USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, 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 4 HIS : no HE2:sc= -5.66 X(o=-5.7,f=-5.6!) USER MOD Set 1.2: A 5 TYR OH : rot 180:sc=-0.00144 USER MOD Set 2.1: A 2 GLN : amide:sc= 1.73 X(o=2.9,f=2.4) USER MOD Set 2.2: A 13 TYR OH : rot 10:sc= 1.13 USER MOD Single : A 7 GLN : amide:sc= -0.958 X(o=-0.96,f=-0.92) 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 USER MOD Single : A 23 THR OG1 : rot -14:sc= -2.27! USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0326 USER MOD Single : A 26 GLN : amide:sc= -1.72 K(o=-1.7,f=-0.16) USER MOD Single : A 29 ASN : amide:sc= -0.0799 X(o=-0.08,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 88:sc= -1.1 USER MOD Single : A 34 GLN : amide:sc= -0.113 X(o=-0.11,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 15 N GLN A 2 -7.051 3.818 -0.642 1.00 0.00 N ATOM 16 CA GLN A 2 -6.991 3.645 -2.096 1.00 0.00 C ATOM 17 C GLN A 2 -7.548 2.293 -2.544 1.00 0.00 C ATOM 18 O GLN A 2 -8.695 1.957 -2.311 1.00 0.00 O ATOM 19 CB GLN A 2 -5.541 3.787 -2.602 1.00 0.00 C ATOM 20 CG GLN A 2 -4.554 2.827 -1.905 1.00 0.00 C ATOM 21 CD GLN A 2 -3.397 3.633 -1.388 1.00 0.00 C ATOM 22 OE1 GLN A 2 -2.422 3.841 -2.113 1.00 0.00 O ATOM 23 NE2 GLN A 2 -3.555 4.150 -0.153 1.00 0.00 N ATOM 0 HA GLN A 2 -7.613 4.429 -2.528 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -5.519 3.603 -3.676 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.209 4.814 -2.448 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.048 2.303 -1.086 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.205 2.068 -2.605 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.392 3.932 0.388 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.838 4.760 0.240 1.00 0.00 H new ATOM 32 N SER A 3 -6.748 1.451 -3.200 1.00 0.00 N ATOM 33 CA SER A 3 -7.212 0.256 -3.865 1.00 0.00 C ATOM 34 C SER A 3 -6.497 -0.960 -3.344 1.00 0.00 C ATOM 35 O SER A 3 -5.605 -0.895 -2.503 1.00 0.00 O ATOM 36 CB SER A 3 -6.966 0.312 -5.394 1.00 0.00 C ATOM 0 H SER A 3 -5.741 1.593 -3.279 1.00 0.00 H new ATOM 0 HA SER A 3 -8.282 0.194 -3.664 1.00 0.00 H new ATOM 41 N HIS A 4 -6.873 -2.131 -3.886 1.00 0.00 N ATOM 42 CA HIS A 4 -6.166 -3.374 -3.659 1.00 0.00 C ATOM 43 C HIS A 4 -4.892 -3.377 -4.472 1.00 0.00 C ATOM 44 O HIS A 4 -4.904 -2.935 -5.615 1.00 0.00 O ATOM 45 CB HIS A 4 -7.033 -4.570 -4.121 1.00 0.00 C ATOM 46 CG HIS A 4 -6.563 -5.907 -3.628 1.00 0.00 C ATOM 47 ND1 HIS A 4 -7.240 -7.065 -3.903 1.00 0.00 N ATOM 48 CD2 HIS A 4 -5.547 -6.233 -2.799 1.00 0.00 C ATOM 49 CE1 HIS A 4 -6.650 -8.067 -3.264 1.00 0.00 C ATOM 50 NE2 HIS A 4 -5.628 -7.584 -2.591 1.00 0.00 N ATOM 0 H HIS A 4 -7.684 -2.227 -4.497 1.00 0.00 H new ATOM 0 HA HIS A 4 -5.946 -3.464 -2.595 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.057 -4.412 -3.783 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.056 -4.586 -5.211 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -8.063 -7.144 -4.501 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.814 -5.559 -2.382 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.956 -9.102 -3.292 1.00 0.00 H new ATOM 59 N TYR A 5 -3.779 -3.845 -3.885 1.00 0.00 N ATOM 60 CA TYR A 5 -2.461 -3.952 -4.491 1.00 0.00 C ATOM 61 C TYR A 5 -1.811 -2.599 -4.670 1.00 0.00 C ATOM 62 O TYR A 5 -0.737 -2.487 -5.252 1.00 0.00 O ATOM 63 CB TYR A 5 -2.411 -4.784 -5.797 1.00 0.00 C ATOM 64 CG TYR A 5 -3.033 -6.138 -5.589 1.00 0.00 C ATOM 65 CD1 TYR A 5 -2.325 -7.188 -4.978 1.00 0.00 C ATOM 66 CD2 TYR A 5 -4.335 -6.381 -6.053 1.00 0.00 C ATOM 