USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 214 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 12 CYS SG : rot -87:sc= 1.13 USER MOD Set 1.2: A 30 CYS SG : rot 85:sc= -0.625 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= -0.416 USER MOD Single : A 11 THR OG1 : rot 90:sc= 0.45 USER MOD Single : A 13 HIS : no HD1:sc= -0.24 K(o=-0.24,f=-2.2!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.0157 X(o=-0.016,f=-0.17) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -166:sc= -0.0105 (180deg=-0.175) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 7.483 -0.635 -1.465 1.00 10.00 N ATOM 31 CA ALA A 3 8.339 -0.754 -2.663 1.00 10.00 C ATOM 32 C ALA A 3 9.602 0.100 -2.508 1.00 10.00 C ATOM 33 O ALA A 3 10.511 -0.290 -1.790 1.00 10.00 O ATOM 34 CB ALA A 3 7.530 -0.395 -3.932 1.00 10.00 C ATOM 0 HA ALA A 3 8.669 -1.787 -2.772 1.00 10.00 H new ATOM 0 HB1 ALA A 3 8.170 -0.486 -4.809 1.00 10.00 H new ATOM 0 HB2 ALA A 3 6.684 -1.075 -4.028 1.00 10.00 H new ATOM 0 HB3 ALA A 3 7.165 0.629 -3.853 1.00 10.00 H new ATOM 40 N GLN A 4 9.593 1.333 -3.022 1.00 10.00 N ATOM 41 CA GLN A 4 10.680 2.315 -2.890 1.00 10.00 C ATOM 42 C GLN A 4 11.110 2.554 -1.436 1.00 10.00 C ATOM 43 O GLN A 4 12.264 2.843 -1.144 1.00 10.00 O ATOM 44 CB GLN A 4 10.232 3.640 -3.521 1.00 10.00 C ATOM 45 CG GLN A 4 10.259 3.600 -5.054 1.00 10.00 C ATOM 46 CD GLN A 4 10.457 5.004 -5.607 1.00 10.00 C ATOM 47 OE1 GLN A 4 11.540 5.416 -5.972 1.00 10.00 O ATOM 48 NE2 GLN A 4 9.440 5.832 -5.668 1.00 10.00 N ATOM 0 H GLN A 4 8.803 1.690 -3.560 1.00 10.00 H new ATOM 0 HA GLN A 4 11.549 1.908 -3.407 1.00 10.00 H new ATOM 0 HB2 GLN A 4 9.222 3.876 -3.185 1.00 10.00 H new ATOM 0 HB3 GLN A 4 10.880 4.443 -3.170 1.00 10.00 H new ATOM 0 HG2 GLN A 4 11.064 2.949 -5.395 1.00 10.00 H new ATOM 0 HG3 GLN A 4 9.327 3.179 -5.432 1.00 10.00 H new ATOM 0 HE21 GLN A 4 8.514 5.525 -5.371 1.00 10.00 H new ATOM 0 HE22 GLN A 4 9.576 6.782 -6.013 1.00 10.00 H new ATOM 57 N PHE A 5 10.157 2.382 -0.521 1.00 10.00 N ATOM 58 CA PHE A 5 10.367 2.359 0.919 1.00 10.00 C ATOM 59 C PHE A 5 10.888 1.028 1.422 1.00 10.00 C ATOM 60 O PHE A 5 11.866 0.999 2.144 1.00 10.00 O ATOM 61 CB PHE A 5 9.045 2.686 1.613 1.00 10.00 C ATOM 62 CG PHE A 5 9.202 2.995 3.084 1.00 10.00 C ATOM 63 CD1 PHE A 5 9.526 1.992 4.025 1.00 10.00 C ATOM 64 CD2 PHE A 5 9.011 4.319 3.512 1.00 10.00 C ATOM 65 CE1 PHE A 5 9.691 2.324 5.378 1.00 10.00 C ATOM 66 CE2 PHE A 5 9.101 4.624 4.875 1.00 10.00 C ATOM 67 CZ PHE A 5 9.493 3.645 5.802 1.00 10.00 C ATOM 0 H PHE A 5 9.179 2.250 -0.777 1.00 10.00 H new ATOM 0 HA PHE A 5 11.129 3.102 1.152 1.00 10.00 H new ATOM 0 HB2 PHE A 5 8.584 3.540 1.117 1.00 10.00 H new ATOM 0 HB3 PHE A 5 8.363 1.843 1.497 1.00 10.00 H new ATOM 0 HD1 PHE A 5 9.647 0.968 3.702 1.00 10.00 H new ATOM 0 HD2 PHE A 5 8.796 5.097 2.794 1.00 10.00 H new ATOM 0 HE1 PHE A 5 9.970 1.563 6.092 1.00 10.00 H new ATOM 0 HE2 PHE A 5 8.867 5.621 5.217 1.00 10.00 H new ATOM 0 HZ PHE A 5 9.641 3.909 6.839 1.00 10.00 H new ATOM 77 N LYS A 6 10.244 -0.083 1.062 1.00 10.00 N ATOM 78 CA LYS A 6 10.662 -1.432 1.477 1.00 10.00 C ATOM 79 C LYS A 6 12.090 -1.743 1.047 1.00 10.00 C ATOM 80 O LYS A 6 12.805 -2.398 1.789 1.00 10.00 O ATOM 81 CB LYS A 6 9.692 -2.493 0.937 1.00 10.00 C ATOM 82 CG LYS A 6 9.373 -3.523 