USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 226 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 32 TYR OH : rot 165:sc= -0.506 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.532 K(o=-1,f=-2.4) USER MOD Set 2.1: A 4 HIS : no HE2:sc= -10.4! C(o=-10!,f=-8.1!) USER MOD Set 2.2: A 5 TYR OH : rot 180:sc= -0.0128 USER MOD Set 3.1: A 2 GLN : amide:sc= 1.13 K(o=1.1,f=-5.6!) USER MOD Set 3.2: A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.177 K(o=-0.18,f=-0.92) USER MOD Single : A 13 TYR OH : rot 80:sc= 0.0172 USER MOD Single : A 14 SER OG : rot 73:sc= 0.405 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 58:sc= 0.978 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.0815 K(o=-0.082,f=-0.77) USER MOD Single : A 29 ASN : amide:sc= -3.76 K(o=-3.8,f=-8.7!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -6.766 4.349 0.233 1.00 0.00 N ATOM 18 CA GLN A 2 -6.104 3.850 -1.003 1.00 0.00 C ATOM 19 C GLN A 2 -6.966 2.720 -1.595 1.00 0.00 C ATOM 20 O GLN A 2 -7.649 2.025 -0.870 1.00 0.00 O ATOM 21 CB GLN A 2 -4.702 3.333 -0.636 1.00 0.00 C ATOM 22 CG GLN A 2 -3.988 2.830 -1.889 1.00 0.00 C ATOM 23 CD GLN A 2 -3.779 3.994 -2.860 1.00 0.00 C ATOM 24 OE1 GLN A 2 -4.638 4.315 -3.656 1.00 0.00 O ATOM 25 NE2 GLN A 2 -2.648 4.650 -2.827 1.00 0.00 N ATOM 0 HA GLN A 2 -6.003 4.644 -1.743 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.121 4.130 -0.171 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.782 2.529 0.095 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -3.028 2.389 -1.621 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.576 2.046 -2.366 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.923 4.384 -2.160 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.491 5.428 -3.468 1.00 0.00 H new ATOM 34 N SER A 3 -6.923 2.562 -2.895 1.00 0.00 N ATOM 35 CA SER A 3 -7.774 1.502 -3.530 1.00 0.00 C ATOM 36 C SER A 3 -6.985 0.215 -3.778 1.00 0.00 C ATOM 37 O SER A 3 -5.838 0.095 -3.395 1.00 0.00 O ATOM 38 CB SER A 3 -8.326 2.011 -4.853 1.00 0.00 C ATOM 39 OG SER A 3 -8.211 3.429 -4.789 1.00 0.00 O ATOM 0 H SER A 3 -6.348 3.109 -3.536 1.00 0.00 H new ATOM 0 HA SER A 3 -8.588 1.276 -2.842 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.763 1.609 -5.695 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.364 1.707 -4.989 1.00 0.00 H new ATOM 0 HG SER A 3 -8.551 3.823 -5.620 1.00 0.00 H new ATOM 45 N HIS A 4 -7.630 -0.724 -4.425 1.00 0.00 N ATOM 46 CA HIS A 4 -6.964 -2.027 -4.703 1.00 0.00 C ATOM 47 C HIS A 4 -5.724 -1.781 -5.590 1.00 0.00 C ATOM 48 O HIS A 4 -5.636 -0.772 -6.264 1.00 0.00 O ATOM 49 CB HIS A 4 -7.982 -2.937 -5.427 1.00 0.00 C ATOM 50 CG HIS A 4 -7.463 -4.383 -5.525 1.00 0.00 C ATOM 51 ND1 HIS A 4 -7.932 -5.258 -6.293 1.00 0.00 N ATOM 52 CD2 HIS A 4 -6.496 -5.037 -4.786 1.00 0.00 C ATOM 53 CE1 HIS A 4 -7.367 -6.384 -6.111 1.00 0.00 C ATOM 54 NE2 HIS A 4 -6.437 -6.336 -5.168 1.00 0.00 N ATOM 0 H HIS A 4 -8.586 -0.642 -4.771 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.638 -2.507 -3.780 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.931 -2.924 -4.891 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.175 -2.548 -6.427 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -8.671 -5.089 -6.975 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.882 -4.583 -4.022 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.617 -7.278 -6.663 1.00 0.00 H new ATOM 62 N TYR A 5 -4.795 -2.699 -5.570 1.00 0.00 N ATOM 63 CA TYR A 5 -3.546 -2.512 -6.385 1.00 0.00 C ATOM 64 C TYR A 5 -2.953 -1.113 -6.151 1.00 0.00 C ATOM 65 O TYR A 5 -2.200 -0.621 -6.970 1.00 0.00 O ATOM 66 CB TYR A 5 -3.854 -2.645 -7.880 1.00 0.00 C ATOM 67 CG TYR A 5 -4.716 -3.865 -8.165 