USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 227 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 130:sc= -0.362 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.42 X(o=-1.8,f=-1.4!) USER MOD Set 2.1: A 24 THR OG1 : rot -48:sc= 1.27 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.048 K(o=1.2,f=0.15) USER MOD Set 3.1: A 2 GLN : amide:sc= -1.03 K(o=-1,f=-2.1!) USER MOD Set 3.2: A 13 TYR OH : rot 30:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -0.445 K(o=-0.44,f=0.09) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.562 K(o=0.56,f=-0.9) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0892 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0623 USER MOD Single : A 23 THR OG1 : rot -40:sc= -1.29! USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -170:sc=-0.00488 USER MOD ----------------------------------------------------------------- ATOM 16 N GLN A 2 -5.127 5.989 -1.889 1.00 0.00 N ATOM 17 CA GLN A 2 -3.915 6.185 -1.187 1.00 0.00 C ATOM 18 C GLN A 2 -2.978 6.957 -2.103 1.00 0.00 C ATOM 19 O GLN A 2 -2.876 6.646 -3.307 1.00 0.00 O ATOM 20 CB GLN A 2 -3.295 4.856 -0.783 1.00 0.00 C ATOM 21 CG GLN A 2 -2.121 5.023 0.157 1.00 0.00 C ATOM 22 CD GLN A 2 -2.527 5.557 1.521 1.00 0.00 C ATOM 23 OE1 GLN A 2 -1.773 6.293 2.158 1.00 0.00 O ATOM 24 NE2 GLN A 2 -3.667 5.136 2.021 1.00 0.00 N ATOM 0 HA GLN A 2 -4.099 6.742 -0.268 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.053 4.236 -0.305 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.967 4.326 -1.677 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.623 4.062 0.282 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.396 5.702 -0.292 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.272 4.527 1.470 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.947 5.418 2.960 1.00 0.00 H new ATOM 33 N SER A 3 -2.356 7.968 -1.571 1.00 0.00 N ATOM 34 CA SER A 3 -1.457 8.805 -2.315 1.00 0.00 C ATOM 35 C SER A 3 -0.125 8.078 -2.610 1.00 0.00 C ATOM 36 O SER A 3 0.177 7.017 -2.023 1.00 0.00 O ATOM 37 CB SER A 3 -1.217 10.077 -1.511 1.00 0.00 C ATOM 38 OG SER A 3 -2.463 10.702 -1.160 1.00 0.00 O ATOM 0 H SER A 3 -2.460 8.240 -0.593 1.00 0.00 H new ATOM 0 HA SER A 3 -1.901 9.051 -3.280 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.656 9.841 -0.607 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.608 10.770 -2.092 1.00 0.00 H new ATOM 0 HG SER A 3 -2.287 11.516 -0.643 1.00 0.00 H new ATOM 44 N HIS A 4 0.660 8.647 -3.509 1.00 0.00 N ATOM 45 CA HIS A 4 1.936 8.085 -3.891 1.00 0.00 C ATOM 46 C HIS A 4 2.877 8.193 -2.703 1.00 0.00 C ATOM 47 O HIS A 4 2.963 9.243 -2.078 1.00 0.00 O ATOM 48 CB HIS A 4 2.495 8.830 -5.120 1.00 0.00 C ATOM 49 CG HIS A 4 3.735 8.223 -5.736 1.00 0.00 C ATOM 50 ND1 HIS A 4 4.734 8.967 -6.299 1.00 0.00 N ATOM 51 CD2 HIS A 4 4.089 6.934 -5.938 1.00 0.00 C ATOM 52 CE1 HIS A 4 5.639 8.172 -6.820 1.00 0.00 C ATOM 53 NE2 HIS A 4 5.272 6.931 -6.615 1.00 0.00 N ATOM 0 H HIS A 4 0.426 9.514 -3.993 1.00 0.00 H new ATOM 0 HA HIS A 4 1.826 7.037 -4.168 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.716 8.876 -5.881 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.719 9.857 -4.831 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.534 6.063 -5.620 1.00 0.00 H new ATOM 0 HE1 HIS A 4 6.536 8.488 -7.332 1.00 0.00 H new ATOM 0 HE2 HIS A 4 5.786 6.101 -6.912 1.00 0.00 H new ATOM 62 N TYR A 5 3.535 7.080 -2.385 1.00 0.00 N ATOM 63 CA TYR A 5 4.434 6.938 -1.227 1.00 0.00 C ATOM 64 C TYR A 5 3.654 6.770 0.078 1.00 0.00 C ATOM 65 O TYR A 5 4.232 6.790 1.176 1.00 0.00 O ATOM 66 CB TYR A 5 5.504 8.059 -1.110 