USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=11 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 4 HIS : no HE2:sc= -5.32 K(o=-5.3,f=-6.2!) USER MOD Set 1.2: A 5 TYR OH : rot 180:sc=-0.00642 USER MOD Set 2.1: A 2 GLN : amide:sc= -2.24 K(o=-2.2,f=-0.78) USER MOD Set 2.2: A 13 TYR OH : rot -159:sc= 0.0716 USER MOD Single : A 7 GLN : amide:sc= -2.09! K(o=-2.1!,f=-1.3) USER MOD Single : A 14 SER OG : rot 180:sc= 0 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 -73:sc= -0.315 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.931 X(o=-0.93,f=-0.76) USER MOD Single : A 29 ASN : amide:sc= -0.882 X(o=-0.88,f=-1) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 165:sc= 0 USER MOD Single : A 33 SER OG : rot 89:sc= -0.361 USER MOD Single : A 34 GLN : amide:sc= -0.181 K(o=-0.18,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 15 N GLN A 2 -6.877 4.377 -1.325 1.00 0.00 N ATOM 16 CA GLN A 2 -6.497 4.225 -2.722 1.00 0.00 C ATOM 17 C GLN A 2 -7.225 3.057 -3.379 1.00 0.00 C ATOM 18 O GLN A 2 -8.448 3.022 -3.440 1.00 0.00 O ATOM 19 CB GLN A 2 -4.962 4.029 -2.829 1.00 0.00 C ATOM 20 CG GLN A 2 -4.428 2.865 -1.949 1.00 0.00 C ATOM 21 CD GLN A 2 -3.572 3.285 -0.768 1.00 0.00 C ATOM 22 OE1 GLN A 2 -2.772 2.463 -0.335 1.00 0.00 O ATOM 23 NE2 GLN A 2 -3.770 4.504 -0.264 1.00 0.00 N ATOM 0 HA GLN A 2 -6.786 5.133 -3.252 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.699 3.839 -3.869 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.464 4.954 -2.538 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.278 2.294 -1.576 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.845 2.193 -2.579 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.458 5.126 -0.688 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.233 4.815 0.546 1.00 0.00 H new ATOM 32 N SER A 3 -6.465 2.054 -3.849 1.00 0.00 N ATOM 33 CA SER A 3 -6.901 0.887 -4.584 1.00 0.00 C ATOM 34 C SER A 3 -6.371 -0.380 -3.943 1.00 0.00 C ATOM 35 O SER A 3 -5.663 -0.355 -2.941 1.00 0.00 O ATOM 36 CB SER A 3 -6.401 0.907 -6.046 1.00 0.00 C ATOM 0 H SER A 3 -5.455 2.052 -3.706 1.00 0.00 H new ATOM 0 HA SER A 3 -7.991 0.905 -4.567 1.00 0.00 H new ATOM 41 N HIS A 4 -6.700 -1.535 -4.549 1.00 0.00 N ATOM 42 CA HIS A 4 -6.167 -2.832 -4.180 1.00 0.00 C ATOM 43 C HIS A 4 -4.842 -3.007 -4.890 1.00 0.00 C ATOM 44 O HIS A 4 -4.726 -2.610 -6.045 1.00 0.00 O ATOM 45 CB HIS A 4 -7.124 -3.949 -4.672 1.00 0.00 C ATOM 46 CG HIS A 4 -6.775 -5.341 -4.227 1.00 0.00 C ATOM 47 ND1 HIS A 4 -7.536 -6.429 -4.567 1.00 0.00 N ATOM 48 CD2 HIS A 4 -5.845 -5.774 -3.349 1.00 0.00 C ATOM 49 CE1 HIS A 4 -7.088 -7.487 -3.906 1.00 0.00 C ATOM 50 NE2 HIS A 4 -6.075 -7.108 -3.162 1.00 0.00 N ATOM 0 H HIS A 4 -7.360 -1.579 -5.325 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.054 -2.893 -3.098 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.132 -3.718 -4.327 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.147 -3.930 -5.762 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -8.319 -6.425 -5.221 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.070 -5.182 -2.885 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.488 -8.488 -3.969 1.00 0.00 H new ATOM 59 N TYR A 5 -3.812 -3.541 -4.205 1.00 0.00 N ATOM 60 CA TYR A 5 -2.471 -3.749 -4.738 1.00 0.00 C ATOM 61 C TYR A 5 -1.736 -2.436 -4.894 1.00 0.00 C ATOM 62 O TYR A 5 -0.676 -2.360 -5.501 1.00 0.00 O ATOM 63 CB TYR A 5 -2.399 -4.638 -6.004 1.00 0.00 C ATOM 64 CG TYR A 5 -3.121 -5.941 -5.777 1.00 0.00 C ATOM 65 CD1 TYR A 5 -2.600 -6.928 -4.919 1.00 0.00 C ATOM 66 CD2 TYR A 5 -4.321 -6.201 -6.457 1.00 0.00 C ATOM 67 CE1 TYR A 5 -3.268 -8.150 -4.745 1.00 0.00 C ATOM 68 CE2 TYR A 5 -4.984 -7.424 -6.292 1.00 0.00 C ATOM 69 CZ TYR A 5 -4.462 -8.393 -5.431 1.00 0.00 C ATOM 70 OH TYR A 5 -5.206 -9.562 -5.177 1.00 0.00 O ATOM 0 H TYR A 5 -3.904 -3.846 -3.236 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.947 -4.340 -3.987 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.842 -4.113 -6.850 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.357 -4.833 -6.260 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.677 -6.743 -4.389 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.737 -5.451 -7.114 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.861 -8.900 -4.083 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.900 -7.618 -6.831 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.008 -9.569 -5.741 1.00 0.00 H new ATOM 80 N GLY A 6 -2.293 -1.360 -4.294 1.00 0.00 N ATOM 81 CA GLY A 6 -1.669 -0.052 -4.225 1.00 0.00 C ATOM 82 C GLY A 6 -0.527 -0.055 -3.270 1.00 0.00 C ATOM 83 O GLY A 6 -0.196 -1.072 -2.674 1.00 0.00 O ATOM 0 H GLY A 6 -3.206 -1.394 -3.841 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.319 0.240 -5.215 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.405 0.690 -3.915 1.00 0.00 H new ATOM 87 N GLN A 7 0.104 1.097 -3.078 1.00 0.00 N ATOM 88 CA GLN A 7 1.199 1.224 -2.155 1.00 0.00 C ATOM 89 C GLN A 7 0.698 1.818 -0.865 1.00 0.00 C ATOM 90 O GLN A 7 -0.195 2.644 -0.906 1.00 0.00 O ATOM 91 CB GLN A 7 2.230 2.169 -2.775 1.00 0.00 C ATOM 92 CG GLN A 7 3.500 2.327 -1.923 1.00 0.00 C ATOM 93 CD GLN A 7 4.551 3.034 -2.758 1.00 0.00 C ATOM 94 OE1 GLN A 7 4.274 3.612 -3.802 1.00 0.00 O ATOM 95 NE2 GLN A 7 5.820 2.956 -2.313 1.00 0.00 N ATOM 0 H GLN A 7 -0.137 1.962 -3.562 1.00 0.00 H new ATOM 0 HA GLN A 7 1.643 0.249 -1.954 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.507 1.797 -3.761 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.774 3.148 -2.920 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.283 2.900 -1.021 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.864 1.352 -1.601 1.00 0.00 H new ATOM 0 HE21 GLN A 7 6.025 2.469 -1.441 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.575 3.384 -2.848 1.00 0.00 H new ATOM 104 N CYS A 8 1.242 1.428 0.298 1.00 0.00 N ATOM 105 CA CYS A 8 0.848 2.033 1.568 1.00 0.00 C ATOM 106 C CYS A 8 2.021 2.377 2.460 1.00 0.00 C ATOM 107 O CYS A 8 1.876 3.028 3.487 1.00 0.00 O ATOM 108 CB CYS A 8 -0.061 1.073 2.357 1.00 0.00 C ATOM 109 SG CYS A 8 0.670 -0.597 2.516 1.00 0.00 S ATOM 0 H CYS A 8 1.952 0.700 0.380 1.00 0.00 H new ATOM 0 HA CYS A 8 0.331 2.955 1.303 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.245 1.483 3.350 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.028 0.999 1.859 1.00 0.00 H new ATOM 114 N GLY A 9 3.239 1.946 2.097 1.00 0.00 N ATOM 115 CA GLY A 9 4.378 2.131 2.985 1.00 0.00 C ATOM 116 C GLY A 9 5.665 1.973 2.255 1.00 0.00 C ATOM 117 O GLY A 9 6.408 1.025 2.448 1.00 0.00 O ATOM 0 H GLY A 9 3.450 1.479 1.215 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.333 3.122 3.436 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.328 1.408 3.799 1.00 0.00 H new ATOM 121 N GLY A 10 5.994 2.901 1.360 1.00 0.00 N ATOM 122 CA GLY A 10 7.312 2.889 0.754 1.00 0.00 C ATOM 123 C GLY A 10 7.811 4.277 0.741 1.00 0.00 C ATOM 124 O GLY A 10 7.132 5.204 1.160 1.00 0.00 O ATOM 0 H GLY A 10 5.379 3.652 1.047 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.987 2.245 1.318 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.264 2.490 -0.259 1.00 0.00 H new ATOM 128 N ILE A 11 9.019 4.456 0.211 1.00 0.00 N ATOM 129 CA ILE A 11 9.703 5.738 0.204 1.00 0.00 C ATOM 130 C ILE A 11 9.187 6.620 -0.920 1.00 0.00 C ATOM 131 O ILE A 11 9.382 7.829 -0.960 1.00 0.00 O ATOM 132 CB ILE A 11 11.213 5.506 0.088 1.00 0.00 C ATOM 133 CG1 ILE A 11 11.811 5.554 -1.353 1.00 0.00 C ATOM 134 CG2 ILE A 11 11.570 4.188 0.816 1.00 0.00 C ATOM 135 CD1 ILE A 11 11.208 4.598 -2.403 1.00 0.00 C ATOM 0 H ILE A 11 9.552 3.705 -0.229 1.00 0.00 H new ATOM 0 HA ILE A 11 9.501 6.260 1.139 1.00 0.00 H new ATOM 0 HB ILE A 11 11.688 6.361 0.569 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.709 6.573 -1.727 1.00 0.00 H new ATOM 0 HG13 ILE A 11 12.879 5.346 -1.282 1.00 0.00 H new ATOM 0 HG21 ILE A 11 12.643 4.010 0.741 1.00 0.00 H new ATOM 0 HG22 ILE A 11 11.287 4.264 1.866 1.00 0.00 H new ATOM 0 HG23 ILE A 11 11.032 3.360 0.354 1.00 0.00 H new ATOM 0 HD11 ILE A 11 11.717 4.738 -3.357 1.00 0.00 H new ATOM 0 HD12 ILE A 11 11.334 3.567 -2.072 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.146 4.813 -2.523 1.00 0.00 H new ATOM 147 N GLY A 12 8.490 5.983 -1.876 1.00 0.00 N ATOM 148 CA GLY A 12 7.998 6.564 -3.112 1.00 0.00 C ATOM 149 C GLY A 12 6.524 6.622 -3.044 1.00 0.00 C ATOM 150 O GLY A 12 5.835 6.188 -3.956 1.00 0.00 O ATOM 0 H GLY A 12 8.248 4.996 -1.791 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.411 7.563 -3.253 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.315 5.965 -3.966 1.00 0.00 H new ATOM 154 N TYR A 13 6.010 7.106 -1.910 1.00 0.00 N ATOM 155 CA TYR A 13 4.612 7.052 -1.622 1.00 0.00 C ATOM 156 C TYR A 13 4.152 8.368 -1.023 1.00 0.00 C ATOM 157 O TYR A 13 4.737 8.873 -0.070 1.00 0.00 O ATOM 158 CB TYR A 13 4.368 5.892 -0.623 1.00 0.00 C ATOM 159 CG TYR A 13 2.914 5.656 -0.490 1.00 0.00 C ATOM 160 CD1 TYR A 13 2.139 5.547 -1.659 1.00 0.00 C ATOM 161 CD2 TYR A 13 2.299 5.587 0.770 1.00 0.00 C ATOM 162 CE1 TYR A 13 0.761 5.457 -1.573 1.00 0.00 C ATOM 163 CE2 TYR A 13 0.912 5.468 0.856 1.00 0.00 C ATOM 164 CZ TYR A 13 0.168 5.428 -0.324 1.00 0.00 C ATOM 165 OH TYR A 13 -1.154 5.098 -0.332 1.00 0.00 O ATOM 0 H TYR A 13 6.570 7.543 -1.178 1.00 0.00 H new ATOM 0 HA TYR A 13 4.046 6.881 -2.537 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.864 4.986 -0.972 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.798 6.137 0.348 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.621 5.534 -2.626 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.897 5.626 1.668 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.158 5.410 -2.468 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.423 5.408 1.817 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.575 5.413 0.495 1.00 0.00 H new ATOM 175 N SER A 14 3.080 8.955 -1.578 1.00 0.00 N ATOM 176 CA SER A 14 2.588 10.250 -1.139 1.00 0.00 C ATOM 177 C SER A 14 1.075 10.274 -1.085 1.00 0.00 C ATOM 178 O SER A 14 0.427 11.234 -1.496 1.00 0.00 O ATOM 179 CB SER A 14 3.130 11.404 -2.033 1.00 0.00 C ATOM 180 OG SER A 14 2.883 11.196 -3.427 1.00 0.00 O ATOM 0 H SER A 14 2.540 8.541 -2.338 1.00 0.00 H new ATOM 0 HA SER A 14 2.964 10.411 -0.129 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.669 12.342 -1.724 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.203 11.508 -1.872 1.00 0.00 H new ATOM 0 HG SER A 14 3.242 11.950 -3.939 1.00 0.00 H new ATOM 186 N GLY A 15 0.464 9.190 -0.562 1.00 0.00 N ATOM 187 CA GLY A 15 -0.981 9.069 -0.417 1.00 0.00 C ATOM 188 C GLY A 15 -1.378 8.553 0.948 1.00 0.00 C ATOM 189 O GLY A 15 -0.523 8.384 1.813 1.00 0.00 O ATOM 0 H GLY A 15 