USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 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 HD1:sc= -3.99 K(o=-4.1,f=-4.9!) USER MOD Set 1.2: A 5 TYR OH : rot 180:sc= -0.105 USER MOD Set 2.1: A 2 GLN : amide:sc= -3.74! K(o=-3.6!,f=0.24) USER MOD Set 2.2: A 13 TYR OH : rot 115:sc= 0.134 USER MOD Single : A 7 GLN : amide:sc= -1.14 X(o=-1.1,f=-1.1) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0343 USER MOD Single : A 21 SER OG : rot -34:sc= 0.308 USER MOD Single : A 23 THR OG1 : rot -160:sc= -2.93! USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.99! K(o=-2!,f=-0.047) USER MOD Single : A 29 ASN : amide:sc=-0.00818 X(o=-0.0082,f=-0.22) 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 78:sc= 0.904 USER MOD Single : A 34 GLN : amide:sc= -1.43 K(o=-1.4,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 15 N GLN A 2 -5.903 3.471 0.528 1.00 0.00 N ATOM 16 CA GLN A 2 -5.424 3.128 -0.793 1.00 0.00 C ATOM 17 C GLN A 2 -6.408 2.213 -1.476 1.00 0.00 C ATOM 18 O GLN A 2 -7.315 1.699 -0.861 1.00 0.00 O ATOM 19 CB GLN A 2 -4.131 2.297 -0.630 1.00 0.00 C ATOM 20 CG GLN A 2 -3.235 2.188 -1.885 1.00 0.00 C ATOM 21 CD GLN A 2 -2.714 3.527 -2.386 1.00 0.00 C ATOM 22 OE1 GLN A 2 -2.191 3.628 -3.499 1.00 0.00 O ATOM 23 NE2 GLN A 2 -2.845 4.553 -1.525 1.00 0.00 N ATOM 0 HA GLN A 2 -5.275 4.044 -1.364 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -3.541 2.733 0.177 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.406 1.290 -0.316 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.388 1.540 -1.660 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.801 1.707 -2.683 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.288 4.404 -0.618 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.502 5.479 -1.779 1.00 0.00 H new ATOM 32 N SER A 3 -6.248 1.926 -2.756 1.00 0.00 N ATOM 33 CA SER A 3 -7.001 0.903 -3.452 1.00 0.00 C ATOM 34 C SER A 3 -6.440 -0.492 -3.256 1.00 0.00 C ATOM 35 O SER A 3 -5.452 -0.713 -2.561 1.00 0.00 O ATOM 36 CB SER A 3 -7.006 1.188 -4.960 1.00 0.00 C ATOM 0 H SER A 3 -5.576 2.410 -3.351 1.00 0.00 H new ATOM 0 HA SER A 3 -8.005 0.935 -3.030 1.00 0.00 H new ATOM 41 N HIS A 4 -7.064 -1.497 -3.901 1.00 0.00 N ATOM 42 CA HIS A 4 -6.528 -2.846 -3.920 1.00 0.00 C ATOM 43 C HIS A 4 -5.291 -2.905 -4.796 1.00 0.00 C ATOM 44 O HIS A 4 -5.321 -2.478 -5.943 1.00 0.00 O ATOM 45 CB HIS A 4 -7.555 -3.867 -4.468 1.00 0.00 C ATOM 46 CG HIS A 4 -7.270 -5.291 -4.075 1.00 0.00 C ATOM 47 ND1 HIS A 4 -8.217 -6.272 -4.180 1.00 0.00 N ATOM 48 CD2 HIS A 4 -6.216 -5.832 -3.414 1.00 0.00 C ATOM 49 CE1 HIS A 4 -7.768 -7.370 -3.588 1.00 0.00 C ATOM 50 NE2 HIS A 4 -6.566 -7.117 -3.111 1.00 0.00 N ATOM 0 H HIS A 4 -7.940 -1.386 -4.412 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.284 -3.105 -2.890 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.549 -3.594 -4.112 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.576 -3.798 -5.556 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.283 -5.343 -3.174 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.296 -8.309 -3.510 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.986 -7.779 -2.595 1.00 0.00 H new ATOM 59 N TYR A 5 -4.192 -3.417 -4.230 1.00 0.00 N ATOM 60 CA TYR A 5 -2.890 -3.669 -4.818 1.00 0.00 C ATOM 61 C TYR A 5 -2.083 -2.393 -4.944 1.00 0.00 C ATOM 62 O TYR A 5 -0.981 -2.388 -5.480 1.00 0.00 O ATOM 63 CB TYR A 5 -2.921 -4.466 -6.146 1.00 0.00 C ATOM 64 CG TYR A 5 -3.792 -5.688 -6.013 1.00 0.00 C ATOM 65 CD1 TYR A 5 -3.354 -6.826 -5.314 1.00 0.00 C ATOM 66 CD2 TYR A 5 -5.063 -5.705 -6.613 1.00 