1.00 0.00 C ATOM 67 CG TYR A 5 6.485 8.105 -2.261 1.00 0.00 C ATOM 68 CD1 TYR A 5 7.330 7.034 -2.517 1.00 0.00 C ATOM 69 CD2 TYR A 5 6.571 9.218 -3.084 1.00 0.00 C ATOM 70 CE1 TYR A 5 8.226 7.066 -3.564 1.00 0.00 C ATOM 71 CE2 TYR A 5 7.470 9.259 -4.133 1.00 0.00 C ATOM 72 CZ TYR A 5 8.292 8.179 -4.369 1.00 0.00 C ATOM 73 OH TYR A 5 9.175 8.205 -5.425 1.00 0.00 O ATOM 0 H TYR A 5 3.460 6.225 -2.937 1.00 0.00 H new ATOM 0 HA TYR A 5 4.993 6.021 -1.411 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.998 9.022 -1.040 1.00 0.00 H new ATOM 0 HB3 TYR A 5 6.058 7.921 -0.181 1.00 0.00 H new ATOM 0 HD1 TYR A 5 7.285 6.160 -1.884 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.926 10.065 -2.903 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.873 6.222 -3.751 1.00 0.00 H new ATOM 0 HE2 TYR A 5 7.528 10.133 -4.764 1.00 0.00 H new ATOM 0 HH TYR A 5 9.097 9.061 -5.895 1.00 0.00 H new ATOM 83 N GLY A 6 2.365 6.532 -0.044 1.00 0.00 N ATOM 84 CA GLY A 6 1.544 6.306 1.111 1.00 0.00 C ATOM 85 C GLY A 6 1.352 4.828 1.378 1.00 0.00 C ATOM 86 O GLY A 6 1.594 3.998 0.487 1.00 0.00 O ATOM 0 H GLY A 6 1.870 6.491 -0.935 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.001 6.777 1.981 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.573 6.779 0.966 1.00 0.00 H new ATOM 90 N GLN A 7 0.917 4.504 2.582 1.00 0.00 N ATOM 91 CA GLN A 7 0.690 3.128 3.003 1.00 0.00 C ATOM 92 C GLN A 7 -0.685 2.661 2.542 1.00 0.00 C ATOM 93 O GLN A 7 -1.694 3.020 3.137 1.00 0.00 O ATOM 94 CB GLN A 7 0.817 3.004 4.533 1.00 0.00 C ATOM 95 CG GLN A 7 0.599 1.592 5.095 1.00 0.00 C ATOM 96 CD GLN A 7 0.709 1.560 6.612 1.00 0.00 C ATOM 97 OE1 GLN A 7 0.430 2.547 7.280 1.00 0.00 O ATOM 98 NE2 GLN A 7 1.089 0.435 7.171 1.00 0.00 N ATOM 0 H GLN A 7 0.708 5.193 3.304 1.00 0.00 H new ATOM 0 HA GLN A 7 1.448 2.492 2.545 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.809 3.346 4.828 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.097 3.678 4.997 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.384 1.230 4.795 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.334 0.912 4.664 1.00 0.00 H new ATOM 0 HE21 GLN A 7 1.316 -0.372 6.590 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.158 0.368 8.186 1.00 0.00 H new ATOM 107 N CYS A 8 -0.709 1.884 1.477 1.00 0.00 N ATOM 108 CA CYS A 8 -1.948 1.399 0.888 1.00 0.00 C ATOM 109 C CYS A 8 -2.673 0.431 1.795 1.00 0.00 C ATOM 110 O CYS A 8 -3.820 0.652 2.147 1.00 0.00 O ATOM 111 CB CYS A 8 -1.688 0.782 -0.494 1.00 0.00 C ATOM 112 SG CYS A 8 -0.254 -0.361 -0.564 1.00 0.00 S ATOM 0 H CYS A 8 0.131 1.569 0.992 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.605 2.259 0.761 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.581 0.243 -0.810 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.530 1.586 -1.212 1.00 0.00 H new ATOM 117 N GLY A 9 -2.010 -0.626 2.191 1.00 0.00 N ATOM 118 CA GLY A 9 -2.652 -1.583 3.029 1.00 0.00 C ATOM 119 C GLY A 9 -1.762 -2.725 3.389 1.00 0.00 C ATOM 120 O GLY A 9 -1.706 -3.725 2.679 1.00 0.00 O ATOM 0 H GLY A 9 -1.042 -0.836 1.947 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.991 -1.091 3.941 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.539 -1.965 2.524 1.00 0.00 H new ATOM 124 N GLY A 10 -1.037 -2.568 4.456 1.00 0.00 N ATOM 125 CA GLY A 10 -0.220 -3.639 4.953 1.00 0.00 C ATOM 126 C GLY A 10 -0.948 -4.324 6.076 1.00 0.00 C ATOM 127 O GLY A 10 -2.140 -4.058 6.274 1.00 0.00 O ATOM 0 H GLY A 10 -0.993 -1.707 5.002 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.003 -4.349 4.155 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.737 -3.252 