USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 226 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 TYR OH : rot 180:sc= -0.143 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.0332 K(o=-0.11,f=-1.7!) USER MOD Set 2.1: A 24 THR OG1 : rot -24:sc= 1.39 USER MOD Set 2.2: A 26 GLN : amide:sc= 1.12 K(o=2.5,f=0.12) USER MOD Single : A 2 GLN : amide:sc= -1.09 K(o=-1.1,f=-3.1!) USER MOD Single : A 3 SER OG : rot 180:sc= 0.0135 USER MOD Single : A 4 HIS : no HD1:sc= -2.21! C(o=-2.2!,f=-2!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.896 K(o=0.9,f=-0.71) USER MOD Single : A 13 TYR OH : rot 176:sc= 0.305 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0552 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -33:sc= 0.253 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 155:sc=0.000669 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -4.557 -5.226 3.719 1.00 0.00 N ATOM 18 CA GLN A 2 -4.295 -3.833 3.977 1.00 0.00 C ATOM 19 C GLN A 2 -5.379 -2.940 3.314 1.00 0.00 C ATOM 20 O GLN A 2 -5.780 -3.160 2.157 1.00 0.00 O ATOM 21 CB GLN A 2 -2.845 -3.491 3.548 1.00 0.00 C ATOM 22 CG GLN A 2 -2.183 -2.368 4.369 1.00 0.00 C ATOM 23 CD GLN A 2 -2.718 -0.984 4.085 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.781 -0.135 4.965 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.044 -0.724 2.863 1.00 0.00 N ATOM 0 HA GLN A 2 -4.362 -3.626 5.045 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.234 -4.390 3.628 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.849 -3.201 2.497 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.315 -2.584 5.429 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.111 -2.376 4.173 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.981 -1.453 2.152 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.365 0.210 2.608 1.00 0.00 H new ATOM 34 N SER A 3 -5.842 -1.976 4.086 1.00 0.00 N ATOM 35 CA SER A 3 -6.946 -1.072 3.766 1.00 0.00 C ATOM 36 C SER A 3 -6.719 -0.180 2.511 1.00 0.00 C ATOM 37 O SER A 3 -5.583 0.139 2.120 1.00 0.00 O ATOM 38 CB SER A 3 -7.166 -0.182 4.984 1.00 0.00 C ATOM 39 OG SER A 3 -7.233 -0.969 6.171 1.00 0.00 O ATOM 0 H SER A 3 -5.441 -1.787 5.005 1.00 0.00 H new ATOM 0 HA SER A 3 -7.812 -1.689 3.524 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.354 0.541 5.065 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.088 0.386 4.865 1.00 0.00 H new ATOM 0 HG SER A 3 -7.373 -0.383 6.944 1.00 0.00 H new ATOM 45 N HIS A 4 -7.823 0.250 1.920 1.00 0.00 N ATOM 46 CA HIS A 4 -7.826 1.125 0.765 1.00 0.00 C ATOM 47 C HIS A 4 -7.306 2.482 1.217 1.00 0.00 C ATOM 48 O HIS A 4 -7.711 2.971 2.262 1.00 0.00 O ATOM 49 CB HIS A 4 -9.264 1.253 0.224 1.00 0.00 C ATOM 50 CG HIS A 4 -9.393 1.878 -1.144 1.00 0.00 C ATOM 51 ND1 HIS A 4 -10.594 2.227 -1.692 1.00 0.00 N ATOM 52 CD2 HIS A 4 -8.477 2.103 -2.104 1.00 0.00 C ATOM 53 CE1 HIS A 4 -10.410 2.629 -2.935 1.00 0.00 C ATOM 54 NE2 HIS A 4 -9.126 2.559 -3.208 1.00 0.00 N ATOM 0 H HIS A 4 -8.758 -0.006 2.238 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.195 0.728 -0.031 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.711 0.259 0.193 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.847 1.844 0.930 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.412 1.948 -2.013 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -11.183 2.959 -3.613 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.691 2.805 -4.097 1.00 0.00 H new ATOM 63 N TYR A 5 -6.377 3.042 0.450 1.00 0.00 N ATOM 64 CA TYR A 5 -5.711 4.318 0.760 1.00 0.00 C ATOM 65 C TYR A 5 -4.687 4.194 1.880 1.00 0.00 C ATOM 66 O TYR A 5 -4.095 5.181 2.303 