USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 231 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= 0.331 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.356 X(o=0.69,f=0.74) USER MOD Set 2.1: A 7 GLN : amide:sc= 0.189 K(o=0.68,f=-1.5) USER MOD Set 2.2: A 17 THR OG1 : rot -150:sc= 0.49 USER MOD Single : A 1 THR N :NH3+ -139:sc= 0.0651 (180deg=-0.0449) USER MOD Single : A 1 THR OG1 : rot 151:sc= 1.37 USER MOD Single : A 2 GLN : amide:sc= 0.413 K(o=0.41,f=-4.8!) USER MOD Single : A 3 SER OG : rot 180:sc= 0.0158 USER MOD Single : A 4 HIS : no HD1:sc=-0.000241 X(o=-0.00024,f=-0.28) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -10:sc= 1.22 USER MOD Single : A 26 GLN : amide:sc= -0.454 X(o=-0.45,f=-0.5) USER MOD Single : A 29 ASN : amide:sc= 0.679 K(o=0.68,f=-0.041) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -63:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -1.614 -10.023 -10.811 1.00 0.00 N ATOM 2 CA THR A 1 -2.433 -9.253 -9.821 1.00 0.00 C ATOM 3 C THR A 1 -2.025 -7.764 -9.722 1.00 0.00 C ATOM 4 O THR A 1 -2.508 -6.976 -10.532 1.00 0.00 O ATOM 5 CB THR A 1 -2.407 -9.909 -8.425 1.00 0.00 C ATOM 6 OG1 THR A 1 -1.052 -10.133 -8.106 1.00 0.00 O ATOM 7 CG2 THR A 1 -3.143 -11.253 -8.401 1.00 0.00 C ATOM 0 H1 THR A 1 -2.231 -10.667 -11.346 1.00 0.00 H new ATOM 0 H2 THR A 1 -1.151 -9.362 -11.467 1.00 0.00 H new ATOM 0 H3 THR A 1 -0.890 -10.575 -10.308 1.00 0.00 H new ATOM 0 HA THR A 1 -3.454 -9.282 -10.201 1.00 0.00 H new ATOM 0 HB THR A 1 -2.906 -9.252 -7.712 1.00 0.00 H new ATOM 0 HG1 THR A 1 -0.934 -10.094 -7.134 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.097 -11.675 -7.397 1.00 0.00 H new ATOM 0 HG22 THR A 1 -4.185 -11.102 -8.684 1.00 0.00 H new ATOM 0 HG23 THR A 1 -2.671 -11.939 -9.105 1.00 0.00 H new ATOM 17 N GLN A 2 -1.091 -7.384 -8.835 1.00 0.00 N ATOM 18 CA GLN A 2 -0.441 -6.056 -8.817 1.00 0.00 C ATOM 19 C GLN A 2 0.499 -5.825 -10.027 1.00 0.00 C ATOM 20 O GLN A 2 1.704 -5.649 -9.915 1.00 0.00 O ATOM 21 CB GLN A 2 0.245 -5.828 -7.457 1.00 0.00 C ATOM 22 CG GLN A 2 -0.782 -5.533 -6.352 1.00 0.00 C ATOM 23 CD GLN A 2 -1.476 -4.181 -6.528 1.00 0.00 C ATOM 24 OE1 GLN A 2 -0.956 -3.131 -6.199 1.00 0.00 O ATOM 25 NE2 GLN A 2 -2.674 -4.144 -7.083 1.00 0.00 N ATOM 0 H GLN A 2 -0.757 -8.001 -8.094 1.00 0.00 H new ATOM 0 HA GLN A 2 -1.215 -5.297 -8.931 1.00 0.00 H new ATOM 0 HB2 GLN A 2 0.827 -6.710 -7.189 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.945 -4.996 -7.536 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.533 -6.323 -6.342 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.282 -5.556 -5.384 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.131 -5.010 -7.368 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.142 -3.249 -7.227 1.00 0.00 H new ATOM 34 N SER A 3 -0.111 -5.832 -11.214 1.00 0.00 N ATOM 35 CA SER A 3 0.493 -5.582 -12.530 1.00 0.00 C ATOM 36 C SER A 3 1.000 -4.122 -12.674 1.00 0.00 C ATOM 37 O SER A 3 1.988 -3.863 -13.353 1.00 0.00 O ATOM 38 CB SER A 3 -0.529 -5.960 -13.625 1.00 0.00 C ATOM 39 OG SER A 3 -1.274 -7.133 -13.274 1.00 0.00 O ATOM 0 H SER A 3 -1.110 -6.026 -11.289 1.00 0.00 H new ATOM 0 HA SER A 3 1.379 -6.207 -12.642 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.215 -5.128 -13.785 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.007 -6.129 -14.567 1.00 0.00 H new ATOM 0 HG SER A 3 -1.912 -7.341 -13.988 1.00 0.00 H new ATOM 45 N HIS A 4 0.327 -3.196 -11.978 1.00 0.00 N ATOM 46 CA HIS A 4 0.782 -1.851 -11.614 1.00 0.00 C ATOM 47 C HIS A 4 0.713 -1.680 -10.072 1.00 0.00 C ATOM 48 O HIS A 4 -0.214 -2.179 -9.430 1.00 0.00 O ATOM 49 CB HIS A 4 -0.079 -0.808 -12.347 1.00 0.00 C ATOM 50 CG HIS A 4 -0.013 -0.899 -13.854 1.00 0.00 C ATOM 51 ND1 HIS A 4 -0.713 -1.878 -14.563 1.00 0.00 N ATOM 52 CD2 HIS A 4 0.667 -0.116 -14.750 1.00 0.00 C ATOM 53 CE1 HIS A 4 -0.411 -1.664 -15.844 1.00 0.00 C ATOM 54 NE2 HIS A 4 0.409 -0.616 -16.011 1.00 0.00 N ATOM 0 H HIS A 4 -0.614 -3.381 -11.631 1.00 0.00 H new ATOM 0 HA HIS A 4 1.818 -1.704 -11.918 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.116 -0.924 -12.032 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.238 0.189 -12.040 1.00 0.00 H new ATOM 0 HD2 HIS A 4 1.289 0.734 -14.514 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -0.785 -2.268 -16.657 1.00 0.00 H new ATOM 0 HE2 HIS A 4 0.771 -0.259 -16.895 1.00 0.00 H new ATOM 62 N ALA A 5 1.704 -1.018 -9.467 1.00 0.00 N ATOM 63 CA ALA A 5 1.899 -0.960 -8.007 1.00 0.00 C ATOM 64 C ALA A 5 0.938 0.006 -7.264 1.00 0.00 C ATOM 65 O ALA A 5 1.220 1.198 -7.129 1.00 0.00 O ATOM 66 CB ALA A 5 3.377 -0.634 -7.737 1.00 0.00 C ATOM 0 H ALA A 5 2.410 -0.495 -9.985 1.00 0.00 H new ATOM 0 HA ALA A 5 1.641 -1.936 -7.595 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.548 -0.585 -6.662 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.006 -1.412 -8.170 1.00 0.00 H new ATOM 0 HB3 ALA A 5 3.626 0.327 -8.188 1.00 0.00 H new ATOM 72 N GLY A 6 -0.197 -0.504 -6.776 1.00 0.00 N ATOM 73 CA GLY A 6 -1.199 0.232 -5.989 1.00 0.00 C ATOM 74 C GLY A 6 -0.956 0.254 -4.463 1.00 0.00 C ATOM 75 O GLY A 6 0.084 -0.177 -3.966 1.00 0.00 O ATOM 0 H GLY A 6 -0.456 -1.480 -6.923 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.236 1.260 -6.349 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.179 -0.207 -6.178 1.00 0.00 H new ATOM 79 N GLN A 7 -1.928 0.774 -3.702 1.00 0.00 N ATOM 80 CA GLN A 7 -1.878 0.944 -2.237 1.00 0.00 C ATOM 81 C GLN A 7 -2.670 -0.145 -1.453 1.00 0.00 C ATOM 82 O GLN A 7 -3.561 -0.795 -1.998 1.00 0.00 O ATOM 83 CB GLN A 7 -2.380 2.367 -1.914 1.00 0.00 C ATOM 84 CG GLN A 7 -1.880 2.903 -0.558 1.00 0.00 C ATOM 85 CD GLN A 7 -2.483 4.243 -0.152 1.00 0.00 C ATOM 86 OE1 GLN A 7 -3.157 4.921 -0.910 1.00 0.00 O ATOM 87 NE2 GLN A 7 -2.263 4.658 1.084 1.00 0.00 N ATOM 0 H GLN A 7 -2.807 1.102 -4.102 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.848 0.816 -1.904 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.059 3.045 -2.704 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.470 2.368 -1.917 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.104 2.168 0.215 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.795 3.003 -0.598 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.700 4.093 1.719 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.657 5.544 1.402 1.00 0.00 H new ATOM 96 N CYS A 8 -2.336 -0.344 -0.171 1.00 0.00 N ATOM 97 CA CYS A 8 -3.035 -1.245 0.771 1.00 0.00 C ATOM 98 C CYS A 8 -4.043 -0.529 1.710 1.00 0.00 C ATOM 99 O CYS A 8 -5.120 -1.043 2.001 1.00 0.00 O ATOM 100 CB CYS A 8 -1.983 -1.989 1.618 1.00 0.00 C ATOM 101 SG CYS A 8 -0.670 -2.809 0.682 1.00 0.00 S ATOM 0 H CYS A 8 -1.544 0.133 0.260 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.626 -1.932 0.166 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.526 -1.277 2.305 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.493 -2.736 2.226 1.00 0.00 H new ATOM 106 N GLY A 9 -3.620 0.617 2.261 1.00 0.00 N ATOM 107 CA GLY A 9 -4.164 1.254 3.474 1.00 0.00 C ATOM 108 C GLY A 9 -3.023 1.570 4.457 1.00 0.00 C ATOM 109 O GLY A 9 -2.585 0.699 5.205 1.00 0.00 O ATOM 0 H GLY A 9 -2.853 1.153 1.856 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.691 2.170 3.209 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.891 0.594 