2.023 1.00 10.00 C ATOM 83 CD LYS A 6 8.568 -4.682 1.430 1.00 10.00 C ATOM 84 CE LYS A 6 8.061 -5.603 2.544 1.00 10.00 C ATOM 85 NZ LYS A 6 8.994 -6.730 2.814 1.00 10.00 N ATOM 0 H LYS A 6 9.413 -0.077 0.471 1.00 10.00 H new ATOM 0 HA LYS A 6 10.636 -1.457 2.566 1.00 10.00 H new ATOM 0 HB2 LYS A 6 8.773 -2.016 0.598 1.00 10.00 H new ATOM 0 HB3 LYS A 6 10.131 -2.990 0.072 1.00 10.00 H new ATOM 0 HG2 LYS A 6 10.298 -3.899 2.461 1.00 10.00 H new ATOM 0 HG3 LYS A 6 8.808 -3.052 2.827 1.00 10.00 H new ATOM 0 HD2 LYS A 6 7.725 -4.293 0.859 1.00 10.00 H new ATOM 0 HD3 LYS A 6 9.190 -5.248 0.736 1.00 10.00 H new ATOM 0 HE2 LYS A 6 7.922 -5.023 3.456 1.00 10.00 H new ATOM 0 HE3 LYS A 6 7.085 -6.001 2.267 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 8.608 -7.325 3.575 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 9.108 -7.301 1.952 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 9.919 -6.353 3.104 1.00 10.00 H new ATOM 99 N GLU A 7 12.510 -1.182 -0.082 1.00 10.00 N ATOM 100 CA GLU A 7 13.889 -1.208 -0.550 1.00 10.00 C ATOM 101 C GLU A 7 14.797 -0.294 0.249 1.00 10.00 C ATOM 102 O GLU A 7 15.897 -0.708 0.588 1.00 10.00 O ATOM 103 CB GLU A 7 13.987 -0.855 -2.043 1.00 10.00 C ATOM 104 CG GLU A 7 14.080 -2.125 -2.887 1.00 10.00 C ATOM 105 CD GLU A 7 14.149 -1.757 -4.372 1.00 10.00 C ATOM 106 OE1 GLU A 7 15.212 -1.236 -4.778 1.00 10.00 O ATOM 107 OE2 GLU A 7 13.126 -1.954 -5.068 1.00 10.00 O ATOM 0 H GLU A 7 11.883 -0.683 -0.713 1.00 10.00 H new ATOM 0 HA GLU A 7 14.231 -2.232 -0.402 1.00 10.00 H new ATOM 0 HB2 GLU A 7 13.115 -0.274 -2.344 1.00 10.00 H new ATOM 0 HB3 GLU A 7 14.862 -0.230 -2.218 1.00 10.00 H new ATOM 0 HG2 GLU A 7 14.963 -2.697 -2.603 1.00 10.00 H new ATOM 0 HG3 GLU A 7 13.215 -2.761 -2.700 1.00 10.00 H new ATOM 114 N CYS A 8 14.343 0.906 0.604 1.00 10.00 N ATOM 115 CA CYS A 8 15.115 1.778 1.468 1.00 10.00 C ATOM 116 C CYS A 8 15.260 1.171 2.850 1.00 10.00 C ATOM 117 O CYS A 8 16.352 1.139 3.362 1.00 10.00 O ATOM 118 CB CYS A 8 14.468 3.149 1.577 1.00 10.00 C ATOM 119 SG CYS A 8 15.724 4.429 1.765 1.00 10.00 S ATOM 0 H CYS A 8 13.447 1.290 0.305 1.00 10.00 H new ATOM 0 HA CYS A 8 16.104 1.892 1.024 1.00 10.00 H new ATOM 0 HB2 CYS A 8 13.870 3.347 0.688 1.00 10.00 H new ATOM 0 HB3 CYS A 8 13.789 3.170 2.429 1.00 10.00 H new ATOM 124 N TYR A 9 14.207 0.632 3.444 1.00 10.00 N ATOM 125 CA TYR A 9 14.232 -0.023 4.744 1.00 10.00 C ATOM 126 C TYR A 9 15.160 -1.229 4.776 1.00 10.00 C ATOM 127 O TYR A 9 16.040 -1.281 5.623 1.00 10.00 O ATOM 128 CB TYR A 9 12.811 -0.439 5.103 1.00 10.00 C ATOM 129 CG TYR A 9 12.636 -0.731 6.567 1.00 10.00 C ATOM 130 CD1 TYR A 9 12.905 -2.014 7.086 1.00 10.00 C ATOM 131 CD2 TYR A 9 12.118 0.280 7.390 1.00 10.00 C ATOM 132 CE1 TYR A 9 12.601 -2.295 8.430 1.00 10.00 C ATOM 133 CE2 TYR A 9 11.773 -0.026 8.711 1.00 10.00 C ATOM 134 CZ TYR A 9 12.043 -1.289 9.254 1.00 10.00 C ATOM 135 OH TYR A 9 11.869 -1.446 10.588 1.00 10.00 O ATOM 0 H TYR A 9 13.279 0.638 3.020 1.00 10.00 H new ATOM 0 HA TYR A 9 14.623 0.684 5.475 1.00 10.00 H new ATOM 0 HB2 TYR A 9 12.122 0.354 4.811 1.00 10.00 H new ATOM 0 HB3 TYR A 9 12.541 -1.324 4.527 1.00 10.00 H new ATOM 0 HD1 TYR A 9 13.341 -2.775 6.456 1.00 10.00 H new ATOM 0 HD2 TYR A 9 11.987 1.282 7.009 1.00 10.00 H new ATOM 0 HE1 TYR A 9 12.793 -3.278 8.833 1.00 10.00 H new ATOM 0 HE2 TYR A 9 11.291 0.723 9.322 1.00 10.00 H new ATOM 0 HH TYR A 9 11.471 -0.633 10.964 1.00 10.00 H new ATOM 145 N ASP A 10 14.979 -2.184 3.860 1.00 10.00 N ATOM 146 CA ASP A 10 15.792 -3.408 3.776 1.00 10.00 C ATOM 147 C ASP A 10 17.271 -3.068 3.523 1.00 10.00 C ATOM 148 O ASP A 10 18.171 -3.465 4.267 1.00 10.00 O ATOM 149 CB ASP A 10 15.230 -4.306 2.653 1.00 10.00 C ATOM 150 CG ASP A 10 15.518 -5.798 2.842 1.00 10.00 C ATOM 151 OD1 ASP A 10 15.628 -6.231 4.012 1.00 10.00 O ATOM 152 OD2 ASP A 10 15.563 -6.504 1.812 1.00 10.00 O ATOM 0 H ASP A 10 14.254 -2.131 3.144 1.00 10.00 H new ATOM 0 HA ASP A 10 15.741 -3.943 4.724 1.00 10.00 H new ATOM 0 HB2 ASP A 10 14.152 -4.160 2.591 1.00 10.00 H new ATOM 0 HB3 ASP A 10 15.650 -3.984 1.700 1.00 10.00 H new ATOM 157 N THR A 11 17.518 -2.248 2.499 1.00 10.00 N ATOM 158 CA THR A 11 18.860 -1.786 2.099 1.00 10.00 C ATOM 159 C THR A 11 19.504 -0.881 3.149 1.00 10.00 C ATOM 160 O THR A 11 20.684 -1.056 3.456 1.00 10.00 O ATOM 161 CB THR A 11 18.837 -1.048 0.749 1.00 10.00 C ATOM 162 OG1 THR A 11 18.336 -1.888 -0.257 1.00 10.00 O ATOM 163 CG2 THR A 11 20.208 -0.576 0.268 1.00 10.00 C ATOM 0 H THR A 11 16.776 -1.875 1.907 1.00 10.00 H new ATOM 0 HA THR A 11 19.461 -2.690 2.003 1.00 10.00 H new ATOM 0 HB THR A 11 18.207 -0.176 0.924 1.00 10.00 H new ATOM 0 HG1 THR A 11 17.363 -1.783 -0.316 1.00 10.00 H new ATOM 0 HG21 THR A 11 20.102 -0.066 -0.690 1.00 10.00 H new ATOM 0 HG22 THR A 11 20.634 0.111 1.000 1.00 10.00 H new ATOM 0 HG23 THR A 11 20.868 -1.435 0.150 1.00 10.00 H new ATOM 171 N CYS A 12 18.747 0.041 3.755 1.00 10.00 N ATOM 172 CA CYS A 12 19.217 0.808 4.910 1.00 10.00 C ATOM 173 C CYS A 12 19.547 -0.159 6.044 1.00 10.00 C ATOM 174 O CYS A 12 20.621 -0.073 6.615 1.00 10.00 O ATOM 175 CB CYS A 12 18.207 1.865 5.373 1.00 10.00 C ATOM 176 SG CYS A 12 18.841 2.966 6.658 1.00 10.00 S ATOM 0 H CYS A 12 17.799 0.274 3.460 1.00 10.00 H new ATOM 0 HA CYS A 12 20.110 1.356 4.611 1.00 10.00 H new ATOM 0 HB2 CYS A 12 17.901 2.462 4.514 1.00 10.00 H new ATOM 0 HB3 CYS A 12 17.315 1.363 5.746 1.00 10.00 H new ATOM 0 HG CYS A 12 18.636 2.433 7.826 1.00 10.00 H new ATOM 181 N HIS A 13 18.715 -1.171 6.326 1.00 10.00 N ATOM 182 CA HIS A 13 18.996 -2.197 7.340 1.00 10.00 C ATOM 183 C HIS A 13 20.304 -2.949 7.120 1.00 10.00 C ATOM 184 O HIS A 13 20.900 -3.393 8.096 1.00 10.00 O ATOM 185 CB HIS A 13 17.874 -3.226 7.420 1.00 10.00 C ATOM 186 CG HIS A 13 17.776 -3.794 8.802 1.00 10.00 C ATOM 187 ND1 HIS A 13 18.341 -4.972 9.233 1.00 10.00 N ATOM 188 CD2 HIS A 13 17.099 -3.220 9.837 1.00 10.00 C ATOM 189 CE1 HIS A 13 17.995 -5.124 10.525 1.00 10.00 C ATOM 190 NE2 HIS A 13 17.226 -4.080 10.912 1.00 10.00 N ATOM 0 H HIS A 13 17.821 -1.302 5.853 1.00 10.00 H new ATOM 0 HA HIS A 13 19.079 -1.637 8.271 1.00 10.00 H new ATOM 0 HB2 HIS A 13 16.927 -2.762 7.144 1.00 10.00 H new ATOM 0 HB3 HIS A 13 18.057 -4.027 6.704 1.00 10.00 H new ATOM 0 HD2 HIS A 13 16.568 -2.279 9.820 1.00 10.00 H new ATOM 0 HE1 HIS A 13 18.286 -5.951 11.155 1.00 10.00 H new ATOM 0 HE2 HIS A 13 16.812 -3.950 11.835 1.00 10.00 H new ATOM 199 N LYS A 14 20.720 -3.124 5.862 1.00 10.00 N ATOM 200 CA LYS A 14 22.043 -3.641 5.485 1.00 10.00 C ATOM 201 C LYS A 14 23.169 -2.732 5.998 1.00 10.00 C ATOM 202 