0.00 C ATOM 67 CE1 TYR A 5 -4.175 -7.961 -5.217 1.00 0.00 C ATOM 68 CE2 TYR A 5 -5.887 -6.831 -6.509 1.00 0.00 C ATOM 69 CZ TYR A 5 -5.442 -7.960 -5.815 1.00 0.00 C ATOM 70 OH TYR A 5 -6.325 -9.041 -5.622 1.00 0.00 O ATOM 0 H TYR A 5 -4.204 -3.690 -3.247 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.383 -4.329 -4.114 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.297 -3.831 -6.948 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.909 -4.763 -6.422 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.380 -6.827 -4.848 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.407 -4.840 -7.160 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.830 -8.834 -4.682 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.866 -6.828 -6.965 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.159 -8.873 -6.108 1.00 0.00 H new ATOM 80 N GLY A 6 -2.599 -1.282 -4.378 1.00 0.00 N ATOM 81 CA GLY A 6 -1.925 0.005 -4.392 1.00 0.00 C ATOM 82 C GLY A 6 -0.812 0.047 -3.395 1.00 0.00 C ATOM 83 O GLY A 6 -0.610 -0.888 -2.633 1.00 0.00 O ATOM 0 H GLY A 6 -3.500 -1.267 -3.900 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.530 0.200 -5.389 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.642 0.796 -4.173 1.00 0.00 H new ATOM 87 N GLN A 7 -0.072 1.154 -3.321 1.00 0.00 N ATOM 88 CA GLN A 7 1.039 1.261 -2.403 1.00 0.00 C ATOM 89 C GLN A 7 0.595 1.869 -1.077 1.00 0.00 C ATOM 90 O GLN A 7 -0.278 2.724 -1.040 1.00 0.00 O ATOM 91 CB GLN A 7 2.147 2.091 -3.078 1.00 0.00 C ATOM 92 CG GLN A 7 3.431 2.220 -2.237 1.00 0.00 C ATOM 93 CD GLN A 7 4.569 2.767 -3.092 1.00 0.00 C ATOM 94 OE1 GLN A 7 4.381 3.422 -4.112 1.00 0.00 O ATOM 95 NE2 GLN A 7 5.817 2.469 -2.680 1.00 0.00 N ATOM 0 H GLN A 7 -0.230 1.985 -3.891 1.00 0.00 H new ATOM 0 HA GLN A 7 1.430 0.271 -2.169 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.396 1.635 -4.036 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.762 3.088 -3.290 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.254 2.881 -1.389 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.707 1.247 -1.831 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.957 1.923 -1.830 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.622 2.789 -3.219 1.00 0.00 H new ATOM 104 N CYS A 8 1.144 1.443 0.071 1.00 0.00 N ATOM 105 CA CYS A 8 0.828 2.101 1.341 1.00 0.00 C ATOM 106 C CYS A 8 2.057 2.492 2.125 1.00 0.00 C ATOM 107 O CYS A 8 1.975 3.204 3.119 1.00 0.00 O ATOM 108 CB CYS A 8 -0.050 1.204 2.241 1.00 0.00 C ATOM 109 SG CYS A 8 0.622 -0.479 2.441 1.00 0.00 S ATOM 0 H CYS A 8 1.796 0.662 0.144 1.00 0.00 H new ATOM 0 HA CYS A 8 0.286 3.006 1.065 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.149 1.669 3.222 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.052 1.141 1.816 1.00 0.00 H new ATOM 114 N GLY A 9 3.248 2.072 1.678 1.00 0.00 N ATOM 115 CA GLY A 9 4.460 2.363 2.426 1.00 0.00 C ATOM 116 C GLY A 9 5.668 2.049 1.614 1.00 0.00 C ATOM 117 O GLY A 9 6.059 0.906 1.450 1.00 0.00 O ATOM 0 H GLY A 9 3.389 1.541 0.819 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.472 3.414 2.713 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.473 1.780 3.347 1.00 0.00 H new ATOM 121 N GLY A 10 6.349 3.040 1.057 1.00 0.00 N ATOM 122 CA GLY A 10 7.595 2.784 0.362 1.00 0.00 C ATOM 123 C GLY A 10 8.424 3.985 0.570 1.00 0.00 C ATOM 124 O GLY A 10 7.904 5.032 0.929 1.00 0.00 O ATOM 0 H GLY A 10 6.061 4.018 1.074 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.088 1.895 0.757 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.422 2.607 -0.700 1.00 0.00 H new