1.00 0.00 C ATOM 68 CD1 TYR A 5 -4.177 -5.120 -8.074 1.00 0.00 C ATOM 69 CD2 TYR A 5 -6.039 -3.723 -8.526 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.945 -6.234 -8.338 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.812 -4.833 -8.794 1.00 0.00 C ATOM 72 CZ TYR A 5 -6.270 -6.099 -8.704 1.00 0.00 C ATOM 73 OH TYR A 5 -7.040 -7.212 -8.969 1.00 0.00 O ATOM 0 H TYR A 5 -4.840 -3.564 -5.032 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.836 -3.279 -6.076 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.365 -1.748 -8.228 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.921 -2.718 -8.440 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.141 -5.238 -7.793 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.473 -2.737 -8.599 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.508 -7.218 -8.258 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.847 -4.711 -9.076 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.948 -6.932 -9.210 1.00 0.00 H new ATOM 83 N GLY A 6 -3.300 -0.505 -5.044 1.00 0.00 N ATOM 84 CA GLY A 6 -2.776 0.866 -4.759 1.00 0.00 C ATOM 85 C GLY A 6 -1.606 0.839 -3.755 1.00 0.00 C ATOM 86 O GLY A 6 -1.480 -0.075 -2.967 1.00 0.00 O ATOM 0 H GLY A 6 -3.917 -0.894 -4.331 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.445 1.328 -5.689 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.580 1.486 -4.363 1.00 0.00 H new ATOM 90 N GLN A 7 -0.779 1.855 -3.817 1.00 0.00 N ATOM 91 CA GLN A 7 0.393 1.923 -2.888 1.00 0.00 C ATOM 92 C GLN A 7 -0.009 2.513 -1.533 1.00 0.00 C ATOM 93 O GLN A 7 -0.480 3.630 -1.463 1.00 0.00 O ATOM 94 CB GLN A 7 1.453 2.833 -3.504 1.00 0.00 C ATOM 95 CG GLN A 7 2.638 2.921 -2.544 1.00 0.00 C ATOM 96 CD GLN A 7 3.856 3.466 -3.285 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.737 4.162 -4.274 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.044 3.172 -2.841 1.00 0.00 N ATOM 0 H GLN A 7 -0.864 2.636 -4.467 1.00 0.00 H new ATOM 0 HA GLN A 7 0.772 0.912 -2.738 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.776 2.439 -4.468 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.040 3.825 -3.687 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.391 3.569 -1.703 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.860 1.936 -2.133 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.148 2.588 -2.011 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.871 3.526 -3.323 1.00 0.00 H new ATOM 107 N CYS A 8 0.193 1.753 -0.483 1.00 0.00 N ATOM 108 CA CYS A 8 -0.150 2.257 0.860 1.00 0.00 C ATOM 109 C CYS A 8 1.108 2.582 1.648 1.00 0.00 C ATOM 110 O CYS A 8 1.088 3.433 2.514 1.00 0.00 O ATOM 111 CB CYS A 8 -0.888 1.170 1.610 1.00 0.00 C ATOM 112 SG CYS A 8 -0.333 -0.533 1.366 1.00 0.00 S ATOM 0 H CYS A 8 0.580 0.810 -0.510 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.758 3.155 0.750 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.827 1.395 2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.941 1.224 1.332 1.00 0.00 H new ATOM 117 N GLY A 9 2.187 1.898 1.342 1.00 0.00 N ATOM 118 CA GLY A 9 3.429 2.163 2.113 1.00 0.00 C ATOM 119 C GLY A 9 4.699 1.942 1.289 1.00 0.00 C ATOM 120 O GLY A 9 4.716 2.131 0.088 1.00 0.00 O ATOM 0 H GLY A 9 2.256 1.189 0.612 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.412 3.190 2.477 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.453 1.514 2.989 1.00 0.00 H new ATOM 124 N GLY A 10 5.738 1.537 1.968 1.00 0.00 N ATOM 125 CA GLY A 10 7.028 1.329 1.283 1.00 0.00 C ATOM 126 C GLY A 10 7.885 2.592 1.422 1.00 0.00 C ATOM 127 O GLY A 10 7.402 3.688 1.227 1.00 0.00 O ATOM 0 H GLY A 10 5.741 1.343 2.969 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.548 0.474 1.714 