USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=11 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= -2.75! C(o=-2.7!,f=-3.2!) USER MOD Set 2.1: A 24 THR OG1 : rot 8:sc= 2.16 USER MOD Set 2.2: A 26 GLN : amide:sc= 1.02 K(o=3.2,f=0.95) USER MOD Set 3.1: A 2 GLN : amide:sc= -0.812 X(o=-1.5,f=-1.3) USER MOD Set 3.2: A 13 TYR OH : rot 180:sc= -0.689 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -0.267 X(o=-0.27,f=-0.0021) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00544 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -22:sc= 0.454 USER MOD Single : A 29 ASN :FLIP amide:sc= 0 F(o=-0.6,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 160:sc= 0.0886 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -1.148 5.462 6.030 1.00 0.00 N ATOM 18 CA GLN A 2 0.063 4.889 5.496 1.00 0.00 C ATOM 19 C GLN A 2 0.715 5.933 4.603 1.00 0.00 C ATOM 20 O GLN A 2 0.018 6.698 3.947 1.00 0.00 O ATOM 21 CB GLN A 2 -0.285 3.639 4.684 1.00 0.00 C ATOM 22 CG GLN A 2 0.887 2.725 4.414 1.00 0.00 C ATOM 23 CD GLN A 2 1.461 2.178 5.699 1.00 0.00 C ATOM 24 OE1 GLN A 2 2.371 2.761 6.288 1.00 0.00 O ATOM 25 NE2 GLN A 2 0.925 1.083 6.155 1.00 0.00 N ATOM 0 HA GLN A 2 0.746 4.603 6.296 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -1.053 3.077 5.215 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.717 3.947 3.732 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.569 1.901 3.775 1.00 0.00 H new ATOM 0 HG3 GLN A 2 1.659 3.270 3.871 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.172 0.630 5.637 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.258 0.678 7.030 1.00 0.00 H new ATOM 34 N SER A 3 2.010 5.994 4.586 1.00 0.00 N ATOM 35 CA SER A 3 2.676 7.002 3.806 1.00 0.00 C ATOM 36 C SER A 3 3.695 6.402 2.857 1.00 0.00 C ATOM 37 O SER A 3 3.766 5.174 2.706 1.00 0.00 O ATOM 38 CB SER A 3 3.313 8.025 4.724 1.00 0.00 C ATOM 39 OG SER A 3 2.303 8.679 5.528 1.00 0.00 O ATOM 0 H SER A 3 2.628 5.364 5.098 1.00 0.00 H new ATOM 0 HA SER A 3 1.930 7.501 3.187 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.043 7.538 5.371 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.853 8.766 4.134 1.00 0.00 H new ATOM 0 HG SER A 3 2.729 9.336 6.117 1.00 0.00 H new ATOM 44 N HIS A 4 4.463 7.274 2.192 1.00 0.00 N ATOM 45 CA HIS A 4 5.473 6.866 1.221 1.00 0.00 C ATOM 46 C HIS A 4 6.438 5.864 1.849 1.00 0.00 C ATOM 47 O HIS A 4 6.910 6.084 2.967 1.00 0.00 O ATOM 48 CB HIS A 4 6.244 8.091 0.696 1.00 0.00 C ATOM 49 CG HIS A 4 7.191 7.788 -0.439 1.00 0.00 C ATOM 50 ND1 HIS A 4 8.528 7.505 -0.262 1.00 0.00 N ATOM 51 CD2 HIS A 4 6.974 7.714 -1.770 1.00 0.00 C ATOM 52 CE1 HIS A 4 9.084 7.266 -1.432 1.00 0.00 C ATOM 53 NE2 HIS A 4 8.165 7.386 -2.362 1.00 0.00 N ATOM 0 H HIS A 4 4.397 8.284 2.316 1.00 0.00 H new ATOM 0 HA HIS A 4 4.970 6.388 0.381 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.527 8.843 0.365 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.809 8.530 1.518 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.034 7.882 -2.275 1.00 0.00 H new ATOM 0 HE1 HIS A 4 10.121 7.014 -1.598 1.00 0.00 H new ATOM 0 HE2 HIS A 4 8.314 7.256 -3.363 1.00 0.00 H new ATOM 62 N ALA A 5 6.685 4.766 1.117 1.00 0.00 N ATOM 63 CA ALA A 5 7.559 3.640 1.530 1.00 0.00 C ATOM 64 C ALA A 5 6.842 2.665 2.465 1.00 0.00 C ATOM 65 O ALA A 5 7.428 1.672 2.922 1.00 0.00 O ATOM 66 CB ALA A 5 8.915 4.089 2.093 1.00 0.00 C ATOM 0 H ALA A 5 6.274 4.627 0.194 1.00 0.00 H new ATOM 0 HA ALA A 5 7.788 3.098 0.613 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.500 3.213 