1.00 0.00 O ATOM 67 CB TYR A 5 -6.685 5.488 0.999 1.00 0.00 C ATOM 68 CG TYR A 5 -7.342 6.005 -0.258 1.00 0.00 C ATOM 69 CD1 TYR A 5 -8.596 5.569 -0.654 1.00 0.00 C ATOM 70 CD2 TYR A 5 -6.694 6.941 -1.050 1.00 0.00 C ATOM 71 CE1 TYR A 5 -9.184 6.057 -1.805 1.00 0.00 C ATOM 72 CE2 TYR A 5 -7.271 7.430 -2.196 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.514 6.987 -2.571 1.00 0.00 C ATOM 74 OH TYR A 5 -9.094 7.479 -3.720 1.00 0.00 O ATOM 0 H TYR A 5 -6.055 2.621 -0.421 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.162 4.570 -0.147 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.459 5.167 1.696 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.145 6.305 1.477 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.120 4.839 -0.056 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.715 7.293 -0.759 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.163 5.712 -2.103 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.749 8.159 -2.798 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.490 8.126 -4.140 1.00 0.00 H new ATOM 84 N GLY A 6 -4.431 2.987 2.302 1.00 0.00 N ATOM 85 CA GLY A 6 -3.427 2.776 3.296 1.00 0.00 C ATOM 86 C GLY A 6 -2.101 2.442 2.651 1.00 0.00 C ATOM 87 O GLY A 6 -2.067 2.054 1.461 1.00 0.00 O ATOM 0 H GLY A 6 -4.901 2.144 1.974 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.323 3.670 3.911 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.729 1.966 3.959 1.00 0.00 H new ATOM 91 N GLN A 7 -1.026 2.607 3.398 1.00 0.00 N ATOM 92 CA GLN A 7 0.312 2.269 2.936 1.00 0.00 C ATOM 93 C GLN A 7 0.466 0.755 2.898 1.00 0.00 C ATOM 94 O GLN A 7 0.439 0.093 3.930 1.00 0.00 O ATOM 95 CB GLN A 7 1.371 2.918 3.832 1.00 0.00 C ATOM 96 CG GLN A 7 2.828 2.617 3.461 1.00 0.00 C ATOM 97 CD GLN A 7 3.791 3.359 4.377 1.00 0.00 C ATOM 98 OE1 GLN A 7 3.480 3.609 5.533 1.00 0.00 O ATOM 99 NE2 GLN A 7 4.944 3.732 3.883 1.00 0.00 N ATOM 0 H GLN A 7 -1.054 2.981 4.347 1.00 0.00 H new ATOM 0 HA GLN A 7 0.458 2.658 1.928 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.226 3.998 3.812 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.202 2.593 4.858 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.010 1.544 3.529 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.010 2.906 2.426 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.180 3.511 2.915 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.607 4.243 4.465 1.00 0.00 H new ATOM 108 N CYS A 8 0.609 0.233 1.711 1.00 0.00 N ATOM 109 CA CYS A 8 0.647 -1.200 1.491 1.00 0.00 C ATOM 110 C CYS A 8 2.022 -1.814 1.601 1.00 0.00 C ATOM 111 O CYS A 8 2.156 -2.891 2.123 1.00 0.00 O ATOM 112 CB CYS A 8 0.046 -1.531 0.144 1.00 0.00 C ATOM 113 SG CYS A 8 0.717 -0.529 -1.224 1.00 0.00 S ATOM 0 H CYS A 8 0.704 0.787 0.860 1.00 0.00 H new ATOM 0 HA CYS A 8 0.058 -1.638 2.297 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.218 -2.586 -0.071 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.033 -1.387 0.192 1.00 0.00 H new ATOM 118 N GLY A 9 3.045 -1.156 1.126 1.00 0.00 N ATOM 119 CA GLY A 9 4.321 -1.820 1.148 1.00 0.00 C ATOM 120 C GLY A 9 5.401 -1.056 0.494 1.00 0.00 C ATOM 121 O GLY A 9 5.804 -1.372 -0.623 1.00 0.00 O ATOM 0 H GLY A 9 3.029 -0.213 0.739 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.601 -2.014 2.183 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.225 -2.788 0.657 1.00 0.00 H new ATOM 125 N GLY A 10 5.855 -0.053 1.163 1.00 0.00 N ATOM 126 CA GLY A 10 6.961 0.700 0.681 1.00 0.00 C ATOM 127 C GLY A 10 8.141 0.436 1.559 1.00 0.00 C ATOM 128 O GLY A 10 7.989 -0.218 2.602 1.00 0.00 O ATOM 0 H GLY A 10 5.474 0.267 2.053 