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.861 1.103 0.230 1.00 0.00 H new ATOM 131 N ILE A 11 9.130 2.425 1.755 1.00 0.00 N ATOM 132 CA ILE A 11 9.987 3.627 1.925 1.00 0.00 C ATOM 133 C ILE A 11 9.875 4.526 0.695 1.00 0.00 C ATOM 134 O ILE A 11 9.609 4.064 -0.396 1.00 0.00 O ATOM 135 CB ILE A 11 11.442 3.195 2.119 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.515 2.171 3.256 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.299 4.422 2.486 1.00 0.00 C ATOM 138 CD1 ILE A 11 12.945 1.648 3.360 1.00 0.00 C ATOM 0 H ILE A 11 9.586 1.527 1.915 1.00 0.00 H new ATOM 0 HA ILE A 11 9.654 4.183 2.802 1.00 0.00 H new ATOM 0 HB ILE A 11 11.817 2.752 1.197 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.212 2.631 4.197 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.826 1.348 3.067 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.335 4.114 2.624 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.243 5.158 1.684 1.00 0.00 H new ATOM 0 HG23 ILE A 11 11.926 4.863 3.410 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.008 0.918 4.167 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.229 1.175 2.420 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.621 2.477 3.568 1.00 0.00 H new ATOM 150 N GLY A 12 10.084 5.790 0.902 1.00 0.00 N ATOM 151 CA GLY A 12 9.989 6.745 -0.231 1.00 0.00 C ATOM 152 C GLY A 12 8.527 7.135 -0.514 1.00 0.00 C ATOM 153 O GLY A 12 8.264 8.055 -1.264 1.00 0.00 O ATOM 0 H GLY A 12 10.316 6.204 1.805 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.569 7.640 -0.005 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.428 6.298 -1.123 1.00 0.00 H new ATOM 157 N TYR A 13 7.611 6.425 0.093 1.00 0.00 N ATOM 158 CA TYR A 13 6.165 6.740 -0.129 1.00 0.00 C ATOM 159 C TYR A 13 5.702 7.831 0.840 1.00 0.00 C ATOM 160 O TYR A 13 5.936 7.740 2.030 1.00 0.00 O ATOM 161 CB TYR A 13 5.347 5.467 0.108 1.00 0.00 C ATOM 162 CG TYR A 13 3.852 5.766 -0.057 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.322 6.040 -1.303 1.00 0.00 C ATOM 164 CD2 TYR A 13 3.010 5.766 1.040 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.974 6.304 -1.448 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.671 6.028 0.890 1.00 0.00 C ATOM 167 CZ TYR A 13 1.141 6.299 -0.352 1.00 0.00 C ATOM 168 OH TYR A 13 -0.208 6.560 -0.496 1.00 0.00 O ATOM 0 H TYR A 13 7.797 5.648 0.727 1.00 0.00 H new ATOM 0 HA TYR A 13 6.024 7.098 -1.149 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.651 4.693 -0.596 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.541 5.081 1.109 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.966 6.048 -2.170 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.409 5.558 2.022 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.571 6.516 -2.427 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.026 6.022 1.756 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.666 5.753 -0.811 1.00 0.00 H new ATOM 178 N SER A 14 5.053 8.839 0.307 1.00 0.00 N ATOM 179 CA SER A 14 4.563 9.958 1.175 1.00 0.00 C ATOM 180 C SER A 14 3.041 10.104 1.060 1.00 0.00 C ATOM 181 O SER A 14 2.545 11.123 0.620 1.00 0.00 O ATOM 182 CB SER A 14 5.228 11.259 0.724 1.00 0.00 C ATOM 183 OG SER A 14 4.904 11.356 -0.655 1.00 0.00 O ATOM 0 H SER A 14 4.842 8.936 -0.686 1.00 0.00 H new ATOM 0 HA SER A 14 4.815 9.740 2.213 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.849 12.115 1.283 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.307 11.229 0.879 1.00 0.00 H new ATOM 0 HG SER A 14 3.956 11.583 -0.753 1.00 0.00 H new ATOM 189 N GLY A 15 2.336 9.077 1.453 1.00 0.00 N ATOM 190 CA GLY A 15 0.855 9.129 1.378 1.00 0.00 C ATOM 191 C GLY A 15 0.224 8.349 2.548 1.00 0.00 C ATOM 192 