ATOM 128 N ILE A 11 9.732 3.885 0.317 1.00 0.00 N ATOM 129 CA ILE A 11 10.635 5.024 0.417 1.00 0.00 C ATOM 130 C ILE A 11 10.248 6.168 -0.512 1.00 0.00 C ATOM 131 O ILE A 11 10.236 7.336 -0.139 1.00 0.00 O ATOM 132 CB ILE A 11 12.070 4.560 0.179 1.00 0.00 C ATOM 133 CG1 ILE A 11 12.573 3.771 1.414 1.00 0.00 C ATOM 134 CG2 ILE A 11 13.006 5.739 -0.180 1.00 0.00 C ATOM 135 CD1 ILE A 11 13.102 4.672 2.536 1.00 0.00 C ATOM 0 H ILE A 11 10.188 3.016 0.039 1.00 0.00 H new ATOM 0 HA ILE A 11 10.555 5.429 1.426 1.00 0.00 H new ATOM 0 HB ILE A 11 12.082 3.894 -0.684 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.758 3.160 1.802 1.00 0.00 H new ATOM 0 HG13 ILE A 11 13.364 3.088 1.103 1.00 0.00 H new ATOM 0 HG21 ILE A 11 14.017 5.365 -0.341 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.649 6.223 -1.089 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.012 6.461 0.637 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.438 4.056 3.370 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.937 5.265 2.163 1.00 0.00 H new ATOM 0 HD13 ILE A 11 12.307 5.337 2.874 1.00 0.00 H new ATOM 147 N GLY A 12 9.859 5.831 -1.757 1.00 0.00 N ATOM 148 CA GLY A 12 9.338 6.790 -2.720 1.00 0.00 C ATOM 149 C GLY A 12 7.844 6.755 -2.769 1.00 0.00 C ATOM 150 O GLY A 12 7.260 6.515 -3.819 1.00 0.00 O ATOM 0 H GLY A 12 9.902 4.877 -2.114 1.00 0.00 H new ATOM 0 HA2 GLY A 12 9.672 7.793 -2.454 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.741 6.571 -3.709 1.00 0.00 H new ATOM 154 N TYR A 13 7.177 6.975 -1.628 1.00 0.00 N ATOM 155 CA TYR A 13 5.739 6.925 -1.567 1.00 0.00 C ATOM 156 C TYR A 13 5.169 8.085 -0.762 1.00 0.00 C ATOM 157 O TYR A 13 5.676 8.445 0.293 1.00 0.00 O ATOM 158 CB TYR A 13 5.293 5.578 -0.957 1.00 0.00 C ATOM 159 CG TYR A 13 3.814 5.466 -0.988 1.00 0.00 C ATOM 160 CD1 TYR A 13 3.153 5.596 -2.222 1.00 0.00 C ATOM 161 CD2 TYR A 13 3.070 5.312 0.194 1.00 0.00 C ATOM 162 CE1 TYR A 13 1.768 5.582 -2.278 1.00 0.00 C ATOM 163 CE2 TYR A 13 1.677 5.305 0.138 1.00 0.00 C ATOM 164 CZ TYR A 13 1.051 5.442 -1.102 1.00 0.00 C ATOM 165 OH TYR A 13 -0.308 5.364 -1.229 1.00 0.00 O ATOM 0 H TYR A 13 7.628 7.189 -0.739 1.00 0.00 H new ATOM 0 HA TYR A 13 5.353 7.012 -2.582 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.739 4.753 -1.513 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.649 5.500 0.070 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.727 5.707 -3.130 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.575 5.200 1.142 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.256 5.679 -3.224 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.092 5.195 1.039 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.613 4.478 -0.941 1.00 0.00 H new ATOM 175 N SER A 14 4.083 8.696 -1.269 1.00 0.00 N ATOM 176 CA SER A 14 3.421 9.819 -0.614 1.00 0.00 C ATOM 177 C SER A 14 1.908 9.748 -0.613 1.00 0.00 C ATOM 178 O SER A 14 1.247 10.530 0.066 1.00 0.00 O ATOM 179 CB SER A 14 3.796 11.160 -1.294 1.00 0.00 C ATOM 180 OG SER A 14 3.731 11.062 -2.721 1.00 0.00 O ATOM 0 H SER A 14 3.645 8.418 -2.147 1.00 0.00 H new ATOM 0 HA SER A 14 3.773 9.762 0.416 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.121 11.944 -0.951 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.802 11.452 -0.994 1.00 0.00 H new ATOM 0 HG SER A 14 3.971 11.924 -3.119 1.00 0.00 H new ATOM 186 N GLY A 15 1.301 8.808 -1.368 1.00 0.00 N ATOM 187 CA GLY A 15 -0.141 8.585 -1.353 1.00 0.00 C ATOM 188 C GLY A 15 -0.702 8.101 -0.022 1.00 0.00 C ATOM 189 O GLY A 15 0.016 7.972 0.968 1.00 0.00 O ATOM 0 H GLY A 15 1.806 