3.947 1.00 0.00 H new ATOM 113 N GLY A 10 -2.448 2.776 4.367 1.00 0.00 N ATOM 114 CA GLY A 10 -1.152 3.111 4.977 1.00 0.00 C ATOM 115 C GLY A 10 -1.184 4.017 6.219 1.00 0.00 C ATOM 116 O GLY A 10 -2.241 4.434 6.691 1.00 0.00 O ATOM 0 H GLY A 10 -2.872 3.555 3.864 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.653 2.180 5.248 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.535 3.594 4.220 1.00 0.00 H new ATOM 120 N ILE A 11 0.001 4.382 6.728 1.00 0.00 N ATOM 121 CA ILE A 11 0.140 5.379 7.805 1.00 0.00 C ATOM 122 C ILE A 11 -0.608 6.691 7.443 1.00 0.00 C ATOM 123 O ILE A 11 -0.477 7.207 6.332 1.00 0.00 O ATOM 124 CB ILE A 11 1.631 5.618 8.149 1.00 0.00 C ATOM 125 CG1 ILE A 11 2.330 4.297 8.552 1.00 0.00 C ATOM 126 CG2 ILE A 11 1.770 6.654 9.283 1.00 0.00 C ATOM 127 CD1 ILE A 11 3.812 4.469 8.915 1.00 0.00 C ATOM 0 H ILE A 11 0.890 3.997 6.407 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.330 4.986 8.707 1.00 0.00 H new ATOM 0 HB ILE A 11 2.118 6.007 7.255 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.805 3.863 9.403 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.247 3.586 7.730 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.825 6.807 9.509 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.325 7.599 8.969 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.258 6.290 10.173 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.235 3.502 9.187 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.352 4.873 8.059 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.903 5.154 9.758 1.00 0.00 H new ATOM 139 N GLY A 12 -1.465 7.195 8.339 1.00 0.00 N ATOM 140 CA GLY A 12 -2.397 8.301 8.059 1.00 0.00 C ATOM 141 C GLY A 12 -3.585 7.918 7.148 1.00 0.00 C ATOM 142 O GLY A 12 -4.740 8.070 7.541 1.00 0.00 O ATOM 0 H GLY A 12 -1.534 6.843 9.294 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.787 8.680 9.004 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.845 9.116 7.592 1.00 0.00 H new ATOM 146 N TYR A 13 -3.322 7.392 5.942 1.00 0.00 N ATOM 147 CA TYR A 13 -4.339 6.898 4.989 1.00 0.00 C ATOM 148 C TYR A 13 -5.004 5.566 5.444 1.00 0.00 C ATOM 149 O TYR A 13 -4.962 4.547 4.749 1.00 0.00 O ATOM 150 CB TYR A 13 -3.722 6.834 3.570 1.00 0.00 C ATOM 151 CG TYR A 13 -4.678 7.002 2.382 1.00 0.00 C ATOM 152 CD1 TYR A 13 -6.011 6.518 2.419 1.00 0.00 C ATOM 153 CD2 TYR A 13 -4.217 7.654 1.213 1.00 0.00 C ATOM 154 CE1 TYR A 13 -6.857 6.669 1.297 1.00 0.00 C ATOM 155 CE2 TYR A 13 -5.065 7.801 0.096 1.00 0.00 C ATOM 156 CZ TYR A 13 -6.376 7.298 0.134 1.00 0.00 C ATOM 157 OH TYR A 13 -7.178 7.413 -0.954 1.00 0.00 O ATOM 0 H TYR A 13 -2.370 7.294 5.589 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.168 7.606 4.963 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.956 7.607 3.499 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.217 5.874 3.464 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.381 6.032 3.309 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.209 8.041 1.176 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.872 6.302 1.332 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.706 8.302 -0.791 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.693 7.873 -1.671 1.00 0.00 H new ATOM 167 N SER A 14 -5.660 5.602 6.607 1.00 0.00 N ATOM 168 CA SER A 14 -6.411 4.498 7.218 1.00 0.00 C ATOM 169 C SER A 14 -7.851 4.417 6.669 1.00 0.00 C ATOM 170 O SER A 14 -8.800 4.912 7.275 1.00 0.00 O ATOM 171 CB SER A 14 -6.396 4.669 8.745 1.00 0.00 C ATOM 172 OG SER A 14 -6.962 3.521 9.357 1.00 0.00 O ATOM 0 H SER A 14 -5.684 6.446 7.179 1.00 0.00 H new ATOM 0 HA SER A 14 -5.931 3.554 6.960 1.00 0.00 H new ATOM 0 HB2 