O GLY A 15 0.918 7.865 3.423 1.00 0.00 O ATOM 0 H GLY A 15 2.724 8.208 1.821 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.521 10.166 1.403 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.519 8.708 0.430 1.00 0.00 H new ATOM 196 N PRO A 16 -1.091 8.251 2.539 1.00 0.00 N ATOM 197 CA PRO A 16 -1.808 7.521 3.579 1.00 0.00 C ATOM 198 C PRO A 16 -1.503 6.032 3.472 1.00 0.00 C ATOM 199 O PRO A 16 -1.114 5.560 2.427 1.00 0.00 O ATOM 200 CB PRO A 16 -3.295 7.770 3.300 1.00 0.00 C ATOM 201 CG PRO A 16 -3.384 8.599 1.990 1.00 0.00 C ATOM 202 CD PRO A 16 -1.941 8.863 1.511 1.00 0.00 C ATOM 0 HA PRO A 16 -1.520 7.847 4.578 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.830 6.826 3.195 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.757 8.308 4.128 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.947 8.057 1.230 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.908 9.539 2.165 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.761 8.419 0.532 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.744 9.931 1.418 1.00 0.00 H new ATOM 210 N THR A 17 -1.714 5.324 4.540 1.00 0.00 N ATOM 211 CA THR A 17 -1.399 3.858 4.527 1.00 0.00 C ATOM 212 C THR A 17 -2.631 3.013 4.876 1.00 0.00 C ATOM 213 O THR A 17 -2.509 1.945 5.447 1.00 0.00 O ATOM 214 CB THR A 17 -0.282 3.595 5.543 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.827 3.996 6.796 1.00 0.00 O ATOM 216 CG2 THR A 17 0.916 4.523 5.306 1.00 0.00 C ATOM 0 H THR A 17 -2.087 5.685 5.418 1.00 0.00 H new ATOM 0 HA THR A 17 -1.082 3.573 3.524 1.00 0.00 H new ATOM 0 HB THR A 17 0.042 2.556 5.482 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.163 3.854 7.502 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.691 4.312 6.043 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.312 4.357 4.304 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.597 5.561 5.402 1.00 0.00 H new ATOM 224 N VAL A 18 -3.790 3.509 4.522 1.00 0.00 N ATOM 225 CA VAL A 18 -5.046 2.741 4.795 1.00 0.00 C ATOM 226 C VAL A 18 -5.610 2.199 3.473 1.00 0.00 C ATOM 227 O VAL A 18 -5.988 2.958 2.604 1.00 0.00 O ATOM 228 CB VAL A 18 -6.075 3.675 5.449 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.257 2.847 5.969 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.419 4.401 6.628 1.00 0.00 C ATOM 0 H VAL A 18 -3.922 4.408 4.058 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.831 1.908 5.464 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.427 4.400 4.715 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.988 3.509 6.434 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.723 2.317 5.138 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.901 2.126 6.705 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.145 5.065 7.096 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.073 3.670 7.359 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.571 4.985 6.270 1.00 0.00 H new ATOM 240 N CYS A 19 -5.652 0.895 3.347 1.00 0.00 N ATOM 241 CA CYS A 19 -6.176 0.299 2.078 1.00 0.00 C ATOM 242 C CYS A 19 -7.704 0.251 2.082 1.00 0.00 C ATOM 243 O CYS A 19 -8.328 0.238 3.123 1.00 0.00 O ATOM 244 CB CYS A 19 -5.630 -1.108 1.919 1.00 0.00 C ATOM 245 SG CYS A 19 -3.829 -1.314 1.829 1.00 0.00 S ATOM 0 H CYS A 19 -5.351 0.226 4.056 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.853 0.924 1.246 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.994 -1.704 2.756 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.061 -1.534 1.013 1.00 0.00 H new ATOM 250 N ALA A 20 -8.273 0.227 0.904 1.00 0.00 N ATOM 251 CA ALA A 20 -9.760 0.179 0.803 1.00 0.00 C ATOM 252 C ALA A 20 -10.298 -1.093 1.466 1.00 0.00 C ATOM 253 O ALA A 20 -9.624 -2.103 1.513 1.00 0.00 