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.187 0.422 -0.349 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.722 1.763 0.679 1.00 0.00 H new ATOM 132 N ILE A 11 9.293 0.921 1.168 1.00 0.00 N ATOM 133 CA ILE A 11 10.503 0.768 1.956 1.00 0.00 C ATOM 134 C ILE A 11 10.295 1.409 3.327 1.00 0.00 C ATOM 135 O ILE A 11 9.924 2.574 3.424 1.00 0.00 O ATOM 136 CB ILE A 11 11.717 1.418 1.243 1.00 0.00 C ATOM 137 CG1 ILE A 11 11.951 0.747 -0.117 1.00 0.00 C ATOM 138 CG2 ILE A 11 12.973 1.338 2.111 1.00 0.00 C ATOM 139 CD1 ILE A 11 13.075 1.355 -0.923 1.00 0.00 C ATOM 0 H ILE A 11 9.424 1.434 0.296 1.00 0.00 H new ATOM 0 HA ILE A 11 10.713 -0.295 2.074 1.00 0.00 H new ATOM 0 HB ILE A 11 11.495 2.473 1.079 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.165 -0.310 0.044 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.031 0.801 -0.699 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.808 1.801 1.586 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.800 1.862 3.051 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.208 0.293 2.316 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.174 0.823 -1.869 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.856 2.405 -1.118 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.007 1.277 -0.364 1.00 0.00 H new ATOM 151 N GLY A 12 10.471 0.634 4.364 1.00 0.00 N ATOM 152 CA GLY A 12 10.251 1.138 5.693 1.00 0.00 C ATOM 153 C GLY A 12 9.037 0.498 6.313 1.00 0.00 C ATOM 154 O GLY A 12 8.949 0.346 7.533 1.00 0.00 O ATOM 0 H GLY A 12 10.764 -0.342 4.315 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.127 0.941 6.311 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.121 2.220 5.660 1.00 0.00 H new ATOM 158 N TYR A 13 8.123 0.072 5.476 1.00 0.00 N ATOM 159 CA TYR A 13 6.909 -0.568 5.917 1.00 0.00 C ATOM 160 C TYR A 13 7.043 -2.066 5.721 1.00 0.00 C ATOM 161 O TYR A 13 7.763 -2.515 4.819 1.00 0.00 O ATOM 162 CB TYR A 13 5.691 -0.023 5.126 1.00 0.00 C ATOM 163 CG TYR A 13 4.346 -0.652 5.495 1.00 0.00 C ATOM 164 CD1 TYR A 13 3.567 -0.139 6.516 1.00 0.00 C ATOM 165 CD2 TYR A 13 3.870 -1.759 4.813 1.00 0.00 C ATOM 166 CE1 TYR A 13 2.351 -0.717 6.845 1.00 0.00 C ATOM 167 CE2 TYR A 13 2.668 -2.337 5.132 1.00 0.00 C ATOM 168 CZ TYR A 13 1.911 -1.821 6.144 1.00 0.00 C ATOM 169 OH TYR A 13 0.692 -2.399 6.441 1.00 0.00 O ATOM 0 H TYR A 13 8.202 0.160 4.463 1.00 0.00 H new ATOM 0 HA TYR A 13 6.747 -0.353 6.973 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.627 1.054 5.284 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.868 -0.179 4.062 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.911 0.725 7.065 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.459 -2.177 4.011 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.752 -0.306 7.644 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.321 -3.200 4.583 1.00 0.00 H new ATOM 0 HH TYR A 13 0.511 -3.125 5.808 1.00 0.00 H new ATOM 179 N SER A 14 6.411 -2.829 6.580 1.00 0.00 N ATOM 180 CA SER A 14 6.374 -4.262 6.455 1.00 0.00 C ATOM 181 C SER A 14 5.200 -4.837 7.225 1.00 0.00 C ATOM 182 O SER A 14 4.678 -4.190 8.154 1.00 0.00 O ATOM 183 CB SER A 14 7.721 -4.880 6.847 1.00 0.00 C ATOM 184 OG SER A 14 8.218 -4.356 8.110 1.00 0.00 O ATOM 0 H SER A 14 5.906 -2.469 7.389 1.00 0.00 H new ATOM 0 HA SER A 14 6.213 -4.525 5.409 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.615 -5.962 6.921 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.451 -4.684 6.062 1.00 0.00 H new ATOM 0 HG SER A 14 9.077 -4.777 8.324 1.00 0.00 H new ATOM 189 N GLY A 15 4.759 -6.004 6.833 1.00 0.00 N ATOM 190 CA GLY A 15 3.613 -6.623 7.455 1.00 0.00 C ATOM 