O LYS A 14 23.871 -3.142 6.912 1.00 10.00 O ATOM 203 CB LYS A 14 22.128 -3.868 3.973 1.00 10.00 C ATOM 204 CG LYS A 14 23.373 -4.675 3.608 1.00 10.00 C ATOM 205 CD LYS A 14 23.723 -4.434 2.136 1.00 10.00 C ATOM 206 CE LYS A 14 24.019 -5.772 1.472 1.00 10.00 C ATOM 207 NZ LYS A 14 24.873 -5.587 0.274 1.00 10.00 N ATOM 0 H LYS A 14 20.133 -2.905 5.057 1.00 10.00 H new ATOM 0 HA LYS A 14 22.178 -4.609 5.968 1.00 10.00 H new ATOM 0 HB2 LYS A 14 21.237 -4.393 3.630 1.00 10.00 H new ATOM 0 HB3 LYS A 14 22.149 -2.907 3.458 1.00 10.00 H new ATOM 0 HG2 LYS A 14 24.208 -4.383 4.244 1.00 10.00 H new ATOM 0 HG3 LYS A 14 23.196 -5.736 3.782 1.00 10.00 H new ATOM 0 HD2 LYS A 14 22.896 -3.937 1.629 1.00 10.00 H new ATOM 0 HD3 LYS A 14 24.588 -3.775 2.057 1.00 10.00 H new ATOM 0 HE2 LYS A 14 24.518 -6.433 2.181 1.00 10.00 H new ATOM 0 HE3 LYS A 14 23.085 -6.256 1.187 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 25.063 -6.511 -0.163 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 24.384 -4.974 -0.410 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 25.772 -5.145 0.553 1.00 10.00 H new ATOM 221 N GLU A 15 23.319 -1.523 5.454 1.00 10.00 N ATOM 222 CA GLU A 15 24.306 -0.513 5.917 1.00 10.00 C ATOM 223 C GLU A 15 24.099 -0.083 7.391 1.00 10.00 C ATOM 224 O GLU A 15 24.987 0.441 8.053 1.00 10.00 O ATOM 225 CB GLU A 15 24.251 0.707 4.980 1.00 10.00 C ATOM 226 CG GLU A 15 25.584 1.468 4.968 1.00 10.00 C ATOM 227 CD GLU A 15 25.486 2.761 4.150 1.00 10.00 C ATOM 228 OE1 GLU A 15 24.674 3.632 4.537 1.00 10.00 O ATOM 229 OE2 GLU A 15 26.208 2.856 3.131 1.00 10.00 O ATOM 0 H GLU A 15 22.756 -1.201 4.667 1.00 10.00 H new ATOM 0 HA GLU A 15 25.292 -0.975 5.880 1.00 10.00 H new ATOM 0 HB2 GLU A 15 24.009 0.380 3.969 1.00 10.00 H new ATOM 0 HB3 GLU A 15 23.452 1.376 5.299 1.00 10.00 H new ATOM 0 HG2 GLU A 15 25.878 1.705 5.991 1.00 10.00 H new ATOM 0 HG3 GLU A 15 26.364 0.831 4.551 1.00 10.00 H new ATOM 236 N CYS A 16 22.932 -0.362 7.964 1.00 10.00 N ATOM 237 CA CYS A 16 22.653 -0.127 9.372 1.00 10.00 C ATOM 238 C CYS A 16 23.229 -1.227 10.283 1.00 10.00 C ATOM 239 O CYS A 16 23.981 -0.976 11.225 1.00 10.00 O ATOM 240 CB CYS A 16 21.155 -0.015 9.603 1.00 10.00 C ATOM 241 SG CYS A 16 20.800 0.525 11.299 1.00 10.00 S ATOM 0 H CYS A 16 22.145 -0.763 7.454 1.00 10.00 H new ATOM 0 HA CYS A 16 23.144 0.810 9.634 1.00 10.00 H new ATOM 0 HB2 CYS A 16 20.726 0.693 8.894 1.00 10.00 H new ATOM 0 HB3 CYS A 16 20.681 -0.979 9.417 1.00 10.00 H new ATOM 246 N SER A 17 22.783 -2.470 10.071 1.00 10.00 N ATOM 247 CA SER A 17 23.293 -3.652 10.794 1.00 10.00 C ATOM 248 C SER A 17 24.803 -3.867 10.552 1.00 10.00 C ATOM 249 O SER A 17 25.458 -4.448 11.412 1.00 10.00 O ATOM 250 CB SER A 17 22.519 -4.909 10.362 1.00 10.00 C ATOM 251 OG SER A 17 22.019 -5.689 11.432 1.00 10.00 O ATOM 0 H SER A 17 22.055 -2.691 9.391 1.00 10.00 H new ATOM 0 HA SER A 17 23.145 -3.473 11.859 1.00 10.00 H new ATOM 0 HB2 SER A 17 21.685 -4.607 9.729 1.00 10.00 H new ATOM 0 HB3 SER A 17 23.173 -5.531 9.751 1.00 10.00 H new ATOM 0 HG SER A 17 21.540 -6.466 11.075 1.00 10.00 H new ATOM 257 N ASP A 18 25.355 -3.363 9.437 1.00 10.00 N ATOM 258 CA ASP A 18 26.802 -3.222 9.152 1.00 10.00 C ATOM 259 C ASP A 18 27.549 -2.525 10.290 1.00 10.00 C ATOM 260 O ASP A 18 28.587 -3.021 10.723 