O ATOM 254 CB ALA A 20 -10.152 0.180 -0.676 1.00 0.00 C ATOM 0 H ALA A 20 -7.775 0.239 0.014 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.184 1.046 1.310 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.238 0.145 -0.765 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.778 1.087 -1.151 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.720 -0.691 -1.168 1.00 0.00 H new ATOM 260 N SER A 21 -11.505 -1.016 1.959 1.00 0.00 N ATOM 261 CA SER A 21 -12.102 -2.206 2.626 1.00 0.00 C ATOM 262 C SER A 21 -11.959 -3.455 1.754 1.00 0.00 C ATOM 263 O SER A 21 -12.086 -3.393 0.548 1.00 0.00 O ATOM 264 CB SER A 21 -13.585 -1.943 2.872 1.00 0.00 C ATOM 265 OG SER A 21 -13.606 -1.055 3.977 1.00 0.00 O ATOM 0 H SER A 21 -12.098 -0.187 1.929 1.00 0.00 H new ATOM 0 HA SER A 21 -11.578 -2.376 3.566 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.061 -1.500 1.997 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.121 -2.866 3.093 1.00 0.00 H new ATOM 0 HG SER A 21 -14.534 -0.833 4.200 1.00 0.00 H new ATOM 271 N GLY A 22 -11.696 -4.563 2.390 1.00 0.00 N ATOM 272 CA GLY A 22 -11.554 -5.828 1.633 1.00 0.00 C ATOM 273 C GLY A 22 -10.083 -6.129 1.334 1.00 0.00 C ATOM 274 O GLY A 22 -9.703 -7.272 1.175 1.00 0.00 O ATOM 0 H GLY A 22 -11.574 -4.642 3.400 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.987 -6.648 2.205 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.112 -5.761 0.699 1.00 0.00 H new ATOM 278 N THR A 23 -9.293 -5.089 1.271 1.00 0.00 N ATOM 279 CA THR A 23 -7.842 -5.276 0.979 1.00 0.00 C ATOM 280 C THR A 23 -6.985 -4.868 2.172 1.00 0.00 C ATOM 281 O THR A 23 -7.453 -4.223 3.089 1.00 0.00 O ATOM 282 CB THR A 23 -7.466 -4.409 -0.223 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.406 -3.338 -0.214 1.00 0.00 O ATOM 284 CG2 THR A 23 -7.711 -5.149 -1.528 1.00 0.00 C ATOM 0 H THR A 23 -9.589 -4.123 1.409 1.00 0.00 H new ATOM 0 HA THR A 23 -7.661 -6.330 0.768 1.00 0.00 H new ATOM 0 HB THR A 23 -6.419 -4.112 -0.158 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.352 -2.863 0.641 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.435 -4.509 -2.366 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.108 -6.057 -1.550 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.766 -5.412 -1.604 1.00 0.00 H new ATOM 292 N THR A 24 -5.744 -5.259 2.127 1.00 0.00 N ATOM 293 CA THR A 24 -4.812 -4.911 3.241 1.00 0.00 C ATOM 294 C THR A 24 -3.483 -4.444 2.672 1.00 0.00 C ATOM 295 O THR A 24 -3.162 -4.737 1.541 1.00 0.00 O ATOM 296 CB THR A 24 -4.575 -6.146 4.110 1.00 0.00 C ATOM 297 OG1 THR A 24 -4.988 -7.245 3.301 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.500 -6.163 5.322 1.00 0.00 C ATOM 0 H THR A 24 -5.332 -5.804 1.370 1.00 0.00 H new ATOM 0 HA THR A 24 -5.253 -4.114 3.840 1.00 0.00 H new ATOM 0 HB THR A 24 -3.538 -6.172 4.446 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.862 -8.081 3.796 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.304 -7.055 5.917 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.321 -5.275 5.929 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.537 -6.171 4.988 1.00 0.00 H new ATOM 306 N CYS A 25 -2.723 -3.742 3.464 1.00 0.00 N ATOM 307 CA CYS A 25 -1.419 -3.244 2.951 1.00 0.00 C ATOM 308 C CYS A 25 -0.398 -4.380 2.912 1.00 0.00 C ATOM 309 O CYS A 25 0.157 -4.758 3.925 1.00 0.00 O ATOM 310 CB CYS A 25 -0.908 -2.130 3.857 1.00 0.00 C ATOM 311 SG CYS A 25 0.391 -1.072 3.179 1.00 0.00 S ATOM 0 H CYS A 25 -2.943 -3.495 4.429 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.559 -2.860 1.941 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.753 -1.499 4.132 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.535 -2.582 4.776 1.00 