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 30:sc= 0.942 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.92 K(o=1.9,f=-1.2!) USER MOD Set 2.1: A 2 GLN : amide:sc= 0.694 K(o=0.75,f=-4.2!) USER MOD Set 2.2: A 3 SER OG : rot -94:sc= 0.0604 USER MOD Set 2.3: A 13 TYR OH : rot 180:sc=-0.00226 USER MOD Single : A 4 HIS : no HD1:sc=-0.00192 X(o=-0.0019,f=0) USER MOD Single : A 7 GLN : amide:sc= -1.31 X(o=-1.3,f=-1.1) 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= 0.00654 USER MOD Single : A 23 THR OG1 : rot -50:sc= 1.19 USER MOD Single : A 24 THR OG1 : rot 16:sc= 1.2 USER MOD Single : A 26 GLN : amide:sc= -1.22 K(o=-1.2,f=-5.9!) USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 151:sc= 0.963 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -1.092 5.207 5.856 1.00 0.00 N ATOM 18 CA GLN A 2 0.186 4.701 5.407 1.00 0.00 C ATOM 19 C GLN A 2 0.975 5.843 4.778 1.00 0.00 C ATOM 20 O GLN A 2 0.407 6.707 4.110 1.00 0.00 O ATOM 21 CB GLN A 2 0.009 3.525 4.432 1.00 0.00 C ATOM 22 CG GLN A 2 1.313 2.820 4.063 1.00 0.00 C ATOM 23 CD GLN A 2 2.052 2.300 5.276 1.00 0.00 C ATOM 24 OE1 GLN A 2 2.874 3.000 5.866 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.787 1.084 5.645 1.00 0.00 N ATOM 0 HA GLN A 2 0.743 4.313 6.260 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -0.672 2.798 4.876 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.465 3.890 3.521 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.096 1.990 3.390 1.00 0.00 H new ATOM 0 HG3 GLN A 2 1.956 3.512 3.519 1.00 0.00 H new ATOM 0 HE21 GLN A 2 1.099 0.534 5.131 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.267 0.679 6.449 1.00 0.00 H new ATOM 34 N SER A 3 2.244 5.850 5.008 1.00 0.00 N ATOM 35 CA SER A 3 3.116 6.919 4.586 1.00 0.00 C ATOM 36 C SER A 3 3.777 6.607 3.249 1.00 0.00 C ATOM 37 O SER A 3 3.507 5.567 2.639 1.00 0.00 O ATOM 38 CB SER A 3 4.165 7.082 5.661 1.00 0.00 C ATOM 39 OG SER A 3 4.740 5.784 5.966 1.00 0.00 O ATOM 0 H SER A 3 2.725 5.101 5.505 1.00 0.00 H new ATOM 0 HA SER A 3 2.543 7.836 4.447 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.943 7.768 5.326 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.721 7.516 6.557 1.00 0.00 H new ATOM 0 HG SER A 3 4.266 5.387 6.727 1.00 0.00 H new ATOM 44 N HIS A 4 4.631 7.514 2.790 1.00 0.00 N ATOM 45 CA HIS A 4 5.382 7.318 1.571 1.00 0.00 C ATOM 46 C HIS A 4 6.318 6.141 1.780 1.00 0.00 C ATOM 47 O HIS A 4 7.114 6.149 2.720 1.00 0.00 O ATOM 48 CB HIS A 4 6.179 8.588 1.222 1.00 0.00 C ATOM 49 CG HIS A 4 6.932 8.510 -0.079 1.00 0.00 C ATOM 50 ND1 HIS A 4 8.290 8.372 -0.154 1.00 0.00 N ATOM 51 CD2 HIS A 4 6.496 8.579 -1.354 1.00 0.00 C ATOM 52 CE1 HIS A 4 8.660 8.362 -1.412 1.00 0.00 C ATOM 53 NE2 HIS A 4 7.588 8.488 -2.166 1.00 0.00 N ATOM 0 H HIS A 4 4.817 8.402 3.256 1.00 0.00 H new ATOM 0 HA HIS A 4 4.706 7.114 0.741 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.492 9.434 1.181 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.886 8.791 2.026 1.00 0.00 H new ATOM 0 HD2 HIS A 4 5.470 8.687 -1.673 1.00 0.00 H new ATOM 0 HE1 HIS A 4 9.675 8.266 -1.770 1.00 0.00 H new ATOM 0 HE2 HIS A 4 7.576 8.513 -3.186 1.00 0.00 H new ATOM 62 N ALA A 5 6.197 5.154 0.913 1.00 0.00 N ATOM 63 CA ALA A 5 6.934 3.909 0.991 1.00 0.00 C ATOM 64 C ALA A 5 6.551 3.112 2.230 1.00 0.00 C ATOM 65 O ALA A 5 7.178 3.203 3.292 1.00 0.00 O ATOM 66 CB ALA A 5 8.441 4.091 0.860 1.00 0.00 C ATOM 0 H ALA A 5 5.566 5.198 0.113 1.00 0.00 H new ATOM 0 HA ALA A 5 6.639 3.322 0.121 1.00 0.00 H new ATOM 0 HB1 ALA A 5 8.932 3.120 