67 CE1 TYR A 5 -2.916 -8.448 -4.808 1.00 0.00 C ATOM 68 CE2 TYR A 5 -4.920 -7.643 -5.902 1.00 0.00 C ATOM 69 CZ TYR A 5 -4.221 -8.667 -5.258 1.00 0.00 C ATOM 70 OH TYR A 5 -4.870 -9.890 -5.008 1.00 0.00 O ATOM 0 H TYR A 5 -3.785 -4.175 -2.920 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.874 -4.522 -3.771 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.937 -4.255 -6.592 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.377 -4.899 -6.121 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.314 -7.022 -4.636 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.890 -5.587 -6.531 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.365 -9.246 -4.332 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.914 -7.826 -6.284 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.771 -9.866 -5.392 1.00 0.00 H new ATOM 80 N GLY A 6 -2.445 -1.547 -4.102 1.00 0.00 N ATOM 81 CA GLY A 6 -1.924 -0.195 -4.052 1.00 0.00 C ATOM 82 C GLY A 6 -0.751 -0.119 -3.141 1.00 0.00 C ATOM 83 O GLY A 6 -0.380 -1.095 -2.500 1.00 0.00 O ATOM 0 H GLY A 6 -3.359 -1.637 -3.658 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.635 0.126 -5.053 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.702 0.488 -3.710 1.00 0.00 H new ATOM 87 N GLN A 7 -0.147 1.057 -3.030 1.00 0.00 N ATOM 88 CA GLN A 7 0.987 1.219 -2.165 1.00 0.00 C ATOM 89 C GLN A 7 0.536 1.717 -0.805 1.00 0.00 C ATOM 90 O GLN A 7 -0.512 2.338 -0.671 1.00 0.00 O ATOM 91 CB GLN A 7 1.988 2.162 -2.847 1.00 0.00 C ATOM 92 CG GLN A 7 3.295 2.370 -2.063 1.00 0.00 C ATOM 93 CD GLN A 7 4.299 3.078 -2.960 1.00 0.00 C ATOM 94 OE1 GLN A 7 3.957 3.770 -3.913 1.00 0.00 O ATOM 95 NE2 GLN A 7 5.598 2.886 -2.664 1.00 0.00 N ATOM 0 H GLN A 7 -0.430 1.900 -3.529 1.00 0.00 H new ATOM 0 HA GLN A 7 1.487 0.266 -1.992 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.229 1.766 -3.834 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.511 3.130 -3.000 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.107 2.961 -1.167 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.694 1.411 -1.734 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.859 2.306 -1.866 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.321 3.320 -3.237 1.00 0.00 H new ATOM 104 N CYS A 8 1.298 1.431 0.257 1.00 0.00 N ATOM 105 CA CYS A 8 0.997 1.998 1.564 1.00 0.00 C ATOM 106 C CYS A 8 2.229 2.441 2.323 1.00 0.00 C ATOM 107 O CYS A 8 2.143 3.158 3.314 1.00 0.00 O ATOM 108 CB CYS A 8 0.251 0.980 2.440 1.00 0.00 C ATOM 109 SG CYS A 8 1.153 -0.586 2.662 1.00 0.00 S ATOM 0 H CYS A 8 2.114 0.819 0.233 1.00 0.00 H new ATOM 0 HA CYS A 8 0.380 2.874 1.363 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.062 1.423 3.418 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.720 0.770 1.992 1.00 0.00 H new ATOM 114 N GLY A 9 3.426 2.025 1.879 1.00 0.00 N ATOM 115 CA GLY A 9 4.629 2.286 2.655 1.00 0.00 C ATOM 116 C GLY A 9 5.871 2.053 1.869 1.00 0.00 C ATOM 117 O GLY A 9 6.609 1.111 2.112 1.00 0.00 O ATOM 0 H GLY A 9 3.577 1.519 1.006 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.614 3.317 3.009 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.635 1.646 3.538 1.00 0.00 H new ATOM 121 N GLY A 10 6.172 2.899 0.885 1.00 0.00 N ATOM 122 CA GLY A 10 7.470 2.846 0.235 1.00 0.00 C ATOM 123 C GLY A 10 7.990 4.228 0.271 1.00 0.00 C ATOM 124 O GLY A 10 7.216 5.160 0.410 1.00 0.00 O ATOM 0 H GLY A 10 5.542 3.617 0.528 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.141 2.161 0.754 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.380 2.488 -0.791 1.00 0.00 H new ATOM 