5.304 1.00 0.00 H new ATOM 131 N ILE A 11 -0.290 -5.194 6.800 1.00 0.00 N ATOM 132 CA ILE A 11 -0.941 -5.860 7.922 1.00 0.00 C ATOM 133 C ILE A 11 -1.343 -4.832 8.991 1.00 0.00 C ATOM 134 O ILE A 11 -0.500 -4.103 9.533 1.00 0.00 O ATOM 135 CB ILE A 11 -0.060 -6.984 8.530 1.00 0.00 C ATOM 136 CG1 ILE A 11 0.211 -8.055 7.466 1.00 0.00 C ATOM 137 CG2 ILE A 11 -0.742 -7.605 9.756 1.00 0.00 C ATOM 138 CD1 ILE A 11 1.123 -9.169 7.921 1.00 0.00 C ATOM 0 H ILE A 11 0.682 -5.461 6.644 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.842 -6.341 7.541 1.00 0.00 H new ATOM 0 HB ILE A 11 0.888 -6.554 8.855 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.739 -8.486 7.151 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.650 -7.577 6.590 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.107 -8.390 10.166 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.902 -6.836 10.512 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.702 -8.030 9.462 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.261 -9.882 7.108 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.089 -8.754 8.207 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.678 -9.677 8.777 1.00 0.00 H new ATOM 150 N GLY A 12 -2.633 -4.748 9.231 1.00 0.00 N ATOM 151 CA GLY A 12 -3.164 -3.818 10.192 1.00 0.00 C ATOM 152 C GLY A 12 -3.817 -2.626 9.525 1.00 0.00 C ATOM 153 O GLY A 12 -4.581 -1.900 10.148 1.00 0.00 O ATOM 0 H GLY A 12 -3.337 -5.321 8.766 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.894 -4.325 10.823 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.362 -3.474 10.845 1.00 0.00 H new ATOM 157 N TYR A 13 -3.531 -2.430 8.260 1.00 0.00 N ATOM 158 CA TYR A 13 -4.075 -1.314 7.532 1.00 0.00 C ATOM 159 C TYR A 13 -5.098 -1.836 6.524 1.00 0.00 C ATOM 160 O TYR A 13 -4.771 -2.669 5.670 1.00 0.00 O ATOM 161 CB TYR A 13 -2.946 -0.552 6.817 1.00 0.00 C ATOM 162 CG TYR A 13 -3.309 0.858 6.378 1.00 0.00 C ATOM 163 CD1 TYR A 13 -2.778 1.949 7.041 1.00 0.00 C ATOM 164 CD2 TYR A 13 -4.180 1.101 5.321 1.00 0.00 C ATOM 165 CE1 TYR A 13 -3.094 3.237 6.675 1.00 0.00 C ATOM 166 CE2 TYR A 13 -4.504 2.393 4.945 1.00 0.00 C ATOM 167 CZ TYR A 13 -3.953 3.458 5.628 1.00 0.00 C ATOM 168 OH TYR A 13 -4.276 4.761 5.274 1.00 0.00 O ATOM 0 H TYR A 13 -2.920 -3.035 7.712 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.566 -0.624 8.218 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.084 -0.500 7.482 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.639 -1.123 5.941 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.099 1.786 7.865 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.610 0.268 4.785 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.667 4.072 7.210 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.183 2.566 4.123 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.524 5.353 5.486 1.00 0.00 H new ATOM 178 N SER A 14 -6.311 -1.377 6.628 1.00 0.00 N ATOM 179 CA SER A 14 -7.363 -1.801 5.730 1.00 0.00 C ATOM 180 C SER A 14 -8.249 -0.628 5.276 1.00 0.00 C ATOM 181 O SER A 14 -9.336 -0.831 4.722 1.00 0.00 O ATOM 182 CB SER A 14 -8.170 -2.929 6.385 1.00 0.00 C ATOM 183 OG SER A 14 -8.380 -2.671 7.773 1.00 0.00 O ATOM 0 H SER A 14 -6.605 -0.701 7.332 1.00 0.00 H new ATOM 0 HA SER A 14 -6.909 -2.189 4.818 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.131 -3.032 5.882 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.643 -3.875 6.263 1.00 0.00 H new ATOM 0 HG SER A 14 -8.898 -3.404 8.167 1.00 0.00 H new ATOM 189 N GLY A 15 -7.759 0.591 5.480 1.00 0.00 N ATOM 190 CA GLY A 15 -8.484 1.782 5.061 1.00 0.00 C ATOM 191 C GLY A 15 -8.363 2.046 3.557 1.00 0.00 C ATOM 192 O GLY A 15 -8.678 1.158 2.745 1.00 0.00 O ATOM 0 H GLY A 15 -6.864 0.778 5.932 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.536 1.674 5.324 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.106 2.645 5.609 1.00 0.00 H new ATOM 196 N PRO A 16 -7.948 3.267 3.141 1.00 0.00 N ATOM 197 CA PRO A 16 -7.761 3.605 1.721 1.00 0.00 C ATOM 198 C PRO A 16 -6.668 2.748 1.072 1.00 0.00 C ATOM 199 O PRO A 16 -5.475 3.062 1.145 1.00 0.00 O ATOM 200 CB PRO A 16 -7.367 5.089 1.730 1.00 0.00 C ATOM 201 CG PRO A 16 -6.929 5.371 3.127 1.00 0.00 C ATOM 202 CD PRO A 16 -7.667 4.408 4.015 1.00 0.00 C ATOM 0 HA PRO A 16 -8.661 3.415 1.136 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.565 5.287 1.019 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.208 5.721 1.446 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.851 5.242 3.228 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.154 6.401 3.402 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.064 4.114 4.874 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -8.585 4.848 4.405 1.00 0.00 H new ATOM 210 N THR A 17 -7.096 1.671 0.468 1.00 0.00 N ATOM 211 CA THR A 17 -6.226 0.659 -0.072 1.00 0.00 C ATOM 212 C THR A 17 -6.029 0.783 -1.591 1.00 0.00 C ATOM 213 O THR A 17 -5.121 0.158 -2.168 1.00 0.00 O ATOM 214 CB THR A 17 -6.807 -0.718 0.305 1.00 0.00 C ATOM 215 OG1 THR A 17 -8.252 -0.622 0.331 1.00 0.00 O ATOM 216 CG2 THR A 17 -6.322 -1.166 1.673 1.00 0.00 C ATOM 0 H THR A 17 -8.087 1.468 0.334 1.00 0.00 H new ATOM 0 HA THR A 17 -5.232 0.787 0.358 1.00 0.00 H new ATOM 0 HB THR A 17 -6.476 -1.447 -0.434 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.633 -1.493 0.568 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.750 -2.140 1.909 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.234 -1.239 1.668 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.634 -0.441 2.425 1.00 0.00 H new ATOM 224 N VAL A 18 -6.846 1.602 -2.229 1.00 0.00 N ATOM 225 CA VAL A 18 -6.761 1.791 -3.665 1.00 0.00 C ATOM 226 C VAL A 18 -5.775 2.904 -3.962 1.00 0.00 C ATOM 227 O VAL A 18 -6.005 4.061 -3.608 1.00 0.00 O ATOM 228 CB VAL A 18 -8.144 2.131 -4.296 1.00 0.00 C ATOM 229 CG1 VAL A 18 -8.034 2.291 -5.812 1.00 0.00 C ATOM 230 CG2 VAL A 18 -9.169 1.063 -3.949 1.00 0.00 C ATOM 0 H VAL A 18 -7.577 2.148 -1.773 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.423 0.854 -4.108 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.477 3.081 -3.878 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.015 2.528 -6.225 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.338 3.098 -6.043 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.671 1.362 -6.251 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.128 1.319 -4.399 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.834 0.099 -4.332 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.281 1.004 -2.866 1.00 0.00 H new ATOM 240 N CYS A 19 -4.684 2.553 -4.567 1.00 0.00 N ATOM 241 CA CYS A 19 -3.648 3.497 -4.899 1.00 0.00 C ATOM 242 C CYS A 19 -4.072 4.409 -6.034 1.00 0.00 C ATOM 243 O CYS A 19 -4.812 3.994 -6.940 1.00 0.00 O ATOM 244 CB CYS A 19 -2.370 2.758 -5.253 1.00 0.00 C ATOM 245 SG CYS A 19 -1.687 1.785 -3.884 1.00 0.00 S ATOM 0 H CYS A 19 -4.479 1.595 -4.850 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.466 4.125 -4.027 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.566 2.095 -6.096 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.623 3.480 -5.582 1.00 0.00 H new ATOM 250 N ALA A 20 -3.623 5.657 -5.961 1.00 0.00 N ATOM 251 CA ALA A 20 -3.908 6.677 -6.959 