SER A 14 -5.374 4.814 9.095 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.959 5.559 9.027 1.00 0.00 H new ATOM 0 HG SER A 14 -6.951 3.630 10.331 1.00 0.00 H new ATOM 178 N GLY A 15 -8.016 3.835 5.478 1.00 0.00 N ATOM 179 CA GLY A 15 -9.327 3.681 4.834 1.00 0.00 C ATOM 180 C GLY A 15 -9.304 2.969 3.465 1.00 0.00 C ATOM 181 O GLY A 15 -8.259 2.465 3.054 1.00 0.00 O ATOM 0 H GLY A 15 -7.243 3.456 4.930 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.981 3.124 5.505 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.769 4.669 4.705 1.00 0.00 H new ATOM 185 N PRO A 16 -10.454 2.917 2.761 1.00 0.00 N ATOM 186 CA PRO A 16 -10.636 2.211 1.484 1.00 0.00 C ATOM 187 C PRO A 16 -9.714 2.647 0.316 1.00 0.00 C ATOM 188 O PRO A 16 -10.157 3.265 -0.647 1.00 0.00 O ATOM 189 CB PRO A 16 -12.133 2.362 1.158 1.00 0.00 C ATOM 190 CG PRO A 16 -12.778 2.510 2.533 1.00 0.00 C ATOM 191 CD PRO A 16 -11.750 3.363 3.269 1.00 0.00 C ATOM 0 HA PRO A 16 -10.329 1.172 1.601 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.322 3.232 0.529 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.518 1.493 0.624 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.751 2.999 2.478 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.932 1.546 3.018 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.906 4.424 3.075 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -11.820 3.223 4.348 1.00 0.00 H new ATOM 199 N THR A 17 -8.435 2.268 0.364 1.00 0.00 N ATOM 200 CA THR A 17 -7.474 2.286 -0.760 1.00 0.00 C ATOM 201 C THR A 17 -6.757 0.925 -0.865 1.00 0.00 C ATOM 202 O THR A 17 -5.577 0.776 -0.554 1.00 0.00 O ATOM 203 CB THR A 17 -6.535 3.506 -0.667 1.00 0.00 C ATOM 204 OG1 THR A 17 -5.661 3.561 -1.776 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.695 3.576 0.613 1.00 0.00 C ATOM 0 H THR A 17 -8.013 1.922 1.226 1.00 0.00 H new ATOM 0 HA THR A 17 -8.005 2.416 -1.703 1.00 0.00 H new ATOM 0 HB THR A 17 -7.210 4.361 -0.655 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.822 3.993 -1.510 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.067 4.467 0.588 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.355 3.622 1.479 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.065 2.689 0.684 1.00 0.00 H new ATOM 213 N VAL A 18 -7.539 -0.100 -1.234 1.00 0.00 N ATOM 214 CA VAL A 18 -7.211 -1.533 -1.140 1.00 0.00 C ATOM 215 C VAL A 18 -6.877 -2.192 -2.500 1.00 0.00 C ATOM 216 O VAL A 18 -7.644 -2.121 -3.460 1.00 0.00 O ATOM 217 CB VAL A 18 -8.352 -2.271 -0.399 1.00 0.00 C ATOM 218 CG1 VAL A 18 -9.681 -2.294 -1.176 1.00 0.00 C ATOM 219 CG2 VAL A 18 -7.953 -3.708 -0.023 1.00 0.00 C ATOM 0 H VAL A 18 -8.467 0.055 -1.627 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.289 -1.620 -0.565 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.516 -1.691 0.509 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.433 -2.828 -0.595 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -10.017 -1.272 -1.353 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.535 -2.798 -2.131 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -8.781 -4.192 0.495 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.714 -4.268 -0.927 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -7.080 -3.684 0.630 1.00 0.00 H new ATOM 229 N CYS A 19 -5.722 -2.857 -2.580 1.00 0.00 N ATOM 230 CA CYS A 19 -5.232 -3.600 -3.746 1.00 0.00 C ATOM 231 C CYS A 19 -5.851 -5.003 -3.969 1.00 0.00 C ATOM 232 O CYS A 19 -6.464 -5.597 -3.084 1.00 0.00 O ATOM 233 CB CYS A 19 -3.714 -3.749 -3.589 1.00 0.00 C ATOM 234 SG CYS A 19 -3.193 -4.672 -2.120 1.00 0.00 S ATOM 0 H CYS A 19 -5.071 -2.894 -1.796 