191 C GLY A 15 2.550 -6.925 6.417 1.00 0.00 C ATOM 192 O GLY A 15 2.833 -7.629 5.438 1.00 0.00 O ATOM 0 H GLY A 15 5.178 -6.550 6.080 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.915 -7.543 7.955 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.206 -5.963 8.221 1.00 0.00 H new ATOM 196 N PRO A 16 1.324 -6.395 6.564 1.00 0.00 N ATOM 197 CA PRO A 16 0.282 -6.592 5.581 1.00 0.00 C ATOM 198 C PRO A 16 0.561 -5.740 4.357 1.00 0.00 C ATOM 199 O PRO A 16 0.379 -4.522 4.385 1.00 0.00 O ATOM 200 CB PRO A 16 -1.012 -6.125 6.276 1.00 0.00 C ATOM 201 CG PRO A 16 -0.620 -5.765 7.674 1.00 0.00 C ATOM 202 CD PRO A 16 0.866 -5.560 7.673 1.00 0.00 C ATOM 0 HA PRO A 16 0.215 -7.627 5.246 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.446 -5.269 5.759 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.764 -6.914 6.272 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.134 -4.860 7.998 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -0.900 -6.557 8.369 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.127 -4.513 7.521 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.314 -5.866 8.618 1.00 0.00 H new ATOM 210 N THR A 17 1.087 -6.365 3.341 1.00 0.00 N ATOM 211 CA THR A 17 1.438 -5.702 2.123 1.00 0.00 C ATOM 212 C THR A 17 0.379 -5.888 1.056 1.00 0.00 C ATOM 213 O THR A 17 0.296 -5.118 0.084 1.00 0.00 O ATOM 214 CB THR A 17 2.786 -6.229 1.630 1.00 0.00 C ATOM 215 OG1 THR A 17 2.796 -7.671 1.725 1.00 0.00 O ATOM 216 CG2 THR A 17 3.922 -5.651 2.455 1.00 0.00 C ATOM 0 H THR A 17 1.286 -7.365 3.339 1.00 0.00 H new ATOM 0 HA THR A 17 1.510 -4.633 2.324 1.00 0.00 H new ATOM 0 HB THR A 17 2.927 -5.926 0.593 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.658 -8.014 1.408 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.872 -6.039 2.088 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.917 -4.564 2.371 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.794 -5.934 3.500 1.00 0.00 H new ATOM 224 N VAL A 18 -0.422 -6.901 1.233 1.00 0.00 N ATOM 225 CA VAL A 18 -1.457 -7.218 0.297 1.00 0.00 C ATOM 226 C VAL A 18 -2.708 -6.440 0.633 1.00 0.00 C ATOM 227 O VAL A 18 -3.211 -6.508 1.761 1.00 0.00 O ATOM 228 CB VAL A 18 -1.748 -8.731 0.289 1.00 0.00 C ATOM 229 CG1 VAL A 18 -2.813 -9.085 -0.736 1.00 0.00 C ATOM 230 CG2 VAL A 18 -0.475 -9.491 0.005 1.00 0.00 C ATOM 0 H VAL A 18 -0.373 -7.531 2.034 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.121 -6.937 -0.701 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.128 -9.012 1.271 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.994 -10.160 -0.716 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.736 -8.557 -0.499 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.473 -8.793 -1.730 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.683 -10.561 -0.000 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.083 -9.193 -0.967 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.262 -9.269 0.777 1.00 0.00 H new ATOM 240 N CYS A 19 -3.189 -5.716 -0.328 1.00 0.00 N ATOM 241 CA CYS A 19 -4.350 -4.882 -0.186 1.00 0.00 C ATOM 242 C CYS A 19 -5.620 -5.716 -0.270 1.00 0.00 C ATOM 243 O CYS A 19 -5.574 -6.908 -0.629 1.00 0.00 O ATOM 244 CB CYS A 19 -4.340 -3.833 -1.292 1.00 0.00 C ATOM 245 SG CYS A 19 -2.799 -2.877 -1.371 1.00 0.00 S ATOM 0 H CYS A 19 -2.777 -5.685 -1.260 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.328 -4.394 0.788 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.502 -4.326 -2.251 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.175 -3.149 -1.140 1.00 0.00 H new ATOM 250 N ALA A 20 -6.735 -5.119 0.101 1.00 0.00 N ATOM 251 CA ALA A 20 -8.025 -5.769 0.001 1.00 0.00 C ATOM 252 C ALA A 20 -8.376 -5.981 -1.473 1.00 0.00 C ATOM 253 O ALA A 20 -7.946 -5.194 -2.331 1.00 0.00 O ATOM 254 CB ALA A 20 -9.090 -4.932 0.697 1.00 0.00 C ATOM 0 H ALA A 20 -6.772 -4.172 0.479 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.982 -6.740 0.495 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.056 -5.431 0.615 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.830 -4.814 1.749 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.147 -3.951 0.226 1.00 0.00 H new ATOM 260 N SER A 21 -9.106 -7.039 -1.769 1.00 0.00 N ATOM 261 CA SER A 21 -9.499 -7.354 -3.128 1.00 0.00 C ATOM 262 C SER A 21 -10.208 -6.163 -3.776 1.00 0.00 C ATOM 263 O SER A 21 -11.179 -5.621 -3.227 1.00 0.00 O ATOM 264 CB SER A 21 -10.397 -8.584 -3.126 1.00 0.00 C ATOM 265 OG SER A 21 -9.754 -9.662 -2.455 1.00 0.00 O ATOM 0 H SER A 21 -9.443 -7.704 -1.073 1.00 0.00 H new ATOM 0 HA SER A 21 -8.607 -7.569 -3.716 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.342 -8.352 -2.635 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.633 -8.873 -4.150 1.00 0.00 H new ATOM 0 HG SER A 21 -10.341 -10.446 -2.459 1.00 0.00 H new ATOM 271 N GLY A 22 -9.683 -5.726 -4.883 1.00 0.00 N ATOM 272 CA GLY A 22 -10.238 -4.603 -5.581 1.00 0.00 C ATOM 273 C GLY A 22 -9.334 -3.406 -5.498 1.00 0.00 C ATOM 274 O GLY A 22 -9.492 -2.433 -6.245 1.00 0.00 O ATOM 0 H GLY A 22 -8.861 -6.136 -5.326 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.401 -4.866 -6.626 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.212 -4.355 -5.159 1.00 0.00 H new ATOM 278 N THR A 23 -8.380 -3.464 -4.595 1.00 0.00 N ATOM 279 CA THR A 23 -7.440 -2.395 -4.442 1.00 0.00 C ATOM 280 C THR A 23 -6.048 -2.907 -4.760 1.00 0.00 C ATOM 281 O THR A 23 -5.718 -4.064 -4.460 1.00 0.00 O ATOM 282 CB THR A 23 -7.507 -1.745 -3.029 1.00 0.00 C ATOM 283 OG1 THR A 23 -7.185 -2.687 -2.000 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.903 -1.224 -2.769 1.00 0.00 C ATOM 0 H THR A 23 -8.241 -4.247 -3.957 1.00 0.00 H new ATOM 0 HA THR A 23 -7.699 -1.603 -5.144 1.00 0.00 H new ATOM 0 HB THR A 23 -6.780 -0.933 -3.010 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.496 -3.578 -2.263 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.943 -0.770 -1.779 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.159 -0.477 -3.521 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.614 -2.048 -2.820 1.00 0.00 H new ATOM 292 N THR A 24 -5.267 -2.092 -5.391 1.00 0.00 N ATOM 293 CA THR A 24 -3.961 -2.485 -5.830 1.00 0.00 C ATOM 294 C THR A 24 -2.878 -1.682 -5.120 1.00 0.00 C ATOM 295 O THR A 24 -3.050 -0.493 -4.875 1.00 0.00 O ATOM 296 CB THR A 24 -3.854 -2.305 -7.362 1.00 0.00 C ATOM 297 OG1 THR A 24 -4.271 -0.969 -7.742 1.00 0.00 O ATOM 298 CG2 THR A 24 -4.720 -3.331 -8.087 1.00 0.00 C ATOM 0 H THR A 24 -5.515 -1.129 -5.619 1.00 0.00 H new ATOM 0 HA THR A 24 -3.810 -3.535 -5.580 1.00 0.00 H new ATOM 0 HB THR A 24 -2.813 -2.454 -7.648 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.872 -0.607 -7.058 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.630 -3.187 -9.164 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.388 -4.336 -7.827 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.761 -3.204 -7.789 1.00 0.00 H new ATOM 306 N CYS A 25 -1.784 -2.324 -4.775 1.00 0.00 N ATOM 307 CA CYS A 25 -0.692 -1.644 -4.109 1.00 0.00 C ATOM 308 C CYS A 25 0.127 -0.910 -5.139 1.00 0.00 C ATOM 309 O CYS A 25 0.883 -1.515 -5.900 1.00 0.00 O ATOM 310 CB CYS A 25 0.191 -2.638 -3.332 1.00 0.00 C ATOM 311 SG CYS A 25 1.597 -1.878 -2.441 1.00 0.00 S ATOM 0 H CYS A 25 -1.625 -3.317 -4.944 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.102 -0.936 -3.389 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.432 -3.171 -2.613 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.579 -3.380 -4.030 1.00 0.00 H new ATOM 316 N GLN A 26 -0.064 0.376 -5.215 1.00 0.00 N ATOM 317 CA GLN A 26 0.641 1.158 -6.169 1.00 0.00 C ATOM 318 C GLN A 26 1.739 1.962 -5.504 1.00 0.00 C ATOM 319 O GLN A 26 1.493 2.761 -4.575 1.00 0.00 O ATOM 320 CB GLN A 26 -0.322 2.010 -7.001 1.00 0.00 C ATOM 321 CG GLN A 26 -1.286 1.147 -7.823 1.00 0.00 C ATOM 322 CD GLN A 26 -2.231 1.930 -8.713 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.913 3.029 -9.183 1.00 0.00 O ATOM 324 NE2 GLN A 26 -3.394 1.375 -8.963 1.00 0.00 N ATOM 0 H GLN A 26 -0.707 0.900 -4.621 1.00 0.00 H new ATOM 0 HA GLN A 26 1.138 0.491 -6.874 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.893 2.662 -6.340 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.249 2.654 -7.670 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.704 0.466 -8.444 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.875 0.533 -7.141 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.623 0.467 -8.559 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.068 1.852 -9.562 1.00 0.00 H new ATOM 333 N VAL A 27 2.948 1.696 -5.937 1.00 0.00 N ATOM 334 CA VAL A 27 4.137 2.341 -5.436 1.00 0.00 C ATOM 335 C VAL A 27 4.221 3.739 -6.010 1.00 0.00 C ATOM 336 O VAL A 27 4.484 3.918 -7.201 1.00 0.00 O ATOM 337 CB VAL A 27 5.415 1.530 -5.819 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.685 2.204 -5.318 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.329 0.116 -5.278 1.00 0.00 C ATOM 0 H VAL A 27 3.136 1.008 -6.666 1.00 0.00 H new ATOM 0 HA VAL A 27 4.081 2.389 -4.348 1.00 0.00 H new ATOM 0 HB VAL A 27 5.463 1.495 -6.907 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.551 1.608 -5.605 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.767 3.198 -5.757 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.647 2.289 -4.232 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.228 -0.435 -5.554 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.242 0.147 -4.192 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.455 -0.382 -5.698 1.00 0.00 H new ATOM 349 N LEU A 28 3.963 4.716 -5.183 1.00 0.00 N ATOM 350 CA LEU A 28 3.984 6.092 -5.611 1.00 0.00 C ATOM 351 C LEU A 28 5.376 6.655 -5.389 1.00 0.00 C ATOM 352 O LEU A 28 5.954 7.311 -6.259 1.00 0.00 O ATOM 353 CB LEU A 28 2.926 6.901 -4.852 1.00 0.00 C ATOM 354 CG LEU A 28 1.479 6.378 -4.946 1.00 0.00 C ATOM 355 CD1 LEU A 28 0.520 7.307 -4.223 1.00 0.00 C ATOM 356 CD2 LEU A 28 1.054 6.193 -6.396 1.00 0.00 C ATOM 0 H LEU A 28 3.733 4.584 -4.198 1.00 0.00 H new ATOM 0 HA LEU A 28 3.744 6.155 -6.672 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.210 6.937 -3.800 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.946 7.926 -5.223 1.00 0.00 H new ATOM 0 HG LEU A 28 1.446 5.404 -4.458 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.495 6.917 -4.303 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.801 7.374 -3.172 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.564 8.298 -4.674 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.029 5.823 -6.430 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.113 7.149 -6.917 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.715 5.474 -6.880 1.00 0.00 H new ATOM 368 N ASN A 29 5.922 6.355 -4.245 1.00 0.00 N ATOM 369 CA ASN A 29 7.277 6.736 -3.879 1.00 0.00 C ATOM 370 C ASN A 29 7.939 5.460 -3.432 1.00 0.00 C ATOM 371 O ASN A 29 7.230 4.490 -3.197 1.00 0.00 O ATOM 372 CB