128 N ILE A 11 9.301 4.414 0.090 1.00 0.00 N ATOM 129 CA ILE A 11 9.930 5.730 0.013 1.00 0.00 C ATOM 130 C ILE A 11 9.284 6.651 -1.019 1.00 0.00 C ATOM 131 O ILE A 11 9.062 7.835 -0.788 1.00 0.00 O ATOM 132 CB ILE A 11 11.418 5.537 -0.279 1.00 0.00 C ATOM 133 CG1 ILE A 11 12.153 5.072 1.003 1.00 0.00 C ATOM 134 CG2 ILE A 11 12.070 6.795 -0.902 1.00 0.00 C ATOM 135 CD1 ILE A 11 12.601 6.227 1.906 1.00 0.00 C ATOM 0 H ILE A 11 9.961 3.643 -0.008 1.00 0.00 H new ATOM 0 HA ILE A 11 9.789 6.229 0.972 1.00 0.00 H new ATOM 0 HB ILE A 11 11.513 4.755 -1.033 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.496 4.413 1.570 1.00 0.00 H new ATOM 0 HG13 ILE A 11 13.026 4.484 0.719 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.126 6.603 -1.089 1.00 0.00 H new ATOM 0 HG22 ILE A 11 11.573 7.035 -1.842 1.00 0.00 H new ATOM 0 HG23 ILE A 11 11.970 7.635 -0.214 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.108 5.827 2.784 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.284 6.875 1.356 1.00 0.00 H new ATOM 0 HD13 ILE A 11 11.730 6.802 2.221 1.00 0.00 H new ATOM 147 N GLY A 12 8.902 6.093 -2.184 1.00 0.00 N ATOM 148 CA GLY A 12 8.141 6.817 -3.193 1.00 0.00 C ATOM 149 C GLY A 12 6.666 6.693 -2.974 1.00 0.00 C ATOM 150 O GLY A 12 5.961 6.154 -3.817 1.00 0.00 O ATOM 0 H GLY A 12 9.117 5.130 -2.442 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.424 7.870 -3.175 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.395 6.436 -4.182 1.00 0.00 H new ATOM 154 N TYR A 13 6.158 7.175 -1.832 1.00 0.00 N ATOM 155 CA TYR A 13 4.754 7.084 -1.534 1.00 0.00 C ATOM 156 C TYR A 13 4.278 8.325 -0.796 1.00 0.00 C ATOM 157 O TYR A 13 4.877 8.754 0.181 1.00 0.00 O ATOM 158 CB TYR A 13 4.499 5.832 -0.664 1.00 0.00 C ATOM 159 CG TYR A 13 3.048 5.596 -0.522 1.00 0.00 C ATOM 160 CD1 TYR A 13 2.254 5.503 -1.679 1.00 0.00 C ATOM 161 CD2 TYR A 13 2.463 5.496 0.748 1.00 0.00 C ATOM 162 CE1 TYR A 13 0.883 5.321 -1.567 1.00 0.00 C ATOM 163 CE2 TYR A 13 1.082 5.348 0.860 1.00 0.00 C ATOM 164 CZ TYR A 13 0.326 5.268 -0.302 1.00 0.00 C ATOM 165 OH TYR A 13 -1.019 5.083 -0.233 1.00 0.00 O ATOM 0 H TYR A 13 6.714 7.630 -1.108 1.00 0.00 H new ATOM 0 HA TYR A 13 4.200 7.007 -2.469 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.974 4.962 -1.118 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.951 5.965 0.319 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.711 5.573 -2.655 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.079 5.533 1.634 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.265 5.223 -2.447 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.610 5.297 1.830 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.364 4.857 -1.122 1.00 0.00 H new ATOM 175 N SER A 14 3.173 8.934 -1.263 1.00 0.00 N ATOM 176 CA SER A 14 2.581 10.103 -0.614 1.00 0.00 C ATOM 177 C SER A 14 1.073 9.983 -0.498 1.00 0.00 C ATOM 178 O SER A 14 0.388 10.914 -0.084 1.00 0.00 O ATOM 179 CB SER A 14 2.883 11.402 -1.407 1.00 0.00 C ATOM 180 OG SER A 14 4.270 11.732 -1.357 1.00 0.00 O ATOM 0 H SER A 14 2.672 8.627 -2.097 1.00 0.00 H new ATOM 0 HA SER A 14 3.027 10.150 0.379 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.575 11.276 -2.445 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.297 12.225 -0.998 1.00 0.00 H new ATOM 0 HG SER A 14 4.429 12.554 -1.867 1.00 0.00 H new ATOM 186 N GLY A 15 0.494 8.827 -0.884 1.00 0.00 N ATOM 187 CA GLY A 15 -0.940 8.590 -0.764 1.00 0.00 C ATOM 188 C GLY A 15 -1.376 8.180 0.632 1.00 0.00 C ATOM 189 O GLY A 15 -0.560 8.077 1.545 1.00 0.00 O ATOM 0 H GLY A 