2.374 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.454 4.657 1.335 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.755 4.715 2.971 1.00 0.00 H new ATOM 72 N GLY A 6 5.588 2.934 2.734 1.00 0.00 N ATOM 73 CA GLY A 6 4.803 2.054 3.548 1.00 0.00 C ATOM 74 C GLY A 6 3.944 1.158 2.692 1.00 0.00 C ATOM 75 O GLY A 6 3.596 1.526 1.552 1.00 0.00 O ATOM 0 H GLY A 6 5.092 3.760 2.397 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.459 1.448 4.173 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.172 2.637 4.219 1.00 0.00 H new ATOM 79 N GLN A 7 3.609 -0.005 3.208 1.00 0.00 N ATOM 80 CA GLN A 7 2.786 -0.947 2.483 1.00 0.00 C ATOM 81 C GLN A 7 1.325 -0.575 2.636 1.00 0.00 C ATOM 82 O GLN A 7 0.764 -0.683 3.714 1.00 0.00 O ATOM 83 CB GLN A 7 3.043 -2.397 2.945 1.00 0.00 C ATOM 84 CG GLN A 7 2.127 -3.436 2.280 1.00 0.00 C ATOM 85 CD GLN A 7 2.468 -4.867 2.651 1.00 0.00 C ATOM 86 OE1 GLN A 7 3.618 -5.207 2.890 1.00 0.00 O ATOM 87 NE2 GLN A 7 1.476 -5.707 2.711 1.00 0.00 N ATOM 0 H GLN A 7 3.897 -0.322 4.134 1.00 0.00 H new ATOM 0 HA GLN A 7 3.053 -0.897 1.427 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.081 -2.656 2.736 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.913 -2.452 4.026 1.00 0.00 H new ATOM 0 HG2 GLN A 7 1.094 -3.232 2.562 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.190 -3.325 1.198 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.528 -5.392 2.506 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.647 -6.680 2.963 1.00 0.00 H new ATOM 96 N CYS A 8 0.728 -0.142 1.556 1.00 0.00 N ATOM 97 CA CYS A 8 -0.660 0.291 1.562 1.00 0.00 C ATOM 98 C CYS A 8 -1.607 -0.869 1.425 1.00 0.00 C ATOM 99 O CYS A 8 -2.797 -0.725 1.630 1.00 0.00 O ATOM 100 CB CYS A 8 -0.910 1.303 0.472 1.00 0.00 C ATOM 101 SG CYS A 8 -0.390 0.746 -1.183 1.00 0.00 S ATOM 0 H CYS A 8 1.183 -0.077 0.645 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.848 0.761 2.527 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.973 1.541 0.447 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.382 2.225 0.717 1.00 0.00 H new ATOM 106 N GLY A 9 -1.110 -2.015 1.038 1.00 0.00 N ATOM 107 CA GLY A 9 -1.971 -3.139 1.046 1.00 0.00 C ATOM 108 C GLY A 9 -2.132 -3.849 -0.240 1.00 0.00 C ATOM 109 O GLY A 9 -2.646 -3.295 -1.217 1.00 0.00 O ATOM 0 H GLY A 9 -0.153 -2.180 0.728 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.600 -3.849 1.785 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.955 -2.814 1.383 1.00 0.00 H new ATOM 113 N GLY A 10 -1.682 -5.057 -0.244 1.00 0.00 N ATOM 114 CA GLY A 10 -1.909 -5.942 -1.328 1.00 0.00 C ATOM 115 C GLY A 10 -2.821 -7.029 -0.827 1.00 0.00 C ATOM 116 O GLY A 10 -3.579 -6.797 0.141 1.00 0.00 O ATOM 0 H GLY A 10 -1.138 -5.461 0.519 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.363 -5.415 -2.167 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.969 -6.362 -1.686 1.00 0.00 H new ATOM 120 N ILE A 11 -2.762 -8.185 -1.413 1.00 0.00 N ATOM 121 CA ILE A 11 -3.572 -9.306 -0.966 1.00 0.00 C ATOM 122 C ILE A 11 -3.171 -9.726 0.459 1.00 0.00 C ATOM 123 O ILE A 11 -1.984 -9.958 0.744 1.00 0.00 O ATOM 124 CB ILE A 11 -3.453 -10.514 -1.942 1.00 0.00 C ATOM 125 CG1 ILE A 11 -3.908 -10.093 -3.350 1.00 0.00 C ATOM 126 CG2 ILE A 11 -4.278 -11.710 -1.440 1.00 0.00 C ATOM 127 CD1 ILE A 11 -3.710 -11.151 -4.413 1.00 0.00 C ATOM 0 H ILE A 11 -2.160 -8.390 -2.210 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.613 -8.983 -0.957 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.409 -10.825 -1.986 