0.927 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.670 4.548 -0.103 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.801 4.736 1.662 1.00 0.00 H new ATOM 72 N GLY A 6 5.490 2.385 2.083 1.00 0.00 N ATOM 73 CA GLY A 6 4.955 1.549 3.104 1.00 0.00 C ATOM 74 C GLY A 6 3.946 0.665 2.456 1.00 0.00 C ATOM 75 O GLY A 6 3.475 1.008 1.353 1.00 0.00 O ATOM 0 H GLY A 6 4.954 2.358 1.216 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.743 0.958 3.571 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.496 2.147 3.891 1.00 0.00 H new ATOM 79 N GLN A 7 3.616 -0.452 3.063 1.00 0.00 N ATOM 80 CA GLN A 7 2.657 -1.344 2.462 1.00 0.00 C ATOM 81 C GLN A 7 1.257 -0.878 2.766 1.00 0.00 C ATOM 82 O GLN A 7 0.813 -0.914 3.904 1.00 0.00 O ATOM 83 CB GLN A 7 2.863 -2.798 2.879 1.00 0.00 C ATOM 84 CG GLN A 7 1.896 -3.766 2.192 1.00 0.00 C ATOM 85 CD GLN A 7 2.208 -5.217 2.491 1.00 0.00 C ATOM 86 OE1 GLN A 7 3.353 -5.589 2.726 1.00 0.00 O ATOM 87 NE2 GLN A 7 1.209 -6.043 2.467 1.00 0.00 N ATOM 0 H GLN A 7 3.992 -0.760 3.960 1.00 0.00 H new ATOM 0 HA GLN A 7 2.813 -1.315 1.384 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.887 -3.093 2.649 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.742 -2.880 3.959 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.878 -3.544 2.513 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.933 -3.606 1.114 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.269 -5.701 2.268 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.363 -7.035 2.647 1.00 0.00 H new ATOM 96 N CYS A 8 0.595 -0.411 1.756 1.00 0.00 N ATOM 97 CA CYS A 8 -0.741 0.119 1.887 1.00 0.00 C ATOM 98 C CYS A 8 -1.817 -0.943 1.794 1.00 0.00 C ATOM 99 O CYS A 8 -2.692 -1.000 2.628 1.00 0.00 O ATOM 100 CB CYS A 8 -0.958 1.211 0.856 1.00 0.00 C ATOM 101 SG CYS A 8 -0.249 0.806 -0.785 1.00 0.00 S ATOM 0 H CYS A 8 0.962 -0.383 0.805 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.828 0.539 2.889 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.027 1.392 0.748 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.513 2.138 1.218 1.00 0.00 H new ATOM 106 N GLY A 9 -1.749 -1.804 0.814 1.00 0.00 N ATOM 107 CA GLY A 9 -2.822 -2.746 0.678 1.00 0.00 C ATOM 108 C GLY A 9 -2.599 -3.771 -0.375 1.00 0.00 C ATOM 109 O GLY A 9 -2.941 -3.570 -1.543 1.00 0.00 O ATOM 0 H GLY A 9 -0.998 -1.873 0.127 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.973 -3.249 1.633 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.741 -2.204 0.454 1.00 0.00 H new ATOM 113 N GLY A 10 -1.992 -4.835 0.017 1.00 0.00 N ATOM 114 CA GLY A 10 -1.829 -5.959 -0.850 1.00 0.00 C ATOM 115 C GLY A 10 -2.651 -7.083 -0.297 1.00 0.00 C ATOM 116 O GLY A 10 -3.284 -6.898 0.760 1.00 0.00 O ATOM 0 H GLY A 10 -1.592 -4.956 0.948 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.151 -5.712 -1.862 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.779 -6.246 -0.911 1.00 0.00 H new ATOM 120 N ILE A 11 -2.677 -8.221 -0.960 1.00 0.00 N ATOM 121 CA ILE A 11 -3.408 -9.375 -0.439 1.00 0.00 C ATOM 122 C ILE A 11 -2.797 -9.781 0.909 1.00 0.00 C ATOM 123 O ILE A 11 -1.604 -10.075 0.987 1.00 0.00 O ATOM 124 CB ILE A 11 -3.369 -10.585 -1.418 1.00 0.00 C ATOM 125 CG1 ILE A 11 -3.942 -10.181 -2.788 1.00 0.00 C ATOM 126 CG2 ILE A 11 -4.158 -11.768 -0.839 1.00 0.00 C ATOM 127 CD1 ILE A 11 -3.872 -11.275 -3.841 1.00 0.00 C ATOM 0 H ILE A 11 -2.208 -8.379 -1.852 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.453 -9.089 -0.318 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.331 -10.892 -1.550 