8.188 -2.001 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.640 9.515 -1.624 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.389 7.854 -2.122 1.00 0.00 H new ATOM 193 N PRO A 16 -1.995 7.798 0.054 1.00 0.00 N ATOM 194 CA PRO A 16 -2.617 7.232 1.244 1.00 0.00 C ATOM 195 C PRO A 16 -1.886 6.096 1.968 1.00 0.00 C ATOM 196 O PRO A 16 -1.665 5.033 1.393 1.00 0.00 O ATOM 197 CB PRO A 16 -4.013 6.789 0.790 1.00 0.00 C ATOM 198 CG PRO A 16 -4.258 7.383 -0.611 1.00 0.00 C ATOM 199 CD PRO A 16 -2.960 8.091 -1.007 1.00 0.00 C ATOM 0 HA PRO A 16 -2.609 8.004 2.014 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.079 5.701 0.762 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.772 7.136 1.491 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.509 6.601 -1.327 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.094 8.082 -0.597 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.599 7.732 -1.971 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.117 9.165 -1.105 1.00 0.00 H new ATOM 207 N THR A 17 -1.632 6.249 3.274 1.00 0.00 N ATOM 208 CA THR A 17 -0.749 5.378 4.045 1.00 0.00 C ATOM 209 C THR A 17 -1.491 4.227 4.692 1.00 0.00 C ATOM 210 O THR A 17 -0.948 3.403 5.417 1.00 0.00 O ATOM 211 CB THR A 17 -0.096 6.189 5.155 1.00 0.00 C ATOM 212 OG1 THR A 17 -1.069 6.967 5.851 1.00 0.00 O ATOM 213 CG2 THR A 17 0.848 7.213 4.514 1.00 0.00 C ATOM 0 H THR A 17 -2.045 6.997 3.831 1.00 0.00 H new ATOM 0 HA THR A 17 -0.014 4.970 3.351 1.00 0.00 H new ATOM 0 HB THR A 17 0.409 5.496 5.828 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.630 7.480 6.562 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.326 7.805 5.294 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.610 6.692 3.935 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.279 7.871 3.857 1.00 0.00 H new ATOM 221 N VAL A 18 -2.792 4.131 4.403 1.00 0.00 N ATOM 222 CA VAL A 18 -3.680 3.131 4.950 1.00 0.00 C ATOM 223 C VAL A 18 -4.248 2.436 3.740 1.00 0.00 C ATOM 224 O VAL A 18 -4.394 3.046 2.688 1.00 0.00 O ATOM 225 CB VAL A 18 -4.812 3.749 5.774 1.00 0.00 C ATOM 226 CG1 VAL A 18 -5.580 2.673 6.575 1.00 0.00 C ATOM 227 CG2 VAL A 18 -4.235 4.796 6.744 1.00 0.00 C ATOM 0 H VAL A 18 -3.259 4.772 3.761 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.151 2.462 5.628 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.510 4.224 5.085 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.377 3.146 7.149 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.011 1.946 5.887 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.894 2.167 7.255 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.043 5.234 7.329 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.521 4.317 7.414 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.732 5.579 6.177 1.00 0.00 H new ATOM 237 N CYS A 19 -4.607 1.158 3.823 1.00 0.00 N ATOM 238 CA CYS A 19 -5.141 0.401 2.710 1.00 0.00 C ATOM 239 C CYS A 19 -6.640 0.428 2.665 1.00 0.00 C ATOM 240 O CYS A 19 -7.267 0.714 3.672 1.00 0.00 O ATOM 241 CB CYS A 19 -4.634 -1.023 2.827 1.00 0.00 C ATOM 242 SG CYS A 19 -2.885 -1.014 2.429 1.00 0.00 S ATOM 0 H CYS A 19 -4.531 0.616 4.684 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.803 0.856 1.779 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.795 -1.404 3.835 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.177 -1.679 2.147 1.00 0.00 H new ATOM 247 N ALA A 20 -7.236 0.219 1.465 1.00 0.00 N ATOM 248 CA ALA A 20 -8.660 0.194 1.126 1.00 0.00 C ATOM 249 C ALA A 20 -9.554 -0.317 2.213 1.00 0.00 C ATOM 250 O ALA A 20 -9.141 -1.127 