1.00 10.00 O ATOM 261 CB ASP A 18 26.997 -2.476 7.824 1.00 10.00 C ATOM 262 CG ASP A 18 28.421 -1.934 7.638 1.00 10.00 C ATOM 263 OD1 ASP A 18 29.348 -2.770 7.557 1.00 10.00 O ATOM 264 OD2 ASP A 18 28.547 -0.693 7.561 1.00 10.00 O ATOM 0 H ASP A 18 24.779 -3.024 8.667 1.00 10.00 H new ATOM 0 HA ASP A 18 27.229 -4.221 9.067 1.00 10.00 H new ATOM 0 HB2 ASP A 18 26.760 -3.148 6.999 1.00 10.00 H new ATOM 0 HB3 ASP A 18 26.290 -1.648 7.773 1.00 10.00 H new ATOM 269 N LYS A 19 26.965 -1.481 10.906 1.00 10.00 N ATOM 270 CA LYS A 19 27.529 -0.834 12.093 1.00 10.00 C ATOM 271 C LYS A 19 27.728 -1.767 13.295 1.00 10.00 C ATOM 272 O LYS A 19 28.273 -1.325 14.307 1.00 10.00 O ATOM 273 CB LYS A 19 26.649 0.370 12.468 1.00 10.00 C ATOM 274 CG LYS A 19 27.274 1.708 12.078 1.00 10.00 C ATOM 275 CD LYS A 19 27.697 2.540 13.287 1.00 10.00 C ATOM 276 CE LYS A 19 26.752 3.730 13.440 1.00 10.00 C ATOM 277 NZ LYS A 19 27.381 4.754 14.303 1.00 10.00 N ATOM 0 H LYS A 19 26.088 -1.066 10.590 1.00 10.00 H new ATOM 0 HA LYS A 19 28.536 -0.510 11.829 1.00 10.00 H new ATOM 0 HB2 LYS A 19 25.680 0.271 11.979 1.00 10.00 H new ATOM 0 HB3 LYS A 19 26.467 0.359 13.543 1.00 10.00 H new ATOM 0 HG2 LYS A 19 28.143 1.527 11.446 1.00 10.00 H new ATOM 0 HG3 LYS A 19 26.560 2.277 11.483 1.00 10.00 H new ATOM 0 HD2 LYS A 19 27.677 1.928 14.189 1.00 10.00 H new ATOM 0 HD3 LYS A 19 28.722 2.889 13.161 1.00 10.00 H new ATOM 0 HE2 LYS A 19 26.523 4.154 12.462 1.00 10.00 H new ATOM 0 HE3 LYS A 19 25.807 3.404 13.875 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 26.737 5.564 14.407 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 27.578 4.346 15.239 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 28.271 5.073 13.871 1.00 10.00 H new ATOM 291 N GLY A 20 27.225 -3.001 13.214 1.00 10.00 N ATOM 292 CA GLY A 20 27.283 -4.053 14.227 1.00 10.00 C ATOM 293 C GLY A 20 26.243 -3.868 15.329 1.00 10.00 C ATOM 294 O GLY A 20 26.356 -4.429 16.416 1.00 10.00 O ATOM 0 H GLY A 20 26.731 -3.312 12.377 1.00 10.00 H new ATOM 0 HA2 GLY A 20 27.131 -5.021 13.749 1.00 10.00 H new ATOM 0 HA3 GLY A 20 28.278 -4.069 14.671 1.00 10.00 H new ATOM 298 N ASN A 21 25.228 -3.046 15.057 1.00 10.00 N ATOM 299 CA ASN A 21 24.117 -2.792 15.961 1.00 10.00 C ATOM 300 C ASN A 21 23.098 -3.942 15.975 1.00 10.00 C ATOM 301 O ASN A 21 23.098 -4.845 15.139 1.00 10.00 O ATOM 302 CB ASN A 21 23.468 -1.440 15.619 1.00 10.00 C ATOM 303 CG ASN A 21 23.919 -0.336 16.555 1.00 10.00 C ATOM 304 OD1 ASN A 21 23.872 -0.451 17.765 1.00 10.00 O ATOM 305 ND2 ASN A 21 24.275 0.813 16.039 1.00 10.00 N ATOM 0 H ASN A 21 25.159 -2.529 14.180 1.00 10.00 H new ATOM 0 HA ASN A 21 24.508 -2.738 16.977 1.00 10.00 H new ATOM 0 HB2 ASN A 21 23.717 -1.169 14.593 1.00 10.00 H new ATOM 0 HB3 ASN A 21 22.383 -1.536 15.669 1.00 10.00 H new ATOM 0 HD21 ASN A 21 24.508 1.596 16.650 1.00 10.00 H new ATOM 0 HD22 ASN A 21 24.319 0.925 15.026 1.00 10.00 H new ATOM 312 N GLY A 22 22.147 -3.844 16.904 1.00 10.00 N ATOM 313 CA GLY A 22 21.026 -4.784 16.977 1.00 10.00 C ATOM 314 C GLY A 22 20.008 -4.544 15.859 1.00 10.00 C ATOM 315 O GLY A 22 19.756 -3.402 15.475 1.00 10.00 O ATOM 0 H GLY A 22 22.130 -3.119 17.621 1.00 10.00 H new ATOM 0 HA2 GLY A 22 21.403 -5.805 16.912 1.00 10.00 H new ATOM 0 HA3 GLY A 22 20.533 -4.687 17.944 