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.964 -9.826 -3.313 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.362 -9.196 -3.642 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.178 -12.540 -2.139 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.915 -12.016 -0.459 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.327 -11.423 -1.365 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.057 -10.771 -5.374 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.652 -11.403 -4.483 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.278 -12.043 -4.149 1.00 0.00 H new ATOM 139 N GLY A 12 -4.140 -9.740 1.351 1.00 0.00 N ATOM 140 CA GLY A 12 -3.919 -10.186 2.704 1.00 0.00 C ATOM 141 C GLY A 12 -3.639 -9.062 3.678 1.00 0.00 C ATOM 142 O GLY A 12 -3.312 -9.318 4.841 1.00 0.00 O ATOM 0 H GLY A 12 -5.096 -9.444 1.157 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.796 -10.738 3.043 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.080 -10.882 2.715 1.00 0.00 H new ATOM 146 N TYR A 13 -3.764 -7.831 3.232 1.00 0.00 N ATOM 147 CA TYR A 13 -3.508 -6.694 4.099 1.00 0.00 C ATOM 148 C TYR A 13 -4.825 -6.001 4.421 1.00 0.00 C ATOM 149 O TYR A 13 -5.595 -5.672 3.521 1.00 0.00 O ATOM 150 CB TYR A 13 -2.531 -5.731 3.418 1.00 0.00 C ATOM 151 CG TYR A 13 -1.953 -4.638 4.302 1.00 0.00 C ATOM 152 CD1 TYR A 13 -2.449 -3.338 4.266 1.00 0.00 C ATOM 153 CD2 TYR A 13 -0.881 -4.906 5.142 1.00 0.00 C ATOM 154 CE1 TYR A 13 -1.894 -2.341 5.038 1.00 0.00 C ATOM 155 CE2 TYR A 13 -0.327 -3.917 5.923 1.00 0.00 C ATOM 156 CZ TYR A 13 -0.833 -2.637 5.867 1.00 0.00 C ATOM 157 OH TYR A 13 -0.276 -1.657 6.637 1.00 0.00 O ATOM 0 H TYR A 13 -4.040 -7.589 2.280 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.055 -7.032 5.031 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.706 -6.312 3.005 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.041 -5.260 2.578 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.284 -3.107 3.621 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.475 -5.906 5.184 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.287 -1.336 4.994 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.502 -4.144 6.577 1.00 0.00 H new ATOM 0 HH TYR A 13 0.460 -2.033 7.163 1.00 0.00 H new ATOM 167 N SER A 14 -5.075 -5.807 5.685 1.00 0.00 N ATOM 168 CA SER A 14 -6.302 -5.214 6.163 1.00 0.00 C ATOM 169 C SER A 14 -6.017 -4.053 7.130 1.00 0.00 C ATOM 170 O SER A 14 -6.906 -3.585 7.864 1.00 0.00 O ATOM 171 CB SER A 14 -7.124 -6.307 6.833 1.00 0.00 C ATOM 172 OG SER A 14 -6.289 -7.104 7.679 1.00 0.00 O ATOM 0 H SER A 14 -4.424 -6.059 6.429 1.00 0.00 H new ATOM 0 HA SER A 14 -6.862 -4.792 5.329 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.927 -5.861 7.419 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.593 -6.936 6.076 1.00 0.00 H new ATOM 0 HG SER A 14 -6.828 -7.802 8.106 1.00 0.00 H new ATOM 178 N GLY A 15 -4.792 -3.587 7.116 1.00 0.00 N ATOM 179 CA GLY A 15 -4.406 -2.473 7.949 1.00 0.00 C ATOM 180 C GLY A 15 -4.737 -1.143 7.288 1.00 0.00 C ATOM 181 O GLY A 15 -5.775 -1.024 6.606 1.00 0.00 O ATOM 0 H GLY A 15 -4.043 -3.963 6.535 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.917 -2.541 8.909 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.336 -2.523 8.153 1.00 0.00 H new ATOM 185 N PRO A 16 -3.900 -0.122 7.461 1.00 0.00 N ATOM 186 CA PRO A 16 -4.111 1.165 6.831 1.00 0.00 C ATOM 187 C PRO A 16 -3.817 1.107 5.332 1.00 0.00 C ATOM 188 O PRO A 16 -2.661 1.058 4.905 1.00 0.00 O ATOM 189 CB PRO A 16 -3.139 2.102 7.553 1.00 0.00 C ATOM 190 CG PRO A 