0.00 H new ATOM 316 N GLN A 26 -0.173 -4.896 1.736 1.00 0.00 N ATOM 317 CA GLN A 26 0.800 -6.012 1.596 1.00 0.00 C ATOM 318 C GLN A 26 2.179 -5.478 1.198 1.00 0.00 C ATOM 319 O GLN A 26 2.375 -5.029 0.081 1.00 0.00 O ATOM 320 CB GLN A 26 0.302 -6.966 0.504 1.00 0.00 C ATOM 321 CG GLN A 26 -1.128 -7.413 0.831 1.00 0.00 C ATOM 322 CD GLN A 26 -1.242 -8.929 0.642 1.00 0.00 C ATOM 323 OE1 GLN A 26 -0.565 -9.518 -0.177 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.090 -9.595 1.375 1.00 0.00 N ATOM 0 H GLN A 26 -0.619 -4.594 0.870 1.00 0.00 H new ATOM 0 HA GLN A 26 0.885 -6.531 2.551 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.327 -6.470 -0.466 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.959 -7.833 0.436 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.380 -7.143 1.857 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.839 -6.900 0.183 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.662 -9.107 2.065 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.182 -10.604 1.259 1.00 0.00 H new ATOM 333 N VAL A 27 3.109 -5.531 2.118 1.00 0.00 N ATOM 334 CA VAL A 27 4.479 -5.041 1.787 1.00 0.00 C ATOM 335 C VAL A 27 4.948 -5.687 0.490 1.00 0.00 C ATOM 336 O VAL A 27 4.778 -6.877 0.305 1.00 0.00 O ATOM 337 CB VAL A 27 5.443 -5.434 2.911 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.854 -4.949 2.538 1.00 0.00 C ATOM 339 CG2 VAL A 27 4.986 -4.776 4.222 1.00 0.00 C ATOM 0 H VAL A 27 2.982 -5.885 3.066 1.00 0.00 H new ATOM 0 HA VAL A 27 4.459 -3.957 1.675 1.00 0.00 H new ATOM 0 HB VAL A 27 5.453 -6.516 3.044 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.553 -5.221 3.329 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.164 -5.416 1.603 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.846 -3.866 2.417 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.669 -5.053 5.025 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.985 -3.692 4.104 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.980 -5.116 4.468 1.00 0.00 H new ATOM 349 N LEU A 28 5.529 -4.901 -0.384 1.00 0.00 N ATOM 350 CA LEU A 28 6.004 -5.485 -1.668 1.00 0.00 C ATOM 351 C LEU A 28 7.524 -5.667 -1.564 1.00 0.00 C ATOM 352 O LEU A 28 8.051 -6.747 -1.746 1.00 0.00 O ATOM 353 CB LEU A 28 5.695 -4.493 -2.821 1.00 0.00 C ATOM 354 CG LEU A 28 5.492 -5.229 -4.172 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.464 -6.364 -4.351 1.00 0.00 C ATOM 356 CD2 LEU A 28 4.075 -5.735 -4.256 1.00 0.00 C ATOM 0 H LEU A 28 5.691 -3.901 -0.265 1.00 0.00 H new ATOM 0 HA LEU A 28 5.511 -6.437 -1.864 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.799 -3.922 -2.579 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.513 -3.778 -2.915 1.00 0.00 H new ATOM 0 HG LEU A 28 5.681 -4.518 -4.976 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.284 -6.849 -5.310 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.483 -5.978 -4.325 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.330 -7.088 -3.547 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.929 -6.253 -5.204 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.885 -6.424 -3.433 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.384 -4.894 -4.191 1.00 0.00 H new ATOM 368 N ASN A 29 8.178 -4.578 -1.264 1.00 0.00 N ATOM 369 CA ASN A 29 9.661 -4.583 -1.124 1.00 0.00 C ATOM 370 C ASN A 29 10.038 -3.413 -0.165 1.00 0.00 C ATOM 371 O ASN A 29 9.169 -2.648 0.204 1.00 0.00 O ATOM 372 CB ASN A 29 10.259 -4.403 -2.527 1.00 0.00 C ATOM 373 CG ASN A 29 9.540 -3.264 -3.247 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.707 -2.106 -2.923 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.732 -3.550 -4.232 1.00 0.00 N ATOM 0 H ASN A 29 7.739 -3.671 -1.108 1.00 0.00 H new ATOM 0 HA ASN A 29 10.049 -5.512 -0.706 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.325 -4.186 -2.454 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.160 -5.327 -3.097 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.245 -2.802 -4.725 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.588 -4.521 -4.508 1.00 0.00 H new ATOM 382 N PRO A 30 11.306 -3.274 0.238 1.00 0.00 N ATOM 383 CA PRO A 30 11.668 -2.205 1.178 1.00 0.00 C ATOM 384 C PRO A 30 11.508 -0.808 0.553 1.00 0.00 C ATOM 385 O PRO A 30 12.155 0.134 0.965 1.00 0.00 O ATOM 386 CB PRO A 30 13.141 -2.482 1.539 1.00 0.00 C ATOM 387 CG PRO A 30 13.523 -3.837 0.869 1.00 0.00 C ATOM 388 CD PRO A 30 12.441 -4.125 -0.176 1.00 0.00 C ATOM 0 HA PRO A 30 11.017 -2.205 2.052 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.784 -1.679 1.180 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.270 -2.535 2.620 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.506 -3.776 0.403 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.570 -4.636 1.609 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.781 -3.875 -1.181 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.166 -5.180 -0.185 1.00 0.00 H new ATOM 396 N TYR A 31 10.651 -0.705 -0.433 1.00 0.00 N ATOM 397 CA TYR A 31 10.434 0.618 -1.079 1.00 0.00 C ATOM 398 C TYR A 31 9.004 0.751 -1.632 1.00 0.00 C ATOM 399 O TYR A 31 8.619 1.805 -2.097 1.00 0.00 O ATOM 400 CB TYR A 31 11.398 0.719 -2.245 1.00 0.00 C ATOM 401 CG TYR A 31 12.810 0.416 -1.761 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.282 -0.878 -1.750 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.633 1.432 -1.327 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.557 -1.155 -1.315 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.913 1.157 -0.891 1.00 0.00 C ATOM 406 CZ TYR A 31 15.385 -0.140 -0.881 1.00 0.00 C ATOM 407 OH TYR A 31 16.666 -0.418 -0.449 1.00 0.00 O ATOM 0 H TYR A 31 10.099 -1.474 -0.813 1.00 0.00 H new ATOM 0 HA TYR A 31 10.591 1.403 -0.339 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.112 0.018 -3.029 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.357 1.718 -2.680 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.645 -1.683 -2.086 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.274 2.451 -1.328 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.913 -2.175 -1.313 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.550 1.962 -0.555 1.00 0.00 H new ATOM 0 HH TYR A 31 17.109 0.414 -0.181 1.00 0.00 H new ATOM 417 N TYR A 32 8.246 -0.310 -1.568 1.00 0.00 N ATOM 418 CA TYR A 32 6.865 -0.249 -2.124 1.00 0.00 C ATOM 419 C TYR A 32 5.956 -1.239 -1.401 1.00 0.00 C ATOM 420 O TYR A 32 6.328 -2.369 -1.183 1.00 0.00 O ATOM 421 CB TYR A 32 6.959 -0.623 -3.616 1.00 0.00 C ATOM 422 CG TYR A 32 5.580 -0.924 -4.228 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.482 -0.120 -3.974 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.422 -2.016 -5.055 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.256 -0.415 -4.545 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.199 -2.302 -5.622 1.00 0.00 C ATOM 427 CZ TYR A 32 3.110 -1.504 -5.372 1.00 0.00 C ATOM 428 OH TYR A 32 1.887 -1.790 -5.948 1.00 0.00 O ATOM 0 H TYR A 32 8.518 -1.205 -1.161 1.00 0.00 H new ATOM 0 HA TYR A 32 6.445 0.749 -1.994 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.428 0.194 -4.165 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.603 -1.495 -3.730 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.582 0.740 -3.328 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.268 -2.655 -5.261 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.405 0.217 -4.339 