1.00 10.00 H new ATOM 319 N PHE A 23 19.357 -5.622 15.410 1.00 10.00 N ATOM 320 CA PHE A 23 18.322 -5.616 14.357 1.00 10.00 C ATOM 321 C PHE A 23 17.202 -4.615 14.644 1.00 10.00 C ATOM 322 O PHE A 23 16.956 -3.769 13.798 1.00 10.00 O ATOM 323 CB PHE A 23 17.710 -7.022 14.197 1.00 10.00 C ATOM 324 CG PHE A 23 16.930 -7.243 12.906 1.00 10.00 C ATOM 325 CD1 PHE A 23 15.759 -6.515 12.579 1.00 10.00 C ATOM 326 CD2 PHE A 23 17.405 -8.211 11.999 1.00 10.00 C ATOM 327 CE1 PHE A 23 15.118 -6.731 11.343 1.00 10.00 C ATOM 328 CE2 PHE A 23 16.761 -8.419 10.769 1.00 10.00 C ATOM 329 CZ PHE A 23 15.626 -7.666 10.431 1.00 10.00 C ATOM 0 H PHE A 23 19.538 -6.556 15.778 1.00 10.00 H new ATOM 0 HA PHE A 23 18.818 -5.313 13.435 1.00 10.00 H new ATOM 0 HB2 PHE A 23 18.512 -7.759 14.250 1.00 10.00 H new ATOM 0 HB3 PHE A 23 17.047 -7.211 15.041 1.00 10.00 H new ATOM 0 HD1 PHE A 23 15.358 -5.795 13.277 1.00 10.00 H new ATOM 0 HD2 PHE A 23 18.274 -8.800 12.253 1.00 10.00 H new ATOM 0 HE1 PHE A 23 14.228 -6.171 11.096 1.00 10.00 H new ATOM 0 HE2 PHE A 23 17.140 -9.160 10.081 1.00 10.00 H new ATOM 0 HZ PHE A 23 15.147 -7.806 9.473 1.00 10.00 H new ATOM 339 N THR A 24 16.546 -4.723 15.806 1.00 10.00 N ATOM 340 CA THR A 24 15.453 -3.855 16.299 1.00 10.00 C ATOM 341 C THR A 24 15.837 -2.382 16.287 1.00 10.00 C ATOM 342 O THR A 24 15.146 -1.562 15.695 1.00 10.00 O ATOM 343 CB THR A 24 15.036 -4.274 17.729 1.00 10.00 C ATOM 344 OG1 THR A 24 14.054 -5.269 17.637 1.00 10.00 O ATOM 345 CG2 THR A 24 14.570 -3.143 18.669 1.00 10.00 C ATOM 0 H THR A 24 16.773 -5.461 16.472 1.00 10.00 H new ATOM 0 HA THR A 24 14.611 -3.984 15.618 1.00 10.00 H new ATOM 0 HB THR A 24 15.948 -4.639 18.202 1.00 10.00 H new ATOM 0 HG1 THR A 24 13.782 -5.545 18.537 1.00 10.00 H new ATOM 0 HG21 THR A 24 14.305 -3.562 19.640 1.00 10.00 H new ATOM 0 HG22 THR A 24 15.375 -2.419 18.794 1.00 10.00 H new ATOM 0 HG23 THR A 24 13.700 -2.647 18.238 1.00 10.00 H new ATOM 353 N PHE A 25 16.952 -2.042 16.938 1.00 10.00 N ATOM 354 CA PHE A 25 17.494 -0.687 16.912 1.00 10.00 C ATOM 355 C PHE A 25 17.688 -0.216 15.475 1.00 10.00 C ATOM 356 O PHE A 25 17.224 0.859 15.119 1.00 10.00 O ATOM 357 CB PHE A 25 18.811 -0.649 17.686 1.00 10.00 C ATOM 358 CG PHE A 25 19.547 0.662 17.505 1.00 10.00 C ATOM 359 CD1 PHE A 25 19.171 1.795 18.251 1.00 10.00 C ATOM 360 CD2 PHE A 25 20.556 0.769 16.527 1.00 10.00 C ATOM 361 CE1 PHE A 25 19.868 3.004 18.084 1.00 10.00 C ATOM 362 CE2 PHE A 25 21.236 1.982 16.345 1.00 10.00 C ATOM 363 CZ PHE A 25 20.917 3.091 17.149 1.00 10.00 C ATOM 0 H PHE A 25 17.500 -2.697 17.495 1.00 10.00 H new ATOM 0 HA PHE A 25 16.788 -0.008 17.390 1.00 10.00 H new ATOM 0 HB2 PHE A 25 18.612 -0.808 18.746 1.00 10.00 H new ATOM 0 HB3 PHE A 25 19.448 -1.469 17.355 1.00 10.00 H new ATOM 0 HD1 PHE A 25 18.349 1.735 18.950 1.00 10.00 H new ATOM 0 HD2 PHE A 25 20.806 -0.086 15.916 1.00 10.00 H new ATOM 0 HE1 PHE A 25 19.598 3.868 18.674 1.00 10.00 H new ATOM 0 HE2 PHE A 25 22.003 2.064 15.589 1.00 10.00 H new ATOM 0 HZ PHE A 25 21.477 4.009 17.049 1.00 10.00 H new ATOM 373 N CYS A 26 18.337 -1.032 14.643 1.00 10.00 N ATOM 374 CA CYS A 26 18.499 -0.736 13.244 1.00 10.00 C ATOM 375 C CYS A 26 17.182 -0.605 12.497 1.00 10.00 C ATOM 376 O CYS A 26 17.084 0.232 11.632 1.00 10.00 O ATOM 377 CB CYS A 26 