USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 222 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 180:sc= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= -2.29! K(o=-2.3!,f=-1.4) USER MOD Set 2.1: A 24 THR OG1 : rot 2:sc= 1.48 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.142 K(o=1.3,f=-0.027) USER MOD Set 3.1: A 2 GLN : amide:sc= -0.183 K(o=-0.097,f=-4.2!) USER MOD Set 3.2: A 13 TYR OH : rot 164:sc= 0.0861 USER MOD Single : A 3 SER OG : rot 42:sc= 0.0719 USER MOD Single : A 4 HIS : no HD1:sc= -0.205 X(o=-0.21,f=0) USER MOD Single : A 7 GLN : amide:sc= -0.248 X(o=-0.25,f=-0.67) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.034 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -46:sc= 0.944 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 150:sc= 0.714 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -1.276 5.369 5.850 1.00 0.00 N ATOM 18 CA GLN A 2 -0.052 4.763 5.431 1.00 0.00 C ATOM 19 C GLN A 2 0.714 5.832 4.667 1.00 0.00 C ATOM 20 O GLN A 2 0.103 6.747 4.120 1.00 0.00 O ATOM 21 CB GLN A 2 -0.322 3.527 4.559 1.00 0.00 C ATOM 22 CG GLN A 2 0.932 2.753 4.182 1.00 0.00 C ATOM 23 CD GLN A 2 1.703 2.267 5.393 1.00 0.00 C ATOM 24 OE1 GLN A 2 2.581 2.970 5.920 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.427 1.075 5.816 1.00 0.00 N ATOM 0 HA GLN A 2 0.528 4.409 6.283 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -1.002 2.861 5.090 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.831 3.841 3.648 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.655 1.898 3.565 1.00 0.00 H new ATOM 0 HG3 GLN A 2 1.578 3.388 3.575 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.699 0.527 5.358 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.938 0.684 6.608 1.00 0.00 H new ATOM 34 N SER A 3 2.005 5.763 4.642 1.00 0.00 N ATOM 35 CA SER A 3 2.765 6.791 3.994 1.00 0.00 C ATOM 36 C SER A 3 3.732 6.178 2.988 1.00 0.00 C ATOM 37 O SER A 3 3.725 4.952 2.789 1.00 0.00 O ATOM 38 CB SER A 3 3.482 7.652 5.051 1.00 0.00 C ATOM 39 OG SER A 3 4.122 8.805 4.439 1.00 0.00 O ATOM 0 H SER A 3 2.556 5.013 5.059 1.00 0.00 H new ATOM 0 HA SER A 3 2.098 7.447 3.434 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.765 7.986 5.801 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.228 7.050 5.570 1.00 0.00 H new ATOM 0 HG SER A 3 3.524 9.192 3.766 1.00 0.00 H new ATOM 44 N HIS A 4 4.539 7.026 2.347 1.00 0.00 N ATOM 45 CA HIS A 4 5.520 6.623 1.346 1.00 0.00 C ATOM 46 C HIS A 4 6.383 5.479 1.860 1.00 0.00 C ATOM 47 O HIS A 4 6.842 5.510 3.005 1.00 0.00 O ATOM 48 CB HIS A 4 6.413 7.824 0.972 1.00 0.00 C ATOM 49 CG HIS A 4 7.482 7.528 -0.050 1.00 0.00 C ATOM 50 ND1 HIS A 4 8.824 7.517 0.243 1.00 0.00 N ATOM 51 CD2 HIS A 4 7.390 7.253 -1.364 1.00 0.00 C ATOM 52 CE1 HIS A 4 9.505 7.248 -0.838 1.00 0.00 C ATOM 53 NE2 HIS A 4 8.660 7.083 -1.831 1.00 0.00 N ATOM 0 H HIS A 4 4.526 8.032 2.515 1.00 0.00 H new ATOM 0 HA HIS A 4 4.984 6.279 0.461 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.779 8.625 0.591 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.890 8.199 1.877 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.480 7.180 -1.941 1.00 0.00 H new ATOM 0 HE1 HIS A 4 10.580 7.174 -0.905 1.00 0.00 H new ATOM 0 HE2 HIS A 4 8.913 6.863 -2.794 1.00 0.00 H new ATOM 62 N ALA A 5 6.540 4.461 1.010 1.00 0.00 N ATOM 63 CA ALA A 5 7.351 3.263 1.275 1.00 0.00 C ATOM 64 C ALA A 5 6.661 2.297 2.238 1.00 0.00 C ATOM 65 O ALA A 5 7.239 1.286 2.644 1.00 0.00 O ATOM 66 CB ALA A 5 8.773 3.605 1.726 1.00 0.00 C ATOM 0 H ALA A 5 6.095 4.444 0.092 