00 C ATOM 131 O VAL A 18 11.725 -0.303 0.730 1.00 0.00 O ATOM 132 CB VAL A 18 10.365 -2.089 -1.543 1.00 0.00 C ATOM 133 CG1 VAL A 18 11.360 -3.093 -0.958 1.00 0.00 C ATOM 134 CG2 VAL A 18 9.226 -2.806 -2.272 1.00 0.00 C ATOM 0 H VAL A 18 8.398 -0.628 -1.899 1.00 0.00 H new ATOM 0 HA VAL A 18 9.650 -1.779 0.426 1.00 0.00 H new ATOM 0 HB VAL A 18 10.896 -1.477 -2.272 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.732 -3.741 -1.751 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.195 -2.557 -0.506 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.863 -3.697 -0.199 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.640 -3.460 -3.040 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.655 -3.400 -1.559 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.571 -2.069 -2.737 1.00 0.00 H new ATOM 144 N GLY A 19 10.592 1.117 -0.616 1.00 0.00 N ATOM 145 CA GLY A 19 11.452 2.252 -0.329 1.00 0.00 C ATOM 146 C GLY A 19 10.822 3.164 0.727 1.00 0.00 C ATOM 147 O GLY A 19 11.460 4.104 1.200 1.00 0.00 O ATOM 0 H GLY A 19 9.832 1.312 -1.268 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.422 1.899 0.022 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.631 2.818 -1.243 1.00 0.00 H new ATOM 151 N GLY A 20 9.578 2.855 1.064 1.00 0.00 N ATOM 152 CA GLY A 20 8.856 3.635 2.054 1.00 0.00 C ATOM 153 C GLY A 20 7.940 4.660 1.383 1.00 0.00 C ATOM 154 O GLY A 20 7.533 5.638 2.010 1.00 0.00 O ATOM 0 H GLY A 20 9.052 2.075 0.669 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.264 2.971 2.684 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.564 4.147 2.706 1.00 0.00 H new ATOM 158 N THR A 21 7.645 4.403 0.117 1.00 0.00 N ATOM 159 CA THR A 21 6.785 5.292 -0.646 1.00 0.00 C ATOM 160 C THR A 21 5.800 4.485 -1.493 1.00 0.00 C ATOM 161 O THR A 21 6.126 4.070 -2.604 1.00 0.00 O ATOM 162 CB THR A 21 7.678 6.220 -1.472 1.00 0.00 C ATOM 163 OG1 THR A 21 6.770 7.157 -2.046 1.00 0.00 O ATOM 164 CG2 THR A 21 8.298 5.514 -2.679 1.00 0.00 C ATOM 0 H THR A 21 7.986 3.592 -0.399 1.00 0.00 H new ATOM 0 HA THR A 21 6.171 5.908 0.011 1.00 0.00 H new ATOM 0 HB THR A 21 8.470 6.619 -0.839 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.266 7.798 -2.597 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.922 6.217 -3.231 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.908 4.678 -2.338 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.506 5.143 -3.330 1.00 0.00 H new ATOM 172 N CYS A 22 4.614 4.286 -0.935 1.00 0.00 N ATOM 173 CA CYS A 22 3.579 3.535 -1.625 1.00 0.00 C ATOM 174 C CYS A 22 3.352 4.179 -2.995 1.00 0.00 C ATOM 175 O CYS A 22 3.035 3.490 -3.964 1.00 0.00 O ATOM 176 CB CYS A 22 2.289 3.465 -0.806 1.00 0.00 C ATOM 177 SG CYS A 22 1.566 5.089 -0.373 1.00 0.00 S ATOM 0 H CYS A 22 4.347 4.632 -0.013 1.00 0.00 H new ATOM 0 HA CYS A 22 3.902 2.503 -1.758 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.550 2.892 -1.366 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.489 2.915 0.114 1.00 0.00 H new ATOM 182 N ASN A 23 3.521 5.492 -3.032 1.00 0.00 N ATOM 183 CA ASN A 23 3.338 6.236 -4.266 1.00 0.00 C ATOM 184 C ASN A 23 1.881 6.115 -4.718 1.00 0.00 C ATOM 185 O ASN A 23 1.548 6.457 -5.852 1.00 0.00 O ATOM 186 CB ASN A 23 4.226 5.681 -5.381 1.00 0.00 C ATOM 187 CG ASN A 23 4.770 6.808 -6.260 1.00 0.00 C ATOM 188 OD1 ASN A 23 4.445 6.930 -7.430 1.00 0.00 O ATOM 189 ND2 ASN A 23 5.616 7.623 -5.634 1.00 0.00 N ATOM 0 H ASN A 23 3.783 6.060 -2.226 1.00 0.00 H new ATOM 0 HA ASN A 23 3.606 7.275 -4.076 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.054 5.122 -4.947 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.655 