19.402 -1.793 12.616 1.00 10.00 C ATOM 378 SG CYS A 26 21.067 -1.119 12.505 1.00 10.00 S ATOM 0 H CYS A 26 18.760 -1.913 14.933 1.00 10.00 H new ATOM 0 HA CYS A 26 18.967 0.245 13.161 1.00 10.00 H new ATOM 0 HB2 CYS A 26 19.399 -2.701 13.218 1.00 10.00 H new ATOM 0 HB3 CYS A 26 19.036 -2.066 11.626 1.00 10.00 H new ATOM 383 N GLU A 27 16.165 -1.379 12.841 1.00 10.00 N ATOM 384 CA GLU A 27 14.819 -1.300 12.302 1.00 10.00 C ATOM 385 C GLU A 27 14.191 0.030 12.670 1.00 10.00 C ATOM 386 O GLU A 27 14.066 0.866 11.793 1.00 10.00 O ATOM 387 CB GLU A 27 13.973 -2.482 12.800 1.00 10.00 C ATOM 388 CG GLU A 27 13.710 -3.495 11.688 1.00 10.00 C ATOM 389 CD GLU A 27 12.382 -4.253 11.846 1.00 10.00 C ATOM 390 OE1 GLU A 27 11.982 -4.463 13.014 1.00 10.00 O ATOM 391 OE2 GLU A 27 11.874 -4.744 10.812 1.00 10.00 O ATOM 0 H GLU A 27 16.262 -2.116 13.539 1.00 10.00 H new ATOM 0 HA GLU A 27 14.863 -1.362 11.215 1.00 10.00 H new ATOM 0 HB2 GLU A 27 14.485 -2.974 13.627 1.00 10.00 H new ATOM 0 HB3 GLU A 27 13.024 -2.112 13.188 1.00 10.00 H new ATOM 0 HG2 GLU A 27 13.711 -2.977 10.729 1.00 10.00 H new ATOM 0 HG3 GLU A 27 14.528 -4.215 11.663 1.00 10.00 H new ATOM 398 N MET A 28 13.893 0.268 13.950 1.00 10.00 N ATOM 399 CA MET A 28 13.283 1.499 14.472 1.00 10.00 C ATOM 400 C MET A 28 14.006 2.768 13.997 1.00 10.00 C ATOM 401 O MET A 28 13.408 3.837 13.882 1.00 10.00 O ATOM 402 CB MET A 28 13.293 1.443 16.014 1.00 10.00 C ATOM 403 CG MET A 28 12.031 2.045 16.643 1.00 10.00 C ATOM 404 SD MET A 28 12.248 3.680 17.396 1.00 10.00 S ATOM 405 CE MET A 28 10.576 3.905 18.062 1.00 10.00 C ATOM 0 H MET A 28 14.077 -0.418 14.682 1.00 10.00 H new ATOM 0 HA MET A 28 12.264 1.553 14.090 1.00 10.00 H new ATOM 0 HB2 MET A 28 13.392 0.406 16.334 1.00 10.00 H new ATOM 0 HB3 MET A 28 14.168 1.977 16.386 1.00 10.00 H new ATOM 0 HG2 MET A 28 11.260 2.116 15.876 1.00 10.00 H new ATOM 0 HG3 MET A 28 11.661 1.358 17.404 1.00 10.00 H new ATOM 0 HE1 MET A 28 10.513 4.868 18.569 1.00 10.00 H new ATOM 0 HE2 MET A 28 9.853 3.875 17.247 1.00 10.00 H new ATOM 0 HE3 MET A 28 10.356 3.107 18.771 1.00 10.00 H new ATOM 415 N LYS A 29 15.310 2.646 13.715 1.00 10.00 N ATOM 416 CA LYS A 29 16.128 3.702 13.127 1.00 10.00 C ATOM 417 C LYS A 29 15.960 3.836 11.610 1.00 10.00 C ATOM 418 O LYS A 29 15.639 4.928 11.167 1.00 10.00 O ATOM 419 CB LYS A 29 17.584 3.505 13.545 1.00 10.00 C ATOM 420 CG LYS A 29 18.319 4.848 13.492 1.00 10.00 C ATOM 421 CD LYS A 29 19.267 4.942 12.297 1.00 10.00 C ATOM 422 CE LYS A 29 19.982 6.293 12.317 1.00 10.00 C ATOM 423 NZ LYS A 29 19.036 7.412 12.052 1.00 10.00 N ATOM 0 H LYS A 29 15.832 1.789 13.895 1.00 10.00 H new ATOM 0 HA LYS A 29 15.775 4.656 13.518 1.00 10.00 H new ATOM 0 HB2 LYS A 29 17.631 3.093 14.553 1.00 10.00 H new ATOM 0 HB3 LYS A 29 18.069 2.787 12.884 1.00 10.00 H new ATOM 0 HG2 LYS A 29 17.590 5.657 13.440 1.00 10.00 H new ATOM 0 HG3 LYS A 29 18.884 4.987 14.414 1.00 10.00 H new ATOM 0 HD2 LYS A 29 19.996 4.132 12.333 1.00 10.00 H new ATOM 0 HD3 LYS A 29 18.710 4.828 11.367 1.00 10.00 H new ATOM 0 HE2 LYS A 29 20.459 6.440 13.286 1.00 10.00 H new ATOM 0 HE3 LYS A 29 20.774 6.299 11.568 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 19.573 8.277 11.837 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 18.430 7.170 11.242 