1.00 0.00 C ATOM 252 C ALA A 20 -3.437 6.242 -8.347 1.00 0.00 C ATOM 253 O ALA A 20 -2.530 5.402 -8.467 1.00 0.00 O ATOM 254 CB ALA A 20 -3.228 7.984 -6.564 1.00 0.00 C ATOM 0 H ALA A 20 -3.041 5.992 -5.193 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.987 6.823 -7.001 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.443 8.747 -7.313 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.604 8.311 -5.595 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.151 7.829 -6.502 1.00 0.00 H new ATOM 260 N SER A 21 -4.055 6.797 -9.363 1.00 0.00 N ATOM 261 CA SER A 21 -3.761 6.521 -10.756 1.00 0.00 C ATOM 262 C SER A 21 -2.256 6.590 -11.055 1.00 0.00 C ATOM 263 O SER A 21 -1.624 7.650 -10.912 1.00 0.00 O ATOM 264 CB SER A 21 -4.487 7.557 -11.572 1.00 0.00 C ATOM 265 OG SER A 21 -5.831 7.649 -11.138 1.00 0.00 O ATOM 0 H SER A 21 -4.804 7.478 -9.241 1.00 0.00 H new ATOM 0 HA SER A 21 -4.084 5.509 -11.001 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.995 8.524 -11.471 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.453 7.291 -12.629 1.00 0.00 H new ATOM 0 HG SER A 21 -6.301 8.325 -11.669 1.00 0.00 H new ATOM 271 N GLY A 22 -1.692 5.463 -11.431 1.00 0.00 N ATOM 272 CA GLY A 22 -0.292 5.414 -11.759 1.00 0.00 C ATOM 273 C GLY A 22 0.523 4.703 -10.716 1.00 0.00 C ATOM 274 O GLY A 22 1.623 4.223 -11.000 1.00 0.00 O ATOM 0 H GLY A 22 -2.183 4.573 -11.516 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.165 4.912 -12.718 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.085 6.430 -11.879 1.00 0.00 H new ATOM 278 N THR A 23 -0.013 4.594 -9.524 1.00 0.00 N ATOM 279 CA THR A 23 0.726 3.994 -8.439 1.00 0.00 C ATOM 280 C THR A 23 0.225 2.580 -8.158 1.00 0.00 C ATOM 281 O THR A 23 -0.980 2.290 -8.336 1.00 0.00 O ATOM 282 CB THR A 23 0.651 4.864 -7.147 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.683 4.920 -6.646 1.00 0.00 O ATOM 284 CG2 THR A 23 1.089 6.277 -7.443 1.00 0.00 C ATOM 0 H THR A 23 -0.952 4.910 -9.281 1.00 0.00 H new ATOM 0 HA THR A 23 1.770 3.939 -8.746 1.00 0.00 H new ATOM 0 HB THR A 23 1.307 4.405 -6.407 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.310 5.007 -7.394 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.032 6.874 -6.533 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.116 6.271 -7.809 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.436 6.709 -8.202 1.00 0.00 H new ATOM 292 N THR A 24 1.132 1.709 -7.772 1.00 0.00 N ATOM 293 CA THR A 24 0.815 0.336 -7.469 1.00 0.00 C ATOM 294 C THR A 24 1.096 0.014 -5.996 1.00 0.00 C ATOM 295 O THR A 24 2.114 0.434 -5.455 1.00 0.00 O ATOM 296 CB THR A 24 1.604 -0.632 -8.392 1.00 0.00 C ATOM 297 OG1 THR A 24 3.028 -0.312 -8.394 1.00 0.00 O ATOM 298 CG2 THR A 24 1.066 -0.577 -9.815 1.00 0.00 C ATOM 0 H THR A 24 2.119 1.939 -7.660 1.00 0.00 H new ATOM 0 HA THR A 24 -0.251 0.196 -7.651 1.00 0.00 H new ATOM 0 HB THR A 24 1.473 -1.641 -8.000 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.147 0.651 -8.534 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.633 -1.263 -10.445 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.015 -0.866 -9.818 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.164 0.437 -10.202 1.00 0.00 H new ATOM 306 N CYS A 25 0.190 -0.691 -5.353 1.00 0.00 N ATOM 307 CA CYS A 25 0.358 -1.071 -3.955 1.00 0.00 C ATOM 308 C CYS A 25 1.373 -2.194 -3.853 1.00 0.00 C ATOM 309 O CYS A 25 1.134 -3.314 -4.330 1.00 0.00 O ATOM 310 CB CYS A 25 -0.994 -1.493 -3.334 1.00 0.00 C ATOM 311 SG CYS A 25 -0.934 -1.999 -1.565 1.00 0.00 S ATOM 0 H CYS A 25 -0.679 -1.018 -5.775 1.00 0.00 H new ATOM 0 HA CYS A 25 0.724 -0.211 -3.395 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.693 -0.663 -3.432 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.398 -2.321 -3.917 1.00 0.00 H new ATOM 316 N GLN A 26 2.518 -1.890 -3.297 1.00 0.00 N ATOM 317 CA GLN A 26 3.573 -2.859 -3.152 1.00 0.00 C ATOM 318 C GLN A 26 3.885 -3.085 -1.690 1.00 0.00 C ATOM 319 O GLN A 26 3.934 -2.140 -0.908 1.00 0.00 O ATOM 320 CB GLN A 26 4.827 -2.392 -3.881 1.00 0.00 C ATOM 321 CG GLN A 26 4.620 -2.139 -5.359 1.00 0.00 C ATOM 322 CD GLN A 26 5.890 -1.760 -6.076 1.00 0.00 C ATOM 323 OE1 GLN A 26 6.997 -2.190 -5.707 1.00 0.00 O ATOM 324 NE2 GLN A 26 5.756 -0.965 -7.094 1.00 0.00 N ATOM 0 H GLN A 26 2.745 -0.965 -2.933 1.00 0.00 H new ATOM 0 HA GLN A 26 3.237 -3.798 -3.591 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.187 -1.476 -3.413 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.608 -3.142 -3.757 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.203 -3.034 -5.820 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.886 -1.343 -5.486 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.830 -0.634 -7.364 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.577 -0.671 -7.623 1.00 0.00 H new ATOM 333 N VAL A 27 4.095 -4.319 -1.332 1.00 0.00 N ATOM 334 CA VAL A 27 4.408 -4.688 0.032 1.00 0.00 C ATOM 335 C VAL A 27 5.909 -4.518 0.253 1.00 0.00 C ATOM 336 O VAL A 27 6.715 -5.273 -0.304 1.00 0.00 O ATOM 337 CB VAL A 27 3.994 -6.163 0.327 1.00 0.00 C ATOM 338 CG1 VAL A 27 4.289 -6.550 1.770 1.00 0.00 C ATOM 339 CG2 VAL A 27 2.520 -6.381 0.018 1.00 0.00 C ATOM 0 H VAL A 27 4.055 -5.108 -1.977 1.00 0.00 H new ATOM 0 HA VAL A 27 3.849 -4.043 0.710 1.00 0.00 H new ATOM 0 HB VAL A 27 4.590 -6.804 -0.323 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.987 -7.584 1.938 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.357 -6.447 1.963 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.734 -5.896 2.443 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.253 -7.416 0.231 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.917 -5.716 0.636 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.333 -6.167 -1.034 1.00 0.00 H new ATOM 349 N LEU A 28 6.280 -3.511 1.017 1.00 0.00 N ATOM 350 CA LEU A 28 7.684 -3.231 1.288 1.00 0.00 C ATOM 351 C LEU A 28 8.124 -3.994 2.515 1.00 0.00 C ATOM 352 O LEU A 28 9.191 -4.616 2.535 1.00 0.00 O ATOM 353 CB LEU A 28 7.903 -1.732 1.511 1.00 0.00 C ATOM 354 CG LEU A 28 7.524 -0.808 0.352 1.00 0.00 C ATOM 355 CD1 LEU A 28 7.782 0.625 0.730 1.00 0.00 C ATOM 356 CD2 LEU A 28 8.310 -1.143 -0.883 1.00 0.00 C ATOM 0 H LEU A 28 5.628 -2.867 1.466 1.00 0.00 H new ATOM 0 HA LEU A 28 8.274 -3.545 0.427 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.332 -1.430 2.389 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.955 -1.572 1.745 1.00 0.00 H new ATOM 0 HG LEU A 28 6.464 -0.949 0.142 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.509 1.275 -0.101 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.185 0.884 1.604 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.839 0.756 0.961 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.021 -0.471 -1.691 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.375 -1.028 -0.679 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.106 -2.173 -1.176 1.00 0.00 H new ATOM 368 N ASN A 29 7.288 -3.944 3.519 1.00 0.00 N ATOM 369 CA ASN A 29 7.484 -4.634 4.778 1.00 0.00 C ATOM 370 C ASN A 29 6.163 -5.333 5.024 1.00 0.00 C ATOM 371 O ASN A 29 5.189 -4.951 4.398 1.00 0.00 O ATOM 372 CB ASN A 29 7.746 -3.633 5.942 1.00 0.00 C ATOM 373 CG ASN A 29 8.922 -2.676 5.742 