USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 223 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 30:sc= 0.546 USER MOD Set 1.2: A 34 GLN :FLIP amide:sc= 0.63 F(o=0.36!,f=1.2) USER MOD Set 2.1: A 24 THR OG1 : rot -4:sc= 1.22 USER MOD Set 2.2: A 26 GLN : amide:sc= -1.95! X(o=-0.73!,f=-0.67) USER MOD Single : A 3 SER OG : rot 180:sc= 0.0532 USER MOD Single : A 4 HIS : no HD1:sc= -0.457 X(o=-0.46,f=-0.045) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.665 K(o=-0.67,f=-1.5) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.021 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.037 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -8:sc= 0.261 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 152:sc= 0.669 USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 -3.577 -8.032 -1.722 1.00 0.00 N ATOM 18 CA ALA A 2 -2.759 -7.187 -0.887 1.00 0.00 C ATOM 19 C ALA A 2 -2.973 -7.503 0.574 1.00 0.00 C ATOM 20 O ALA A 2 -4.074 -7.903 0.995 1.00 0.00 O ATOM 21 CB ALA A 2 -3.006 -5.719 -1.178 1.00 0.00 C ATOM 0 HA ALA A 2 -1.715 -7.394 -1.123 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.374 -5.109 -0.532 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.768 -5.510 -2.221 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -4.053 -5.482 -0.990 1.00 0.00 H new ATOM 27 N SER A 3 -1.947 -7.319 1.319 1.00 0.00 N ATOM 28 CA SER A 3 -1.893 -7.719 2.684 1.00 0.00 C ATOM 29 C SER A 3 -2.146 -6.562 3.655 1.00 0.00 C ATOM 30 O SER A 3 -1.899 -5.384 3.342 1.00 0.00 O ATOM 31 CB SER A 3 -0.538 -8.357 2.892 1.00 0.00 C ATOM 32 OG SER A 3 0.502 -7.497 2.341 1.00 0.00 O ATOM 0 H SER A 3 -1.092 -6.872 0.989 1.00 0.00 H new ATOM 0 HA SER A 3 -2.692 -8.428 2.900 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.362 -8.521 3.955 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.508 -9.334 2.410 1.00 0.00 H new ATOM 0 HG SER A 3 1.378 -7.913 2.480 1.00 0.00 H new ATOM 37 N HIS A 4 -2.648 -6.909 4.828 1.00 0.00 N ATOM 38 CA HIS A 4 -2.981 -5.957 5.865 1.00 0.00 C ATOM 39 C HIS A 4 -1.693 -5.384 6.439 1.00 0.00 C ATOM 40 O HIS A 4 -0.875 -6.119 6.988 1.00 0.00 O ATOM 41 CB HIS A 4 -3.812 -6.654 6.962 1.00 0.00 C ATOM 42 CG HIS A 4 -4.458 -5.726 7.953 1.00 0.00 C ATOM 43 ND1 HIS A 4 -4.714 -6.071 9.255 1.00 0.00 N ATOM 44 CD2 HIS A 4 -4.954 -4.485 7.797 1.00 0.00 C ATOM 45 CE1 HIS A 4 -5.337 -5.086 9.857 1.00 0.00 C ATOM 46 NE2 HIS A 4 -5.492 -4.107 8.990 1.00 0.00 N ATOM 0 H HIS A 4 -2.837 -7.877 5.087 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.578 -5.143 5.453 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.589 -7.250 6.485 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.166 -7.346 7.502 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.930 -3.896 6.892 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.666 -5.079 10.886 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.942 -3.212 9.181 1.00 0.00 H new ATOM 55 N TYR A 5 -1.521 -4.074 6.270 1.00 0.00 N ATOM 56 CA TYR A 5 -0.311 -3.336 6.676 1.00 0.00 C ATOM 57 C TYR A 5 0.813 -3.557 5.686 1.00 0.00 C ATOM 58 O TYR A 5 1.988 -3.312 5.965 1.00 0.00 O ATOM 59 CB TYR A 5 0.119 -3.568 8.140 1.00 0.00 C ATOM 60 CG TYR A 5 -0.750 -2.849 9.149 1.00 0.00 C ATOM 61 CD1 TYR A 5 -1.986 -3.344 9.524 1.00 0.00 C ATOM 62 CD2 TYR A 5 -0.323 -1.661 9.728 1.00 0.00 C ATOM 63 CE1 TYR A 5 -2.775 -2.671 10.437 1.00 0.00 C ATOM 64 CE2 TYR A 5 -1.104 -0.987 10.643 1.00 0.00 C ATOM 65 CZ TYR A 5 -2.328 -1.498 10.994 1.00 0.00 C ATOM 66 OH TYR A 5 -3.118 -0.828 11.899 1.00 0.00 O ATOM 0 H TYR A 5 -2.228 -3.478 5.839 