0.975 8.373 -0.229 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.444 10.042 -0.584 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.366 8.397 -1.184 1.00 0.00 H new ATOM 193 N PRO A 16 -2.669 8.315 1.197 1.00 0.00 N ATOM 194 CA PRO A 16 -3.179 7.703 2.429 1.00 0.00 C ATOM 195 C PRO A 16 -2.486 6.430 2.920 1.00 0.00 C ATOM 196 O PRO A 16 -2.262 5.531 2.126 1.00 0.00 O ATOM 197 CB PRO A 16 -4.672 7.429 2.134 1.00 0.00 C ATOM 198 CG PRO A 16 -4.896 7.756 0.646 1.00 0.00 C ATOM 199 CD PRO A 16 -3.750 8.696 0.285 1.00 0.00 C ATOM 0 HA PRO A 16 -2.987 8.390 3.253 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.924 6.389 2.344 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.311 8.046 2.766 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.877 6.854 0.034 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.864 8.230 0.485 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.452 8.578 -0.757 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.034 9.740 0.419 1.00 0.00 H new ATOM 207 N THR A 17 -2.262 6.249 4.233 1.00 0.00 N ATOM 208 CA THR A 17 -1.425 5.154 4.754 1.00 0.00 C ATOM 209 C THR A 17 -2.207 3.864 4.991 1.00 0.00 C ATOM 210 O THR A 17 -1.816 2.957 5.719 1.00 0.00 O ATOM 211 CB THR A 17 -0.757 5.557 6.069 1.00 0.00 C ATOM 212 OG1 THR A 17 -0.219 6.863 5.944 1.00 0.00 O ATOM 213 CG2 THR A 17 0.389 4.604 6.451 1.00 0.00 C ATOM 0 H THR A 17 -2.652 6.852 4.958 1.00 0.00 H new ATOM 0 HA THR A 17 -0.677 4.966 3.984 1.00 0.00 H new ATOM 0 HB THR A 17 -1.520 5.515 6.846 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.208 7.123 6.787 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.834 4.929 7.391 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.001 3.593 6.565 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.147 4.614 5.668 1.00 0.00 H new ATOM 221 N VAL A 18 -3.378 3.736 4.361 1.00 0.00 N ATOM 222 CA VAL A 18 -4.234 2.569 4.501 1.00 0.00 C ATOM 223 C VAL A 18 -4.446 2.096 3.095 1.00 0.00 C ATOM 224 O VAL A 18 -3.686 2.449 2.209 1.00 0.00 O ATOM 225 CB VAL A 18 -5.566 2.864 5.193 1.00 0.00 C ATOM 226 CG1 VAL A 18 -6.207 1.548 5.698 1.00 0.00 C ATOM 227 CG2 VAL A 18 -5.307 3.833 6.360 1.00 0.00 C ATOM 0 H VAL A 18 -3.756 4.448 3.736 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.768 1.821 5.142 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.261 3.323 4.490 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.155 1.770 6.189 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.383 0.882 4.854 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.535 1.065 6.408 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.247 4.054 6.865 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.615 3.375 7.067 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.875 4.757 5.976 1.00 0.00 H new ATOM 237 N CYS A 19 -5.496 1.319 2.802 1.00 0.00 N ATOM 238 CA CYS A 19 -5.691 0.764 1.489 1.00 0.00 C ATOM 239 C CYS A 19 -7.188 0.698 1.171 1.00 0.00 C ATOM 240 O CYS A 19 -7.997 0.479 2.059 1.00 0.00 O ATOM 241 CB CYS A 19 -5.112 -0.643 1.487 1.00 0.00 C ATOM 242 SG CYS A 19 -3.526 -0.872 2.322 1.00 0.00 S ATOM 0 H CYS A 19 -6.221 1.068 3.474 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.200 1.384 0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.839 -1.310 1.950 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.000 -0.963 0.451 1.00 0.00 H new ATOM 247 N ALA A 20 -7.651 0.938 -0.085 1.00 0.00 N ATOM 248 CA ALA A 20 -9.071 0.895 -0.493 1.00 0.00 C ATOM 249 C ALA A 20 -10.025 -0.077 0.203 1.00 0.00 C ATOM 250 O ALA A 20 -9.682 -1.237 0.355 1.00 0.00 O ATOM 251 CB ALA A 20 -9.180 0.537 -1.977 1.00 0.00 C ATOM 0 H ALA A 20 -7.027 1.172 -0.857 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.388 1.898 -0.208 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.230 0.508 -2.268 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.659 1.288 -2.572 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.728 -0.440 -2.150 1.00 0.00 H new ATOM 257 N SER A 21 -11.255 0.325 0.578 1.00 0.00 N ATOM 258 CA SER A 21 -12.249 -0.564 1.200 1.00 0.00 C ATOM 259 C SER A 21 -11.716 -1.624 2.170 1.00 0.00 C ATOM 260 O SER A 21 -11.091 -1.280 3.165 1.00 0.00 O ATOM 261 CB SER A 21 -13.174 -1.165 0.121 1.00 0.00 C ATOM 262 OG SER A 21 -13.644 -0.107 -0.717 1.00 0.00 O ATOM 0 H SER A 21 -11.586 1.282 0.456 1.00 0.00 H new ATOM 0 HA SER A 21 -12.824 0.083 1.863 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.635 -1.905 -0.470 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.014 -1.680 0.587 1.00 0.00 H new ATOM 0 HG SER A 21 -14.232 -0.475 -1.409 1.00 0.00 H new ATOM 268 N GLY A 22 -11.916 -2.928 1.879 1.00 0.00 N ATOM 269 CA GLY A 22 -11.310 -4.033 2.622 1.00 0.00 C ATOM 270 C GLY A 22 -9.967 -4.494 2.114 1.00 0.00 C ATOM 271 O GLY A 22 -9.753 -5.692 1.997 1.00 0.00 O ATOM 0 H GLY A 22 -12.511 -3.237 1.111 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.202 -3.732 3.664 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.996 -4.880 2.605 1.00 0.00 H new ATOM 275 N THR A 23 -9.034 -3.580 1.796 1.00 0.00 N ATOM 276 CA THR A 23 -7.650 -3.950 1.477 1.00 0.00 C ATOM 277 C THR A 23 -6.762 -3.689 2.700 1.00 0.00 C ATOM 278 O THR A 23 -6.948 -2.725 3.442 1.00 0.00 O ATOM 279 CB THR A 23 -7.049 -3.360 0.183 1.00 0.00 C ATOM 280 OG1 THR A 23 -7.175 -1.969 0.078 1.00 0.00 O ATOM 281 CG2 THR A 23 -7.755 -3.853 -1.087 1.00 0.00 C ATOM 0 H THR A 23 -9.217 -2.577 1.754 1.00 0.00 H new ATOM 0 HA THR A 23 -7.683 -5.014 1.243 1.00 0.00 H new ATOM 0 HB THR A 23 -6.010 -3.681 0.254 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.107 -1.739 -0.121 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.286 -3.403 -1.962 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.674 -4.938 -1.150 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.807 -3.569 -1.052 1.00 0.00 H new ATOM 289 N THR A 24 -5.790 -4.576 2.978 1.00 0.00 N ATOM 290 CA THR A 24 -4.848 -4.531 4.104 1.00 0.00 C ATOM 291 C THR A 24 -3.510 -4.009 3.627 1.00 0.00 C ATOM 292 O THR A 24 -3.242 -4.072 2.443 1.00 0.00 O ATOM 293 CB THR A 24 -4.558 -5.913 4.705 1.00 0.00 C ATOM 294 OG1 THR A 24 -5.729 -6.696 4.848 1.00 0.00 O ATOM 295 CG2 THR A 24 -3.969 -5.792 6.115 1.00 0.00 C ATOM 0 H THR A 24 -5.634 -5.391 2.385 1.00 0.00 H new ATOM 0 HA THR A 24 -5.317 -3.894 4.854 1.00 0.00 H new ATOM 0 HB THR A 24 -3.861 -6.383 4.011 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.495 -7.567 5.232 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.774 -6.787 6.515 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.037 -5.229 6.073 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.677 -5.274 6.762 1.00 0.00 H new ATOM 303 N CYS A 25 -2.609 -3.507 4.500 1.00 0.00 N ATOM 304 CA CYS A 25 -1.284 -3.013 4.129 1.00 0.00 C ATOM 305 C CYS A 25 -0.226 -3.992 4.614 1.00 0.00 C ATOM 306 O CYS A 25 -0.099 -4.235 5.813 1.00 0.00 O ATOM 307 CB CYS A 25 -1.013 -1.622 4.784 1.00 0.00 C ATOM 308 SG CYS A 25 0.651 -0.926 4.505 1.00 0.00 S ATOM 0 H CYS A 25 -2.796 -3.437 5.500 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.243 -2.914 3.044 