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.911 -2.991 5.086 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.833 -1.501 6.328 1.00 0.00 N ATOM 0 H ASN A 29 6.422 -3.406 3.487 1.00 0.00 H new ATOM 0 HA ASN A 29 8.341 -5.306 4.736 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.843 -3.042 6.099 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.917 -4.203 6.855 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.596 -0.829 6.242 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.001 -1.262 6.868 1.00 0.00 H new ATOM 382 N PRO A 30 6.065 -6.333 5.921 1.00 0.00 N ATOM 383 CA PRO A 30 4.794 -7.052 6.156 1.00 0.00 C ATOM 384 C PRO A 30 3.647 -6.103 6.545 1.00 0.00 C ATOM 385 O PRO A 30 2.495 -6.266 6.110 1.00 0.00 O ATOM 386 CB PRO A 30 5.128 -7.993 7.322 1.00 0.00 C ATOM 387 CG PRO A 30 6.601 -8.184 7.234 1.00 0.00 C ATOM 388 CD PRO A 30 7.155 -6.872 6.761 1.00 0.00 C ATOM 0 HA PRO A 30 4.446 -7.566 5.260 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.840 -7.557 8.279 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.598 -8.941 7.231 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.018 -8.458 8.203 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.851 -8.987 6.540 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.388 -6.209 7.594 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.075 -7.004 6.192 1.00 0.00 H new ATOM 396 N TYR A 31 3.966 -5.103 7.334 1.00 0.00 N ATOM 397 CA TYR A 31 2.963 -4.164 7.780 1.00 0.00 C ATOM 398 C TYR A 31 2.947 -2.934 6.882 1.00 0.00 C ATOM 399 O TYR A 31 1.926 -2.259 6.747 1.00 0.00 O ATOM 400 CB TYR A 31 3.248 -3.746 9.230 1.00 0.00 C ATOM 401 CG TYR A 31 3.353 -4.908 10.201 1.00 0.00 C ATOM 402 CD1 TYR A 31 2.241 -5.376 10.883 1.00 0.00 C ATOM 403 CD2 TYR A 31 4.570 -5.540 10.425 1.00 0.00 C ATOM 404 CE1 TYR A 31 2.340 -6.440 11.760 1.00 0.00 C ATOM 405 CE2 TYR A 31 4.677 -6.598 11.293 1.00 0.00 C ATOM 406 CZ TYR A 31 3.564 -7.047 11.959 1.00 0.00 C ATOM 407 OH TYR A 31 3.670 -8.109 12.829 1.00 0.00 O ATOM 0 H TYR A 31 4.908 -4.919 7.679 1.00 0.00 H new ATOM 0 HA TYR A 31 1.987 -4.646 7.729 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.178 -3.179 9.257 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.456 -3.076 9.566 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.283 -4.902 10.727 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.450 -5.191 9.905 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.466 -6.794 12.286 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.633 -7.075 11.451 1.00 0.00 H new ATOM 0 HH TYR A 31 4.599 -8.421 12.853 1.00 0.00 H new ATOM 417 N TYR A 32 4.057 -2.653 6.243 1.00 0.00 N ATOM 418 CA TYR A 32 4.130 -1.475 5.426 1.00 0.00 C ATOM 419 C TYR A 32 4.037 -1.796 3.942 1.00 0.00 C ATOM 420 O TYR A 32 4.957 -2.366 3.352 1.00 0.00 O ATOM 421 CB TYR A 32 5.397 -0.685 5.744 1.00 0.00 C ATOM 422 CG TYR A 32 5.490 0.644 5.048 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.556 1.636 5.301 1.00 0.00 C ATOM 424 CD2 TYR A 32 6.524 0.925 4.163 1.00 0.00 C ATOM 425 CE1 TYR A 32 4.643 2.862 4.697 1.00 0.00 C ATOM 426 CE2 TYR A 32 6.611 2.155 3.552 1.00 0.00 C ATOM 427 CZ TYR A 32 5.667 3.117 3.824 1.00 0.00 C ATOM 428 OH TYR A 32 5.759 4.349 3.240 1.00 0.00 O ATOM 0 H TYR A 32 4.907 -3.216 6.274 1.00 0.00 H new ATOM 0 HA TYR A 32 3.265 -0.856 5.665 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.449 -0.522 6.821 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.264 -1.286 5.471 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.745 1.439 5.987 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.267 