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.577 -2.279 6.650 1.00 0.00 H new ATOM 0 HB2 TYR A 5 0.097 -4.637 8.351 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.151 -3.240 8.263 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.340 -4.271 9.097 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.641 -1.257 9.456 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.742 -3.067 10.712 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.755 -0.063 11.080 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.656 -0.018 12.199 1.00 0.00 H new ATOM 76 N GLY A 6 0.427 -3.984 4.515 1.00 0.00 N ATOM 77 CA GLY A 6 1.331 -4.102 3.431 1.00 0.00 C ATOM 78 C GLY A 6 0.964 -3.088 2.385 1.00 0.00 C ATOM 79 O GLY A 6 -0.174 -2.575 2.396 1.00 0.00 O ATOM 0 H GLY A 6 -0.531 -4.258 4.296 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.353 -3.940 3.772 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.290 -5.108 3.013 1.00 0.00 H new ATOM 83 N GLN A 7 1.897 -2.755 1.522 1.00 0.00 N ATOM 84 CA GLN A 7 1.643 -1.825 0.444 1.00 0.00 C ATOM 85 C GLN A 7 0.691 -2.470 -0.546 1.00 0.00 C ATOM 86 O GLN A 7 0.821 -3.655 -0.856 1.00 0.00 O ATOM 87 CB GLN A 7 2.953 -1.401 -0.226 1.00 0.00 C ATOM 88 CG GLN A 7 2.813 -0.344 -1.326 1.00 0.00 C ATOM 89 CD GLN A 7 4.165 0.075 -1.873 1.00 0.00 C ATOM 90 OE1 GLN A 7 5.094 -0.709 -1.901 1.00 0.00 O ATOM 91 NE2 GLN A 7 4.294 1.302 -2.304 1.00 0.00 N ATOM 0 H GLN A 7 2.849 -3.119 1.547 1.00 0.00 H new ATOM 0 HA GLN A 7 1.181 -0.920 0.838 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.626 -1.017 0.540 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.427 -2.285 -0.653 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.199 -0.739 -2.135 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.294 0.529 -0.929 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.499 1.941 -2.270 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.189 1.621 -2.675 1.00 0.00 H new ATOM 100 N CYS A 8 -0.274 -1.720 -0.988 1.00 0.00 N ATOM 101 CA CYS A 8 -1.305 -2.252 -1.857 1.00 0.00 C ATOM 102 C CYS A 8 -1.415 -1.524 -3.190 1.00 0.00 C ATOM 103 O CYS A 8 -1.641 -2.140 -4.208 1.00 0.00 O ATOM 104 CB CYS A 8 -2.622 -2.161 -1.129 1.00 0.00 C ATOM 105 SG CYS A 8 -2.938 -0.486 -0.469 1.00 0.00 S ATOM 0 H CYS A 8 -0.377 -0.730 -0.765 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.038 -3.282 -2.093 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.429 -2.440 -1.807 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.632 -2.879 -0.309 1.00 0.00 H new ATOM 110 N GLY A 9 -1.240 -0.223 -3.193 1.00 0.00 N ATOM 111 CA GLY A 9 -1.482 0.509 -4.414 1.00 0.00 C ATOM 112 C GLY A 9 -0.830 1.842 -4.412 1.00 0.00 C ATOM 113 O GLY A 9 -1.495 2.887 -4.504 1.00 0.00 O ATOM 0 H GLY A 9 -0.941 0.335 -2.393 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.115 -0.071 -5.261 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.556 0.633 -4.554 1.00 0.00 H new ATOM 117 N GLY A 10 0.448 1.830 -4.253 1.00 0.00 N ATOM 118 CA GLY A 10 1.189 3.042 -4.281 1.00 0.00 C ATOM 119 C GLY A 10 1.928 3.137 -5.572 1.00 0.00 C ATOM 120 O GLY A 10 2.192 2.098 -6.195 1.00 0.00 O ATOM 0 H GLY A 10 1.004 0.989 -4.101 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.519 3.894 -4.169 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.888 3.074 -3.445 1.00 0.00 H new ATOM 124 N ILE A 11 2.244 4.336 -6.002 1.00 0.00 N ATOM 125 CA ILE A 11 2.987 4.505 -7.228 1.00 0.00 C ATOM 126 C ILE A 11 4.377 3.901 -7.044 1.00 0.00 C ATOM 127 O ILE A 11 5.159 4.361 -6.223 1.00 0.00 O ATOM 128 CB ILE