3.025 1.00 0.00 O ATOM 251 CB ALA A 20 -9.011 -0.582 -0.173 1.00 0.00 C ATOM 0 H ALA A 20 -6.666 0.048 0.637 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.853 1.255 0.970 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.088 -0.544 -0.340 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.497 -0.127 -1.019 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.696 -1.621 -0.073 1.00 0.00 H new ATOM 257 N SER A 21 -10.838 0.062 2.238 1.00 0.00 N ATOM 258 CA SER A 21 -11.680 -0.332 3.363 1.00 0.00 C ATOM 259 C SER A 21 -12.040 -1.826 3.335 1.00 0.00 C ATOM 260 O SER A 21 -12.781 -2.322 4.174 1.00 0.00 O ATOM 261 CB SER A 21 -12.972 0.512 3.409 1.00 0.00 C ATOM 262 OG SER A 21 -13.604 0.375 4.678 1.00 0.00 O ATOM 0 H SER A 21 -11.299 0.620 1.519 1.00 0.00 H new ATOM 0 HA SER A 21 -11.094 -0.148 4.263 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.737 1.560 3.223 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.652 0.192 2.619 1.00 0.00 H new ATOM 0 HG SER A 21 -13.464 -0.534 5.017 1.00 0.00 H new ATOM 268 N GLY A 22 -11.461 -2.549 2.353 1.00 0.00 N ATOM 269 CA GLY A 22 -11.421 -3.990 2.196 1.00 0.00 C ATOM 270 C GLY A 22 -10.033 -4.533 1.929 1.00 0.00 C ATOM 271 O GLY A 22 -9.915 -5.687 1.542 1.00 0.00 O ATOM 0 H GLY A 22 -10.970 -2.083 1.590 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.817 -4.456 3.098 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.078 -4.276 1.375 1.00 0.00 H new ATOM 275 N THR A 23 -8.949 -3.727 2.047 1.00 0.00 N ATOM 276 CA THR A 23 -7.584 -4.196 1.753 1.00 0.00 C ATOM 277 C THR A 23 -6.652 -3.877 2.926 1.00 0.00 C ATOM 278 O THR A 23 -6.889 -2.952 3.696 1.00 0.00 O ATOM 279 CB THR A 23 -6.945 -3.646 0.463 1.00 0.00 C ATOM 280 OG1 THR A 23 -6.721 -2.263 0.492 1.00 0.00 O ATOM 281 CG2 THR A 23 -7.765 -3.916 -0.806 1.00 0.00 C ATOM 0 H THR A 23 -9.000 -2.752 2.343 1.00 0.00 H new ATOM 0 HA THR A 23 -7.701 -5.268 1.597 1.00 0.00 H new ATOM 0 HB THR A 23 -6.001 -4.189 0.426 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.622 -1.928 -0.424 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.248 -3.498 -1.669 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.884 -4.991 -0.940 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.746 -3.451 -0.711 1.00 0.00 H new ATOM 289 N THR A 24 -5.541 -4.618 3.087 1.00 0.00 N ATOM 290 CA THR A 24 -4.638 -4.547 4.246 1.00 0.00 C ATOM 291 C THR A 24 -3.234 -4.118 3.847 1.00 0.00 C ATOM 292 O THR A 24 -2.738 -4.529 2.804 1.00 0.00 O ATOM 293 CB THR A 24 -4.501 -5.878 4.995 1.00 0.00 C ATOM 294 OG1 THR A 24 -5.560 -6.775 4.706 1.00 0.00 O ATOM 295 CG2 THR A 24 -4.596 -5.613 6.498 1.00 0.00 C ATOM 0 H THR A 24 -5.239 -5.302 2.393 1.00 0.00 H new ATOM 0 HA THR A 24 -5.102 -3.809 4.900 1.00 0.00 H new ATOM 0 HB THR A 24 -3.549 -6.311 4.687 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.428 -7.608 5.204 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.500 -6.554 7.040 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.796 -4.937 6.800 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.560 -5.159 6.727 1.00 0.00 H new ATOM 303 N CYS A 25 -2.539 -3.275 4.659 1.00 0.00 N ATOM 304 CA CYS A 25 -1.189 -2.788 4.339 1.00 0.00 C ATOM 305 C CYS A 25 -0.159 -3.793 4.762 1.00 0.00 C ATOM 306 O CYS A 25 0.259 -3.842 5.916 1.00 0.00 O ATOM 307 CB CYS A 25 -0.826 -1.402 4.976 1.00 0.00 C ATOM 308 SG CYS A 25 0.788 -0.714 4.446 1.00 0.00 S ATOM 0 H CYS A 25 -2.904 -2.923 5.544 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.189 -2.648 3.258 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.610 -0.687 4.727 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.822 -1.506 6.061 1.00 0.00 H new ATOM 313 N GLN A 26 0.278 -4.622 3.812 1.00 0.00 N ATOM 314 CA GLN A 26 1.254 -5.638 4.084 1.00 0.00 C ATOM 315 C GLN A 26 2.505 -5.199 3.361 1.00 0.00 C ATOM 316 O GLN A 26 2.524 -4.880 2.168 1.00 0.00 O ATOM 317 CB GLN A 26 0.769 -7.046 3.667 1.00 0.00 C ATOM 318 CG GLN A 26 -0.697 -7.312 4.099 1.00 0.00 C ATOM 319 CD GLN A 26 -1.133 -8.744 3.792 1.00 0.00 C ATOM 320 OE1 GLN A 26 -0.570 -9.714 4.296 1.00 0.00 O ATOM 321 NE2 GLN A 26 -2.178 -8.902 2.954 1.00 0.00 N ATOM 0 H GLN A 26 -0.042 -4.596 2.844 1.00 0.00 H new ATOM 0 HA GLN A 26 1.442 -5.739 5.153 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.852 -7.152 2.585 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.419 -7.799 4.112 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.800 -7.123 5.167 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.359 -6.614 3.586 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.632 -8.085 2.546 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.514 -9.838 2.729 1.00 0.00 H new ATOM 330 N VAL A 27 3.590 -5.090 4.136 1.00 0.00 N ATOM 331 CA VAL A 27 4.904 -4.736 3.657 1.00 0.00 C ATOM 332 C VAL A 27 5.430 -5.749 2.660 1.00 0.00 C ATOM 333 O VAL A 27 5.238 -6.952 2.808 1.00 0.00 O ATOM 334 CB VAL A 27 5.869 -4.515 4.817 1.00 0.00 C ATOM 335 CG1 VAL A 27 7.277 -4.128 4.314 1.00 0.00 C ATOM 336 CG2 VAL A 27 5.299 -3.398 5.718 1.00 0.00 C ATOM 0 H VAL A 27 3.563 -5.253 5.142 1.00 0.00 H new ATOM 0 HA VAL A 27 4.819 -3.790 3.122 1.00 0.00 H new ATOM 0 HB VAL A 27 5.970 -5.443 5.380 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.939 -3.978 5.167 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.671 -4.926 3.685 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.216 -3.206 3.735 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.976 -3.225 6.555 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.196 -2.480 5.139 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.323 -3.699 6.097 1.00 0.00 H new ATOM 346 N LEU A 28 6.104 -5.264 1.606 1.00 0.00 N ATOM 347 CA LEU A 28 6.715 -6.116 0.615 1.00 0.00 C ATOM 348 C LEU A 28 8.199 -6.163 0.904 1.00 0.00 C ATOM 349 O LEU A 28 8.743 -7.114 1.457 1.00 0.00 O ATOM 350 CB LEU A 28 6.461 -5.554 -0.820 1.00 0.00 C ATOM 351 CG LEU A 28 5.423 -6.328 -1.648 1.00 0.00 C ATOM 352 CD1 LEU A 28 5.717 -7.833 -1.649 1.00 0.00 C ATOM 353 CD2 LEU A 28 4.000 -5.999 -1.190 1.00 0.00 C ATOM 0 H LEU A 28 6.232 -4.267 1.431 1.00 0.00 H new ATOM 0 HA LEU A 28 6.285 -7.117 0.659 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.136 -4.517 -0.735 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.406 -5.548 -1.364 1.00 0.00 H new ATOM 0 HG LEU A 28 5.501 -6.002 -2.685 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.964 -8.350 -2.244 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.703 -8.011 -2.078 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.693 -8.209 -0.626 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.285 -6.560 -1.792 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.883 -6.271 -0.141 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.817 -4.931 -1.310 1.00 0.00 H new ATOM 365 N ASN A 29 8.899 -5.081 0.541 1.00 0.00 N ATOM 366 CA ASN A 29 10.339 -5.021 0.548 1.00 0.00 C ATOM 367 C ASN A 29 10.696 -3.784 1.364 1.00 0.00 C ATOM 368 O ASN A 29 9.809 -2.983 1.651 1.00 0.00 O ATOM 369 CB ASN A 29 10.950 -4.903 -0.894 1.00 0.00 C ATOM 370 CG ASN A 29 10.181 -5.674 -1.968 1.00 0.00 C ATOM 371 OD1 