0.170 3.953 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.908 3.624 4.908 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.416 2.363 2.863 1.00 0.00 H new ATOM 0 HH TYR A 32 6.670 4.694 3.347 1.00 0.00 H new ATOM 438 N SER A 33 2.983 -1.366 3.348 1.00 0.00 N ATOM 439 CA SER A 33 2.781 -1.513 1.944 1.00 0.00 C ATOM 440 C SER A 33 2.603 -0.117 1.396 1.00 0.00 C ATOM 441 O SER A 33 1.911 0.678 2.002 1.00 0.00 O ATOM 442 CB SER A 33 1.548 -2.387 1.703 1.00 0.00 C ATOM 443 OG SER A 33 1.686 -3.627 2.389 1.00 0.00 O ATOM 0 H SER A 33 2.219 -0.892 3.830 1.00 0.00 H new ATOM 0 HA SER A 33 3.619 -2.002 1.447 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.653 -1.869 2.048 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.422 -2.565 0.635 1.00 0.00 H new ATOM 0 HG SER A 33 0.974 -4.238 2.106 1.00 0.00 H new ATOM 449 N GLN A 34 3.223 0.183 0.297 1.00 0.00 N ATOM 450 CA GLN A 34 3.249 1.532 -0.219 1.00 0.00 C ATOM 451 C GLN A 34 2.824 1.607 -1.674 1.00 0.00 C ATOM 452 O GLN A 34 3.122 0.711 -2.464 1.00 0.00 O ATOM 453 CB GLN A 34 4.654 2.115 -0.011 1.00 0.00 C ATOM 454 CG GLN A 34 4.950 3.412 -0.743 1.00 0.00 C ATOM 455 CD GLN A 34 6.289 3.986 -0.361 1.00 0.00 C ATOM 456 OE1 GLN A 34 7.303 3.663 -0.945 1.00 0.00 O ATOM 457 NE2 GLN A 34 6.292 4.876 0.578 1.00 0.00 N ATOM 0 H GLN A 34 3.728 -0.495 -0.274 1.00 0.00 H new ATOM 0 HA GLN A 34 2.521 2.128 0.331 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.803 2.281 1.056 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.385 1.369 -0.323 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.926 3.234 -1.818 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.168 4.139 -0.522 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.422 5.124 1.048 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.165 5.330 0.848 1.00 0.00 H new ATOM 466 N CYS A 35 2.095 2.656 -1.999 1.00 0.00 N ATOM 467 CA CYS A 35 1.696 2.922 -3.360 1.00 0.00 C ATOM 468 C CYS A 35 2.843 3.544 -4.124 1.00 0.00 C ATOM 469 O CYS A 35 3.181 4.732 -3.926 1.00 0.00 O ATOM 470 CB CYS A 35 0.486 3.849 -3.413 1.00 0.00 C ATOM 471 SG CYS A 35 -0.986 3.186 -2.598 1.00 0.00 S ATOM 0 H CYS A 35 1.764 3.346 -1.324 1.00 0.00 H new ATOM 0 HA CYS A 35 1.421 1.972 -3.819 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.749 4.799 -2.948 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.248 4.059 -4.456 1.00 0.00 H new ATOM 476 N LEU A 36 3.457 2.744 -4.932 1.00 0.00 N ATOM 477 CA LEU A 36 4.535 3.143 -5.775 1.00 0.00 C ATOM 478 C LEU A 36 4.036 3.195 -7.182 1.00 0.00 C ATOM 479 O LEU A 36 3.812 2.127 -7.787 1.00 0.00 O ATOM 480 CB LEU A 36 5.721 2.187 -5.636 1.00 0.00 C ATOM 481 CG LEU A 36 6.456 2.249 -4.298 1.00 0.00 C ATOM 482 CD1 LEU A 36 7.489 1.145 -4.193 1.00 0.00 C ATOM 483 CD2 LEU A 36 7.128 3.601 -4.138 1.00 0.00 C ATOM 484 OXT LEU A 36 3.809 4.294 -7.677 1.00 0.00 O ATOM 0 H LEU A 36 3.213 1.758 -5.027 1.00 0.00 H new ATOM 0 HA LEU A 36 4.892 4.130 -5.481 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.365 1.168 -5.790 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.433 2.399 -6.433 1.00 0.00 H new ATOM 0 HG LEU A 36 5.725 2.111 -3.501 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.997 1.213 -3.231 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.996 0.176 -4.276 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.218 1.251 -4.997 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.650 3.637 -3.182 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.843 3.750 -4.947 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.374 4.388 -4.170 1.00 0.00 H new