A 11 3.113 5.994 -7.631 1.00 0.00 C ATOM 129 CG1 ILE A 11 1.722 6.643 -7.720 1.00 0.00 C ATOM 130 CG2 ILE A 11 3.838 6.103 -8.969 1.00 0.00 C ATOM 131 CD1 ILE A 11 1.740 8.127 -8.042 1.00 0.00 C ATOM 0 H ILE A 11 2.000 5.204 -5.525 1.00 0.00 H new ATOM 0 HA ILE A 11 2.449 3.998 -8.029 1.00 0.00 H new ATOM 0 HB ILE A 11 3.689 6.522 -6.871 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.141 6.125 -8.484 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.205 6.496 -6.772 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.926 7.152 -9.251 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.833 5.667 -8.880 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.274 5.568 -9.733 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.718 8.502 -8.085 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.290 8.661 -7.267 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.225 8.284 -9.005 1.00 0.00 H new ATOM 143 N GLY A 12 4.663 2.879 -7.790 1.00 0.00 N ATOM 144 CA GLY A 12 5.919 2.192 -7.644 1.00 0.00 C ATOM 145 C GLY A 12 5.725 0.754 -7.212 1.00 0.00 C ATOM 146 O GLY A 12 6.663 -0.050 -7.248 1.00 0.00 O ATOM 0 H GLY A 12 4.047 2.498 -8.508 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.460 2.218 -8.590 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.535 2.712 -6.910 1.00 0.00 H new ATOM 150 N TYR A 13 4.517 0.423 -6.804 1.00 0.00 N ATOM 151 CA TYR A 13 4.205 -0.916 -6.355 1.00 0.00 C ATOM 152 C TYR A 13 3.649 -1.740 -7.512 1.00 0.00 C ATOM 153 O TYR A 13 2.659 -1.365 -8.144 1.00 0.00 O ATOM 154 CB TYR A 13 3.220 -0.864 -5.180 1.00 0.00 C ATOM 155 CG TYR A 13 2.862 -2.212 -4.593 1.00 0.00 C ATOM 156 CD1 TYR A 13 1.569 -2.694 -4.665 1.00 0.00 C ATOM 157 CD2 TYR A 13 3.820 -3.000 -3.969 1.00 0.00 C ATOM 158 CE1 TYR A 13 1.237 -3.920 -4.135 1.00 0.00 C ATOM 159 CE2 TYR A 13 3.496 -4.228 -3.435 1.00 0.00 C ATOM 160 CZ TYR A 13 2.201 -4.683 -3.518 1.00 0.00 C ATOM 161 OH TYR A 13 1.869 -5.921 -3.011 1.00 0.00 O ATOM 0 H TYR A 13 3.729 1.071 -6.775 1.00 0.00 H new ATOM 0 HA TYR A 13 5.117 -1.400 -6.006 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.647 -0.242 -4.393 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.305 -0.373 -5.512 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.806 -2.099 -5.145 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.837 -2.644 -3.901 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.222 -4.282 -4.203 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.254 -4.829 -2.955 1.00 0.00 H new ATOM 0 HH TYR A 13 2.662 -6.333 -2.608 1.00 0.00 H new ATOM 171 N SER A 14 4.295 -2.841 -7.790 1.00 0.00 N ATOM 172 CA SER A 14 3.927 -3.699 -8.887 1.00 0.00 C ATOM 173 C SER A 14 3.306 -5.032 -8.414 1.00 0.00 C ATOM 174 O SER A 14 3.161 -5.978 -9.192 1.00 0.00 O ATOM 175 CB SER A 14 5.175 -3.923 -9.727 1.00 0.00 C ATOM 176 OG SER A 14 6.305 -4.137 -8.881 1.00 0.00 O ATOM 0 H SER A 14 5.099 -3.172 -7.257 1.00 0.00 H new ATOM 0 HA SER A 14 3.149 -3.221 -9.482 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.033 -4.783 -10.381 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.350 -3.060 -10.369 1.00 0.00 H new ATOM 0 HG SER A 14 7.103 -4.282 -9.431 1.00 0.00 H new ATOM 182 N GLY A 15 2.910 -5.086 -7.161 1.00 0.00 N ATOM 183 CA GLY A 15 2.333 -6.301 -6.620 1.00 0.00 C ATOM 184 C GLY A 15 0.824 -6.260 -6.629 1.00 0.00 C ATOM 185 O GLY A 15 0.240 -5.373 -7.253 1.00 0.00 O ATOM 0 H GLY A 15 2.975 -4.311 -6.501 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.676 -7.156 -7.202 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.686 -6.447 -5.599 1.00 0.00 H new ATOM 189 N PRO A 16 0.173 -7.220 -5.950 1.00 0.00 N ATOM 190 CA PRO A 16 -1.296 -7.281 -5.812 1.00 0.00 C ATOM 191 C PRO A 16 -1.894 -5.975 -5.265 1.00 0.00 C ATOM 192 O PRO A 16 -1.583 -5.561 -4.148 1.00 0.00 O ATOM 193 CB PRO A 16 -1.495 -8.419 -4.790 1.00 0.00 C ATOM 194 CG PRO A 16 -0.147 -8.608 -4.178 1.00 0.00 C ATOM 195 CD PRO A 16 0.806 -8.360 -5.276 1.00 0.00 C ATOM 0 HA PRO A 16 -1.790 -7.440 -6.771 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.239 -8.153 -4.039 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.843 -9.331 -5.274 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.013 -7.915 -3.352 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -0.033 -9.615 -3.776 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.804 -8.119 -4.909 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.909 -9.222 -5.935 1.00 0.00 H new ATOM 203 N THR A 17 -2.720 -5.342 -6.065 1.00 0.00 N ATOM 204 CA THR A 17 -3.362 -4.093 -5.717 1.00 0.00 C ATOM 205 C THR A 17 -4.709 -4.324 -5.020 1.00 0.00 C ATOM 206 O THR A 17 -5.188 -3.481 -4.240 1.00 0.00 O ATOM 207 CB THR A 17 -3.570 -3.259 -6.995 1.00 0.00 C ATOM 208 OG1 THR A 17 -4.162 -4.097 -8.016 1.00 0.00 O ATOM 209 CG2 THR A 17 -2.246 -2.703 -7.505 1.00 0.00 C ATOM 0 H THR A 17 -2.970 -5.685 -6.992 1.00 0.00 H new ATOM 0 HA THR A 17 -2.717 -3.558 -5.020 1.00 0.00 H new ATOM 0 HB THR A 17 -4.229 -2.422 -6.762 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.299 -3.572 -8.832 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.421 -2.118 -8.408 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.800 -2.066 -6.741 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.569 -3.526 -7.731 1.00 0.00 H new ATOM 217 N VAL A 18 -5.314 -5.467 -5.303 1.00 0.00 N ATOM 218 CA VAL A 18 -6.591 -5.831 -4.724 1.00 0.00 C ATOM 219 C VAL A 18 -6.356 -6.431 -3.350 1.00 0.00 C ATOM 220 O VAL A 18 -5.671 -7.429 -3.233 1.00 0.00 O ATOM 221 CB VAL A 18 -7.337 -6.867 -5.607 1.00 0.00 C ATOM 222 CG1 VAL A 18 -8.701 -7.208 -5.023 1.00 0.00 C ATOM 223 CG2 VAL A 18 -7.480 -6.362 -7.035 1.00 0.00 C ATOM 0 H VAL A 18 -4.931 -6.166 -5.940 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.206 -4.934 -4.654 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.739 -7.778 -5.623 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.199 -7.936 -5.663 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.575 -7.629 -4.025 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.307 -6.304 -4.961 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -8.006 -7.106 -7.633 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.045 -5.430 -7.036 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.492 -6.188 -7.460 1.00 0.00 H new ATOM 233 N CYS A 19 -6.891 -5.815 -2.333 1.00 0.00 N ATOM 234 CA CYS A 19 -6.730 -6.267 -0.963 1.00 0.00 C ATOM 235 C CYS A 19 -7.507 -7.530 -0.643 1.00 0.00 C ATOM 236 O CYS A 19 -8.327 -8.010 -1.442 1.00 0.00 O ATOM 237 CB CYS A 19 -7.118 -5.176 0.014 1.00 0.00 C ATOM 238 SG CYS A 19 -5.930 -3.830 0.158 1.00 0.00 S ATOM 0 H CYS A 19 -7.460 -4.973 -2.424 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.672 -6.506 -0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.079 -4.762 -0.289 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.260 -5.623 0.998 1.00 0.00 H new ATOM 243 N ALA A 20 -7.228 -8.063 0.525 1.00 0.00 N ATOM 244 CA ALA A 20 -7.878 -9.235 1.032 1.00 0.00 C ATOM 245 C ALA A 20 -9.242 -8.852 1.627 1.00 0.00 C ATOM 246 O ALA A 20 -9.534 -7.654 1.803 1.00 0.00 O ATOM 247 CB ALA A 20 -6.982 -9.890 