16 -2.068 1.218 8.097 1.00 0.00 C ATOM 191 CD PRO A 16 -2.675 -0.146 8.290 1.00 0.00 C ATOM 0 HA PRO A 16 -5.145 1.499 6.910 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.727 2.844 6.869 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.640 2.649 8.351 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.223 1.170 7.410 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.689 1.608 9.042 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.993 -0.934 7.969 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.908 -0.333 9.338 1.00 0.00 H new ATOM 199 N THR A 17 -4.867 1.074 4.551 1.00 0.00 N ATOM 200 CA THR A 17 -4.752 0.986 3.124 1.00 0.00 C ATOM 201 C THR A 17 -4.800 2.383 2.485 1.00 0.00 C ATOM 202 O THR A 17 -4.580 2.555 1.269 1.00 0.00 O ATOM 203 CB THR A 17 -5.861 0.063 2.555 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.147 0.482 3.046 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.628 -1.388 2.965 1.00 0.00 C ATOM 0 H THR A 17 -5.828 1.108 4.892 1.00 0.00 H new ATOM 0 HA THR A 17 -3.786 0.547 2.876 1.00 0.00 H new ATOM 0 HB THR A 17 -5.832 0.135 1.468 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.843 -0.104 2.682 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.420 -2.014 2.553 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.664 -1.724 2.583 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.634 -1.464 4.052 1.00 0.00 H new ATOM 213 N VAL A 18 -5.092 3.371 3.312 1.00 0.00 N ATOM 214 CA VAL A 18 -5.139 4.750 2.890 1.00 0.00 C ATOM 215 C VAL A 18 -3.737 5.357 2.868 1.00 0.00 C ATOM 216 O VAL A 18 -3.012 5.318 3.874 1.00 0.00 O ATOM 217 CB VAL A 18 -6.097 5.613 3.788 1.00 0.00 C ATOM 218 CG1 VAL A 18 -5.701 5.566 5.262 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.157 7.059 3.294 1.00 0.00 C ATOM 0 H VAL A 18 -5.304 3.233 4.300 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.544 4.761 1.878 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.091 5.175 3.703 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.391 6.177 5.844 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.740 4.536 5.617 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.688 5.951 5.379 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.827 7.634 3.933 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.159 7.497 3.327 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.528 7.078 2.269 1.00 0.00 H new ATOM 229 N CYS A 19 -3.351 5.870 1.734 1.00 0.00 N ATOM 230 CA CYS A 19 -2.085 6.539 1.604 1.00 0.00 C ATOM 231 C CYS A 19 -2.260 8.007 1.896 1.00 0.00 C ATOM 232 O CYS A 19 -3.348 8.560 1.680 1.00 0.00 O ATOM 233 CB CYS A 19 -1.502 6.342 0.206 1.00 0.00 C ATOM 234 SG CYS A 19 -1.107 4.612 -0.188 1.00 0.00 S ATOM 0 H CYS A 19 -3.902 5.837 0.876 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.386 6.107 2.321 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.212 6.719 -0.530 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.597 6.942 0.112 1.00 0.00 H new ATOM 239 N ALA A 20 -1.223 8.616 2.433 1.00 0.00 N ATOM 240 CA ALA A 20 -1.197 10.031 2.727 1.00 0.00 C ATOM 241 C ALA A 20 -1.460 10.839 1.469 1.00 0.00 C ATOM 242 O ALA A 20 -1.138 10.391 0.346 1.00 0.00 O ATOM 243 CB ALA A 20 0.145 10.416 3.335 1.00 0.00 C ATOM 0 H ALA A 20 -0.360 8.132 2.681 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.984 10.252 3.448 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.153 11.484 3.552 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.300 9.857 4.258 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.944 