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.530 -3.023 -4.622 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.318 -4.247 -4.474 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.267 -2.756 -3.555 1.00 0.00 H new ATOM 239 N ALA A 20 -5.569 -5.590 -5.140 1.00 0.00 N ATOM 240 CA ALA A 20 -5.523 -7.051 -5.303 1.00 0.00 C ATOM 241 C ALA A 20 -4.198 -7.633 -4.755 1.00 0.00 C ATOM 242 O ALA A 20 -3.192 -6.933 -4.690 1.00 0.00 O ATOM 243 CB ALA A 20 -5.713 -7.400 -6.787 1.00 0.00 C ATOM 0 H ALA A 20 -5.368 -5.071 -5.995 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.331 -7.500 -4.726 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.680 -8.482 -6.913 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.678 -7.024 -7.129 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.917 -6.942 -7.373 1.00 0.00 H new ATOM 249 N SER A 21 -4.171 -8.918 -4.396 1.00 0.00 N ATOM 250 CA SER A 21 -3.048 -9.557 -3.689 1.00 0.00 C ATOM 251 C SER A 21 -1.652 -9.358 -4.326 1.00 0.00 C ATOM 252 O SER A 21 -1.371 -9.912 -5.392 1.00 0.00 O ATOM 253 CB SER A 21 -3.335 -11.057 -3.514 1.00 0.00 C ATOM 254 OG SER A 21 -4.589 -11.246 -2.879 1.00 0.00 O ATOM 0 H SER A 21 -4.940 -9.559 -4.590 1.00 0.00 H new ATOM 0 HA SER A 21 -2.990 -9.046 -2.728 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.333 -11.551 -4.486 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.546 -11.519 -2.921 1.00 0.00 H new ATOM 0 HG SER A 21 -4.762 -12.205 -2.775 1.00 0.00 H new ATOM 260 N GLY A 22 -0.777 -8.622 -3.636 1.00 0.00 N ATOM 261 CA GLY A 22 0.682 -8.790 -3.704 1.00 0.00 C ATOM 262 C GLY A 22 1.182 -10.025 -2.913 1.00 0.00 C ATOM 263 O GLY A 22 0.593 -11.102 -3.003 1.00 0.00 O ATOM 0 H GLY A 22 -1.066 -7.877 -3.001 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.984 -8.886 -4.747 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.165 -7.894 -3.313 1.00 0.00 H new ATOM 267 N THR A 23 2.242 -9.853 -2.124 1.00 0.00 N ATOM 268 CA THR A 23 2.779 -10.763 -1.087 1.00 0.00 C ATOM 269 C THR A 23 2.728 -10.125 0.317 1.00 0.00 C ATOM 270 O THR A 23 2.372 -10.778 1.298 1.00 0.00 O ATOM 271 CB THR A 23 4.222 -11.192 -1.441 1.00 0.00 C ATOM 272 OG1 THR A 23 4.685 -12.170 -0.535 1.00 0.00 O ATOM 273 CG2 THR A 23 5.293 -10.092 -1.501 1.00 0.00 C ATOM 0 H THR A 23 2.802 -9.003 -2.192 1.00 0.00 H new ATOM 0 HA THR A 23 2.145 -11.649 -1.064 1.00 0.00 H new ATOM 0 HB THR A 23 4.109 -11.560 -2.461 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.599 -12.431 -0.774 1.00 0.00 H new ATOM 0 HG21 THR A 23 6.255 -10.535 -1.759 1.00 0.00 H new ATOM 0 HG22 THR A 23 5.017 -9.357 -2.257 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.368 -9.603 -0.529 1.00 0.00 H new ATOM 281 N THR A 24 3.042 -8.829 0.409 1.00 0.00 N ATOM 282 CA THR A 24 3.034 -8.015 1.636 1.00 0.00 C ATOM 283 C THR A 24 2.578 -6.550 1.386 1.00 0.00 C ATOM 284 O THR A 24 1.475 -6.328 0.884 1.00 0.00 O ATOM 285 CB THR A 24 4.377 -8.100 2.405 1.00 0.00 C ATOM 286 OG1 THR A 24 5.408 -7.394 1.757 1.00 0.00 O ATOM 287 CG2 THR A 24 4.915 -9.507 2.696 1.00 0.00 C ATOM 0 H THR A 24 3.323 -8.289 -0.409 1.00 0.00 H new ATOM 0 HA THR A 24 2.277 -8.453 2.287 1.00 0.00 H new ATOM 0 HB THR A 24 4.107 -7.651 3.361 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.107 -7.121 0.865 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.858 -9.431 3.238 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.192 -10.055 3.301 1.00 0.00 H new ATOM 0 HG23 THR A 24 5.078 -10.036 1.757 1.00 0.00 H new ATOM 295 N CYS A 25 3.384 -5.547 1.777 1.00 0.00 N ATOM 296 CA CYS A 25 3.171 -4.112 1.562 1.00 0.00 C ATOM 297 C CYS A 25 4.456 -3.289 1.877 1.00 0.00 C ATOM 298 