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.096 -3.161 -6.268 1.00 0.00 H new ATOM 0 HH TYR A 32 2.011 -2.433 -6.677 1.00 0.00 H new ATOM 438 N SER A 33 4.802 -0.780 -1.004 1.00 0.00 N ATOM 439 CA SER A 33 3.837 -1.697 -0.333 1.00 0.00 C ATOM 440 C SER A 33 2.504 -1.600 -1.031 1.00 0.00 C ATOM 441 O SER A 33 1.830 -0.580 -0.953 1.00 0.00 O ATOM 442 CB SER A 33 3.653 -1.318 1.118 1.00 0.00 C ATOM 443 OG SER A 33 4.953 -1.428 1.679 1.00 0.00 O ATOM 0 H SER A 33 4.486 0.184 -1.114 1.00 0.00 H new ATOM 0 HA SER A 33 4.229 -2.713 -0.385 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.261 -0.306 1.218 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.948 -1.983 1.616 1.00 0.00 H new ATOM 0 HG SER A 33 4.920 -1.194 2.630 1.00 0.00 H new ATOM 449 N GLN A 34 2.141 -2.670 -1.678 1.00 0.00 N ATOM 450 CA GLN A 34 0.854 -2.668 -2.442 1.00 0.00 C ATOM 451 C GLN A 34 -0.323 -3.126 -1.586 1.00 0.00 C ATOM 452 O GLN A 34 -0.155 -3.842 -0.621 1.00 0.00 O ATOM 453 CB GLN A 34 0.991 -3.621 -3.628 1.00 0.00 C ATOM 454 CG GLN A 34 -0.169 -3.385 -4.597 1.00 0.00 C ATOM 455 CD GLN A 34 0.049 -4.217 -5.861 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.574 -5.312 -5.816 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.332 -3.735 -7.008 1.00 0.00 N ATOM 0 H GLN A 34 2.671 -3.541 -1.714 1.00 0.00 H new ATOM 0 HA GLN A 34 0.657 -1.647 -2.768 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.943 -3.457 -4.134 1.00 0.00 H new ATOM 0 HB3 GLN A 34 0.988 -4.655 -3.282 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.113 -3.660 -4.126 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.236 -2.327 -4.851 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.773 -2.817 -7.054 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.189 -4.276 -7.861 1.00 0.00 H new ATOM 466 N CYS A 35 -1.499 -2.695 -1.970 1.00 0.00 N ATOM 467 CA CYS A 35 -2.719 -3.102 -1.220 1.00 0.00 C ATOM 468 C CYS A 35 -3.416 -4.242 -1.959 1.00 0.00 C ATOM 469 O CYS A 35 -3.902 -4.050 -3.047 1.00 0.00 O ATOM 470 CB CYS A 35 -3.690 -1.918 -1.147 1.00 0.00 C ATOM 471 SG CYS A 35 -3.315 -0.584 0.013 1.00 0.00 S ATOM 0 H CYS A 35 -1.663 -2.081 -2.768 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.431 -3.421 -0.218 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.762 -1.483 -2.144 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.676 -2.310 -0.898 1.00 0.00 H new ATOM 476 N LEU A 36 -3.432 -5.412 -1.363 1.00 0.00 N ATOM 477 CA LEU A 36 -4.117 -6.569 -2.029 1.00 0.00 C ATOM 478 C LEU A 36 -4.947 -7.344 -1.004 1.00 0.00 C ATOM 479 O LEU A 36 -4.623 -7.215 0.165 1.00 0.00 O ATOM 480 CB LEU A 36 -3.075 -7.519 -2.642 1.00 0.00 C ATOM 481 CG LEU A 36 -2.183 -6.767 -3.649 1.00 0.00 C ATOM 482 CD1 LEU A 36 -1.001 -7.668 -4.012 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.976 -6.446 -4.933 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.862 -8.019 -1.448 1.00 0.00 O ATOM 0 H LEU A 36 -3.008 -5.615 -0.458 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.766 -6.181 -2.814 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.459 -7.950 -1.853 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.579 -8.347 -3.141 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.839 -5.834 -3.202 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.357 -7.153 -4.725 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.432 -7.902 -3.112 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.371 -8.591 -4.458 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.333 -5.915 -5.635 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.322 -7.374 -5.389 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.834 -5.822 -4.684 1.00 0.00 H new