10.183 2.631 1.00 0.00 H new ATOM 249 N SER A 21 -2.034 11.999 1.651 1.00 0.00 N ATOM 250 CA SER A 21 -2.401 12.869 0.573 1.00 0.00 C ATOM 251 C SER A 21 -1.156 13.234 -0.234 1.00 0.00 C ATOM 252 O SER A 21 -0.216 13.833 0.289 1.00 0.00 O ATOM 253 CB SER A 21 -3.085 14.119 1.146 1.00 0.00 C ATOM 254 OG SER A 21 -3.743 14.879 0.140 1.00 0.00 O ATOM 0 H SER A 21 -2.263 12.370 2.573 1.00 0.00 H new ATOM 0 HA SER A 21 -3.102 12.370 -0.096 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.808 13.820 1.905 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.342 14.743 1.643 1.00 0.00 H new ATOM 0 HG SER A 21 -4.166 15.664 0.547 1.00 0.00 H new ATOM 260 N GLY A 22 -1.136 12.816 -1.478 1.00 0.00 N ATOM 261 CA GLY A 22 -0.005 13.080 -2.325 1.00 0.00 C ATOM 262 C GLY A 22 0.752 11.821 -2.669 1.00 0.00 C ATOM 263 O GLY A 22 1.703 11.853 -3.455 1.00 0.00 O ATOM 0 H GLY A 22 -1.891 12.293 -1.922 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.344 13.561 -3.243 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.665 13.781 -1.827 1.00 0.00 H new ATOM 267 N THR A 23 0.362 10.718 -2.076 1.00 0.00 N ATOM 268 CA THR A 23 0.952 9.445 -2.408 1.00 0.00 C ATOM 269 C THR A 23 -0.147 8.514 -2.889 1.00 0.00 C ATOM 270 O THR A 23 -1.306 8.640 -2.451 1.00 0.00 O ATOM 271 CB THR A 23 1.742 8.809 -1.216 1.00 0.00 C ATOM 272 OG1 THR A 23 0.899 8.662 -0.062 1.00 0.00 O ATOM 273 CG2 THR A 23 2.950 9.660 -0.844 1.00 0.00 C ATOM 0 H THR A 23 -0.363 10.677 -1.360 1.00 0.00 H new ATOM 0 HA THR A 23 1.686 9.605 -3.197 1.00 0.00 H new ATOM 0 HB THR A 23 2.082 7.826 -1.542 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.143 9.282 -0.128 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.481 9.195 -0.013 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.617 9.739 -1.702 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.617 10.655 -0.550 1.00 0.00 H new ATOM 281 N THR A 24 0.172 7.641 -3.803 1.00 0.00 N ATOM 282 CA THR A 24 -0.804 6.733 -4.340 1.00 0.00 C ATOM 283 C THR A 24 -0.419 5.294 -4.037 1.00 0.00 C ATOM 284 O THR A 24 0.759 4.953 -4.052 1.00 0.00 O ATOM 285 CB THR A 24 -0.980 6.955 -5.866 1.00 0.00 C ATOM 286 OG1 THR A 24 0.308 6.955 -6.538 1.00 0.00 O ATOM 287 CG2 THR A 24 -1.688 8.277 -6.140 1.00 0.00 C ATOM 0 H THR A 24 1.108 7.538 -4.195 1.00 0.00 H new ATOM 0 HA THR A 24 -1.762 6.934 -3.860 1.00 0.00 H new ATOM 0 HB THR A 24 -1.586 6.135 -6.252 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.007 6.688 -5.905 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.801 8.413 -7.216 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.671 8.267 -5.670 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.098 9.097 -5.731 1.00 0.00 H new ATOM 295 N CYS A 25 -1.385 4.477 -3.730 1.00 0.00 N ATOM 296 CA CYS A 25 -1.142 3.085 -3.424 1.00 0.00 C ATOM 297 C CYS A 25 -0.792 2.341 -4.693 1.00 0.00 C ATOM 298 O CYS A 25 -1.651 2.089 -5.545 1.00 0.00 O ATOM 299 CB CYS A 25 -2.358 2.446 -2.740 1.00 0.00 C ATOM 300 SG CYS A 25 -2.111 0.704 -2.251 1.00 0.00 S ATOM 0 H CYS A 25 -2.366 4.751 -3.683 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.305 3.023 -2.729 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.610 3.028 -1.854 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.213 2.505 -3.414 1.00 0.00 H new ATOM 305 N GLN A 26 0.461 2.054 -4.857 1.00 0.00 N ATOM 306 CA GLN A 26 0.913 1.374 -6.013 1.00 0.00 C ATOM 307 C GLN A 26 1.072 -0.085 -5.726 1.00 0.00 C ATOM 308 O GLN A 26 1.929 -0.494 -4.931 1.00 0.00 O ATOM 309 CB GLN A 26 2.204 