15 1.012 8.044 -1.283 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.474 9.496 -1.051 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.231 7.812 -1.469 1.00 0.00 H new ATOM 193 N PRO A 16 -2.669 7.932 0.852 1.00 0.00 N ATOM 194 CA PRO A 16 -3.203 7.418 2.114 1.00 0.00 C ATOM 195 C PRO A 16 -2.474 6.245 2.771 1.00 0.00 C ATOM 196 O PRO A 16 -2.300 5.215 2.143 1.00 0.00 O ATOM 197 CB PRO A 16 -4.669 7.039 1.788 1.00 0.00 C ATOM 198 CG PRO A 16 -4.895 7.344 0.295 1.00 0.00 C ATOM 199 CD PRO A 16 -3.726 8.237 -0.112 1.00 0.00 C ATOM 0 HA PRO A 16 -3.080 8.194 2.870 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.850 5.985 1.997 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.361 7.610 2.407 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.915 6.428 -0.295 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.849 7.847 0.136 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.404 8.027 -1.132 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.002 9.291 -0.076 1.00 0.00 H new ATOM 207 N THR A 17 -2.173 6.261 4.079 1.00 0.00 N ATOM 208 CA THR A 17 -1.350 5.196 4.686 1.00 0.00 C ATOM 209 C THR A 17 -2.181 3.982 5.080 1.00 0.00 C ATOM 210 O THR A 17 -1.794 3.074 5.805 1.00 0.00 O ATOM 211 CB THR A 17 -0.617 5.728 5.907 1.00 0.00 C ATOM 212 OG1 THR A 17 -0.044 6.985 5.585 1.00 0.00 O ATOM 213 CG2 THR A 17 0.511 4.793 6.366 1.00 0.00 C ATOM 0 H THR A 17 -2.479 6.985 4.729 1.00 0.00 H new ATOM 0 HA THR A 17 -0.630 4.878 3.932 1.00 0.00 H new ATOM 0 HB THR A 17 -1.343 5.808 6.716 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.430 7.338 6.367 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.003 5.218 7.241 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.095 3.819 6.622 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.237 4.677 5.562 1.00 0.00 H new ATOM 221 N VAL A 18 -3.398 3.925 4.547 1.00 0.00 N ATOM 222 CA VAL A 18 -4.356 2.884 4.785 1.00 0.00 C ATOM 223 C VAL A 18 -4.891 2.615 3.395 1.00 0.00 C ATOM 224 O VAL A 18 -5.190 3.532 2.623 1.00 0.00 O ATOM 225 CB VAL A 18 -5.447 3.333 5.762 1.00 0.00 C ATOM 226 CG1 VAL A 18 -6.455 2.204 6.060 1.00 0.00 C ATOM 227 CG2 VAL A 18 -4.796 3.777 7.089 1.00 0.00 C ATOM 0 H VAL A 18 -3.746 4.642 3.911 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.936 1.996 5.257 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.985 4.159 5.297 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.211 2.566 6.757 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.936 1.892 5.133 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.931 1.356 6.501 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.571 4.097 7.785 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.243 2.943 7.520 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.114 4.606 6.900 1.00 0.00 H new ATOM 237 N CYS A 19 -5.004 1.352 2.992 1.00 0.00 N ATOM 238 CA CYS A 19 -5.537 0.983 1.699 1.00 0.00 C ATOM 239 C CYS A 19 -6.979 0.587 1.842 1.00 0.00 C ATOM 240 O CYS A 19 -7.464 0.552 2.960 1.00 0.00 O ATOM 241 CB CYS A 19 -4.682 -0.105 1.079 1.00 0.00 C ATOM 242 SG CYS A 19 -3.289 0.623 0.205 1.00 0.00 S ATOM 0 H CYS A 19 -4.724 0.555 3.564 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.505 1.834 1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.321 -0.781 1.855 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.281 -0.701 0.391 1.00 0.00 H new ATOM 247 N ALA A 20 -7.716 0.403 0.713 1.00 0.00 N ATOM 248 CA ALA A 20 -9.126 0.006 0.612 1.00 0.00 C ATOM 249 C ALA A 20 -9.797 -0.596 1.844 1.00 0.00 C ATOM 250 O ALA A 20 -9.190 -1.396 2.530 1.00 0.00 O ATOM 251 CB ALA A 20 -9.372 -0.933 -0.592 1.00 0.00 C ATOM 0 H ALA A 20 -7.301 0.541 -0.208 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.606 0.976 0.483 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.427 -1.204 -0.632 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.093 -0.423 -1.514 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.770 -1.834 -0.479 1.00 0.00 H new ATOM 257 N SER A 21 -11.062 -0.271 2.172 1.00 0.00 N ATOM 258 CA SER A 21 -11.736 -0.760 3.385 1.00 0.00 C ATOM 259 C SER A 21 -11.930 -2.275 3.514 1.00 0.00 C ATOM 260 O SER A 21 -12.544 -2.765 4.455 1.00 0.00 O ATOM 261 CB SER A 21 -13.098 -0.047 3.569 1.00 0.00 C ATOM 262 OG SER A 21 -12.862 1.335 3.846 1.00 0.00 O ATOM 0 H SER A 21 -11.645 0.340 1.600 1.00 0.00 H new ATOM 0 HA SER A 21 -11.034 -0.510 4.181 1.00 0.00 H new ATOM 0 HB2 SER A 21 -13.704 -0.153 2.669 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.656 -0.505 4.385 1.00 0.00 H new ATOM 0 HG SER A 21 -13.719 1.796 3.963 1.00 0.00 H new ATOM 268 N GLY A 22 -11.366 -3.037 2.559 1.00 0.00 N ATOM 269 CA GLY A 22 -11.229 -4.483 2.522 1.00 0.00 C ATOM 270 C GLY A 22 -9.814 -4.933 2.236 1.00 0.00 C ATOM 271 O GLY A 22 -9.583 -6.114 2.022 1.00 0.00 O ATOM 0 H GLY A 22 -10.963 -2.607 1.726 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.551 -4.898 3.477 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.894 -4.887 1.759 1.00 0.00 H new ATOM 275 N THR A 23 -8.841 -4.003 2.155 1.00 0.00 N ATOM 276 CA THR A 23 -7.437 -4.284 1.855 1.00 0.00 C ATOM 277 C THR A 23 -6.544 -3.772 2.979 1.00 0.00 C ATOM 278 O THR A 23 -6.691 -2.657 3.473 1.00 0.00 O ATOM 279 CB THR A 23 -6.885 -3.669 0.565 1.00 0.00 C ATOM 280 OG1 THR A 23 -6.961 -2.266 0.589 1.00 0.00 O ATOM 281 CG2 THR A 23 -7.662 -4.095 -0.687 1.00 0.00 C ATOM 0 H THR A 23 -9.023 -3.010 2.302 1.00 0.00 H new ATOM 0 HA THR A 23 -7.421 -5.368 1.738 1.00 0.00 H new ATOM 0 HB THR A 23 -5.856 -4.026 0.517 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.554 -1.983 1.316 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.221 -3.625 -1.566 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.616 -5.179 -0.793 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.702 -3.784 -0.593 1.00 0.00 H new ATOM 289 N THR A 24 -5.555 -4.570 3.374 1.00 0.00 N ATOM 290 CA THR A 24 -4.573 -4.260 4.409 1.00 0.00 C ATOM 291 C THR A 24 -3.333 -3.609 3.814 1.00 0.00 C ATOM 292 O THR A 24 -3.307 -3.253 2.643 1.00 0.00 O ATOM 293 CB THR A 24 -4.228 -5.521 5.198 1.00 0.00 C ATOM 294 OG1 THR A 24 -3.413 -5.277 6.337 1.00 0.00 O ATOM 295 CG2 THR A 24 -3.480 -6.531 4.322 1.00 0.00 C ATOM 0 H THR A 24 -5.410 -5.492 2.962 1.00 0.00 H new ATOM 0 HA THR A 24 -5.009 -3.538 5.099 1.00 0.00 H new ATOM 0 HB THR A 24 -5.191 -5.911 5.529 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.231 -6.123 6.797 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.247 -7.419 4.909 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.105 -6.810 3.474 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.555 -6.083 3.959 1.00 0.00 H new ATOM 303 N CYS A 25 -2.270 -3.409 4.606 1.00 0.00 N ATOM 304 CA CYS A 25 -0.979 -2.910 4.179 1.00 0.00 C ATOM 305 C CYS A 25 0.094 -3.848 4.712 1.00 0.00 C ATOM 306 O CYS A 25 0.215 -4.051 5.918 1.00 0.00 O ATOM 307 CB CYS A 25 -0.775 -1.468 4.718 1.00 0.00 C ATOM 308 SG CYS A 25 0.930 -0.831 4.641 1.00 0.00 S ATOM 0 H CYS A 25 -2.301 -3.604 5.607 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.919 -2.875 3.091 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.421 -0.794 4.155 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.109 -1.437 5.755 1.00 0.00 H new ATOM 313 N GLN A 26 0.901 -4.458 3.824 1.00 0.00 N ATOM 314 CA GLN A 26 2.012 -5.301 4.228 1.00 0.00 C ATOM 315 C GLN A 26 3.256 -4.866 3.491 1.00 0.00 C ATOM 316 O GLN A 26 3.232 -4.506 2.312 1.00 0.00 O ATOM 317 CB GLN A 26 1.773 -6.815 3.999 1.00 0.00 C ATOM 318 CG GLN A 26 0.495 -7.327 4.708 1.00 0.00 C ATOM 319 CD GLN A 26 0.140 -8.760 4.306 1.00 0.00 C ATOM 320 OE1 GLN A 26 0.959 -9.673 4.351 1.00 0.00 O ATOM 321 NE2 GLN A 26 -1.131 -8.987 3.902 1.00 0.00 N ATOM 0 H GLN A 26 0.792 -4.373 2.813 1.00 0.00 H new ATOM 0 HA GLN A 26 2.125 -5.174 5.305 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.694 -7.009 2.929 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.635 -7.375 4.362 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.638 -7.280 5.788 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.339 -6.668 4.468 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.801 -8.218 3.870 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.419 -9.927 3.630 1.00 0.00 H new ATOM 330 N VAL A 27 4.387 -4.837 4.211 1.00 0.00 N ATOM 331 CA VAL A 27 5.671 -4.473 3.652 1.00 0.00 C ATOM 332 C VAL A 27 6.190 -5.449 2.616 1.00 0.00 C ATOM 333 O VAL A 27 6.029 -6.659 2.740 1.00 0.00 O ATOM 334 CB VAL A 27 6.691 -4.110 4.734 1.00 0.00 C ATOM 335 CG1 VAL A 27 8.065 -3.728 4.135 1.00 0.00 C ATOM 336 CG2 VAL A 27 6.133 -2.940 5.580 1.00 0.00 C ATOM 0 H VAL A 27 4.423 -5.069 5.204 1.00 0.00 H new ATOM 0 HA VAL A 27 5.502 -3.558 3.084 1.00 0.00 H new ATOM 0 HB VAL A 27 6.850 -4.987 5.361 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.756 -3.478 4.940 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.460 -4.569 3.565 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.948 -2.867 3.477 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.853 -2.675 6.354 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.957 -2.078 4.937 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.195 -3.243 6.046 1.00 0.00 H new ATOM 346 N LEU A 28 6.819 -4.920 1.551 1.00 0.00 N ATOM 347 CA LEU A 28 7.439 -5.724 0.524 1.00 0.00 C ATOM 348 C LEU A 28 8.940 -5.709 0.772 1.00 0.00 C ATOM 349 O LEU A 28 9.551 -6.670 1.227 1.00 0.00 O ATOM 350 CB LEU A 28 7.112 -5.139 -0.885 1.00 0.00 C ATOM 351 CG LEU A 28 6.495 -6.136 -1.880 1.00 0.00 C ATOM 352 CD1 LEU A 28 7.194 -7.502 -1.839 1.00 0.00 C ATOM 353 CD2 LEU A 28 4.987 -6.248 -1.642 1.00 0.00 C ATOM 0 H LEU A 28 6.903 -3.916 1.393 1.00 0.00 H new ATOM 0 HA LEU A 28 7.062 -6.746 0.555 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.426 -4.301 -0.763 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.030 -4.740 -1.317 1.00 0.00 H new ATOM 0 HG LEU A 28 6.651 -5.753 -2.889 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.724 -8.173 -2.558 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.247 -7.379 -2.091 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.108 -7.925 -0.838 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.558 -6.956 -2.351 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.804 -6.596 -0.626 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.523 -5.271 -1.780 1.00 0.00 H new ATOM 365 N ASN A 29 9.574 -4.561 0.488 1.00 0.00 N ATOM 366 CA ASN A 29 11.008 -4.396 0.499 1.00 0.00 C ATOM 367 C ASN A 29 11.268 -3.140 1.315 1.00 0.00 C ATOM 368 O ASN A 29 10.317 -2.406 1.579 1.00 0.00 O ATOM 369 CB ASN A 29 11.624 -4.226 -0.935 1.00 0.00 C ATOM 370 CG ASN A 29 10.854 -4.981 -2.014 1.00 0.00 C