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.982 -9.882 -2.660 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.401 -9.307 -3.152 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.121 -12.606 -1.535 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.719 -12.067 0.113 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.195 -11.472 -0.683 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.296 -10.908 -4.776 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.832 -11.560 -4.001 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.438 -12.143 -3.502 1.00 0.00 H new ATOM 139 N GLY A 12 -3.588 -9.719 1.959 1.00 0.00 N ATOM 140 CA GLY A 12 -3.098 -10.057 3.273 1.00 0.00 C ATOM 141 C GLY A 12 -2.993 -8.842 4.163 1.00 0.00 C ATOM 142 O GLY A 12 -2.870 -8.959 5.381 1.00 0.00 O ATOM 0 H GLY A 12 -4.568 -9.439 1.926 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.764 -10.787 3.732 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.119 -10.529 3.186 1.00 0.00 H new ATOM 146 N TYR A 13 -3.054 -7.674 3.565 1.00 0.00 N ATOM 147 CA TYR A 13 -2.956 -6.445 4.309 1.00 0.00 C ATOM 148 C TYR A 13 -4.287 -5.715 4.214 1.00 0.00 C ATOM 149 O TYR A 13 -4.741 -5.409 3.116 1.00 0.00 O ATOM 150 CB TYR A 13 -1.839 -5.575 3.721 1.00 0.00 C ATOM 151 CG TYR A 13 -1.400 -4.438 4.617 1.00 0.00 C ATOM 152 CD1 TYR A 13 -2.096 -3.240 4.665 1.00 0.00 C ATOM 153 CD2 TYR A 13 -0.280 -4.575 5.420 1.00 0.00 C ATOM 154 CE1 TYR A 13 -1.688 -2.215 5.491 1.00 0.00 C ATOM 155 CE2 TYR A 13 0.135 -3.559 6.244 1.00 0.00 C ATOM 156 CZ TYR A 13 -0.571 -2.383 6.281 1.00 0.00 C ATOM 157 OH TYR A 13 -0.157 -1.371 7.113 1.00 0.00 O ATOM 0 H TYR A 13 -3.172 -7.552 2.559 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.723 -6.655 5.353 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.977 -6.207 3.506 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.177 -5.163 2.770 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.971 -3.108 4.046 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.278 -5.500 5.397 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.239 -1.287 5.519 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.013 -3.684 6.860 1.00 0.00 H new ATOM 0 HH TYR A 13 0.645 -1.655 7.600 1.00 0.00 H new ATOM 167 N SER A 14 -4.905 -5.447 5.335 1.00 0.00 N ATOM 168 CA SER A 14 -6.184 -4.764 5.343 1.00 0.00 C ATOM 169 C SER A 14 -6.224 -3.656 6.402 1.00 0.00 C ATOM 170 O SER A 14 -7.306 -3.179 6.800 1.00 0.00 O ATOM 171 CB SER A 14 -7.308 -5.782 5.531 1.00 0.00 C ATOM 172 OG SER A 14 -7.031 -6.670 6.617 1.00 0.00 O ATOM 0 H SER A 14 -4.547 -5.690 6.259 1.00 0.00 H new ATOM 0 HA SER A 14 -6.327 -4.271 4.382 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.247 -5.260 5.716 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.438 -6.356 4.614 1.00 0.00 H new ATOM 0 HG SER A 14 -7.768 -7.308 6.714 1.00 0.00 H new ATOM 178 N GLY A 15 -5.045 -3.253 6.843 1.00 0.00 N ATOM 179 CA GLY A 15 -4.914 -2.167 7.795 1.00 0.00 C ATOM 180 C GLY A 15 -5.062 -0.818 7.109 1.00 0.00 C ATOM 181 O GLY A 15 -6.049 -0.600 6.396 1.00 0.00 O ATOM 0 H GLY A 15 -4.159 -3.666 6.553 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.671 -2.268 8.573 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.942 -2.224 8.286 1.00 0.00 H new ATOM 185 N PRO A 16 -4.130 0.119 7.303 1.00 0.00 N ATOM 186 CA PRO A 16 -4.169 1.409 6.619 1.00 0.00 C ATOM 187 C PRO A 16 -3.944 1.264 5.107 1.00 0.00 C ATOM 188 O PRO A 16 -2.818 1.310 4.629 1.00 0.00 O ATOM 189 CB PRO A 16 -3.030 2.213 7.259 1.00 