ASN A 29 7.306 7.736 -2.698 1.00 0.00 C ATOM 373 CG ASN A 29 6.619 9.062 -2.939 1.00 0.00 C ATOM 374 OD1 ASN A 29 6.515 9.546 -4.073 1.00 0.00 O ATOM 375 ND2 ASN A 29 6.190 9.679 -1.874 1.00 0.00 N ATOM 0 H ASN A 29 5.437 5.828 -3.519 1.00 0.00 H new ATOM 0 HA ASN A 29 7.771 7.219 -4.722 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.843 7.261 -1.833 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.346 7.930 -2.437 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.750 10.595 -1.958 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.295 9.246 -0.957 1.00 0.00 H new ATOM 382 N PRO A 30 9.280 5.403 -3.286 1.00 0.00 N ATOM 383 CA PRO A 30 9.954 4.182 -2.828 1.00 0.00 C ATOM 384 C PRO A 30 9.427 3.714 -1.468 1.00 0.00 C ATOM 385 O PRO A 30 9.328 2.507 -1.205 1.00 0.00 O ATOM 386 CB PRO A 30 11.423 4.605 -2.710 1.00 0.00 C ATOM 387 CG PRO A 30 11.558 5.738 -3.660 1.00 0.00 C ATOM 388 CD PRO A 30 10.255 6.478 -3.591 1.00 0.00 C ATOM 0 HA PRO A 30 9.793 3.346 -3.508 1.00 0.00 H new ATOM 0 HB2 PRO A 30 11.669 4.908 -1.692 1.00 0.00 H new ATOM 0 HB3 PRO A 30 12.094 3.786 -2.970 1.00 0.00 H new ATOM 0 HG2 PRO A 30 12.391 6.384 -3.384 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.753 5.381 -4.671 1.00 0.00 H new ATOM 0 HD2 PRO A 30 10.266 7.245 -2.817 1.00 0.00 H new ATOM 0 HD3 PRO A 30 10.024 6.978 -4.532 1.00 0.00 H new ATOM 396 N TYR A 31 9.057 4.665 -0.616 1.00 0.00 N ATOM 397 CA TYR A 31 8.584 4.311 0.705 1.00 0.00 C ATOM 398 C TYR A 31 7.059 4.406 0.755 1.00 0.00 C ATOM 399 O TYR A 31 6.400 3.678 1.503 1.00 0.00 O ATOM 400 CB TYR A 31 9.165 5.310 1.728 1.00 0.00 C ATOM 401 CG TYR A 31 10.629 5.642 1.501 1.00 0.00 C ATOM 402 CD1 TYR A 31 10.996 6.777 0.781 1.00 0.00 C ATOM 403 CD2 TYR A 31 11.631 4.823 1.972 1.00 0.00 C ATOM 404 CE1 TYR A 31 12.317 7.072 0.544 1.00 0.00 C ATOM 405 CE2 TYR A 31 12.956 5.115 1.743 1.00 0.00 C ATOM 406 CZ TYR A 31 13.293 6.236 1.026 1.00 0.00 C ATOM 407 OH TYR A 31 14.614 6.522 0.782 1.00 0.00 O ATOM 0 H TYR A 31 9.077 5.665 -0.816 1.00 0.00 H new ATOM 0 HA TYR A 31 8.898 3.293 0.937 1.00 0.00 H new ATOM 0 HB2 TYR A 31 8.584 6.231 1.692 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.047 4.898 2.730 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.229 7.436 0.403 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.372 3.936 2.531 1.00 0.00 H new ATOM 0 HE1 TYR A 31 12.585 7.955 -0.017 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.728 4.464 2.126 1.00 0.00 H new ATOM 0 HH TYR A 31 15.179 5.834 1.192 1.00 0.00 H new ATOM 417 N TYR A 32 6.491 5.259 -0.071 1.00 0.00 N ATOM 418 CA TYR A 32 5.062 5.409 -0.084 1.00 0.00 C ATOM 419 C TYR A 32 4.406 4.542 -1.143 1.00 0.00 C ATOM 420 O TYR A 32 4.585 4.754 -2.343 1.00 0.00 O ATOM 421 CB TYR A 32 4.632 6.868 -0.221 1.00 0.00 C ATOM 422 CG TYR A 32 3.190 7.093 0.152 1.00 0.00 C ATOM 423 CD1 TYR A 32 2.238 7.450 -0.793 1.00 0.00 C ATOM 424 CD2 TYR A 32 2.781 6.933 1.469 1.00 0.00 C ATOM 425 CE1 TYR A 32 0.921 7.648 -0.426 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.475 7.126 1.838 1.00 0.00 C ATOM 427 CZ TYR A 32 0.550 7.482 0.893 1.00 0.00 C ATOM 428 OH TYR A 32 -0.752 7.674 1.265 1.00 0.00 O ATOM 0 H TYR A 32 6.994 5.850 -0.733 1.00 0.00 H new ATOM 0 HA TYR A 32 4.712 5.060 0.887 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.266 7.489 0.411 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.791 7.193 -1.249 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.530 7.574 -1.825 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.506 6.651 2.218 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.187 7.931 -1.166 