1.00 0.00 H new ATOM 0 HA ALA A 5 7.445 2.743 0.322 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.328 2.685 1.908 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.272 4.182 0.948 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.732 4.192 2.644 1.00 0.00 H new ATOM 72 N GLY A 6 5.430 2.597 2.582 1.00 0.00 N ATOM 73 CA GLY A 6 4.653 1.718 3.405 1.00 0.00 C ATOM 74 C GLY A 6 3.725 0.886 2.557 1.00 0.00 C ATOM 75 O GLY A 6 3.386 1.291 1.432 1.00 0.00 O ATOM 0 H GLY A 6 4.948 3.450 2.299 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.314 1.067 3.978 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.076 2.299 4.124 1.00 0.00 H new ATOM 79 N GLN A 7 3.322 -0.258 3.060 1.00 0.00 N ATOM 80 CA GLN A 7 2.433 -1.128 2.338 1.00 0.00 C ATOM 81 C GLN A 7 1.020 -0.618 2.524 1.00 0.00 C ATOM 82 O GLN A 7 0.517 -0.583 3.630 1.00 0.00 O ATOM 83 CB GLN A 7 2.550 -2.567 2.837 1.00 0.00 C ATOM 84 CG GLN A 7 1.820 -3.583 1.966 1.00 0.00 C ATOM 85 CD GLN A 7 1.946 -4.992 2.490 1.00 0.00 C ATOM 86 OE1 GLN A 7 2.906 -5.334 3.163 1.00 0.00 O ATOM 87 NE2 GLN A 7 1.016 -5.831 2.142 1.00 0.00 N ATOM 0 H GLN A 7 3.601 -0.607 3.977 1.00 0.00 H new ATOM 0 HA GLN A 7 2.698 -1.128 1.281 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.604 -2.839 2.889 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.156 -2.623 3.852 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.765 -3.314 1.907 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.218 -3.539 0.952 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.227 -5.513 1.579 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.075 -6.807 2.432 1.00 0.00 H new ATOM 96 N CYS A 8 0.405 -0.216 1.461 1.00 0.00 N ATOM 97 CA CYS A 8 -0.908 0.388 1.532 1.00 0.00 C ATOM 98 C CYS A 8 -2.026 -0.606 1.400 1.00 0.00 C ATOM 99 O CYS A 8 -3.134 -0.333 1.799 1.00 0.00 O ATOM 100 CB CYS A 8 -1.049 1.429 0.469 1.00 0.00 C ATOM 101 SG CYS A 8 -0.621 0.821 -1.199 1.00 0.00 S ATOM 0 H CYS A 8 0.786 -0.291 0.518 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.988 0.835 2.523 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.076 1.795 0.462 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.410 2.277 0.714 1.00 0.00 H new ATOM 106 N GLY A 9 -1.774 -1.742 0.824 1.00 0.00 N ATOM 107 CA GLY A 9 -2.859 -2.663 0.693 1.00 0.00 C ATOM 108 C GLY A 9 -2.673 -3.652 -0.382 1.00 0.00 C ATOM 109 O GLY A 9 -3.008 -3.407 -1.537 1.00 0.00 O ATOM 0 H GLY A 9 -0.873 -2.044 0.454 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.993 -3.189 1.638 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.776 -2.105 0.506 1.00 0.00 H new ATOM 113 N GLY A 10 -2.098 -4.732 -0.024 1.00 0.00 N ATOM 114 CA GLY A 10 -1.966 -5.820 -0.919 1.00 0.00 C ATOM 115 C GLY A 10 -2.805 -6.942 -0.410 1.00 0.00 C ATOM 116 O GLY A 10 -3.426 -6.794 0.654 1.00 0.00 O ATOM 0 H GLY A 10 -1.702 -4.892 0.902 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.285 -5.530 -1.920 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.923 -6.128 -0.993 1.00 0.00 H new ATOM 120 N ILE A 11 -2.828 -8.044 -1.109 1.00 0.00 N ATOM 121 CA ILE A 11 -3.594 -9.196 -0.672 1.00 0.00 C ATOM 122 C ILE A 11 -2.999 -9.719 0.644 1.00 0.00 C ATOM 123 O ILE A 11 -1.844 -10.176 0.678 1.00 0.00 O ATOM 124 CB ILE A 11 -3.576 -10.326 -1.742 1.00 0.00 C ATOM 125 CG1 ILE A 11 -4.033 -9.774 -3.107 1.00 0.00 C ATOM 126 CG2 ILE A 11 -4.482 -11.484 -1.309 1.00 0.00 C ATOM 127 CD1 ILE A 11 -3.941 -10.774 -4.249 1.00 0.00 C ATOM 0 H ILE A 11 -2.326 -8.176 -1.987 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.630 -8.891 -0.524 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.556 -10.699 -1.838 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.065 -9.433 -3.021 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.428 -8.902 -3.354 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.459 -12.267 -2.067 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.128 -11.887 -0.360 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.504 -11.122 -1.191 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.281 -10.305 -5.172 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.907 -11.098 -4.366 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.569 -11.637 -4.028 1.00 0.00 H new ATOM 139 N GLY A 12 -3.749 -9.582 1.714 1.00 0.00 N ATOM 140 CA GLY A 12 -3.290 -10.024 3.006 1.00 0.00 C ATOM 141 C GLY A 12 -3.072 -8.870 3.955 1.00 0.00 C ATOM 142 O GLY A 12 -2.759 -9.070 5.128 1.00 0.00 O ATOM 0 H GLY A 12 -4.681 -9.167 1.712 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.019 -10.712 3.434 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.359 -10.578 2.890 1.00 0.00 H new ATOM 146 N TYR A 13 -3.236 -7.667 3.463 1.00 0.00 N ATOM 147 CA TYR A 13 -3.054 -6.496 4.283 1.00 0.00 C ATOM 148 C TYR A 13 -4.419 -5.968 4.700 1.00 0.00 C ATOM 149 O TYR A 13 -5.306 -5.799 3.861 1.00 0.00 O ATOM 150 CB TYR A 13 -2.255 -5.435 3.516 1.00 0.00 C ATOM 151 CG TYR A 13 -1.888 -4.208 4.321 1.00 0.00 C ATOM 152 CD1 TYR A 13 -0.802 -4.223 5.183 1.00 0.00 C ATOM 153 CD2 TYR A 13 -2.613 -3.036 4.207 1.00 0.00 C ATOM 154 CE1 TYR A 13 -0.452 -3.104 5.910 1.00 0.00 C ATOM 155 CE2 TYR A 13 -2.272 -1.919 4.926 1.00 0.00 C ATOM 156 CZ TYR A 13 -1.192 -1.956 5.777 1.00 0.00 C ATOM 157 OH TYR A 13 -0.847 -0.828 6.481 1.00 0.00 O ATOM 0 H TYR A 13 -3.496 -7.473 2.496 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.488 -6.751 5.179 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.340 -5.892 3.140 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.835 -5.122 2.648 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.220 -5.127 5.287 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.462 -3.000 3.541 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.397 -3.131 6.578 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.850 -1.012 4.824 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.297 -0.049 6.092 1.00 0.00 H new ATOM 167 N SER A 14 -4.591 -5.739 5.977 1.00 0.00 N ATOM 168 CA SER A 14 -5.858 -5.289 6.511 1.00 0.00 C ATOM 169 C SER A 14 -5.718 -4.046 7.409 1.00 0.00 C ATOM 170 O SER A 14 -6.700 -3.587 8.029 1.00 0.00 O ATOM 171 CB SER A 14 -6.504 -6.458 7.245 1.00 0.00 C ATOM 172 OG SER A 14 -5.526 -7.184 7.997 1.00 0.00 O ATOM 0 H SER A 14 -3.860 -5.858 6.678 1.00 0.00 H new ATOM 0 HA SER A 14 -6.499 -4.969 5.689 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.283 -6.089 7.912 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.986 -7.123 6.528 1.00 0.00 H new ATOM 0 HG SER A 14 -5.959 -7.930 8.463 1.00 0.00 H new ATOM 178 N GLY A 15 -4.512 -3.502 7.471 1.00 0.00 N ATOM 179 CA GLY A 15 -4.268 -2.297 8.251 1.00 0.00 C ATOM 180 C GLY A 15 -4.672 -1.028 7.491 1.00 0.00 C ATOM 181 O GLY A 15 -5.606 -1.069 6.679 1.00 0.00 O ATOM 0 H GLY A 15 -3.691 -3.873 6.993 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.825 -2.352 9.186 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.211 -2.242 8.512 1.00 0.00 H new ATOM 185 N PRO A 16 -3.996 0.123 7.736 1.00 0.00 N ATOM 186 CA PRO A 16 -4.300 1.379 7.043 1.00 0.00 C ATOM 187 C PRO A 16 -4.053 1.283 5.536 1.00 0.00 C ATOM 