0.00 C ATOM 190 CG PRO A 16 -2.121 1.189 7.844 1.00 0.00 C ATOM 191 CD PRO A 16 -2.988 0.023 8.228 1.00 0.00 C ATOM 0 HA PRO A 16 -5.141 1.890 6.724 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.513 2.824 6.519 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.407 2.891 8.025 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.361 0.887 7.123 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.597 1.586 8.713 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.459 -0.924 8.115 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.308 0.087 9.268 1.00 0.00 H new ATOM 199 N THR A 17 -5.027 1.054 4.375 1.00 0.00 N ATOM 200 CA THR A 17 -4.961 0.890 2.932 1.00 0.00 C ATOM 201 C THR A 17 -5.015 2.238 2.234 1.00 0.00 C ATOM 202 O THR A 17 -4.985 2.332 1.003 1.00 0.00 O ATOM 203 CB THR A 17 -6.094 -0.036 2.417 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.377 0.442 2.883 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.884 -1.469 2.896 1.00 0.00 C ATOM 0 H THR A 17 -5.969 0.993 4.761 1.00 0.00 H new ATOM 0 HA THR A 17 -4.008 0.416 2.696 1.00 0.00 H new ATOM 0 HB THR A 17 -6.073 -0.023 1.327 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.086 -0.148 2.551 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.691 -2.099 2.522 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.930 -1.841 2.523 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.881 -1.492 3.986 1.00 0.00 H new ATOM 213 N VAL A 18 -5.105 3.269 3.034 1.00 0.00 N ATOM 214 CA VAL A 18 -5.139 4.615 2.560 1.00 0.00 C ATOM 215 C VAL A 18 -3.764 5.243 2.763 1.00 0.00 C ATOM 216 O VAL A 18 -3.164 5.146 3.859 1.00 0.00 O ATOM 217 CB VAL A 18 -6.261 5.450 3.270 1.00 0.00 C ATOM 218 CG1 VAL A 18 -6.096 5.449 4.783 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.322 6.876 2.734 1.00 0.00 C ATOM 0 H VAL A 18 -5.157 3.188 4.049 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.382 4.614 1.497 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.209 4.963 3.040 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.893 6.038 5.236 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.146 4.425 5.154 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.131 5.883 5.044 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.111 7.425 3.249 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.365 7.370 2.904 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.534 6.854 1.665 1.00 0.00 H new ATOM 229 N CYS A 19 -3.261 5.830 1.727 1.00 0.00 N ATOM 230 CA CYS A 19 -1.968 6.463 1.763 1.00 0.00 C ATOM 231 C CYS A 19 -2.126 7.916 2.107 1.00 0.00 C ATOM 232 O CYS A 19 -3.206 8.494 1.892 1.00 0.00 O ATOM 233 CB CYS A 19 -1.269 6.324 0.412 1.00 0.00 C ATOM 234 SG CYS A 19 -1.033 4.604 -0.114 1.00 0.00 S ATOM 0 H CYS A 19 -3.731 5.889 0.824 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.358 5.975 2.523 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.852 6.849 -0.344 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.297 6.815 0.463 1.00 0.00 H new ATOM 239 N ALA A 20 -1.091 8.486 2.692 1.00 0.00 N ATOM 240 CA ALA A 20 -1.045 9.901 2.988 1.00 0.00 C ATOM 241 C ALA A 20 -1.261 10.674 1.698 1.00 0.00 C ATOM 242 O ALA A 20 -0.672 10.324 0.654 1.00 0.00 O ATOM 243 CB ALA A 20 0.296 10.257 3.624 1.00 0.00 C ATOM 0 H ALA A 20 -0.255 7.976 2.976 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.830 10.164 3.697 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.323 11.324 3.844 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.422 9.693 4.548 