1.989 -6.532 1.00 0.00 C ATOM 310 CG GLN A 26 2.032 3.439 -6.955 1.00 0.00 C ATOM 311 CD GLN A 26 1.013 3.595 -8.068 1.00 0.00 C ATOM 312 OE1 GLN A 26 0.832 2.703 -8.896 1.00 0.00 O ATOM 313 NE2 GLN A 26 0.334 4.699 -8.096 1.00 0.00 N ATOM 0 H GLN A 26 1.194 2.288 -4.188 1.00 0.00 H new ATOM 0 HA GLN A 26 0.165 1.481 -6.799 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.968 1.929 -5.757 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.564 1.407 -7.380 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.721 4.032 -6.095 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.992 3.835 -7.286 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.506 5.421 -7.396 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.372 4.845 -8.818 1.00 0.00 H new ATOM 322 N VAL A 27 0.233 -0.863 -6.342 1.00 0.00 N ATOM 323 CA VAL A 27 0.243 -2.288 -6.190 1.00 0.00 C ATOM 324 C VAL A 27 1.335 -2.833 -7.081 1.00 0.00 C ATOM 325 O VAL A 27 1.158 -2.963 -8.299 1.00 0.00 O ATOM 326 CB VAL A 27 -1.128 -2.917 -6.580 1.00 0.00 C ATOM 327 CG1 VAL A 27 -1.148 -4.420 -6.311 1.00 0.00 C ATOM 328 CG2 VAL A 27 -2.271 -2.225 -5.843 1.00 0.00 C ATOM 0 H VAL A 27 -0.490 -0.520 -6.975 1.00 0.00 H new ATOM 0 HA VAL A 27 0.424 -2.542 -5.146 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.267 -2.767 -7.651 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.119 -4.827 -6.594 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.366 -4.905 -6.896 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.973 -4.602 -5.251 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.218 -2.681 -6.131 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.129 -2.333 -4.768 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.284 -1.167 -6.103 1.00 0.00 H new ATOM 338 N LEU A 28 2.476 -3.062 -6.503 1.00 0.00 N ATOM 339 CA LEU A 28 3.615 -3.537 -7.238 1.00 0.00 C ATOM 340 C LEU A 28 3.475 -5.026 -7.421 1.00 0.00 C ATOM 341 O LEU A 28 3.204 -5.507 -8.518 1.00 0.00 O ATOM 342 CB LEU A 28 4.913 -3.184 -6.496 1.00 0.00 C ATOM 343 CG LEU A 28 5.143 -1.689 -6.224 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.417 -1.486 -5.431 1.00 0.00 C ATOM 345 CD2 LEU A 28 5.195 -0.898 -7.528 1.00 0.00 C ATOM 0 H LEU A 28 2.646 -2.925 -5.507 1.00 0.00 H new ATOM 0 HA LEU A 28 3.661 -3.058 -8.216 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.919 -3.713 -5.543 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.755 -3.562 -7.076 1.00 0.00 H new ATOM 0 HG LEU A 28 4.303 -1.318 -5.636 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.565 -0.422 -5.247 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.341 -2.012 -4.479 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.263 -1.878 -5.995 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.359 0.157 -7.307 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.011 -1.270 -8.147 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.252 -1.015 -8.062 1.00 0.00 H new ATOM 357 N ASN A 29 3.615 -5.740 -6.346 1.00 0.00 N ATOM 358 CA ASN A 29 3.425 -7.170 -6.341 1.00 0.00 C ATOM 359 C ASN A 29 1.990 -7.410 -5.927 1.00 0.00 C ATOM 360 O ASN A 29 1.368 -6.495 -5.416 1.00 0.00 O ATOM 361 CB ASN A 29 4.391 -7.867 -5.361 1.00 0.00 C ATOM 362 CG ASN A 29 5.853 -7.687 -5.719 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.500 -6.710 -5.134 1.00 0.00 O flip ATOM 364 ND2 ASN A 29 6.405 -8.457 -6.497 1.00 0.00 N flip ATOM 0 H ASN A 29 3.866 -5.350 -5.438 1.00 0.00 H new ATOM 0 HA ASN A 29 3.633 -7.585 -7.327 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.221 -7.477 -4.357 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.161 -8.932 -5.333 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.872 -9.208 -6.936 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.397 -8.347 -6.705 1.00 0.00 H new ATOM 371 N PRO A 30 1.423 -8.609 -6.125 1.00 0.00 N ATOM 372 CA PRO A 30 0.035 -8.887 -5.710 1.00 0.00 C ATOM 373 C PRO A 30 -0.153 -8.697 -4.204 1.00 0.00 C ATOM 374 O PRO A 30 -1.206 -8.284 -3.736 1.00 0.00 O ATOM 375 CB PRO A 30 -0.167 -10.358 -6.091 1.00 0.00 C ATOM 376 CG PRO A 30 0.832 -10.604 -7.164 1.00 0.00 C ATOM 377 CD PRO A 30 2.027 -9.776 -6.801 1.00 0.00 C ATOM 0 HA PRO A 30 -0.679 -8.214 -6.183 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.003 -11.015 -5.237 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.182 -10.541 -6.444 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.091 -11.661 -7.223 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.438 -10.317 -8.139 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.709 -10.316 -6.144 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.598 -9.482 -7.682 1.00 0.00 H new ATOM 385 N TYR A 31 0.877 -8.992 -3.441 1.00 0.00 N ATOM 386 CA TYR A 31 0.786 -8.833 -2.012 1.00 0.00 C ATOM 387 C TYR A 31 1.452 -7.541 -1.558 1.00 0.00 C ATOM 388 O TYR A 31 1.081 -6.978 -0.527 1.00 0.00 O ATOM 389 CB TYR A 31 1.462 -10.004 -1.306 1.00 0.00 C ATOM 390 CG TYR A 31 0.902 -11.366 -1.638 1.00 0.00 C ATOM 391 CD1 TYR A 31 -0.154 -11.893 -0.918 1.00 0.00 C ATOM 392 CD2 TYR A 31 1.453 -12.134 -2.651 1.00 0.00 C ATOM 393 CE1 TYR A 31 -0.648 -13.145 -1.197 1.00 0.00 C ATOM 394 CE2 TYR A 31 0.961 -13.383 -2.941 1.00 0.00 C ATOM 395 CZ TYR A 31 -0.088 -13.886 -2.211 1.00 0.00 C ATOM 396 OH TYR A 31 -0.562 -15.146 -2.477 1.00 0.00 O ATOM 0 H TYR A 31 1.774 -9.338 -3.783 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.272 -8.800 -1.753 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.523 -9.994 -1.556 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.387 -9.851 -0.229 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.598 -11.312 -0.123 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.283 -11.744 -3.222 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.471 -13.544 -0.623 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.397 -13.966 -3.739 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.059 -15.534 -3.224 1.00 0.00 H new ATOM 406 N TYR A 32 2.396 -7.052 -2.321 1.00 0.00 N ATOM 407 CA TYR A 32 3.109 -5.872 -1.909 1.00 0.00 C ATOM 408 C TYR A 32 2.686 -4.634 -2.679 1.00 0.00 C ATOM 409 O TYR A 32 2.960 -4.504 -3.876 1.00 0.00 O ATOM 410 CB TYR A 32 4.628 -6.073 -1.942 1.00 0.00 C ATOM 411 CG TYR A 32 5.408 -4.864 -1.470 1.00 0.00 C ATOM 412 CD1 TYR A 32 6.135 -4.091 -2.364 1.00 0.00 C ATOM 413 CD2 TYR A 32 5.399 -4.488 -0.134 1.00 0.00 C ATOM 414 CE1 TYR A 32 6.832 -2.984 -1.936 1.00 0.00 C ATOM 415 CE2 TYR A 32 6.096 -3.382 0.299 1.00 0.00 C ATOM 416 CZ TYR A 32 6.810 -2.637 -0.606 1.00 0.00 C ATOM 417 OH TYR A 32 7.498 -1.531 -0.186 1.00 0.00 O ATOM 0 H TYR A 32 2.685 -7.445 -3.217 1.00 0.00 H new ATOM 0 HA TYR A 32 2.832 -5.699 -0.869 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.887 -6.929 -1.318 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.932 -6.317 -2.960 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.154 -4.362 -3.409 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.836 -5.073 0.578 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.394 -2.391 -2.642 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.081 -3.103 1.342 1.00 0.00 H new ATOM 0 HH TYR A 32 7.381 -1.421 0.781 1.00 0.00 H new ATOM 427 N SER A 33 2.103 -3.729 -1.979 1.00 0.00 N ATOM 428 CA SER A 33 1.668 -2.481 -2.512 1.00 0.00 C ATOM 429 C SER A 33 2.295 -1.393 -1.655 1.00 0.00 C ATOM 430 O SER A 33 2.331 -1.539 -0.434 1.00 0.00 O ATOM 431 CB SER A 33 0.149 -2.432 -2.434 1.00 0.00 C ATOM 432 OG SER A 33 -0.421 -3.549 -3.087 1.00 0.00 O ATOM 0 H SER A 33 1.907 -3.837 -0.984 1.00 0.00 H new ATOM 0 HA SER A 33 1.963 -2.346 -3.553 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.166 -2.414 -1.391 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.214 -1.512 -2.892 1.00 0.00 H new ATOM 0 HG SER A 33 -1.338 -3.682 -2.767 1.00 0.00 H new ATOM 438 N GLN A 34 2.794 -0.347 -2.261 1.00 0.00 N ATOM 439 CA GLN A 34 3.488 0.697 -1.528 1.00 0.00 C ATOM 440 C GLN A 34 2.906 2.057 -1.885 1.00 0.00 C ATOM 441 O GLN A 34 2.529 2.285 -3.034 1.00 0.00 O ATOM 442 CB GLN A 34 4.985 0.672 -1.882 1.00 0.00 C ATOM 443 CG GLN A 34 5.837 1.649 -1.075 1.00 0.00 C ATOM 444 CD GLN A 34 7.273 1.759 -1.569 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.904 2.803 -1.435 1.00 0.00 O ATOM 446 NE2 GLN A 34 7.810 0.700 -2.108 1.00 0.00 N ATOM 0 H GLN A 34 2.735 -0.189 -3.267 1.00 0.00 H new ATOM 0 HA GLN A 34 3.364 0.522 -0.459 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.366 -0.338 -1.728 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.100 0.898 -2.942 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.374 2.635 -1.108 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.844 1.335 -0.031 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.263 -0.155 -2.207 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.777 0.727 -2.430 1.00 0.00 H new ATOM 455 N CYS A 35 2.801 2.934 -0.912 1.00 0.00 N ATOM 456 CA CYS A 35 2.344 4.284 -1.169 1.00 0.00 C ATOM 457 C CYS A 35 3.455 5.075 -1.837 1.00 0.00 C ATOM 458 O CYS A 35 4.510 5.345 -1.226 1.00 0.00 O ATOM 459 CB CYS A 35 1.901 4.990 0.113 1.00 0.00 C ATOM 460 SG CYS A 35 0.509 4.204 0.982 1.00 0.00 S ATOM 0 H CYS A 35 3.025 2.739 0.064 1.00 0.00 H new ATOM 0 HA CYS A 35 1.478 4.226 -1.828 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.751 5.043 0.793 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.624 6.016 -0.132 1.00 0.00 H new ATOM 465 N LEU A 36 3.249 5.387 -3.077 1.00 0.00 N ATOM 466 CA LEU A 36 4.169 6.141 -3.858 1.00 0.00 C ATOM 467 C LEU A 36 3.465 7.371 -4.368 1.00 0.00 C ATOM 468 O LEU A 36 3.759 8.470 -3.908 1.00 0.00 O ATOM 469 CB LEU A 36 4.709 5.303 -5.025 1.00 0.00 C ATOM 470 CG LEU A 36 5.565 4.084 -4.657 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.885 3.266 -5.897 1.00 0.00 C ATOM 472 CD2 LEU A 36 6.855 4.530 -3.990 1.00 0.00 C ATOM 473 OXT LEU A 36 2.545 7.234 -5.186 1.00 0.00 O ATOM 0 H LEU A 36 2.409 5.114 -3.587 1.00 0.00 H new ATOM 0 HA LEU A 36 5.021 6.431 -3.243 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.862 4.958 -5.617 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.302 5.955 -5.667 1.00 0.00 H new ATOM 0 HG LEU A 36 4.999 3.464 -3.962 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.493 2.405 -5.618 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.958 2.922 -6.355 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.434 3.883 -6.608 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.453 3.656 -3.734 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.417 5.167 -4.674 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.622 5.088 -3.083 1.00 0.00 H new