2.078 1.00 0.00 C ATOM 0 H ALA A 20 -6.526 -7.680 1.158 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.050 -9.949 0.227 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.471 -10.783 2.468 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.032 -10.167 1.621 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.802 -9.189 2.893 1.00 0.00 H new ATOM 253 N SER A 21 -10.053 -9.839 1.937 1.00 0.00 N ATOM 254 CA SER A 21 -11.380 -9.615 2.474 1.00 0.00 C ATOM 255 C SER A 21 -11.306 -8.953 3.850 1.00 0.00 C ATOM 256 O SER A 21 -10.791 -9.538 4.803 1.00 0.00 O ATOM 257 CB SER A 21 -12.107 -10.952 2.584 1.00 0.00 C ATOM 258 OG SER A 21 -12.078 -11.643 1.338 1.00 0.00 O ATOM 0 H SER A 21 -9.811 -10.824 1.824 1.00 0.00 H new ATOM 0 HA SER A 21 -11.923 -8.949 1.804 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.640 -11.564 3.356 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.140 -10.786 2.890 1.00 0.00 H new ATOM 0 HG SER A 21 -12.547 -12.499 1.427 1.00 0.00 H new ATOM 264 N GLY A 22 -11.786 -7.741 3.939 1.00 0.00 N ATOM 265 CA GLY A 22 -11.797 -7.044 5.196 1.00 0.00 C ATOM 266 C GLY A 22 -10.711 -6.010 5.283 1.00 0.00 C ATOM 267 O GLY A 22 -10.503 -5.407 6.334 1.00 0.00 O ATOM 0 H GLY A 22 -12.175 -7.216 3.155 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.765 -6.563 5.334 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.679 -7.761 6.008 1.00 0.00 H new ATOM 271 N THR A 23 -10.014 -5.803 4.201 1.00 0.00 N ATOM 272 CA THR A 23 -8.961 -4.824 4.164 1.00 0.00 C ATOM 273 C THR A 23 -9.164 -3.894 2.975 1.00 0.00 C ATOM 274 O THR A 23 -9.710 -4.316 1.944 1.00 0.00 O ATOM 275 CB THR A 23 -7.555 -5.489 4.130 1.00 0.00 C ATOM 276 OG1 THR A 23 -7.481 -6.484 3.096 1.00 0.00 O ATOM 277 CG2 THR A 23 -7.215 -6.131 5.464 1.00 0.00 C ATOM 0 H THR A 23 -10.157 -6.304 3.324 1.00 0.00 H new ATOM 0 HA THR A 23 -9.006 -4.237 5.081 1.00 0.00 H new ATOM 0 HB THR A 23 -6.833 -4.699 3.923 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.372 -6.623 2.712 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.226 -6.587 5.407 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.220 -5.371 6.245 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.955 -6.897 5.698 1.00 0.00 H new ATOM 285 N THR A 24 -8.780 -2.649 3.120 1.00 0.00 N ATOM 286 CA THR A 24 -8.941 -1.676 2.072 1.00 0.00 C ATOM 287 C THR A 24 -7.640 -0.945 1.813 1.00 0.00 C ATOM 288 O THR A 24 -6.923 -0.589 2.746 1.00 0.00 O ATOM 289 CB THR A 24 -10.076 -0.671 2.395 1.00 0.00 C ATOM 290 OG1 THR A 24 -9.944 -0.155 3.744 1.00 0.00 O ATOM 291 CG2 THR A 24 -11.440 -1.322 2.230 1.00 0.00 C ATOM 0 H THR A 24 -8.347 -2.284 3.968 1.00 0.00 H new ATOM 0 HA THR A 24 -9.223 -2.214 1.167 1.00 0.00 H new ATOM 0 HB THR A 24 -9.991 0.157 1.691 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.202 -0.607 4.196 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.220 -0.597 2.462 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.558 -1.665 1.202 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.522 -2.172 2.907 1.00 0.00 H new ATOM 299 N CYS A 25 -7.331 -0.742 0.571 1.00 0.00 N ATOM 300 CA CYS A 25 -6.113 -0.100 0.187 1.00 0.00 C ATOM 301 C CYS A 25 -6.220 1.382 0.433 1.00 0.00 C ATOM 302 O CYS A 25 -6.943 2.094 -0.277 1.00 0.00 O ATOM 303 CB CYS A 25 -5.812 -0.361 -1.273 1.00 0.00 C ATOM 304 SG CYS A 25 -4.218 0.324 -1.805 1.00 0.00 S ATOM 0 H CYS A 25 -7.922 -1.020 -0.212 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.299 -0.507 0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.817 -1.436 -1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.607 0.067 -1.884 1.00 0.00 H new ATOM 309 N GLN A 26 -5.535 1.849 1.435 1.00 0.00 N ATOM 310 CA GLN A 26 -5.607 3.211 1.801 1.00 0.00 C ATOM 311 C GLN A 26 -4.336 3.940 1.425 1.00 0.00 C ATOM 312 O GLN A 26 -3.223 3.519 1.773 1.00 0.00 O ATOM 313 CB GLN A 26 -5.919 3.334 3.283 1.00 0.00 C ATOM 314 CG GLN A 26 -7.260 2.718 3.648 1.00 0.00 C ATOM 315 CD GLN A 26 -7.596 2.801 5.115 1.00 0.00 C ATOM 316 OE1 GLN A 26 -7.201 3.735 5.825 1.00 0.00 O ATOM 317 NE2 GLN A 26 -8.314 1.823 5.594 1.00 0.00 N ATOM 0 H GLN A 26 -4.913 1.286 2.015 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.418 3.686 1.248 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.131 2.848 3.859 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.917 4.387 3.565 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.044 3.216 3.078 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.262 1.671 3.344 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.623 1.069 4.980 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.567 1.812 6.582 1.00 0.00 H new ATOM 326 N VAL A 27 -4.503 5.000 0.696 1.00 0.00 N ATOM 327 CA VAL A 27 -3.412 5.816 0.242 1.00 0.00 C ATOM 328 C VAL A 27 -2.937 6.690 1.393 1.00 0.00 C ATOM 329 O VAL A 27 -3.664 7.575 1.861 1.00 0.00 O ATOM 330 CB VAL A 27 -3.847 6.700 -0.967 1.00 0.00 C ATOM 331 CG1 VAL A 27 -2.715 7.594 -1.443 1.00 0.00 C ATOM 332 CG2 VAL A 27 -4.343 5.827 -2.113 1.00 0.00 C ATOM 0 H VAL A 27 -5.419 5.331 0.392 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.597 5.173 -0.092 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.661 7.342 -0.629 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.056 8.195 -2.286 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.405 8.251 -0.631 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.871 6.978 -1.754 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.643 6.459 -2.949 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.544 5.158 -2.433 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -5.197 5.239 -1.779 1.00 0.00 H new ATOM 342 N LEU A 28 -1.759 6.407 1.885 1.00 0.00 N ATOM 343 CA LEU A 28 -1.206 7.179 2.974 1.00 0.00 C ATOM 344 C LEU A 28 -0.438 8.326 2.367 1.00 0.00 C ATOM 345 O LEU A 28 -0.620 9.499 2.719 1.00 0.00 O ATOM 346 CB LEU A 28 -0.250 6.323 3.832 1.00 0.00 C ATOM 347 CG LEU A 28 -0.781 4.980 4.358 1.00 0.00 C ATOM 348 CD1 LEU A 28 0.231 4.337 5.280 1.00 0.00 C ATOM 349 CD2 LEU A 28 -2.097 5.141 5.076 1.00 0.00 C ATOM 0 H LEU A 28 -1.163 5.650 1.552 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.009 7.532 3.621 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.644 6.123 3.242 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.060 6.921 4.689 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.946 4.335 3.495 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.160 3.387 5.644 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.159 4.163 4.736 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.424 4.997 6.125 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.438 4.169 5.432 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.969 5.814 5.924 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.836 5.557 4.392 1.00 0.00 H new ATOM 361 N ASN A 29 0.375 7.973 1.417 1.00 0.00 N ATOM 362 CA ASN A 29 1.215 8.876 0.687 1.00 0.00 C ATOM 363 C ASN A 29 1.018 8.505 -0.783 1.00 0.00 C ATOM 364 O ASN A 29 0.435 7.463 -1.044 1.00 0.00 O ATOM 365 CB ASN A 29 2.689 8.671 1.101 1.00 0.00 C ATOM 366 CG ASN A 29 2.978 8.919 2.573 1.00 0.00 C ATOM 367 OD1 ASN A 29 2.326 