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.103 10.008 2.935 1.00 0.00 H new ATOM 249 N SER A 21 -2.130 11.664 1.744 1.00 0.00 N ATOM 250 CA SER A 21 -2.469 12.436 0.570 1.00 0.00 C ATOM 251 C SER A 21 -1.232 13.019 -0.119 1.00 0.00 C ATOM 252 O SER A 21 -0.370 13.660 0.519 1.00 0.00 O ATOM 253 CB SER A 21 -3.528 13.488 0.908 1.00 0.00 C ATOM 254 OG SER A 21 -3.206 14.171 2.106 1.00 0.00 O ATOM 0 H SER A 21 -2.617 11.953 2.592 1.00 0.00 H new ATOM 0 HA SER A 21 -2.911 11.763 -0.165 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.609 14.203 0.089 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.502 13.008 1.010 1.00 0.00 H new ATOM 0 HG SER A 21 -3.897 14.838 2.298 1.00 0.00 H new ATOM 260 N GLY A 22 -1.140 12.756 -1.405 1.00 0.00 N ATOM 261 CA GLY A 22 0.004 13.149 -2.169 1.00 0.00 C ATOM 262 C GLY A 22 0.790 11.935 -2.624 1.00 0.00 C ATOM 263 O GLY A 22 1.705 12.050 -3.431 1.00 0.00 O ATOM 0 H GLY A 22 -1.857 12.266 -1.940 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.314 13.728 -3.036 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.642 13.797 -1.569 1.00 0.00 H new ATOM 267 N THR A 23 0.433 10.771 -2.103 1.00 0.00 N ATOM 268 CA THR A 23 1.057 9.534 -2.515 1.00 0.00 C ATOM 269 C THR A 23 -0.024 8.536 -2.921 1.00 0.00 C ATOM 270 O THR A 23 -1.131 8.544 -2.349 1.00 0.00 O ATOM 271 CB THR A 23 1.975 8.924 -1.406 1.00 0.00 C ATOM 272 OG1 THR A 23 1.234 8.646 -0.206 1.00 0.00 O ATOM 273 CG2 THR A 23 3.126 9.859 -1.069 1.00 0.00 C ATOM 0 H THR A 23 -0.289 10.663 -1.391 1.00 0.00 H new ATOM 0 HA THR A 23 1.703 9.754 -3.365 1.00 0.00 H new ATOM 0 HB THR A 23 2.373 7.991 -1.805 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.715 9.437 0.049 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.747 9.408 -0.295 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.727 10.032 -1.961 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.730 10.808 -0.709 1.00 0.00 H new ATOM 281 N THR A 24 0.260 7.712 -3.899 1.00 0.00 N ATOM 282 CA THR A 24 -0.706 6.756 -4.380 1.00 0.00 C ATOM 283 C THR A 24 -0.290 5.330 -4.033 1.00 0.00 C ATOM 284 O THR A 24 0.888 4.998 -4.086 1.00 0.00 O ATOM 285 CB THR A 24 -0.943 6.908 -5.911 1.00 0.00 C ATOM 286 OG1 THR A 24 0.314 6.941 -6.639 1.00 0.00 O ATOM 287 CG2 THR A 24 -1.738 8.169 -6.218 1.00 0.00 C ATOM 0 H THR A 24 1.159 7.685 -4.380 1.00 0.00 H new ATOM 0 HA THR A 24 -1.650 6.964 -3.876 1.00 0.00 H new ATOM 0 HB THR A 24 -1.514 6.038 -6.235 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.035 6.615 -6.061 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.889 8.251 -7.294 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.705 8.120 -5.718 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.189 9.041 -5.862 1.00 0.00 H new ATOM 295 N CYS A 25 -1.239 4.506 -3.648 1.00 0.00 N ATOM 296 CA CYS A 25 -0.945 3.126 -3.316 1.00 0.00 C ATOM 297 C CYS A 25 -0.665 2.363 -4.591 1.00 0.00 C ATOM 298 O CYS A 25 -1.578 2.069 -5.373 1.00 0.00 O ATOM 299 CB CYS A 25 -2.106 2.481 -2.538 1.00 0.00 C ATOM 300 SG CYS A 25 -1.835 0.736 -2.043 1.00 0.00 S ATOM 0 H CYS A 25 -2.221 4.765 -3.556 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.067 3.094 -2.671 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.295 3.072 -1.642 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.007 2.533 -3.150 1.00 0.00 H new ATOM 305 N GLN A 26 0.583 2.113 -4.841 1.00 0.00 N ATOM 306 CA GLN A 26 0.997 1.421 -6.016 1.00 0.00 C ATOM 307 C GLN A 26 1.063 -0.038 -5.750 1.00 0.00 C ATOM 308 O GLN A 26 1.870 -0.498 -4.946 1.00 0.00 O