4.982 -5.992 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.035 8.406 -6.135 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.845 7.464 -4.653 1.00 0.00 H new ATOM 196 N THR A 24 1.051 5.627 -3.808 1.00 0.00 N ATOM 197 CA THR A 24 -0.363 5.456 -4.099 1.00 0.00 C ATOM 198 C THR A 24 -1.194 6.489 -3.335 1.00 0.00 C ATOM 199 O THR A 24 -0.794 6.942 -2.262 1.00 0.00 O ATOM 200 CB THR A 24 -0.742 4.010 -3.772 1.00 0.00 C ATOM 201 OG1 THR A 24 0.467 3.281 -3.973 1.00 0.00 O ATOM 202 CG2 THR A 24 -1.711 3.414 -4.794 1.00 0.00 C ATOM 0 H THR A 24 1.330 5.344 -2.869 1.00 0.00 H new ATOM 0 HA THR A 24 -0.573 5.632 -5.154 1.00 0.00 H new ATOM 0 HB THR A 24 -1.190 3.967 -2.779 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.818 3.470 -4.868 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.947 2.387 -4.515 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.627 4.005 -4.814 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.250 3.425 -5.782 1.00 0.00 H new ATOM 210 N PRO A 25 -2.363 6.842 -3.931 1.00 0.00 N ATOM 211 CA PRO A 25 -3.254 7.813 -3.319 1.00 0.00 C ATOM 212 C PRO A 25 -4.002 7.200 -2.134 1.00 0.00 C ATOM 213 O PRO A 25 -4.406 6.038 -2.183 1.00 0.00 O ATOM 214 CB PRO A 25 -4.178 8.261 -4.439 1.00 0.00 C ATOM 215 CG PRO A 25 -4.078 7.191 -5.514 1.00 0.00 C ATOM 216 CD PRO A 25 -2.868 6.326 -5.201 1.00 0.00 C ATOM 0 HA PRO A 25 -2.721 8.665 -2.897 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -5.203 8.362 -4.083 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.878 9.234 -4.827 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -4.984 6.586 -5.535 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -3.976 7.648 -6.499 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -3.143 5.274 -5.120 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -2.115 6.399 -5.986 1.00 0.00 H new ATOM 224 N GLY A 26 -4.166 8.007 -1.096 1.00 0.00 N ATOM 225 CA GLY A 26 -4.859 7.558 0.099 1.00 0.00 C ATOM 226 C GLY A 26 -4.454 6.128 0.464 1.00 0.00 C ATOM 227 O GLY A 26 -5.311 5.271 0.675 1.00 0.00 O ATOM 0 H GLY A 26 -3.831 8.970 -1.058 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.631 8.227 0.929 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.936 7.605 -0.062 1.00 0.00 H new ATOM 231 N CYS A 27 -3.147 5.916 0.527 1.00 0.00 N ATOM 232 CA CYS A 27 -2.619 4.605 0.863 1.00 0.00 C ATOM 233 C CYS A 27 -2.007 4.677 2.263 1.00 0.00 C ATOM 234 O CYS A 27 -1.750 5.766 2.776 1.00 0.00 O ATOM 235 CB CYS A 27 -1.607 4.120 -0.178 1.00 0.00 C ATOM 236 SG CYS A 27 0.114 3.983 0.432 1.00 0.00 S ATOM 0 H CYS A 27 -2.439 6.629 0.351 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.426 3.873 0.858 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.926 3.145 -0.548 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.624 4.804 -1.027 1.00 0.00 H new ATOM 241 N THR A 28 -1.793 3.505 2.842 1.00 0.00 N ATOM 242 CA THR A 28 -1.216 3.422 4.173 1.00 0.00 C ATOM 243 C THR A 28 -0.040 2.444 4.185 1.00 0.00 C ATOM 244 O THR A 28 -0.071 1.440 4.896 1.00 0.00 O ATOM 245 CB THR A 28 -2.332 3.043 5.149 1.00 0.00 C ATOM 246 OG1 THR A 28 -1.744 3.220 6.435 1.00 0.00 O ATOM 247 CG2 THR A 28 -2.674 1.553 5.097 1.00 0.00 C ATOM 0 H THR A 28 -2.009 2.605 2.414 1.00 0.00 H new ATOM 0 HA THR A 28 -0.803 4.381 4.485 1.00 0.00 H new ATOM 0 HB THR A 28 -3.224 3.628 4.925 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.400 2.997 7.128 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.471 1.338 5.808 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.004 1.290 4.092 