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 18.443 7.572 12.892 1.00 10.00 H new ATOM 437 N CYS A 30 16.215 2.772 10.849 1.00 10.00 N ATOM 438 CA CYS A 30 15.959 2.638 9.402 1.00 10.00 C ATOM 439 C CYS A 30 14.529 2.973 8.968 1.00 10.00 C ATOM 440 O CYS A 30 14.337 3.421 7.842 1.00 10.00 O ATOM 441 CB CYS A 30 16.232 1.202 8.960 1.00 10.00 C ATOM 442 SG CYS A 30 17.989 0.766 9.012 1.00 10.00 S ATOM 0 H CYS A 30 16.630 1.927 11.242 1.00 10.00 H new ATOM 0 HA CYS A 30 16.626 3.362 8.934 1.00 10.00 H new ATOM 0 HB2 CYS A 30 15.675 0.519 9.601 1.00 10.00 H new ATOM 0 HB3 CYS A 30 15.859 1.063 7.945 1.00 10.00 H new ATOM 0 HG CYS A 30 18.303 0.372 10.210 1.00 10.00 H new ATOM 447 N ASP A 31 13.568 2.752 9.868 1.00 10.00 N ATOM 448 CA ASP A 31 12.151 3.122 9.798 1.00 10.00 C ATOM 449 C ASP A 31 12.016 4.630 9.663 1.00 10.00 C ATOM 450 O ASP A 31 11.660 5.153 8.614 1.00 10.00 O ATOM 451 CB ASP A 31 11.415 2.583 11.057 1.00 10.00 C ATOM 452 CG ASP A 31 9.936 2.311 10.793 1.00 10.00 C ATOM 453 OD1 ASP A 31 9.339 3.056 9.990 1.00 10.00 O ATOM 454 OD2 ASP A 31 9.458 1.302 11.359 1.00 10.00 O ATOM 0 H ASP A 31 13.779 2.268 10.740 1.00 10.00 H new ATOM 0 HA ASP A 31 11.689 2.673 8.919 1.00 10.00 H new ATOM 0 HB2 ASP A 31 11.897 1.664 11.391 1.00 10.00 H new ATOM 0 HB3 ASP A 31 11.510 3.306 11.868 1.00 10.00 H new ATOM 459 N THR A 32 12.422 5.336 10.717 1.00 10.00 N ATOM 460 CA THR A 32 12.398 6.802 10.748 1.00 10.00 C ATOM 461 C THR A 32 13.429 7.422 9.784 1.00 10.00 C ATOM 462 O THR A 32 13.228 8.560 9.379 1.00 10.00 O ATOM 463 CB THR A 32 12.608 7.305 12.197 1.00 10.00 C ATOM 464 OG1 THR A 32 11.441 7.235 12.991 1.00 10.00 O ATOM 465 CG2 THR A 32 13.081 8.751 12.364 1.00 10.00 C ATOM 0 H THR A 32 12.777 4.911 11.574 1.00 10.00 H new ATOM 0 HA THR A 32 11.417 7.128 10.402 1.00 10.00 H new ATOM 0 HB THR A 32 13.393 6.619 12.516 1.00 10.00 H new ATOM 0 HG1 THR A 32 11.639 7.564 13.893 1.00 10.00 H new ATOM 0 HG21 THR A 32 13.189 8.978 13.425 1.00 10.00 H new ATOM 0 HG22 THR A 32 14.042 8.879 11.866 1.00 10.00 H new ATOM 0 HG23 THR A 32 12.349 9.427 11.921 1.00 10.00 H new ATOM 473 N ASP A 33 14.532 6.735 9.437 1.00 10.00 N ATOM 474 CA ASP A 33 15.558 7.178 8.481 1.00 10.00 C ATOM 475 C ASP A 33 14.914 7.493 7.130 1.00 10.00 C ATOM 476 O ASP A 33 14.696 8.651 6.759 1.00 10.00 O ATOM 477 CB ASP A 33 16.677 6.106 8.356 1.00 10.00 C ATOM 478 CG ASP A 33 17.882 6.498 7.486 1.00 10.00 C ATOM 479 OD1 ASP A 33 17.780 7.456 6.695 1.00 10.00 O ATOM 480 OD2 ASP A 33 18.954 5.910 7.759 1.00 10.00 O ATOM 0 H ASP A 33 14.740 5.818 9.833 1.00 10.00 H new ATOM 0 HA ASP A 33 16.023 8.093 8.847 1.00 10.00 H new ATOM 0 HB2 ASP A 33 17.037 5.865 9.356 1.00 10.00 H new ATOM 0 HB3 ASP A 33 16.238 5.196 7.948 1.00 10.00 H new ATOM 485 N CYS A 34 14.557 6.428 6.418 1.00 10.00 N ATOM 486 CA CYS A 34 13.967 6.540 5.105 1.00 10.00 C ATOM 487 C CYS A 34 12.453 6.572 5.262 1.00 10.00 C ATOM 488 O CYS A 34 11.788 5.559 5.080 1.00 10.00 O ATOM 489 CB CYS A 34 14.458 5.409 4.203 1.00 10.00 C ATOM 490 SG CYS A 34 14.629 5.950 2.488 1.00 10.00 S ATOM 0 H CYS A 34 14.672 5.468 6.742 1.00 10.00 H new ATOM 0 HA CYS A 34 14.274 7.464 4.615 1.00 10.00 H new ATOM 0 HB2 CYS A 34 15.418 5.044 4.567 1.00 10.00 H new ATOM 0 HB3 CYS A 34 13.759 4.574 4.253 1.00 10.00 H new