ATOM 309 CB GLN A 26 2.352 1.924 -6.500 1.00 0.00 C ATOM 310 CG GLN A 26 2.365 3.374 -6.951 1.00 0.00 C ATOM 311 CD GLN A 26 1.569 3.613 -8.219 1.00 0.00 C ATOM 312 OE1 GLN A 26 0.585 2.934 -8.507 1.00 0.00 O ATOM 313 NE2 GLN A 26 1.989 4.560 -8.987 1.00 0.00 N ATOM 0 H GLN A 26 1.349 2.388 -4.226 1.00 0.00 H new ATOM 0 HA GLN A 26 0.263 1.612 -6.799 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.078 1.801 -5.697 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.683 1.297 -7.328 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.962 3.999 -6.154 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.396 3.688 -7.113 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.808 5.106 -8.721 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.502 4.763 -9.860 1.00 0.00 H new ATOM 322 N VAL A 27 0.206 -0.758 -6.386 1.00 0.00 N ATOM 323 CA VAL A 27 0.198 -2.192 -6.281 1.00 0.00 C ATOM 324 C VAL A 27 1.342 -2.706 -7.121 1.00 0.00 C ATOM 325 O VAL A 27 1.274 -2.696 -8.359 1.00 0.00 O ATOM 326 CB VAL A 27 -1.138 -2.791 -6.786 1.00 0.00 C ATOM 327 CG1 VAL A 27 -1.178 -4.307 -6.590 1.00 0.00 C ATOM 328 CG2 VAL A 27 -2.308 -2.125 -6.086 1.00 0.00 C ATOM 0 H VAL A 27 -0.515 -0.377 -6.998 1.00 0.00 H new ATOM 0 HA VAL A 27 0.306 -2.487 -5.237 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.214 -2.597 -7.856 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.129 -4.696 -6.955 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.361 -4.767 -7.145 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.073 -4.540 -5.530 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.242 -2.554 -6.449 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.228 -2.286 -5.011 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.295 -1.055 -6.294 1.00 0.00 H new ATOM 338 N LEU A 28 2.414 -3.054 -6.478 1.00 0.00 N ATOM 339 CA LEU A 28 3.577 -3.508 -7.172 1.00 0.00 C ATOM 340 C LEU A 28 3.447 -4.990 -7.397 1.00 0.00 C ATOM 341 O LEU A 28 3.267 -5.440 -8.525 1.00 0.00 O ATOM 342 CB LEU A 28 4.850 -3.161 -6.381 1.00 0.00 C ATOM 343 CG LEU A 28 5.045 -1.671 -6.047 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.326 -1.456 -5.267 1.00 0.00 C ATOM 345 CD2 LEU A 28 5.040 -0.819 -7.309 1.00 0.00 C ATOM 0 H LEU A 28 2.506 -3.031 -5.462 1.00 0.00 H new ATOM 0 HA LEU A 28 3.660 -3.007 -8.137 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.841 -3.725 -5.448 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.714 -3.502 -6.951 1.00 0.00 H new ATOM 0 HG LEU A 28 4.206 -1.359 -5.425 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.442 -0.396 -5.043 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.284 -2.021 -4.336 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.175 -1.796 -5.860 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.180 0.228 -7.041 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.850 -1.137 -7.966 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.087 -0.938 -7.824 1.00 0.00 H new ATOM 357 N ASN A 29 3.541 -5.734 -6.338 1.00 0.00 N ATOM 358 CA ASN A 29 3.326 -7.162 -6.379 1.00 0.00 C ATOM 359 C ASN A 29 1.881 -7.406 -5.981 1.00 0.00 C ATOM 360 O ASN A 29 1.262 -6.505 -5.436 1.00 0.00 O ATOM 361 CB ASN A 29 4.287 -7.897 -5.427 1.00 0.00 C ATOM 362 CG ASN A 29 5.748 -7.678 -5.771 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.108 -7.453 -6.930 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.596 -7.762 -4.785 1.00 0.00 N ATOM 0 H ASN A 29 3.770 -5.373 -5.412 1.00 0.00 H new ATOM 0 HA ASN A 29 3.522 -7.548 -7.379 