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.751 -0.914 4.407 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.175 -1.709 5.858 1.00 0.00 H new ATOM 313 N GLN A 26 0.559 -4.589 3.698 1.00 0.00 N ATOM 314 CA GLN A 26 1.619 -5.514 4.048 1.00 0.00 C ATOM 315 C GLN A 26 2.940 -5.061 3.463 1.00 0.00 C ATOM 316 O GLN A 26 3.036 -4.563 2.339 1.00 0.00 O ATOM 317 CB GLN A 26 1.318 -6.970 3.622 1.00 0.00 C ATOM 318 CG GLN A 26 0.009 -7.506 4.257 1.00 0.00 C ATOM 319 CD GLN A 26 -0.276 -8.953 3.847 1.00 0.00 C ATOM 320 OE1 GLN A 26 0.622 -9.765 3.641 1.00 0.00 O ATOM 321 NE2 GLN A 26 -1.575 -9.302 3.711 1.00 0.00 N ATOM 0 H GLN A 26 0.464 -4.434 2.694 1.00 0.00 H new ATOM 0 HA GLN A 26 1.683 -5.509 5.136 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.240 -7.021 2.536 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.150 -7.611 3.912 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.081 -7.444 5.343 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.826 -6.873 3.956 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.309 -8.615 3.886 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.821 -10.252 3.433 1.00 0.00 H new ATOM 330 N VAL A 27 4.012 -5.177 4.263 1.00 0.00 N ATOM 331 CA VAL A 27 5.355 -4.836 3.841 1.00 0.00 C ATOM 332 C VAL A 27 5.904 -5.727 2.745 1.00 0.00 C ATOM 333 O VAL A 27 5.711 -6.938 2.757 1.00 0.00 O ATOM 334 CB VAL A 27 6.307 -4.668 5.024 1.00 0.00 C ATOM 335 CG1 VAL A 27 7.739 -4.311 4.562 1.00 0.00 C ATOM 336 CG2 VAL A 27 5.733 -3.575 5.953 1.00 0.00 C ATOM 0 H VAL A 27 3.957 -5.513 5.224 1.00 0.00 H new ATOM 0 HA VAL A 27 5.275 -3.856 3.371 1.00 0.00 H new ATOM 0 HB VAL A 27 6.385 -5.613 5.562 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.385 -4.200 5.433 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.124 -5.106 3.923 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.718 -3.375 4.004 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.397 -3.437 6.806 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.649 -2.637 5.403 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.747 -3.878 6.306 1.00 0.00 H new ATOM 346 N LEU A 28 6.599 -5.125 1.760 1.00 0.00 N ATOM 347 CA LEU A 28 7.238 -5.859 0.692 1.00 0.00 C ATOM 348 C LEU A 28 8.735 -5.893 0.967 1.00 0.00 C ATOM 349 O LEU A 28 9.327 -6.900 1.345 1.00 0.00 O ATOM 350 CB LEU A 28 6.947 -5.168 -0.673 1.00 0.00 C ATOM 351 CG LEU A 28 6.487 -6.115 -1.793 1.00 0.00 C ATOM 352 CD1 LEU A 28 7.215 -7.466 -1.785 1.00 0.00 C ATOM 353 CD2 LEU A 28 4.973 -6.302 -1.699 1.00 0.00 C ATOM 0 H LEU A 28 6.723 -4.114 1.698 1.00 0.00 H new ATOM 0 HA LEU A 28 6.850 -6.877 0.645 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.181 -4.408 -0.523 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.849 -4.651 -1.002 1.00 0.00 H new ATOM 0 HG LEU A 28 6.747 -5.652 -2.745 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.842 -8.085 -2.601 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.285 -7.303 -1.913 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.035 -7.970 -0.836 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.639 -6.973 -2.491 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.719 -6.730 -0.729 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.480 -5.336 -1.810 1.00 0.00 H new ATOM 365 N ASN A 29 9.392 -4.736 0.794 1.00 0.00 N ATOM 366 CA ASN A 29 10.827 -4.594 0.845 1.00 0.00 C ATOM 367 C ASN A 29 11.089 -3.380 1.719 1.00 0.00 C ATOM 368 O ASN A 29 10.153 -2.629 1.984 1.00 0.00 O ATOM 369 CB ASN A 29 11.525 -4.421 -0.559 1.00 0.00 C ATOM 370 CG ASN A 29 10.627 -4.611 -1.780 1.00 0.00 C ATOM 371 OD1 ASN A 29 10.059 -5.663 -2.039 1.00 0.00 O ATOM 372 ND2 ASN A 29 10.532 -3.563 -2.630 1.00 0.00 N ATOM 0 H ASN A 29 8.911 -3.856 0.610 1.00 0.00 H new ATOM 0 HA ASN A 29 11.257 -5.513 1.242 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.962 -3.423 -0.605 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.348 -5.132 -0.624 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.986 -3.650 -3.487 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.006 -2.686 -2.413 1.00 0.00 H new ATOM 379 N PRO A 30 12.308 -3.059 2.148 1.00 0.00 N ATOM 380 CA PRO A 30 12.574 -1.881 2.982 1.00 0.00 C ATOM 381 C PRO A 30 12.448 -0.568 2.206 1.00 0.00 C ATOM 382 O PRO A 30 12.858 0.476 2.697 1.00 0.00 O ATOM 383 CB PRO A 30 14.037 -2.083 3.457 1.00 0.00 C ATOM 384 CG PRO A 30 14.521 -3.437 2.906 1.00 0.00 C ATOM 385 CD PRO A 30 13.519 -3.809 1.823 1.00 0.00 C ATOM 0 HA PRO A 30 11.854 -1.802 3.797 1.00 0.00 H new ATOM 0 HB2 PRO A 30 14.672 -1.274 3.097 1.00 0.00 H new ATOM 0 HB3 PRO A 30 14.092 -2.071 4.546 1.00 0.00 H new ATOM 0 HG2 PRO A 30 15.529 -3.359 2.499 1.00 0.00 H new ATOM 0 HG3 PRO A 30 14.552 -4.193 3.691 1.00 0.00 H new ATOM 0 HD2 PRO A 30 13.892 -3.545 0.834 1.00 0.00 H new ATOM 0 HD3 PRO A 30 13.328 -4.882 1.815 1.00 0.00 H new ATOM 393 N TYR A 31 11.863 -0.604 1.001 1.00 0.00 N ATOM 394 CA TYR A 31 11.643 0.531 0.143 1.00 0.00 C ATOM 395 C TYR A 31 10.219 0.563 -0.419 1.00 0.00 C ATOM 396 O TYR A 31 9.818 1.520 -1.083 1.00 0.00 O ATOM 397 CB TYR A 31 12.708 0.528 -0.998 1.00 0.00 C ATOM 398 CG TYR A 31 13.920 1.320 -0.568 1.00 0.00 C ATOM 399 CD1 TYR A 31 15.014 0.760 0.118 1.00 0.00 C ATOM 400 CD2 TYR A 31 13.954 2.686 -0.870 1.00 0.00 C ATOM 401 CE1 TYR A 31 16.080 1.575 0.543 1.00 0.00 C ATOM 402 CE2 TYR A 31 15.001 3.505 -0.436 1.00 0.00 C ATOM 403 CZ TYR A 31 16.059 2.951 0.279 1.00 0.00 C ATOM 404 OH TYR A 31 17.082 3.802 0.732 1.00 0.00 O ATOM 0 H TYR A 31 11.520 -1.474 0.594 1.00 0.00 H new ATOM 0 HA TYR A 31 11.755 1.439 0.736 1.00 0.00 H new ATOM 0 HB2 TYR A 31 12.997 -0.496 -1.236 1.00 0.00 H new ATOM 0 HB3 TYR A 31 12.284 0.958 -1.905 1.00 0.00 H new ATOM 0 HD1 TYR A 31 15.036 -0.301 0.319 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.153 3.118 -1.452 1.00 0.00 H new ATOM 0 HE1 TYR A 31 16.914 1.140 1.073 1.00 0.00 H new ATOM 0 HE2 TYR A 31 14.989 4.563 -0.655 1.00 0.00 H new ATOM 0 HH TYR A 31 16.892 4.721 0.450 1.00 0.00 H new ATOM 414 N TYR A 32 9.388 -0.466 -0.158 1.00 0.00 N ATOM 415 CA TYR A 32 8.060 -0.542 -0.738 1.00 0.00 C ATOM 416 C TYR A 32 7.160 -1.443 0.099 1.00 0.00 C ATOM 417 O TYR A 32 7.604 -2.472 0.597 1.00 0.00 O ATOM 418 CB TYR A 32 8.140 -1.033 -2.221 1.00 0.00 C ATOM 419 CG TYR A 32 6.803 -1.282 -2.866 1.00 0.00 C ATOM 420 CD1 TYR A 32 6.040 -0.212 -3.343 1.00 0.00 C ATOM 421 CD2 TYR A 32 6.305 -2.584 -3.011 1.00 0.00 C ATOM 422 CE1 TYR A 32 4.753 -0.423 -3.858 1.00 0.00 C ATOM 423 CE2 TYR A 32 5.036 -2.807 -3.557 1.00 0.00 C ATOM 424 CZ TYR A 32 4.247 -1.722 -3.950 1.00 0.00 C ATOM 425 OH TYR A 32 2.957 -1.956 -4.459 1.00 0.00 O ATOM 0 H TYR A 32 9.626 -1.248 0.452 1.00 0.00 H new ATOM 0 HA TYR A 32 7.621 0.455 -0.739 1.00 0.00 H new ATOM 0 HB2 TYR A 32 8.680 -0.291 -2.808 1.00 0.00 H new ATOM 0 HB3 TYR A 32 8.723 -1.953 -2.255 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.446 0.788 -3.314 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.907 -3.424 -2.698 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.155 0.416 -4.182 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.667 -3.815 -3.675 1.00 0.00 H new ATOM 0 HH TYR A 32 2.858 -2.907 -4.675 1.00 0.00 H new ATOM 435 N SER A 33 5.865 -1.102 0.204 1.00 0.00 N ATOM 436 CA SER A 33 4.868 -1.923 0.872 1.00 0.00 C ATOM 437 C SER A 33 3.570 -1.710 0.157 1.00 0.00 C ATOM 438 O SER A 33 3.263 -0.580 -0.230 1.00 0.00 O ATOM 439 CB SER A 33 4.624 -1.559 2.353 1.00 0.00 C ATOM 440 OG SER A 33 5.837 -1.711 3.083 1.00 0.00 O ATOM 0 H SER A 33 5.487 -0.236 -0.181 1.00 0.00 H new ATOM 0 HA SER A 33 5.237 -2.948 0.848 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.265 -0.533 2.432 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.850 -2.201 2.774 1.00 0.00 H new ATOM 0 HG SER A 33 6.344 -0.873 3.053 1.00 0.00 H new ATOM 446 N GLN A 34 2.782 -2.777 -0.041 1.00 0.00 N ATOM 447 CA GLN A 34 1.601 -2.736 -0.874 1.00 0.00 C ATOM 448 C GLN A 34 0.401 -3.210 -0.100 1.00 0.00 C ATOM 449 O GLN A 34 0.482 -3.640 1.047 1.00 0.00 O ATOM 450 CB GLN A 34 1.740 -3.630 -2.140 1.00 0.00 C ATOM 451 CG GLN A 34 1.361 -5.126 -1.996 1.00 0.00 C ATOM 452 CD GLN A 34 1.561 -5.918 -3.288 1.00 0.00 C ATOM 453 OE1 GLN A 34 2.374 -6.831 -3.383 1.00 0.00 O ATOM 454 NE2 GLN A 34 0.769 -5.595 -4.332 1.00 0.00 N ATOM 0 H GLN A 34 2.958 -3.689 0.380 1.00 0.00 H new ATOM 0 HA GLN A 34 1.478 -1.699 -1.187 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.121 -3.199 -2.927 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.774 -3.575 -2.481 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.963 -5.573 -1.205 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.319 -5.203 -1.686 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.095 -4.834 -4.245 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.844 -6.112 -5.208 1.00 0.00 H new ATOM 463 N CYS A 35 -0.774 -3.129 -0.745 1.00 0.00 N ATOM 464 CA CYS A 35 -2.020 -3.504 -0.127 1.00 0.00 C ATOM 465 C CYS A 35 -2.820 -4.613 -0.773 1.00 0.00 C ATOM 466 O CYS A 35 -2.830 -4.780 -1.987 1.00 0.00 O ATOM 467 CB CYS A 35 -2.971 -2.319 -0.133 1.00 0.00 C ATOM 468 SG CYS A 35 -2.312 -0.902 0.740 1.00 0.00 S ATOM 0 H CYS A 35 -0.869 -2.801 -1.706 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.690 -3.853 0.851 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.188 -2.037 -1.163 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.916 -2.614 0.323 1.00 0.00 H new ATOM 473 N LEU A 36 -3.571 -5.380 0.024 1.00 0.00 N ATOM 474 CA LEU A 36 -4.241 -6.578 -0.416 1.00 0.00 C ATOM 475 C LEU A 36 -5.686 -6.592 0.109 1.00 0.00 C ATOM 476 O LEU A 36 -6.630 -6.578 -0.715 1.00 0.00 O ATOM 477 CB LEU A 36 -3.601 -7.898 0.077 1.00 0.00 C ATOM 478 CG LEU A 36 -2.066 -7.985 0.029 1.00 0.00 C ATOM 479 CD1 LEU A 36 -1.501 -7.665 -1.360 1.00 0.00 C ATOM 480 CD2 LEU A 36 -1.414 -7.133 1.132 1.00 0.00 C ATOM 481 OXT LEU A 36 -5.860 -6.643 1.345 1.00 0.00 O ATOM 0 H LEU A 36 -3.724 -5.169 1.010 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.172 -6.543 -1.503 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.919 -8.066 1.106 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -4.006 -8.715 -0.519 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.805 -9.024 0.229 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.414 -7.741 -1.337 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.899 -8.373 -2.087 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.788 -6.653 -1.645 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.330 -7.220 1.066 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.703 -6.090 1.004 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.747 -7.485 2.108 1.00 0.00 H new