ASN A 29 9.701 -6.787 -1.798 1.00 0.00 O ATOM 372 ND2 ASN A 29 10.044 -5.052 -3.163 1.00 0.00 N ATOM 0 H ASN A 29 8.459 -4.215 0.231 1.00 0.00 H new ATOM 0 HA ASN A 29 10.748 -5.939 0.969 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.987 -3.851 -1.175 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.978 -5.263 -0.871 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.541 -5.511 -3.922 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.444 -4.124 -3.304 1.00 0.00 H new ATOM 379 N PRO A 30 11.941 -3.489 1.718 1.00 0.00 N ATOM 380 CA PRO A 30 12.272 -2.315 2.536 1.00 0.00 C ATOM 381 C PRO A 30 12.120 -1.002 1.763 1.00 0.00 C ATOM 382 O PRO A 30 12.425 0.065 2.282 1.00 0.00 O ATOM 383 CB PRO A 30 13.755 -2.546 2.928 1.00 0.00 C ATOM 384 CG PRO A 30 14.107 -3.985 2.514 1.00 0.00 C ATOM 385 CD PRO A 30 13.099 -4.329 1.429 1.00 0.00 C ATOM 0 HA PRO A 30 11.604 -2.219 3.392 1.00 0.00 H new ATOM 0 HB2 PRO A 30 14.404 -1.829 2.424 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.898 -2.407 4.000 1.00 0.00 H new ATOM 0 HG2 PRO A 30 15.129 -4.052 2.141 1.00 0.00 H new ATOM 0 HG3 PRO A 30 14.030 -4.670 3.358 1.00 0.00 H new ATOM 0 HD2 PRO A 30 13.500 -4.123 0.437 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.837 -5.387 1.453 1.00 0.00 H new ATOM 393 N TYR A 31 11.636 -1.067 0.514 1.00 0.00 N ATOM 394 CA TYR A 31 11.422 0.064 -0.356 1.00 0.00 C ATOM 395 C TYR A 31 9.998 0.072 -0.909 1.00 0.00 C ATOM 396 O TYR A 31 9.620 0.977 -1.651 1.00 0.00 O ATOM 397 CB TYR A 31 12.468 0.043 -1.512 1.00 0.00 C ATOM 398 CG TYR A 31 13.845 0.322 -0.953 1.00 0.00 C ATOM 399 CD1 TYR A 31 14.682 -0.711 -0.487 1.00 0.00 C ATOM 400 CD2 TYR A 31 14.310 1.645 -0.879 1.00 0.00 C ATOM 401 CE1 TYR A 31 15.919 -0.416 0.103 1.00 0.00 C ATOM 402 CE2 TYR A 31 15.542 1.944 -0.280 1.00 0.00 C ATOM 403 CZ TYR A 31 16.340 0.912 0.219 1.00 0.00 C ATOM 404 OH TYR A 31 17.565 1.198 0.849 1.00 0.00 O ATOM 0 H TYR A 31 11.377 -1.952 0.079 1.00 0.00 H new ATOM 0 HA TYR A 31 11.552 0.979 0.222 1.00 0.00 H new ATOM 0 HB2 TYR A 31 12.456 -0.927 -2.010 1.00 0.00 H new ATOM 0 HB3 TYR A 31 12.211 0.790 -2.263 1.00 0.00 H new ATOM 0 HD1 TYR A 31 14.368 -1.740 -0.585 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.710 2.444 -1.289 1.00 0.00 H new ATOM 0 HE1 TYR A 31 16.547 -1.215 0.468 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.873 2.969 -0.205 1.00 0.00 H new ATOM 0 HH TYR A 31 17.715 2.166 0.849 1.00 0.00 H new ATOM 414 N TYR A 32 9.148 -0.918 -0.551 1.00 0.00 N ATOM 415 CA TYR A 32 7.813 -1.023 -1.117 1.00 0.00 C ATOM 416 C TYR A 32 6.872 -1.777 -0.167 1.00 0.00 C ATOM 417 O TYR A 32 7.269 -2.749 0.459 1.00 0.00 O ATOM 418 CB TYR A 32 7.881 -1.708 -2.521 1.00 0.00 C ATOM 419 CG TYR A 32 6.529 -1.787 -3.179 1.00 0.00 C ATOM 420 CD1 TYR A 32 5.932 -0.631 -3.696 1.00 0.00 C ATOM 421 CD2 TYR A 32 5.839 -3.002 -3.273 1.00 0.00 C ATOM 422 CE1 TYR A 32 4.617 -0.659 -4.187 1.00 0.00 C ATOM 423 CE2 TYR A 32 4.540 -3.046 -3.792 1.00 0.00 C ATOM 424 CZ TYR A 32 3.913 -1.868 -4.208 1.00 0.00 C ATOM 425 OH TYR A 32 2.574 -1.929 -4.636 1.00 0.00 O ATOM 0 H TYR A 32 9.376 -1.646 0.126 1.00 0.00 H new ATOM 0 HA TYR A 32 7.405 -0.020 -1.246 1.00 0.00 H new ATOM 0 HB2 TYR A 32 8.564 -1.151 -3.163 1.00 0.00 H new ATOM 0 HB3 TYR A 32 8.291 -2.712 -2.414 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.490 0.294 -3.717 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.314 -3.914 -2.942 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.152 0.247 -4.546 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.022 -3.990 -3.871 1.00 0.00 H new ATOM 0 HH TYR A 32 2.255 -2.854 -4.581 1.00 0.00 H new ATOM 435 N SER A 33 5.596 -1.367 -0.065 1.00 0.00 N ATOM 436 CA SER A 33 4.571 -2.014 0.751 1.00 0.00 C ATOM 437 C SER A 33 3.282 -1.756 0.035 1.00 0.00 C ATOM 438 O SER A 33 3.095 -0.654 -0.487 1.00 0.00 O ATOM 439 CB SER A 33 4.343 -1.424 2.174 1.00 0.00 C ATOM 440 OG SER A 33 5.558 -1.340 2.909 1.00 0.00 O ATOM 0 H SER A 33 5.245 -0.551 -0.566 1.00 0.00 H new ATOM 0 HA SER A 33 4.890 -3.049 0.879 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.899 -0.432 2.090 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.632 -2.047 2.717 1.00 0.00 H new ATOM 0 HG SER A 33 6.072 -0.563 2.604 1.00 0.00 H new ATOM 446 N GLN A 34 2.354 -2.721 0.000 1.00 0.00 N ATOM 447 CA GLN A 34 1.169 -2.594 -0.822 1.00 0.00 C ATOM 448 C GLN A 34 -0.064 -2.992 -0.041 1.00 0.00 C ATOM 449 O GLN A 34 -0.019 -3.426 1.105 1.00 0.00 O ATOM 450 CB GLN A 34 1.271 -3.451 -2.115 1.00 0.00 C ATOM 451 CG GLN A 34 0.785 -4.915 -2.003 1.00 0.00 C ATOM 452 CD GLN A 34 0.971 -5.710 -3.295 1.00 0.00 C ATOM 453 OE1 GLN A 34 1.682 -6.708 -3.356 1.00 0.00 O ATOM 454 NE2 GLN A 34 0.271 -5.287 -4.371 1.00 0.00 N ATOM 0 H GLN A 34 2.410 -3.589 0.532 1.00 0.00 H new ATOM 0 HA GLN A 34 1.089 -1.547 -1.115 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.696 -2.958 -2.899 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.311 -3.459 -2.440 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.327 -5.411 -1.198 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.270 -4.921 -1.729 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.315 -4.455 -4.303 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.329 -5.800 -5.251 1.00 0.00 H new ATOM 463 N CYS A 35 -1.228 -2.805 -0.676 1.00 0.00 N ATOM 464 CA CYS A 35 -2.525 -3.043 -0.089 1.00 0.00 C ATOM 465 C CYS A 35 -3.264 -4.223 -0.673 1.00 0.00 C ATOM 466 O CYS A 35 -3.489 -4.292 -1.873 1.00 0.00 O ATOM 467 CB CYS A 35 -3.384 -1.810 -0.362 1.00 0.00 C ATOM 468 SG CYS A 35 -2.733 -0.406 0.532 1.00 0.00 S ATOM 0 H CYS A 35 -1.280 -2.474 -1.639 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.358 -3.250 0.968 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.400 -1.596 -1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.414 -1.999 -0.060 1.00 0.00 H new ATOM 473 N LEU A 36 -3.694 -5.187 0.143 1.00 0.00 N ATOM 474 CA LEU A 36 -4.276 -6.421 -0.350 1.00 0.00 C ATOM 475 C LEU A 36 -5.671 -6.662 0.245 1.00 0.00 C ATOM 476 O LEU A 36 -6.637 -6.812 -0.540 1.00 0.00 O ATOM 477 CB LEU A 36 -3.459 -7.661 0.048 1.00 0.00 C ATOM 478 CG LEU A 36 -1.966 -7.638 -0.324 1.00 0.00 C ATOM 479 CD1 LEU A 36 -1.780 -7.352 -1.818 1.00 0.00 C ATOM 480 CD2 LEU A 36 -1.147 -6.680 0.558 1.00 0.00 C ATOM 481 OXT LEU A 36 -5.778 -6.704 1.494 1.00 0.00 O ATOM 0 H LEU A 36 -3.646 -5.128 1.160 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.303 -6.297 -1.433 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.541 -7.794 1.127 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.915 -8.535 -0.417 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.569 -8.633 -0.124 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.717 -7.341 -2.057 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.275 -8.129 -2.401 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.216 -6.383 -2.060 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.102 -6.706 0.250 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.533 -5.666 0.450 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.225 -6.988 1.600 1.00 0.00 H new