9.724 3.232 1.00 0.00 O ATOM 368 ND2 ASN A 29 3.970 8.252 3.100 1.00 0.00 N ATOM 0 H ASN A 29 0.476 7.004 1.116 1.00 0.00 H new ATOM 0 HA ASN A 29 0.967 9.920 0.878 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.982 7.651 0.854 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.315 9.335 0.505 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.217 8.395 4.079 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.497 7.588 2.532 1.00 0.00 H new ATOM 375 N PRO A 30 1.479 9.303 -1.769 1.00 0.00 N ATOM 376 CA PRO A 30 1.235 8.977 -3.176 1.00 0.00 C ATOM 377 C PRO A 30 1.895 7.661 -3.612 1.00 0.00 C ATOM 378 O PRO A 30 1.294 6.844 -4.348 1.00 0.00 O ATOM 379 CB PRO A 30 1.817 10.140 -3.969 1.00 0.00 C ATOM 380 CG PRO A 30 2.374 11.122 -2.984 1.00 0.00 C ATOM 381 CD PRO A 30 2.238 10.553 -1.599 1.00 0.00 C ATOM 0 HA PRO A 30 0.168 8.836 -3.346 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.597 9.791 -4.645 1.00 0.00 H new ATOM 0 HB3 PRO A 30 1.048 10.608 -4.584 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.421 11.326 -3.206 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.842 12.071 -3.056 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.215 10.363 -1.153 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.715 11.245 -0.939 1.00 0.00 H new ATOM 389 N TYR A 31 3.106 7.430 -3.160 1.00 0.00 N ATOM 390 CA TYR A 31 3.806 6.245 -3.563 1.00 0.00 C ATOM 391 C TYR A 31 3.601 5.146 -2.529 1.00 0.00 C ATOM 392 O TYR A 31 3.653 3.964 -2.855 1.00 0.00 O ATOM 393 CB TYR A 31 5.317 6.535 -3.745 1.00 0.00 C ATOM 394 CG TYR A 31 5.642 7.658 -4.729 1.00 0.00 C ATOM 395 CD1 TYR A 31 6.158 7.380 -5.983 1.00 0.00 C ATOM 396 CD2 TYR A 31 5.426 8.994 -4.398 1.00 0.00 C ATOM 397 CE1 TYR A 31 6.451 8.392 -6.877 1.00 0.00 C ATOM 398 CE2 TYR A 31 5.714 10.006 -5.285 1.00 0.00 C ATOM 399 CZ TYR A 31 6.228 9.702 -6.520 1.00 0.00 C ATOM 400 OH TYR A 31 6.507 10.715 -7.409 1.00 0.00 O ATOM 0 H TYR A 31 3.616 8.041 -2.522 1.00 0.00 H new ATOM 0 HA TYR A 31 3.405 5.913 -4.521 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.743 6.788 -2.774 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.809 5.623 -4.082 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.335 6.353 -6.268 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.025 9.240 -3.426 1.00 0.00 H new ATOM 0 HE1 TYR A 31 6.853 8.156 -7.851 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.536 11.035 -5.010 1.00 0.00 H new ATOM 0 HH TYR A 31 6.291 11.579 -6.999 1.00 0.00 H new ATOM 410 N TYR A 32 3.343 5.516 -1.294 1.00 0.00 N ATOM 411 CA TYR A 32 3.071 4.519 -0.290 1.00 0.00 C ATOM 412 C TYR A 32 1.579 4.445 0.056 1.00 0.00 C ATOM 413 O TYR A 32 1.026 5.352 0.683 1.00 0.00 O ATOM 414 CB TYR A 32 3.922 4.746 0.962 1.00 0.00 C ATOM 415 CG TYR A 32 3.878 3.588 1.937 1.00 0.00 C ATOM 416 CD1 TYR A 32 4.607 2.436 1.687 1.00 0.00 C ATOM 417 CD2 TYR A 32 3.121 3.648 3.099 1.00 0.00 C ATOM 418 CE1 TYR A 32 4.586 1.376 2.562 1.00 0.00 C ATOM 419 CE2 TYR A 32 3.090 2.586 3.986 1.00 0.00 C ATOM 420 CZ TYR A 32 3.827 1.448 3.708 1.00 0.00 C ATOM 421 OH TYR A 32 3.835 0.381 4.594 1.00 0.00 O ATOM 0 H TYR A 32 3.316 6.482 -0.967 1.00 0.00 H new ATOM 0 HA TYR A 32 3.349 3.554 -0.713 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.956 4.921 0.663 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.579 5.649 1.466 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.202 2.370 0.788 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.547 4.537 3.314 1.00 0.00 H new ATOM 0 HE1 TYR A 32 5.164 0.488 2.351 