188 O PRO A 16 -2.913 1.148 5.091 1.00 0.00 O ATOM 189 CB PRO A 16 -3.360 2.402 7.691 1.00 0.00 C ATOM 190 CG PRO A 16 -2.289 1.594 8.328 1.00 0.00 C ATOM 191 CD PRO A 16 -2.921 0.293 8.726 1.00 0.00 C ATOM 0 HA PRO A 16 -5.352 1.649 7.139 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.949 3.086 6.948 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.886 3.010 8.427 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.463 1.429 7.636 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.879 2.109 9.197 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.206 -0.529 8.689 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.312 0.330 9.743 1.00 0.00 H new ATOM 199 N THR A 17 -5.119 1.324 4.778 1.00 0.00 N ATOM 200 CA THR A 17 -5.059 1.166 3.348 1.00 0.00 C ATOM 201 C THR A 17 -4.967 2.491 2.602 1.00 0.00 C ATOM 202 O THR A 17 -4.605 2.531 1.417 1.00 0.00 O ATOM 203 CB THR A 17 -6.268 0.345 2.868 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.448 0.755 3.604 1.00 0.00 O ATOM 205 CG2 THR A 17 -6.032 -1.149 3.071 1.00 0.00 C ATOM 0 H THR A 17 -6.062 1.469 5.140 1.00 0.00 H new ATOM 0 HA THR A 17 -4.138 0.631 3.118 1.00 0.00 H new ATOM 0 HB THR A 17 -6.410 0.527 1.803 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.221 0.235 3.299 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.902 -1.705 2.723 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.153 -1.459 2.505 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.871 -1.351 4.130 1.00 0.00 H new ATOM 213 N VAL A 18 -5.277 3.562 3.280 1.00 0.00 N ATOM 214 CA VAL A 18 -5.228 4.862 2.666 1.00 0.00 C ATOM 215 C VAL A 18 -3.842 5.490 2.854 1.00 0.00 C ATOM 216 O VAL A 18 -3.297 5.516 3.971 1.00 0.00 O ATOM 217 CB VAL A 18 -6.367 5.804 3.191 1.00 0.00 C ATOM 218 CG1 VAL A 18 -6.285 6.018 4.696 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.369 7.136 2.451 1.00 0.00 C ATOM 0 H VAL A 18 -5.566 3.561 4.258 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.402 4.733 1.598 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.312 5.301 2.987 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.093 6.677 5.014 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.376 5.059 5.205 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.327 6.472 4.947 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.170 7.766 2.838 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.411 7.635 2.598 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.527 6.961 1.387 1.00 0.00 H new ATOM 229 N CYS A 19 -3.263 5.927 1.769 1.00 0.00 N ATOM 230 CA CYS A 19 -1.982 6.588 1.792 1.00 0.00 C ATOM 231 C CYS A 19 -2.196 8.062 2.039 1.00 0.00 C ATOM 232 O CYS A 19 -3.277 8.591 1.750 1.00 0.00 O ATOM 233 CB CYS A 19 -1.247 6.417 0.454 1.00 0.00 C ATOM 234 SG CYS A 19 -0.943 4.693 -0.043 1.00 0.00 S ATOM 0 H CYS A 19 -3.667 5.835 0.837 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.378 6.143 2.583 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.828 6.907 -0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.290 6.936 0.513 1.00 0.00 H new ATOM 239 N ALA A 20 -1.205 8.704 2.616 1.00 0.00 N ATOM 240 CA ALA A 20 -1.225 10.134 2.808 1.00 0.00 C ATOM 241 C ALA A 20 -1.345 10.798 1.445 1.00 0.00 C ATOM 242 O ALA A 20 -0.580 10.468 0.529 1.00 0.00 O ATOM 243 CB ALA A 20 0.052 10.576 3.506 1.00 0.00 C ATOM 0 H ALA A 20 -0.362 8.248 2.965 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.071 10.422 3.431 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.033 11.656 3.649 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.126 