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.791 0.968 5.354 1.00 0.00 H new ATOM 255 N CYS A 29 0.968 2.771 3.391 1.00 0.00 N ATOM 256 CA CYS A 29 2.152 1.933 3.302 1.00 0.00 C ATOM 257 C CYS A 29 2.292 1.159 4.612 1.00 0.00 C ATOM 258 O CYS A 29 2.468 1.754 5.674 1.00 0.00 O ATOM 259 CB CYS A 29 3.404 2.755 2.988 1.00 0.00 C ATOM 260 SG CYS A 29 4.977 1.826 3.089 1.00 0.00 S ATOM 0 H CYS A 29 0.990 3.604 2.803 1.00 0.00 H new ATOM 0 HA CYS A 29 2.042 1.230 2.476 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.307 3.170 1.985 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.451 3.597 3.678 1.00 0.00 H new ATOM 265 N SER A 30 2.210 -0.159 4.496 1.00 0.00 N ATOM 266 CA SER A 30 2.326 -1.022 5.660 1.00 0.00 C ATOM 267 C SER A 30 3.511 -1.975 5.488 1.00 0.00 C ATOM 268 O SER A 30 3.950 -2.604 6.450 1.00 0.00 O ATOM 269 CB SER A 30 1.038 -1.814 5.889 1.00 0.00 C ATOM 270 OG SER A 30 1.002 -2.415 7.180 1.00 0.00 O ATOM 0 H SER A 30 2.065 -0.650 3.614 1.00 0.00 H new ATOM 0 HA SER A 30 2.495 -0.395 6.535 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.180 -1.152 5.774 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.948 -2.588 5.127 1.00 0.00 H new ATOM 0 HG SER A 30 1.896 -2.742 7.414 1.00 0.00 H new ATOM 276 N TRP A 31 3.996 -2.050 4.258 1.00 0.00 N ATOM 277 CA TRP A 31 5.122 -2.915 3.949 1.00 0.00 C ATOM 278 C TRP A 31 4.699 -4.359 4.228 1.00 0.00 C ATOM 279 O TRP A 31 4.045 -4.635 5.232 1.00 0.00 O ATOM 280 CB TRP A 31 6.367 -2.495 4.732 1.00 0.00 C ATOM 281 CG TRP A 31 7.610 -2.293 3.862 1.00 0.00 C ATOM 282 CD1 TRP A 31 8.112 -1.140 3.397 1.00 0.00 C ATOM 283 CD2 TRP A 31 8.492 -3.323 3.370 1.00 0.00 C ATOM 284 NE1 TRP A 31 9.249 -1.353 2.643 1.00 0.00 N ATOM 285 CE2 TRP A 31 9.487 -2.721 2.627 1.00 0.00 C ATOM 286 CE3 TRP A 31 8.451 -4.717 3.548 1.00 0.00 C ATOM 287 CZ2 TRP A 31 10.516 -3.436 2.002 1.00 0.00 C ATOM 288 CZ3 TRP A 31 9.486 -5.417 2.917 1.00 0.00 C ATOM 289 CH2 TRP A 31 10.496 -4.827 2.164 1.00 0.00 C ATOM 0 H TRP A 31 3.630 -1.526 3.463 1.00 0.00 H new ATOM 0 HA TRP A 31 5.397 -2.830 2.898 1.00 0.00 H new ATOM 0 HB2 TRP A 31 6.154 -1.568 5.264 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.583 -3.252 5.486 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.682 -0.168 3.588 1.00 0.00 H new ATOM 0 HE1 TRP A 31 9.811 -0.637 2.182 1.00 0.00 H new ATOM 0 HE3 TRP A 31 7.682 -5.209 4.126 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 11.284 -2.941 1.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 9.502 -6.492 3.022 1.00 0.00 H new ATOM 0 HH2 TRP A 31 11.260 -5.438 1.707 1.00 0.00 H new ATOM 300 N PRO A 32 5.101 -5.265 3.297 1.00 0.00 N ATOM 301 CA PRO A 32 5.874 -4.855 2.137 1.00 0.00 C ATOM 302 C PRO A 32 4.987 -4.144 1.112 1.00 0.00 C ATOM 303 O PRO A 32 5.485 -3.416 0.254 1.00 0.00 O ATOM 304 CB PRO A 32 6.491 -6.137 1.601 1.00 0.00 C ATOM 305 CG PRO A 32 5.673 -7.273 2.196 1.00 0.00 C ATOM 306 CD PRO A 32 4.832 -6.700 3.325 1.00 0.00 C ATOM 0 HA PRO A 32 6.649 -4.129 2.383 1.00 0.00 H new ATOM 0 HB2 PRO A 32 6.458 -6.161 0.512 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.539 -6.217 1.890 1.00 0.00 H new ATOM 0 HG2 PRO A 32 5.035 -7.723 1.435 1.00 0.00 H new ATOM 0 HG3 PRO A 32 6.328 -8.060 2.569 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.773 -6.907 3.174 1.00 0.00 H new ATOM 0 HD3 PRO A 32 5.108 -7.136 4.285 1.00 0.00 H new ATOM 314 N VAL A 33 3.689 -4.379 1.235 1.00 0.00 N ATOM 315 CA VAL A 33 2.729 -3.770 0.330 1.00 0.00 C ATOM 316 C VAL A 33 1.852 -2.788 1.109 1.00 0.00 C ATOM 317 O VAL A 33 1.578 -2.997 2.291 1.00 0.00 O ATOM 318 CB VAL A 33 1.922 -4.856 -0.383 1.00 0.00 C ATOM 319 CG1 VAL A 33 1.392 -4.351 -1.728 1.00 0.00 C ATOM 320 CG2 VAL A 33 2.752 -6.128 -0.564 1.00 0.00 C ATOM 0 H VAL A 33 3.280 -4.983 1.948 1.00 0.00 H new ATOM 0 HA VAL A 33 3.242 -3.202 -0.446 1.00 0.00 H new ATOM 0 HB VAL A 33 1.065 -5.102 0.244 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.822 -5.142 -2.215 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.747 -3.487 -1.564 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.229 -4.063 -2.364 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.154 -6.883 -1.074 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.637 -5.903 -1.160 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.058 -6.505 0.412 1.00 0.00 H new ATOM 330 N CYS A 34 1.437 -1.737 0.418 1.00 0.00 N ATOM 331 CA CYS A 34 0.597 -0.722 1.030 1.00 0.00 C ATOM 332 C CYS A 34 -0.831 -1.266 1.113 1.00 0.00 C ATOM 333 O CYS A 34 -1.118 -2.346 0.598 1.00 0.00 O ATOM 334 CB CYS A 34 0.660 0.601 0.264 1.00 0.00 C ATOM 335 SG CYS A 34 -0.726 0.881 -0.899 1.00 0.00 S ATOM 0 H CYS A 34 1.667 -1.566 -0.561 1.00 0.00 H new ATOM 0 HA CYS A 34 0.960 -0.503 2.034 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.684 1.420 0.983 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.596 0.638 -0.293 1.00 0.00 H new ATOM 340 N THR A 35 -1.687 -0.494 1.765 1.00 0.00 N ATOM 341 CA THR A 35 -3.078 -0.885 1.923 1.00 0.00 C ATOM 342 C THR A 35 -3.986 0.345 1.877 1.00 0.00 C ATOM 343 O THR A 35 -3.515 1.474 2.008 1.00 0.00 O ATOM 344 CB THR A 35 -3.200 -1.684 3.223 1.00 0.00 C ATOM 345 OG1 THR A 35 -2.255 -1.071 4.096 1.00 0.00 O ATOM 346 CG2 THR A 35 -2.696 -3.120 3.077 1.00 0.00 C ATOM 0 H THR A 35 -1.445 0.401 2.190 1.00 0.00 H new ATOM 0 HA THR A 35 -3.406 -1.522 1.102 1.00 0.00 H new ATOM 0 HB THR A 35 -4.241 -1.696 3.545 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.269 -1.526 4.964 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.805 -3.642 4.027 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.278 -3.634 2.312 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.645 -3.109 2.787 1.00 0.00 H new ATOM 354 N ARG A 36 -5.272 0.085 1.692 1.00 0.00 N ATOM 355 CA ARG A 36 -6.251 1.157 1.628 1.00 0.00 C ATOM 356 C ARG A 36 -6.921 1.346 2.990 1.00 0.00 C ATOM 357 O ARG A 36 -8.118 1.615 3.064 1.00 0.00 O ATOM 358 CB ARG A 36 -7.322 0.862 0.576 1.00 0.00 C ATOM 359 CG ARG A 36 -7.419 2.000 -0.442 1.00 0.00 C ATOM 360 CD ARG A 36 -7.943 1.490 -1.786 1.00 0.00 C ATOM 361 NE ARG A 36 -6.811 1.107 -2.659 1.00 0.00 N ATOM 362 CZ ARG A 36 -6.936 0.780 -3.952 1.00 0.00 C ATOM 363 NH1 ARG A 36 -8.145 0.788 -4.531 1.00 0.00 N ATOM 364 NH2 ARG A 36 -5.854 0.445 -4.666 1.00 0.00 N ATOM 0 H ARG A 36 -5.659 -0.853 1.584 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.726 2.070 1.349 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.086 -0.070 0.063 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.287 0.722 1.063 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -8.081 2.778 -0.061 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.438 2.455 -0.579 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -8.598 0.633 -1.629 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.540 2.263 -2.270 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.877 1.091 -2.250 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.969 1.043 -3.987 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -8.241 0.539 -5.516 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.934 0.439 -4.225 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.950 0.196 -5.651 1.00 0.00 H new