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.496 2.645 4.886 1.00 0.00 H new ATOM 0 HH TYR A 32 4.701 -0.075 4.549 1.00 0.00 H new ATOM 431 N SER A 33 0.969 3.349 -0.273 1.00 0.00 N ATOM 432 CA SER A 33 -0.411 3.107 0.062 1.00 0.00 C ATOM 433 C SER A 33 -0.446 1.785 0.764 1.00 0.00 C ATOM 434 O SER A 33 0.168 0.825 0.284 1.00 0.00 O ATOM 435 CB SER A 33 -1.270 3.061 -1.196 1.00 0.00 C ATOM 436 OG SER A 33 -1.069 4.216 -1.989 1.00 0.00 O ATOM 0 H SER A 33 1.413 2.587 -0.786 1.00 0.00 H new ATOM 0 HA SER A 33 -0.807 3.903 0.692 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.026 2.171 -1.775 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.322 2.983 -0.920 1.00 0.00 H new ATOM 0 HG SER A 33 -1.233 3.999 -2.931 1.00 0.00 H new ATOM 442 N GLN A 34 -1.140 1.709 1.853 1.00 0.00 N ATOM 443 CA GLN A 34 -1.103 0.540 2.679 1.00 0.00 C ATOM 444 C GLN A 34 -2.503 0.000 2.879 1.00 0.00 C ATOM 445 O GLN A 34 -3.459 0.766 2.974 1.00 0.00 O ATOM 446 CB GLN A 34 -0.456 0.901 4.003 1.00 0.00 C ATOM 447 CG GLN A 34 -0.215 -0.263 4.918 1.00 0.00 C ATOM 448 CD GLN A 34 0.506 0.150 6.164 1.00 0.00 C ATOM 449 OE1 GLN A 34 -0.230 0.495 7.169 1.00 0.00 O flip ATOM 450 NE2 GLN A 34 1.722 0.153 6.208 1.00 0.00 N flip ATOM 0 H GLN A 34 -1.748 2.452 2.197 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.515 -0.242 2.199 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.496 1.394 3.805 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.089 1.625 4.516 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.168 -0.720 5.184 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.367 -1.022 4.395 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.263 -0.127 5.390 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.201 0.436 7.063 1.00 0.00 H new ATOM 459 N CYS A 35 -2.632 -1.294 2.913 1.00 0.00 N ATOM 460 CA CYS A 35 -3.924 -1.887 3.052 1.00 0.00 C ATOM 461 C CYS A 35 -4.310 -1.993 4.510 1.00 0.00 C ATOM 462 O CYS A 35 -3.605 -2.617 5.320 1.00 0.00 O ATOM 463 CB CYS A 35 -3.986 -3.240 2.390 1.00 0.00 C ATOM 464 SG CYS A 35 -5.660 -3.815 2.160 1.00 0.00 S ATOM 0 H CYS A 35 -1.858 -1.955 2.846 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.640 -1.237 2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.487 -3.190 1.422 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.438 -3.962 2.995 1.00 0.00 H new ATOM 469 N LEU A 36 -5.402 -1.388 4.832 1.00 0.00 N ATOM 470 CA LEU A 36 -5.927 -1.336 6.149 1.00 0.00 C ATOM 471 C LEU A 36 -7.359 -1.805 6.099 1.00 0.00 C ATOM 472 O LEU A 36 -8.178 -1.172 5.413 1.00 0.00 O ATOM 473 CB LEU A 36 -5.817 0.084 6.702 1.00 0.00 C ATOM 474 CG LEU A 36 -4.389 0.622 6.860 1.00 0.00 C ATOM 475 CD1 LEU A 36 -4.401 2.082 7.246 1.00 0.00 C ATOM 476 CD2 LEU A 36 -3.651 -0.181 7.909 1.00 0.00 C ATOM 477 OXT LEU A 36 -7.673 -2.827 6.704 1.00 0.00 O ATOM 0 H LEU A 36 -5.978 -0.894 4.151 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.361 -1.985 6.817 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.369 0.755 6.044 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.308 0.116 7.674 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.878 0.525 5.902 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.377 2.439 7.352 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.908 2.659 6.472 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.927 2.204 8.193 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.638 0.206 8.017 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.173 -0.101 8.862 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.610 -1.227 7.604 1.00 0.00 H new