10.083 4.475 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.913 10.306 2.895 1.00 0.00 H new ATOM 249 N SER A 21 -2.313 11.676 1.296 1.00 0.00 N ATOM 250 CA SER A 21 -2.564 12.340 0.039 1.00 0.00 C ATOM 251 C SER A 21 -1.295 13.015 -0.487 1.00 0.00 C ATOM 252 O SER A 21 -0.600 13.747 0.244 1.00 0.00 O ATOM 253 CB SER A 21 -3.713 13.309 0.203 1.00 0.00 C ATOM 254 OG SER A 21 -4.862 12.615 0.688 1.00 0.00 O ATOM 0 H SER A 21 -2.949 11.949 2.046 1.00 0.00 H new ATOM 0 HA SER A 21 -2.851 11.605 -0.712 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.436 14.103 0.897 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.939 13.785 -0.751 1.00 0.00 H new ATOM 0 HG SER A 21 -5.604 13.246 0.795 1.00 0.00 H new ATOM 260 N GLY A 22 -1.006 12.755 -1.736 1.00 0.00 N ATOM 261 CA GLY A 22 0.241 13.139 -2.331 1.00 0.00 C ATOM 262 C GLY A 22 1.040 11.894 -2.666 1.00 0.00 C ATOM 263 O GLY A 22 1.922 11.916 -3.528 1.00 0.00 O ATOM 0 H GLY A 22 -1.637 12.267 -2.371 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.062 13.724 -3.233 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.804 13.773 -1.646 1.00 0.00 H new ATOM 267 N THR A 23 0.712 10.797 -2.004 1.00 0.00 N ATOM 268 CA THR A 23 1.277 9.511 -2.336 1.00 0.00 C ATOM 269 C THR A 23 0.150 8.598 -2.777 1.00 0.00 C ATOM 270 O THR A 23 -0.970 8.694 -2.257 1.00 0.00 O ATOM 271 CB THR A 23 2.088 8.855 -1.173 1.00 0.00 C ATOM 272 OG1 THR A 23 1.274 8.658 -0.007 1.00 0.00 O ATOM 273 CG2 THR A 23 3.292 9.703 -0.811 1.00 0.00 C ATOM 0 H THR A 23 0.051 10.778 -1.228 1.00 0.00 H new ATOM 0 HA THR A 23 1.999 9.665 -3.138 1.00 0.00 H new ATOM 0 HB THR A 23 2.426 7.881 -1.527 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.759 9.472 0.174 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.842 9.227 0.001 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.942 9.802 -1.680 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.959 10.691 -0.493 1.00 0.00 H new ATOM 281 N THR A 24 0.409 7.766 -3.735 1.00 0.00 N ATOM 282 CA THR A 24 -0.598 6.903 -4.271 1.00 0.00 C ATOM 283 C THR A 24 -0.302 5.450 -3.941 1.00 0.00 C ATOM 284 O THR A 24 0.858 5.042 -3.884 1.00 0.00 O ATOM 285 CB THR A 24 -0.734 7.101 -5.803 1.00 0.00 C ATOM 286 OG1 THR A 24 0.561 6.985 -6.449 1.00 0.00 O ATOM 287 CG2 THR A 24 -1.327 8.463 -6.116 1.00 0.00 C ATOM 0 H THR A 24 1.326 7.665 -4.169 1.00 0.00 H new ATOM 0 HA THR A 24 -1.548 7.167 -3.807 1.00 0.00 H new ATOM 0 HB THR A 24 -1.398 6.324 -6.182 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.243 6.771 -5.779 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.414 8.582 -7.196 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.314 8.543 -5.661 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.679 9.243 -5.716 1.00 0.00 H new ATOM 295 N CYS A 25 -1.331 4.690 -3.693 1.00 0.00 N ATOM 296 CA CYS A 25 -1.183 3.288 -3.398 1.00 0.00 C ATOM 297 C CYS A 25 -0.965 2.525 -4.691 1.00 0.00 C ATOM 298 O CYS A 25 -1.917 2.249 -5.441 1.00 0.00 O ATOM 299 CB CYS A 25 -2.417 2.758 -2.657 1.00 0.00 C ATOM 300 SG CYS A 25 -2.342 0.983 -2.240 1.00 0.00 S ATOM 0 H CYS A 25 -2.296 5.022 -3.689 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.319 3.147 -2.749 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.547 3.329 -1.738 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.299 2.937 -3.271 1.00 0.00 H new ATOM 305 N GLN A 26 0.273 2.229 -4.987 1.00 0.00 N ATOM 306 CA GLN A 26 0.608 1.554 -6.204 1.00 0.00 C ATOM 307 C GLN A 26 0.916 0.105 -5.923 1.00 0.00 C ATOM 308 O GLN A 26 1.713 -0.215 -5.037 1.00 0.00 O ATOM 309 CB GLN A 26 1.787 2.237 -6.894 1.00 0.00 C ATOM 310 CG GLN A 26 1.520 3.694 -7.244 1.00 0.00 C ATOM 311 CD GLN A 26 2.656 4.347 -8.002 1.00 0.00 C ATOM 312 OE1 GLN A 26 3.384 3.689 -8.759 1.00 0.00 O ATOM 313 NE2 GLN A 26 2.818 5.629 -7.821 1.00 0.00 N ATOM 0 H GLN A 26 1.071 2.450 -4.392 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.247 1.603 -6.878 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.661 2.181 -6.245 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.031 1.691 -7.805 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.611 3.756 -7.842 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.336 4.253 -6.326 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.199 6.137 -7.190 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.564 6.123 -8.311 1.00 0.00 H new ATOM 322 N VAL A 27 0.263 -0.761 -6.642 1.00 0.00 N ATOM 323 CA VAL A 27 0.464 -2.176 -6.490 1.00 0.00 C ATOM 324 C VAL A 27 1.746 -2.554 -7.206 1.00 0.00 C ATOM 325 O VAL A 27 1.849 -2.408 -8.433 1.00 0.00 O ATOM 326 CB VAL A 27 -0.726 -2.986 -7.069 1.00 0.00 C ATOM 327 CG1 VAL A 27 -0.517 -4.477 -6.864 1.00 0.00 C ATOM 328 CG2 VAL A 27 -2.041 -2.536 -6.443 1.00 0.00 C ATOM 0 H VAL A 27 -0.425 -0.508 -7.351 1.00 0.00 H new ATOM 0 HA VAL A 27 0.532 -2.414 -5.428 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.775 -2.795 -8.141 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.364 -5.024 -7.278 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.398 -4.789 -7.368 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.434 -4.690 -5.798 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.862 -3.117 -6.863 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.002 -2.690 -5.365 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.201 -1.478 -6.653 1.00 0.00 H new ATOM 338 N LEU A 28 2.722 -2.977 -6.455 1.00 0.00 N ATOM 339 CA LEU A 28 3.992 -3.337 -7.017 1.00 0.00 C ATOM 340 C LEU A 28 3.986 -4.825 -7.272 1.00 0.00 C ATOM 341 O LEU A 28 3.930 -5.278 -8.414 1.00 0.00 O ATOM 342 CB LEU A 28 5.136 -2.949 -6.060 1.00 0.00 C ATOM 343 CG LEU A 28 5.212 -1.476 -5.641 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.401 -1.247 -4.727 1.00 0.00 C ATOM 345 CD2 LEU A 28 5.294 -0.560 -6.856 1.00 0.00 C ATOM 0 H LEU A 28 2.661 -3.082 -5.442 1.00 0.00 H new ATOM 0 HA LEU A 28 4.155 -2.802 -7.952 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.046 -3.555 -5.159 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.081 -3.218 -6.532 1.00 0.00 H new ATOM 0 HG LEU A 28 4.298 -1.234 -5.098 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.441 -0.197 -4.438 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.298 -1.865 -3.835 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.319 -1.515 -5.250 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.347 0.478 -6.526 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.185 -0.803 -7.435 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.409 -0.699 -7.477 1.00 0.00 H new ATOM 357 N ASN A 29 4.016 -5.568 -6.207 1.00 0.00 N ATOM 358 CA ASN A 29 3.930 -7.006 -6.261 1.00 0.00 C ATOM 359 C ASN A 29 2.462 -7.363 -6.053 1.00 0.00 C ATOM 360 O ASN A 29 1.711 -6.515 -5.582 1.00 0.00 O ATOM 361 CB ASN A 29 4.817 -7.637 -5.170 1.00 0.00 C ATOM 362 CG ASN A 29 6.282 -7.262 -5.303 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.784 -7.042 -6.401 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.976 -7.178 -4.200 1.00 0.00 N ATOM 0 H ASN A 29 4.102 -5.193 -5.262 1.00 0.00 H new ATOM 0 HA ASN A 29 4.285 -7.390 -7.217 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.456 -7.324 -4.190 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.720 -8.722 -5.214 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.963 -6.924 -4.237 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.531 -7.367 -3.302 1.00 0.00 H new ATOM 371 N PRO A 30 2.009 -8.596 -6.365 1.00 0.00 N ATOM 372 CA PRO A 30 0.589 -8.972 -6.197 1.00 0.00 C ATOM 373 C PRO A 30 0.094 -8.780 -4.754 1.00 0.00 C ATOM 374 O PRO A 30 -1.055 -8.391 -4.519 1.00 0.00 O ATOM 375 CB PRO A 30 0.561 -10.459 -6.572 1.00 0.00 C ATOM 376 CG PRO A 30 1.750 -10.651 -7.445 1.00 0.00 C ATOM 377 CD PRO A 30 2.802 -9.713 -6.921 1.00 0.00 C ATOM 0 HA PRO A 30 -0.065 -8.350 -6.809 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.614 -11.092 -5.686 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.360 -10.718 -7.094 1.00 0.00 H new ATOM 0 HG2 PRO A 30 2.096 -11.684 -7.412 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.511 -10.428 -8.485 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.421 -10.187 -6.159 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.472 -9.377 -7.712 1.00 0.00 H new ATOM 385 N TYR A 31 0.962 -9.030 -3.799 1.00 0.00 N ATOM 386 CA TYR A 31 0.596 -8.906 -2.406 1.00 0.00 C ATOM 387 C TYR A 31 1.169 -7.631 -1.803 1.00 0.00 C ATOM 388 O TYR A 31 0.685 -7.150 -0.782 1.00 0.00 O ATOM 389 CB TYR A 31 1.062 -10.135 -1.601 1.00 0.00 C ATOM 390 CG TYR A 31 0.507 -11.460 -2.102 1.00 0.00 C ATOM 391 CD1 TYR A 31 -0.542 -12.081 -1.455 1.00 0.00 C ATOM 392 CD2 TYR A 31 1.032 -12.075 -3.234 1.00 0.00 C ATOM 393 CE1 TYR A 31 -1.058 -13.271 -1.917 1.00 0.00 C ATOM 394 CE2 TYR A 31 0.526 -13.261 -3.700 1.00 0.00 C ATOM 395 CZ TYR A 31 -0.518 -13.858 -3.039 1.00 0.00 C ATOM 396 OH TYR A 31 -1.038 -15.034 -3.509 1.00 0.00 O ATOM 0 H TYR A 31 1.926 -9.320 -3.962 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.491 -8.853 -2.353 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.151 -10.179 -1.625 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.771 -10.004 -0.559 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.965 -11.626 -0.572 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.855 -11.609 -3.756 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.882 -13.742 -1.402 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.946 -13.722 -4.581 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.544 -15.314 -4.308 1.00 0.00 H new ATOM 406 N TYR A 32 2.198 -7.083 -2.414 1.00 0.00 N ATOM 407 CA TYR A 32 2.802 -5.888 -1.874 1.00 0.00 C ATOM 408 C TYR A 32 2.409 -4.652 -2.687 1.00 0.00 C ATOM 409 O TYR A 32 2.827 -4.485 -3.837 1.00 0.00 O ATOM 410 CB TYR A 32 4.318 -6.040 -1.836 1.00 0.00 C ATOM 411 CG TYR A 32 5.033 -5.084 -0.905 1.00 0.00 C ATOM 412 CD1 TYR A 32 5.567 -3.880 -1.356 1.00 0.00 C ATOM 413 CD2 TYR A 32 5.189 -5.406 0.434 1.00 0.00 C ATOM 414 CE1 TYR A 32 6.236 -3.032 -0.489 1.00 0.00 C ATOM 415 CE2 TYR A 32 5.847 -4.567 1.302 1.00 0.00 C ATOM 416 CZ TYR A 32 6.370 -3.384 0.842 1.00 0.00 C ATOM 417 OH TYR A 32 7.047 -2.556 1.717 1.00 0.00 O ATOM 0 H TYR A 32 2.626 -7.439 -3.269 1.00 0.00 H new ATOM 0 HA TYR A 32 2.433 -5.749 -0.858 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.559 -7.061 -1.539 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.708 -5.901 -2.844 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.458 -3.604 -2.394 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.785 -6.337 0.804 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.650 -2.102 -0.850 