ATOM 371 OD1 ASN A 29 10.758 -6.202 -2.022 1.00 0.00 O ATOM 372 ND2 ASN A 29 10.315 -4.241 -3.011 1.00 0.00 N ATOM 0 H ASN A 29 9.075 -3.707 0.239 1.00 0.00 H new ATOM 0 HA ASN A 29 11.475 -5.288 0.917 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.648 -3.166 -1.189 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.657 -4.575 -0.923 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.823 -4.700 -3.778 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.400 -3.225 -2.995 1.00 0.00 H new ATOM 379 N PRO A 30 12.486 -2.758 1.687 1.00 0.00 N ATOM 380 CA PRO A 30 12.735 -1.550 2.488 1.00 0.00 C ATOM 381 C PRO A 30 12.519 -0.257 1.694 1.00 0.00 C ATOM 382 O PRO A 30 12.859 0.822 2.164 1.00 0.00 O ATOM 383 CB PRO A 30 14.222 -1.687 2.907 1.00 0.00 C ATOM 384 CG PRO A 30 14.681 -3.096 2.492 1.00 0.00 C ATOM 385 CD PRO A 30 13.703 -3.512 1.403 1.00 0.00 C ATOM 0 HA PRO A 30 12.046 -1.480 3.330 1.00 0.00 H new ATOM 0 HB2 PRO A 30 14.831 -0.925 2.421 1.00 0.00 H new ATOM 0 HB3 PRO A 30 14.334 -1.547 3.982 1.00 0.00 H new ATOM 0 HG2 PRO A 30 15.706 -3.086 2.122 1.00 0.00 H new ATOM 0 HG3 PRO A 30 14.653 -3.787 3.335 1.00 0.00 H new ATOM 0 HD2 PRO A 30 14.091 -3.278 0.412 1.00 0.00 H new ATOM 0 HD3 PRO A 30 13.518 -4.586 1.427 1.00 0.00 H new ATOM 393 N TYR A 31 11.929 -0.351 0.495 1.00 0.00 N ATOM 394 CA TYR A 31 11.635 0.745 -0.395 1.00 0.00 C ATOM 395 C TYR A 31 10.214 0.661 -0.946 1.00 0.00 C ATOM 396 O TYR A 31 9.767 1.550 -1.669 1.00 0.00 O ATOM 397 CB TYR A 31 12.671 0.761 -1.556 1.00 0.00 C ATOM 398 CG TYR A 31 13.957 1.368 -1.057 1.00 0.00 C ATOM 399 CD1 TYR A 31 14.083 2.765 -1.034 1.00 0.00 C ATOM 400 CD2 TYR A 31 15.035 0.583 -0.608 1.00 0.00 C ATOM 401 CE1 TYR A 31 15.241 3.376 -0.533 1.00 0.00 C ATOM 402 CE2 TYR A 31 16.195 1.192 -0.106 1.00 0.00 C ATOM 403 CZ TYR A 31 16.295 2.585 -0.067 1.00 0.00 C ATOM 404 OH TYR A 31 17.472 3.173 0.429 1.00 0.00 O ATOM 0 H TYR A 31 11.634 -1.249 0.113 1.00 0.00 H new ATOM 0 HA TYR A 31 11.706 1.674 0.171 1.00 0.00 H new ATOM 0 HB2 TYR A 31 12.848 -0.252 -1.917 1.00 0.00 H new ATOM 0 HB3 TYR A 31 12.285 1.336 -2.398 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.276 3.378 -1.408 1.00 0.00 H new ATOM 0 HD2 TYR A 31 14.969 -0.494 -0.650 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.318 4.453 -0.507 1.00 0.00 H new ATOM 0 HE2 TYR A 31 17.012 0.583 0.251 1.00 0.00 H new ATOM 0 HH TYR A 31 18.095 2.471 0.710 1.00 0.00 H new ATOM 414 N TYR A 32 9.439 -0.393 -0.610 1.00 0.00 N ATOM 415 CA TYR A 32 8.102 -0.558 -1.150 1.00 0.00 C ATOM 416 C TYR A 32 7.237 -1.404 -0.217 1.00 0.00 C ATOM 417 O TYR A 32 7.710 -2.387 0.338 1.00 0.00 O ATOM 418 CB TYR A 32 8.158 -1.155 -2.594 1.00 0.00 C ATOM 419 CG TYR A 32 6.789 -1.416 -3.163 1.00 0.00 C ATOM 420 CD1 TYR A 32 5.981 -0.333 -3.522 1.00 0.00 C ATOM 421 CD2 TYR A 32 6.281 -2.717 -3.299 1.00 0.00 C ATOM 422 CE1 TYR A 32 4.659 -0.533 -3.934 1.00 0.00 C ATOM 423 CE2 TYR A 32 4.967 -2.927 -3.743 1.00 0.00 C ATOM 424 CZ TYR A 32 4.155 -1.826 -4.049 1.00 0.00 C ATOM 425 OH TYR A 32 2.835 -1.973 -4.507 1.00 0.00 O ATOM 0 H TYR A 32 9.729 -1.131 0.031 1.00 0.00 H new ATOM 0 HA TYR A 32 7.635 0.424 -1.221 1.00 0.00 H new ATOM 0 HB2 TYR A 32 8.695 -0.467 -3.248 1.00 0.00 H new ATOM 0 HB3 TYR A 32 8.725 -2.086 -2.577 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.382 0.669 -3.481 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.907 -3.564 -3.060 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.030 0.315 -4.163 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.583 -3.931 -3.848 1.00 0.00 H new ATOM 0 HH TYR A 32 2.605 -2.925 -4.543 1.00 0.00 H new ATOM 435 N SER A 33 5.940 -1.071 -0.080 1.00 0.00 N ATOM 436 CA SER A 33 4.973 -1.858 0.677 1.00 0.00 C ATOM 437 C SER A 33 3.646 -1.704 0.000 1.00 0.00 C ATOM 438 O SER A 33 3.307 -0.592 -0.410 1.00 0.00 O ATOM 439 CB SER A 33 4.735 -1.380 2.128 1.00 0.00 C ATOM 440 OG SER A 33 5.946 -1.408 2.872 1.00 0.00 O ATOM 0 H SER A 33 5.538 -0.234 -0.502 1.00 0.00 H new ATOM 0 HA SER A 33 5.374 -2.871 0.712 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.330 -0.368 2.121 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.992 -2.017 2.609 1.00 0.00 H new ATOM 0 HG SER A 33 6.417 -0.556 2.762 1.00 0.00 H new ATOM 446 N GLN A 34 2.867 -2.791 -0.116 1.00 0.00 N ATOM 447 CA GLN A 34 1.646 -2.798 -0.894 1.00 0.00 C ATOM 448 C GLN A 34 0.466 -3.226 -0.051 1.00 0.00 C ATOM 449 O GLN A 34 0.571 -3.558 1.128 1.00 0.00 O ATOM 450 CB GLN A 34 1.734 -3.761 -2.109 1.00 0.00 C ATOM 451 CG GLN A 34 1.399 -5.253 -1.847 1.00 0.00 C ATOM 452 CD GLN A 34 1.507 -6.110 -3.104 1.00 0.00 C ATOM 453 OE1 GLN A 34 2.142 -7.159 -3.136 1.00 0.00 O ATOM 454 NE2 GLN A 34 0.831 -5.678 -4.191 1.00 0.00 N ATOM 0 H GLN A 34 3.077 -3.683 0.332 1.00 0.00 H new ATOM 0 HA GLN A 34 1.510 -1.777 -1.249 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.061 -3.393 -2.883 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.745 -3.706 -2.513 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.074 -5.645 -1.086 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.388 -5.329 -1.446 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.307 -4.804 -4.151 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.845 -6.226 -5.051 1.00 0.00 H new ATOM 463 N CYS A 35 -0.722 -3.219 -0.677 1.00 0.00 N ATOM 464 CA CYS A 35 -1.979 -3.460 -0.009 1.00 0.00 C ATOM 465 C CYS A 35 -2.751 -4.668 -0.462 1.00 0.00 C ATOM 466 O CYS A 35 -2.831 -4.971 -1.648 1.00 0.00 O ATOM 467 CB CYS A 35 -2.882 -2.254 -0.214 1.00 0.00 C ATOM 468 SG CYS A 35 -1.974 -0.832 0.412 1.00 0.00 S ATOM 0 H CYS A 35 -0.821 -3.042 -1.677 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.705 -3.641 1.030 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.126 -2.126 -1.268 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.825 -2.379 0.319 1.00 0.00 H new ATOM 473 N LEU A 36 -3.364 -5.402 0.472 1.00 0.00 N ATOM 474 CA LEU A 36 -3.909 -6.710 0.182 1.00 0.00 C ATOM 475 C LEU A 36 -5.356 -6.806 0.686 1.00 0.00 C ATOM 476 O LEU A 36 -6.276 -6.855 -0.163 1.00 0.00 O ATOM 477 CB LEU A 36 -3.130 -7.894 0.796 1.00 0.00 C ATOM 478 CG LEU A 36 -1.604 -7.898 0.585 1.00 0.00 C ATOM 479 CD1 LEU A 36 -1.221 -7.818 -0.899 1.00 0.00 C ATOM 480 CD2 LEU A 36 -0.890 -6.821 1.420 1.00 0.00 C ATOM 481 OXT LEU A 36 -5.559 -6.839 1.921 1.00 0.00 O ATOM 0 H LEU A 36 -3.490 -5.100 1.438 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.837 -6.798 -0.902 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.326 -7.912 1.868 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.534 -8.818 0.383 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.250 -8.862 0.952 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.135 -7.824 -0.995 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.637 -8.675 -1.429 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.618 -6.898 -1.328 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.183 -6.868 1.233 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.264 -5.836 1.140 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.082 -6.995 2.479 1.00 0.00 H new