O CYS A 25 4.847 -3.131 3.035 1.00 0.00 O ATOM 299 CB CYS A 25 1.943 -3.600 2.345 1.00 0.00 C ATOM 300 SG CYS A 25 1.165 -2.152 1.590 1.00 0.00 S ATOM 0 H CYS A 25 4.251 -5.732 2.281 1.00 0.00 H new ATOM 0 HA CYS A 25 2.955 -3.965 0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.208 -4.402 2.419 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.247 -3.352 3.362 1.00 0.00 H new ATOM 305 N GLN A 26 5.123 -2.767 0.846 1.00 0.00 N ATOM 306 CA GLN A 26 6.314 -1.909 0.914 1.00 0.00 C ATOM 307 C GLN A 26 5.955 -0.421 1.191 1.00 0.00 C ATOM 308 O GLN A 26 4.852 0.021 0.885 1.00 0.00 O ATOM 309 CB GLN A 26 7.086 -2.122 -0.407 1.00 0.00 C ATOM 310 CG GLN A 26 8.317 -1.227 -0.612 1.00 0.00 C ATOM 311 CD GLN A 26 9.334 -1.258 0.520 1.00 0.00 C ATOM 312 OE1 GLN A 26 9.922 -0.251 0.863 1.00 0.00 O ATOM 313 NE2 GLN A 26 9.534 -2.372 1.193 1.00 0.00 N ATOM 0 H GLN A 26 4.832 -2.940 -0.116 1.00 0.00 H new ATOM 0 HA GLN A 26 6.946 -2.183 1.759 1.00 0.00 H new ATOM 0 HB2 GLN A 26 7.405 -3.163 -0.456 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.399 -1.959 -1.238 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.814 -1.526 -1.535 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.981 -0.199 -0.749 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.049 -3.227 0.920 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.174 -2.380 1.988 1.00 0.00 H new ATOM 322 N VAL A 27 6.861 0.389 1.757 1.00 0.00 N ATOM 323 CA VAL A 27 6.589 1.785 2.157 1.00 0.00 C ATOM 324 C VAL A 27 7.626 2.789 1.585 1.00 0.00 C ATOM 325 O VAL A 27 8.823 2.666 1.818 1.00 0.00 O ATOM 326 CB VAL A 27 6.408 1.859 3.692 1.00 0.00 C ATOM 327 CG1 VAL A 27 7.731 1.748 4.472 1.00 0.00 C ATOM 328 CG2 VAL A 27 5.606 3.110 4.084 1.00 0.00 C ATOM 0 H VAL A 27 7.817 0.093 1.954 1.00 0.00 H new ATOM 0 HA VAL A 27 5.650 2.105 1.706 1.00 0.00 H new ATOM 0 HB VAL A 27 5.833 0.980 3.984 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.529 1.808 5.541 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.208 0.795 4.245 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.394 2.563 4.182 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.490 3.143 5.167 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.136 4.002 3.748 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.623 3.074 3.615 1.00 0.00 H new ATOM 338 N LEU A 28 7.171 3.766 0.785 1.00 0.00 N ATOM 339 CA LEU A 28 8.028 4.764 0.114 1.00 0.00 C ATOM 340 C LEU A 28 8.338 5.995 1.010 1.00 0.00 C ATOM 341 O LEU A 28 9.491 6.346 1.247 1.00 0.00 O ATOM 342 CB LEU A 28 7.382 5.207 -1.219 1.00 0.00 C ATOM 343 CG LEU A 28 7.439 4.173 -2.361 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.568 2.935 -2.103 1.00 0.00 C ATOM 345 CD2 LEU A 28 6.983 4.841 -3.667 1.00 0.00 C ATOM 0 H LEU A 28 6.179 3.889 0.581 1.00 0.00 H new ATOM 0 HA LEU A 28 8.984 4.282 -0.088 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.338 5.457 -1.031 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.873 6.120 -1.555 1.00 0.00 H new ATOM 0 HG LEU A 28 8.471 3.830 -2.428 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.654 2.248 -2.945 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.903 2.438 -1.193 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.528 3.240 -1.988 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.021 4.115 -4.479 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.962 5.205 -3.552 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.642 5.678 -3.897 1.00 0.00 H new ATOM 357 N ASN A 29 7.288 6.661 1.511 1.00 0.00 N ATOM 358 CA ASN A 29 7.355 7.637 2.617 1.00 0.00 C ATOM 359 C ASN A 29 7.436 6.912 3.993 1.00 0.00 C ATOM 360 