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.952 -4.838 2.342 1.00 0.00 H new ATOM 0 HH TYR A 32 7.046 -2.955 2.612 1.00 0.00 H new ATOM 427 N SER A 33 1.669 -3.790 -2.079 1.00 0.00 N ATOM 428 CA SER A 33 1.293 -2.538 -2.675 1.00 0.00 C ATOM 429 C SER A 33 1.902 -1.463 -1.808 1.00 0.00 C ATOM 430 O SER A 33 1.820 -1.562 -0.585 1.00 0.00 O ATOM 431 CB SER A 33 -0.228 -2.415 -2.701 1.00 0.00 C ATOM 432 OG SER A 33 -0.824 -3.559 -3.311 1.00 0.00 O ATOM 0 H SER A 33 1.298 -3.930 -1.139 1.00 0.00 H new ATOM 0 HA SER A 33 1.644 -2.455 -3.704 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.605 -2.303 -1.684 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.514 -1.517 -3.248 1.00 0.00 H new ATOM 0 HG SER A 33 -1.708 -3.716 -2.918 1.00 0.00 H new ATOM 438 N GLN A 34 2.493 -0.466 -2.394 1.00 0.00 N ATOM 439 CA GLN A 34 3.239 0.501 -1.628 1.00 0.00 C ATOM 440 C GLN A 34 2.820 1.919 -1.991 1.00 0.00 C ATOM 441 O GLN A 34 2.469 2.195 -3.145 1.00 0.00 O ATOM 442 CB GLN A 34 4.725 0.284 -1.900 1.00 0.00 C ATOM 443 CG GLN A 34 5.664 1.107 -1.052 1.00 0.00 C ATOM 444 CD GLN A 34 7.111 0.833 -1.376 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.736 -0.050 -0.803 1.00 0.00 O ATOM 446 NE2 GLN A 34 7.659 1.584 -2.281 1.00 0.00 N ATOM 0 H GLN A 34 2.477 -0.296 -3.400 1.00 0.00 H new ATOM 0 HA GLN A 34 3.036 0.368 -0.565 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.955 -0.771 -1.748 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.921 0.505 -2.949 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.454 2.166 -1.203 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.482 0.893 0.001 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.111 2.311 -2.740 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.638 1.447 -2.533 1.00 0.00 H new ATOM 455 N CYS A 35 2.816 2.798 -1.007 1.00 0.00 N ATOM 456 CA CYS A 35 2.487 4.191 -1.244 1.00 0.00 C ATOM 457 C CYS A 35 3.663 4.904 -1.895 1.00 0.00 C ATOM 458 O CYS A 35 4.775 4.994 -1.311 1.00 0.00 O ATOM 459 CB CYS A 35 2.109 4.911 0.049 1.00 0.00 C ATOM 460 SG CYS A 35 0.736 4.160 0.976 1.00 0.00 S ATOM 0 H CYS A 35 3.037 2.573 -0.037 1.00 0.00 H new ATOM 0 HA CYS A 35 1.625 4.214 -1.911 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.986 4.949 0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.845 5.941 -0.191 1.00 0.00 H new ATOM 465 N LEU A 36 3.434 5.363 -3.087 1.00 0.00 N ATOM 466 CA LEU A 36 4.376 6.105 -3.859 1.00 0.00 C ATOM 467 C LEU A 36 3.721 7.399 -4.251 1.00 0.00 C ATOM 468 O LEU A 36 4.100 8.441 -3.734 1.00 0.00 O ATOM 469 CB LEU A 36 4.821 5.327 -5.105 1.00 0.00 C ATOM 470 CG LEU A 36 5.628 4.045 -4.867 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.908 3.344 -6.184 1.00 0.00 C ATOM 472 CD2 LEU A 36 6.936 4.370 -4.167 1.00 0.00 C ATOM 473 OXT LEU A 36 2.739 7.369 -5.005 1.00 0.00 O ATOM 0 H LEU A 36 2.545 5.223 -3.567 1.00 0.00 H new ATOM 0 HA LEU A 36 5.273 6.289 -3.268 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.932 5.067 -5.679 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.418 5.994 -5.727 1.00 0.00 H new ATOM 0 HG LEU A 36 5.041 3.381 -4.232 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.482 2.436 -5.998 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.965 3.085 -6.666 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.479 4.007 -6.835 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.499 3.451 -4.004 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.521 5.049 -4.787 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.727 4.843 -3.207 1.00 0.00 H new