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.106 -7.560 -4.406 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.070 -8.965 -5.454 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.594 -7.640 -4.959 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.262 -7.949 -3.840 1.00 0.00 H new ATOM 371 N PRO A 30 1.307 -8.606 -6.211 1.00 0.00 N ATOM 372 CA PRO A 30 -0.085 -8.886 -5.805 1.00 0.00 C ATOM 373 C PRO A 30 -0.270 -8.756 -4.280 1.00 0.00 C ATOM 374 O PRO A 30 -1.346 -8.402 -3.780 1.00 0.00 O ATOM 375 CB PRO A 30 -0.299 -10.343 -6.245 1.00 0.00 C ATOM 376 CG PRO A 30 0.727 -10.575 -7.305 1.00 0.00 C ATOM 377 CD PRO A 30 1.916 -9.760 -6.909 1.00 0.00 C ATOM 0 HA PRO A 30 -0.794 -8.187 -6.249 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.168 -11.032 -5.410 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.307 -10.496 -6.630 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.984 -11.632 -7.375 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.354 -10.272 -8.283 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.589 -10.317 -6.257 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.498 -9.447 -7.776 1.00 0.00 H new ATOM 385 N TYR A 31 0.785 -9.036 -3.547 1.00 0.00 N ATOM 386 CA TYR A 31 0.727 -8.952 -2.111 1.00 0.00 C ATOM 387 C TYR A 31 1.381 -7.664 -1.595 1.00 0.00 C ATOM 388 O TYR A 31 1.023 -7.167 -0.528 1.00 0.00 O ATOM 389 CB TYR A 31 1.427 -10.174 -1.492 1.00 0.00 C ATOM 390 CG TYR A 31 0.766 -11.511 -1.799 1.00 0.00 C ATOM 391 CD1 TYR A 31 1.014 -12.181 -2.990 1.00 0.00 C ATOM 392 CD2 TYR A 31 -0.092 -12.104 -0.887 1.00 0.00 C ATOM 393 CE1 TYR A 31 0.421 -13.395 -3.264 1.00 0.00 C ATOM 394 CE2 TYR A 31 -0.689 -13.317 -1.155 1.00 0.00 C ATOM 395 CZ TYR A 31 -0.428 -13.958 -2.343 1.00 0.00 C ATOM 396 OH TYR A 31 -1.022 -15.165 -2.611 1.00 0.00 O ATOM 0 H TYR A 31 1.689 -9.323 -3.923 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.322 -8.937 -1.816 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.457 -10.204 -1.847 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.466 -10.044 -0.411 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.684 -11.743 -3.715 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.297 -11.607 0.050 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.623 -13.900 -4.197 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.359 -13.762 -0.435 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.592 -15.424 -1.857 1.00 0.00 H new ATOM 406 N TYR A 32 2.307 -7.110 -2.353 1.00 0.00 N ATOM 407 CA TYR A 32 2.994 -5.908 -1.919 1.00 0.00 C ATOM 408 C TYR A 32 2.540 -4.656 -2.670 1.00 0.00 C ATOM 409 O TYR A 32 2.801 -4.511 -3.865 1.00 0.00 O ATOM 410 CB TYR A 32 4.516 -6.070 -1.979 1.00 0.00 C ATOM 411 CG TYR A 32 5.262 -4.905 -1.371 1.00 0.00 C ATOM 412 CD1 TYR A 32 5.327 -4.753 0.007 1.00 0.00 C ATOM 413 CD2 TYR A 32 5.892 -3.954 -2.165 1.00 0.00 C ATOM 414 CE1 TYR A 32 5.992 -3.693 0.576 1.00 0.00 C ATOM 415 CE2 TYR A 32 6.564 -2.890 -1.599 1.00 0.00 C ATOM 416 CZ TYR A 32 6.608 -2.763 -0.229 1.00 0.00 C ATOM 417 OH TYR A 32 7.270 -1.700 0.341 1.00 0.00 O ATOM 0 H TYR A 32 2.599 -7.467 -3.263 1.00 0.00 H new ATOM 0 HA TYR A 32 2.713 -5.763 -0.876 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.798 -6.985 -1.459 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.822 -6.187 -3.019 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.846 -5.481 0.644 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.855 -4.049 -3.240 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.031 -3.591 1.650 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.053 -2.161 -2.228 1.00 0.00 H new ATOM 0 HH TYR A 32 7.623 -1.965 1.216 1.00 0.00 H new ATOM 427 N SER A 33 1.934 -3.750 -1.967 1.00 0.00 N ATOM 428 CA SER A 33 1.532 -2.482 -2.522 1.00 0.00 C ATOM 429 C SER A 33 2.222 -1.386 -1.710 1.00 0.00 C ATOM 430 O SER A 33 2.267 -1.481 -0.486 1.00 0.00 O ATOM 431 CB SER A 33 0.014 -2.349 -2.457 1.00 0.00 C ATOM 432 OG SER A 33 -0.614 -3.449 -3.100 1.00 0.00 O ATOM 0 H SER A 33 1.699 -3.865 -0.981 1.00 0.00 H new ATOM 0 HA SER A 33 1.822 -2.399 -3.570 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.307 -2.298 -1.417 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.295 -1.418 -2.933 1.00 0.00 H new ATOM 0 HG SER A 33 -1.486 -3.616 -2.686 1.00 0.00 H new ATOM 438 N GLN A 34 2.755 -0.378 -2.372 1.00 0.00 N ATOM 439 CA GLN A 34 3.561 0.647 -1.713 1.00 0.00 C ATOM 440 C GLN A 34 3.037 2.054 -2.051 1.00 0.00 C ATOM 441 O GLN A 34 2.748 2.344 -3.202 1.00 0.00 O ATOM 442 CB GLN A 34 5.013 0.489 -2.182 1.00 0.00 C ATOM 443 CG GLN A 34 6.027 1.374 -1.485 1.00 0.00 C ATOM 444 CD GLN A 34 7.433 1.163 -2.023 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.875 1.834 -2.951 1.00 0.00 O ATOM 446 NE2 GLN A 34 8.136 0.219 -1.471 1.00 0.00 N ATOM 0 H GLN A 34 2.646 -0.241 -3.377 1.00 0.00 H new ATOM 0 HA GLN A 34 3.501 0.526 -0.631 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.309 -0.551 -2.044 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.054 0.693 -3.252 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.744 2.419 -1.611 1.00 0.00 H new ATOM 0 HG3 GLN A 34 6.014 1.167 -0.415 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.745 -0.324 -0.701 1.00 0.00 H new ATOM 0 HE22 GLN A 34 9.078 0.021 -1.808 1.00 0.00 H new ATOM 455 N CYS A 35 2.891 2.904 -1.046 1.00 0.00 N ATOM 456 CA CYS A 35 2.438 4.287 -1.270 1.00 0.00 C ATOM 457 C CYS A 35 3.536 5.149 -1.890 1.00 0.00 C ATOM 458 O CYS A 35 4.534 5.486 -1.230 1.00 0.00 O ATOM 459 CB CYS A 35 1.972 4.930 0.028 1.00 0.00 C ATOM 460 SG CYS A 35 0.645 4.034 0.868 1.00 0.00 S ATOM 0 H CYS A 35 3.076 2.672 -0.070 1.00 0.00 H new ATOM 0 HA CYS A 35 1.601 4.232 -1.966 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.823 5.014 0.704 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.632 5.944 -0.184 1.00 0.00 H new ATOM 465 N LEU A 36 3.355 5.489 -3.131 1.00 0.00 N ATOM 466 CA LEU A 36 4.260 6.315 -3.872 1.00 0.00 C ATOM 467 C LEU A 36 3.466 7.416 -4.530 1.00 0.00 C ATOM 468 O LEU A 36 2.621 7.119 -5.394 1.00 0.00 O ATOM 469 CB LEU A 36 5.021 5.501 -4.919 1.00 0.00 C ATOM 470 CG LEU A 36 5.952 4.411 -4.382 1.00 0.00 C ATOM 471 CD1 LEU A 36 6.556 3.630 -5.528 1.00 0.00 C ATOM 472 CD2 LEU A 36 7.055 5.022 -3.523 1.00 0.00 C ATOM 473 OXT LEU A 36 3.657 8.581 -4.184 1.00 0.00 O ATOM 0 H LEU A 36 2.545 5.188 -3.674 1.00 0.00 H new ATOM 0 HA LEU A 36 5.001 6.740 -3.195 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.295 5.034 -5.584 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.612 6.188 -5.524 1.00 0.00 H new ATOM 0 HG LEU A 36 5.367 3.732 -3.761 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.216 2.858 -5.134 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.761 3.165 -6.110 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.127 4.304 -6.167 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.706 4.231 -3.151 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.639 5.720 -4.123 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.609 5.551 -2.681 1.00 0.00 H new