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.177 6.998 2.868 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.844 7.516 2.228 1.00 0.00 H new ATOM 438 N SER A 33 3.642 3.613 -0.719 1.00 0.00 N ATOM 439 CA SER A 33 2.891 2.787 -1.606 1.00 0.00 C ATOM 440 C SER A 33 1.503 2.729 -1.037 1.00 0.00 C ATOM 441 O SER A 33 1.352 2.498 0.156 1.00 0.00 O ATOM 442 CB SER A 33 3.526 1.403 -1.677 1.00 0.00 C ATOM 443 OG SER A 33 4.896 1.503 -2.025 1.00 0.00 O ATOM 0 H SER A 33 3.512 3.393 0.268 1.00 0.00 H new ATOM 0 HA SER A 33 2.871 3.178 -2.623 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.425 0.900 -0.715 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.001 0.793 -2.412 1.00 0.00 H new ATOM 0 HG SER A 33 5.377 0.718 -1.690 1.00 0.00 H new ATOM 449 N GLN A 34 0.516 2.968 -1.840 1.00 0.00 N ATOM 450 CA GLN A 34 -0.838 3.057 -1.353 1.00 0.00 C ATOM 451 C GLN A 34 -1.755 2.130 -2.126 1.00 0.00 C ATOM 452 O GLN A 34 -1.585 1.952 -3.334 1.00 0.00 O ATOM 453 CB GLN A 34 -1.302 4.527 -1.417 1.00 0.00 C ATOM 454 CG GLN A 34 -2.774 4.761 -1.127 1.00 0.00 C ATOM 455 CD GLN A 34 -3.122 6.233 -1.029 1.00 0.00 C ATOM 456 OE1 GLN A 34 -3.405 6.881 -2.021 1.00 0.00 O ATOM 457 NE2 GLN A 34 -3.193 6.747 0.172 1.00 0.00 N ATOM 0 H GLN A 34 0.616 3.107 -2.845 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.877 2.730 -0.314 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.713 5.107 -0.707 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.079 4.917 -2.410 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.373 4.301 -1.913 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -3.040 4.266 -0.193 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.950 6.180 0.984 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.492 7.714 0.296 1.00 0.00 H new ATOM 466 N CYS A 35 -2.670 1.491 -1.422 1.00 0.00 N ATOM 467 CA CYS A 35 -3.642 0.643 -2.049 1.00 0.00 C ATOM 468 C CYS A 35 -4.701 1.491 -2.704 1.00 0.00 C ATOM 469 O CYS A 35 -5.470 2.179 -2.017 1.00 0.00 O ATOM 470 CB CYS A 35 -4.296 -0.283 -1.038 1.00 0.00 C ATOM 471 SG CYS A 35 -3.146 -1.329 -0.121 1.00 0.00 S ATOM 0 H CYS A 35 -2.753 1.550 -0.407 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.132 0.034 -2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.864 0.319 -0.328 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.010 -0.921 -1.558 1.00 0.00 H new ATOM 476 N LEU A 36 -4.715 1.472 -3.991 1.00 0.00 N ATOM 477 CA LEU A 36 -5.664 2.188 -4.781 1.00 0.00 C ATOM 478 C LEU A 36 -6.604 1.185 -5.394 1.00 0.00 C ATOM 479 O LEU A 36 -6.133 0.331 -6.185 1.00 0.00 O ATOM 480 CB LEU A 36 -4.950 3.025 -5.852 1.00 0.00 C ATOM 481 CG LEU A 36 -4.021 4.132 -5.316 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.289 4.820 -6.452 1.00 0.00 C ATOM 483 CD2 LEU A 36 -4.812 5.152 -4.510 1.00 0.00 C ATOM 484 OXT LEU A 36 -7.793 1.195 -5.048 1.00 0.00 O ATOM 0 H LEU A 36 -4.044 0.940 -4.545 1.00 0.00 H new ATOM 0 HA LEU A 36 -6.230 2.886 -4.164 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.364 2.355 -6.481 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.703 3.485 -6.492 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.284 3.665 -4.663 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.640 5.597 -6.049 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.688 4.089 -6.993 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.013 5.269 -7.132 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.138 5.925 -4.140 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.573 5.607 -5.145 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.292 4.656 -3.667 1.00 0.00 H new