O ASN A 29 7.441 5.685 4.045 1.00 0.00 O ATOM 361 CB ASN A 29 6.067 8.490 2.555 1.00 0.00 C ATOM 362 CG ASN A 29 5.842 9.247 1.249 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.764 9.698 0.592 1.00 0.00 O ATOM 364 ND2 ASN A 29 4.600 9.444 0.852 1.00 0.00 N ATOM 0 H ASN A 29 6.342 6.535 1.151 1.00 0.00 H new ATOM 0 HA ASN A 29 8.246 8.257 2.515 1.00 0.00 H new ATOM 0 HB2 ASN A 29 5.211 7.837 2.728 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.089 9.210 3.373 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.415 9.972 -0.001 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.824 9.069 1.398 1.00 0.00 H new ATOM 371 N PRO A 30 7.303 7.627 5.128 1.00 0.00 N ATOM 372 CA PRO A 30 6.468 7.147 6.227 1.00 0.00 C ATOM 373 C PRO A 30 4.989 7.067 5.767 1.00 0.00 C ATOM 374 O PRO A 30 4.394 5.997 5.685 1.00 0.00 O ATOM 375 CB PRO A 30 6.706 8.133 7.390 1.00 0.00 C ATOM 376 CG PRO A 30 7.969 8.902 6.987 1.00 0.00 C ATOM 377 CD PRO A 30 7.917 8.902 5.457 1.00 0.00 C ATOM 0 HA PRO A 30 6.719 6.137 6.552 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.857 8.804 7.522 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.846 7.607 8.334 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.967 9.915 7.388 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.871 8.415 7.358 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.330 9.738 5.077 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.913 8.989 5.023 1.00 0.00 H new ATOM 385 N TYR A 31 4.389 8.207 5.398 1.00 0.00 N ATOM 386 CA TYR A 31 2.980 8.327 4.987 1.00 0.00 C ATOM 387 C TYR A 31 2.647 7.763 3.574 1.00 0.00 C ATOM 388 O TYR A 31 2.422 8.517 2.628 1.00 0.00 O ATOM 389 CB TYR A 31 2.525 9.788 5.175 1.00 0.00 C ATOM 390 CG TYR A 31 2.443 10.231 6.630 1.00 0.00 C ATOM 391 CD1 TYR A 31 1.266 9.978 7.372 1.00 0.00 C ATOM 392 CD2 TYR A 31 3.553 10.831 7.267 1.00 0.00 C ATOM 393 CE1 TYR A 31 1.201 10.315 8.740 1.00 0.00 C ATOM 394 CE2 TYR A 31 3.483 11.167 8.637 1.00 0.00 C ATOM 395 CZ TYR A 31 2.313 10.902 9.370 1.00 0.00 C ATOM 396 OH TYR A 31 2.254 11.206 10.692 1.00 0.00 O ATOM 0 H TYR A 31 4.884 9.099 5.376 1.00 0.00 H new ATOM 0 HA TYR A 31 2.401 7.675 5.641 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.216 10.444 4.645 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.546 9.915 4.712 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.413 9.525 6.889 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.454 11.032 6.707 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.299 10.123 9.302 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.330 11.629 9.123 1.00 0.00 H new ATOM 0 HH TYR A 31 3.104 11.604 10.974 1.00 0.00 H new ATOM 406 N TYR A 32 2.591 6.432 3.457 1.00 0.00 N ATOM 407 CA TYR A 32 1.567 5.636 2.742 1.00 0.00 C ATOM 408 C TYR A 32 1.722 4.113 3.018 1.00 0.00 C ATOM 409 O TYR A 32 2.164 3.757 4.107 1.00 0.00 O ATOM 410 CB TYR A 32 1.282 6.080 1.279 1.00 0.00 C ATOM 411 CG TYR A 32 2.312 5.942 0.152 1.00 0.00 C ATOM 412 CD1 TYR A 32 2.698 4.645 -0.266 1.00 0.00 C ATOM 413 CD2 TYR A 32 2.346 6.980 -0.816 1.00 0.00 C ATOM 414 CE1 TYR A 32 2.759 4.334 -1.640 1.00 0.00 C ATOM 415 CE2 TYR A 32 2.548 6.686 -2.187 1.00 0.00 C ATOM 416 CZ TYR A 32 2.709 5.352 -2.601 1.00 0.00 C ATOM 417 OH TYR A 32 2.813 5.023 -3.917 1.00 0.00 O ATOM 0 H TYR A 32 3.301 5.837 3.883 1.00 0.00 H new ATOM 0 HA TYR A 32 0.603 5.884 3.187 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.395 5.535 0.957 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.010 7.134 1.323 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.946 3.893 0.469 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.216 8.006 -0.504 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.845 3.304 -1.954 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.578 7.485 -2.913 1.00 0.00 H new ATOM 0 HH TYR A 32 2.760 5.835 -4.462 1.00 0.00 H new ATOM 427 N SER A 33 1.315 3.215 2.107 1.00 0.00 N ATOM 428 CA SER A 33 1.752 1.794 2.078 1.00 0.00 C ATOM 429 C SER A 33 1.397 1.083 0.740 1.00 0.00 C ATOM 430 O SER A 33 0.212 0.932 0.434 1.00 0.00 O ATOM 431 CB SER A 33 1.217 1.004 3.290 1.00 0.00 C ATOM 432 OG SER A 33 2.053 -0.114 3.502 1.00 0.00 O ATOM 0 H SER A 33 0.665 3.450 1.357 1.00 0.00 H new ATOM 0 HA SER A 33 2.840 1.811 2.146 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.200 1.637 4.177 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.192 0.681 3.109 1.00 0.00 H new ATOM 0 HG SER A 33 2.006 -0.710 2.725 1.00 0.00 H new ATOM 438 N GLN A 34 2.396 0.708 -0.070 1.00 0.00 N ATOM 439 CA GLN A 34 2.325 0.137 -1.433 1.00 0.00 C ATOM 440 C GLN A 34 2.282 -1.411 -1.471 1.00 0.00 C ATOM 441 O GLN A 34 3.144 -2.068 -0.902 1.00 0.00 O ATOM 442 CB GLN A 34 3.555 0.600 -2.244 1.00 0.00 C ATOM 443 CG GLN A 34 3.234 0.667 -3.751 1.00 0.00 C ATOM 444 CD GLN A 34 4.367 1.283 -4.562 1.00 0.00 C ATOM 445 OE1 GLN A 34 5.262 0.605 -5.039 1.00 0.00 O ATOM 446 NE2 GLN A 34 4.376 2.591 -4.737 1.00 0.00 N ATOM 0 H GLN A 34 3.365 0.803 0.234 1.00 0.00 H new ATOM 0 HA GLN A 34 1.388 0.497 -1.859 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.877 1.581 -1.894 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.385 -0.087 -2.076 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.031 -0.338 -4.121 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.326 1.251 -3.900 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.631 3.164 -4.341 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.128 3.029 -5.268 1.00 0.00 H new ATOM 455 N CYS A 35 1.330 -2.007 -2.190 1.00 0.00 N ATOM 456 CA CYS A 35 1.019 -3.447 -2.173 1.00 0.00 C ATOM 457 C CYS A 35 2.032 -4.370 -2.892 1.00 0.00 C ATOM 458 O CYS A 35 1.694 -5.059 -3.854 1.00 0.00 O ATOM 459 CB CYS A 35 -0.399 -3.583 -2.725 1.00 0.00 C ATOM 460 SG CYS A 35 -1.176 -5.202 -2.581 1.00 0.00 S ATOM 0 H CYS A 35 0.728 -1.485 -2.826 1.00 0.00 H new ATOM 0 HA CYS A 35 1.096 -3.805 -1.146 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.032 -2.856 -2.217 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.381 -3.308 -3.780 1.00 0.00 H new ATOM 465 N LEU A 36 3.271 -4.390 -2.403 1.00 0.00 N ATOM 466 CA LEU A 36 4.284 -5.387 -2.754 1.00 0.00 C ATOM 467 C LEU A 36 4.265 -6.491 -1.691 1.00 0.00 C ATOM 468 O LEU A 36 4.815 -6.250 -0.593 1.00 0.00 O ATOM 469 CB LEU A 36 5.656 -4.699 -2.904 1.00 0.00 C ATOM 470 CG LEU A 36 5.838 -4.081 -4.306 1.00 0.00 C ATOM 471 CD1 LEU A 36 4.704 -3.106 -4.657 1.00 0.00 C ATOM 472 CD2 LEU A 36 7.198 -3.375 -4.417 1.00 0.00 C ATOM 473 OXT LEU A 36 3.639 -7.544 -1.948 1.00 0.00 O ATOM 0 H LEU A 36 3.608 -3.696 -1.735 1.00 0.00 H new ATOM 0 HA LEU A 36 4.071 -5.855 -3.715 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.757 -3.920 -2.148 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.448 -5.425 -2.721 1.00 0.00 H new ATOM 0 HG LEU A 36 5.804 -4.900 -5.024 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.873 -2.695 -5.652 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.751 -3.635 -4.640 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.682 -2.296 -3.928 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.305 -2.947 -5.414 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.258 -2.581 -3.672 1.00 0.00 H new ATOM 0 HD23 LEU A 36 7.997 -4.096 -4.244 1.00 0.00 H new TER 485 LEU A 36