USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 213 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 Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.0348 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot -65:sc= 0.922 USER MOD Single : A 19 SER OG : rot 63:sc= 0.216 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.0258 X(o=-0.026,f=-0.19) USER MOD Single : A 25 SER OG : rot -53:sc= 0.0989 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 90:sc= -0.565 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 3 -2.237 -8.521 -4.583 1.00 0.00 N ATOM 24 CA CYS A 3 -1.924 -7.290 -3.865 1.00 0.00 C ATOM 25 C CYS A 3 -1.798 -7.550 -2.362 1.00 0.00 C ATOM 26 O CYS A 3 -2.756 -7.988 -1.721 1.00 0.00 O ATOM 27 CB CYS A 3 -3.003 -6.236 -4.129 1.00 0.00 C ATOM 28 SG CYS A 3 -2.429 -4.520 -3.938 1.00 0.00 S ATOM 0 HA CYS A 3 -0.966 -6.918 -4.228 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.386 -6.369 -5.141 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.837 -6.407 -3.448 1.00 0.00 H new ATOM 33 N TYR A 4 -0.616 -7.272 -1.807 1.00 0.00 N ATOM 34 CA TYR A 4 -0.373 -7.476 -0.378 1.00 0.00 C ATOM 35 C TYR A 4 -0.290 -6.146 0.360 1.00 0.00 C ATOM 36 O TYR A 4 0.266 -5.172 -0.153 1.00 0.00 O ATOM 37 CB TYR A 4 0.921 -8.261 -0.152 1.00 0.00 C ATOM 38 CG TYR A 4 0.696 -9.723 0.157 1.00 0.00 C ATOM 39 CD1 TYR A 4 0.457 -10.640 -0.858 1.00 0.00 C ATOM 40 CD2 TYR A 4 0.722 -10.187 1.468 1.00 0.00 C ATOM 41 CE1 TYR A 4 0.247 -11.977 -0.577 1.00 0.00 C ATOM 42 CE2 TYR A 4 0.515 -11.520 1.757 1.00 0.00 C ATOM 43 CZ TYR A 4 0.278 -12.412 0.733 1.00 0.00 C ATOM 44 OH TYR A 4 0.070 -13.742 1.016 1.00 0.00 O ATOM 0 H TYR A 4 0.184 -6.907 -2.323 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.213 -8.048 0.016 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.546 -8.178 -1.041 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.474 -7.805 0.670 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.435 -10.303 -1.884 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.907 -9.492 2.273 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.060 -12.677 -1.378 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.539 -11.863 2.781 1.00 0.00 H new ATOM 0 HH TYR A 4 0.125 -13.883 1.984 1.00 0.00 H new ATOM 54 N SER A 5 -0.835 -6.117 1.573 1.00 0.00 N ATOM 55 CA SER A 5 -0.816 -4.911 2.395 1.00 0.00 C ATOM 56 C SER A 5 0.572 -4.660 2.983 1.00 0.00 C ATOM 57 O SER A 5 0.955 -3.511 3.207 1.00 0.00 O ATOM 58 CB SER A 5 -1.848 -5.013 3.521 1.00 0.00 C ATOM 59 OG SER A 5 -1.904 -6.329 4.046 1.00 0.00 O ATOM 0 H SER A 5 -1.296 -6.916 2.009 1.00 0.00 H new ATOM 0 HA SER A 5 -1.071 -4.069 1.751 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.594 -4.312 4.316 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.830 -4.726 3.145 1.00 0.00 H new ATOM 0 HG SER A 5 -2.569 -6.367 4.765 1.00 0.00 H new ATOM 65 N SER A 6 1.326 -5.735 3.225 1.00 0.00 N ATOM 66 CA SER A 6 2.671 -5.609 3.779 1.00 0.00 C ATOM 67 C SER A 6 3.637 -5.101 2.716 1.00 0.00 C ATOM 68 O SER A 6 4.489 -4.257 2.993 1.00 0.00 O ATOM 69 CB SER A 6 3.158 -6.949 4.343 1.00 0.00 C ATOM 70 OG SER A 6 2.920 -7.034 5.738 1.00 0.00 O ATOM 0 H SER A 6 1.029 -6.694 3.047 1.00 0.00 H new ATOM 0 HA SER A 6 2.636 -4.888 4.595 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.649 -7.768 3.834 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.224 -7.064 4.145 1.00 0.00 H new ATOM 0 HG SER A 6 3.238 -7.899 6.072 1.00 0.00 H new ATOM 76 N ASP A 7 3.474 -5.597 1.490 1.00 0.00 N ATOM 77 CA ASP A 7 4.312 -5.166 0.378 1.00 0.00 C ATOM 78 C ASP A 7 3.951 -3.739 0.009 1.00 0.00 C ATOM 79 O ASP A 7 4.822 -2.883 -0.150 1.00 0.00 O ATOM 80 CB ASP A 7 4.118 -6.086 -0.828 1.00 0.00 C ATOM 81 CG ASP A 7 5.423 -6.411 -1.528 1.00 0.00 C ATOM 82 OD1 ASP A 7 6.286 -7.064 -0.901 1.00 0.00 O ATOM 83 OD2 ASP A 7 5.585 -6.006 -2.697 1.00 0.00 O ATOM 0 H ASP A 7 2.772 -6.295 1.245 1.00 0.00 H new ATOM 0 HA ASP A 7 5.359 -5.214 0.678 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.644 -7.012 -0.502 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.438 -5.612 -1.536 1.00 0.00 H new ATOM 88 N CYS A 8 2.646 -3.495 -0.090 1.00 0.00 N ATOM 89 CA CYS A 8 2.129 -2.171 -0.402 1.00 0.00 C ATOM 90 C CYS A 8 2.746 -1.140 0.525 1.00 0.00 C ATOM 91 O CYS A 8 3.302 -0.135 0.082 1.00 0.00 O ATOM 92 CB CYS A 8 0.612 -2.145 -0.236 1.00 0.00 C ATOM 93 SG CYS A 8 -0.148 -0.540 -0.626 1.00 0.00 S ATOM 0 H CYS A 8 1.925 -4.205 0.043 1.00 0.00 H new ATOM 0 HA CYS A 8 2.386 -1.935 -1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.173 -2.909 -0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.365 -2.412 0.791 1.00 0.00 H new ATOM 98 N ARG A 9 2.641 -1.408 1.822 1.00 0.00 N ATOM 99 CA ARG A 9 3.186 -0.522 2.831 1.00 0.00 C ATOM 100 C ARG A 9 4.674 -0.275 2.602 1.00 0.00 C ATOM 101 O ARG A 9 5.119 0.868 2.627 1.00 0.00 O ATOM 102 CB ARG A 9 2.979 -1.100 4.224 1.00 0.00 C ATOM 103 CG ARG A 9 3.563 -0.211 5.296 1.00 0.00 C ATOM 104 CD ARG A 9 3.712 -0.947 6.618 1.00 0.00 C ATOM 105 NE ARG A 9 4.776 -1.950 6.568 1.00 0.00 N ATOM 106 CZ ARG A 9 6.070 -1.684 6.776 1.00 0.00 C ATOM 107 NH1 ARG A 9 6.470 -0.445 7.054 1.00 0.00 N ATOM 108 NH2 ARG A 9 6.967 -2.662 6.704 1.00 0.00 N ATOM 0 H ARG A 9 2.180 -2.238 2.196 1.00 0.00 H new ATOM 0 HA ARG A 9 2.656 0.427 2.752 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.913 -1.235 4.406 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.440 -2.086 4.280 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.537 0.157 4.973 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.923 0.660 5.435 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.926 -0.230 7.410 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.769 -1.431 6.872 1.00 0.00 H new ATOM 0 HE ARG A 9 4.514 -2.914 6.361 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.787 0.311 7.110 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.459 -0.252 7.211 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.668 -3.614 6.490 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.954 -2.461 6.862 1.00 0.00 H new ATOM 122 N VAL A 10 5.438 -1.348 2.378 1.00 0.00 N ATOM 123 CA VAL A 10 6.876 -1.219 2.144 1.00 0.00 C ATOM 124 C VAL A 10 7.143 -0.284 0.965 1.00 0.00 C ATOM 125 O VAL A 10 8.071 0.527 1.003 1.00 0.00 O ATOM 126 CB VAL A 10 7.546 -2.587 1.880 1.00 0.00 C ATOM 127 CG1 VAL A 10 9.031 -2.414 1.589 1.00 0.00 C ATOM 128 CG2 VAL A 10 7.329 -3.534 3.057 1.00 0.00 C ATOM 0 H VAL A 10 5.088 -2.306 2.354 1.00 0.00 H new ATOM 0 HA VAL A 10 7.311 -0.800 3.051 1.00 0.00 H new ATOM 0 HB VAL A 10 7.078 -3.030 1.001 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.482 -3.389 1.406 1.00 0.00 H new ATOM 0 HG12 VAL A 10 9.158 -1.785 0.708 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.517 -1.944 2.444 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.809 -4.490 2.848 1.00 0.00 H new ATOM 0 HG22 VAL A 10 7.762 -3.100 3.958 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.261 -3.690 3.206 1.00 0.00 H new ATOM 138 N LYS A 11 6.305 -0.387 -0.067 1.00 0.00 N ATOM 139 CA LYS A 11 6.429 0.462 -1.246 1.00 0.00 C ATOM 140 C LYS A 11 6.086 1.907 -0.902 1.00 0.00 C ATOM 141 O LYS A 11 6.626 2.837 -1.498 1.00 0.00 O ATOM 142 CB LYS A 11 5.514 -0.035 -2.367 1.00 0.00 C ATOM 143 CG LYS A 11 5.773 -1.471 -2.798 1.00 0.00 C ATOM 144 CD LYS A 11 4.510 -2.120 -3.342 1.00 0.00 C ATOM 145 CE LYS A 11 4.567 -2.268 -4.854 1.00 0.00 C ATOM 146 NZ LYS A 11 4.124 -3.616 -5.306 1.00 0.00 N ATOM 0 H LYS A 11 5.533 -1.052 -0.108 1.00 0.00 H new ATOM 0 HA LYS A 11 7.463 0.416 -1.589 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.478 0.052 -2.040 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.631 0.618 -3.232 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.552 -1.489 -3.561 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.144 -2.046 -1.950 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.377 -3.100 -2.884 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.643 -1.519 -3.066 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.937 -1.507 -5.315 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.586 -2.089 -5.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.180 -3.670 -6.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.740 -4.342 -4.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.142 -3.778 -5.003 1.00 0.00 H new ATOM 160 N CYS A 12 5.194 2.088 0.068 1.00 0.00 N ATOM 161 CA CYS A 12 4.795 3.424 0.495 1.00 0.00 C ATOM 162 C CYS A 12 5.821 4.000 1.468 1.00 0.00 C ATOM 163 O CYS A 12 6.127 5.191 1.420 1.00 0.00 O ATOM 164 CB CYS A 12 3.407 3.386 1.136 1.00 0.00 C ATOM 165 SG CYS A 12 2.105 2.738 0.038 1.00 0.00 S ATOM 0 H CYS A 12 4.736 1.328 0.571 1.00 0.00 H new ATOM 0 HA CYS A 12 4.751 4.071 -0.381 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.449 2.772 2.035 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.135 4.393 1.451 1.00 0.00 H new ATOM 170 N VAL A 13 6.371 3.146 2.334 1.00 0.00 N ATOM 171 CA VAL A 13 7.378 3.572 3.297 1.00 0.00 C ATOM 172 C VAL A 13 8.629 4.078 2.579 1.00 0.00 C ATOM 173 O VAL A 13 9.283 5.016 3.036 1.00 0.00 O ATOM 174 CB VAL A 13 7.758 2.417 4.247 1.00 0.00 C ATOM 175 CG1 VAL A 13 8.879 2.837 5.192 1.00 0.00 C ATOM 176 CG2 VAL A 13 6.539 1.945 5.028 1.00 0.00 C ATOM 0 H VAL A 13 6.133 2.155 2.385 1.00 0.00 H new ATOM 0 HA VAL A 13 6.951 4.384 3.886 1.00 0.00 H new ATOM 0 HB VAL A 13 8.122 1.585 3.644 1.00 0.00 H new ATOM 0 HG11 VAL A 13 9.129 2.006 5.852 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.758 3.117 4.612 1.00 0.00 H new ATOM 0 HG13 VAL A 13 8.552 3.688 5.789 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.826 1.130 5.693 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.142 2.772 5.617 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.775 1.595 4.334 1.00 0.00 H new ATOM 186 N ALA A 14 8.943 3.453 1.444 1.00 0.00 N ATOM 187 CA ALA A 14 10.102 3.835 0.640 1.00 0.00 C ATOM 188 C ALA A 14 9.763 4.956 -0.344 1.00 0.00 C ATOM 189 O ALA A 14 10.652 5.683 -0.792 1.00 0.00 O ATOM 190 CB ALA A 14 10.638 2.633 -0.112 1.00 0.00 C ATOM 0 H ALA A 14 8.407 2.675 1.060 1.00 0.00 H new ATOM 0 HA ALA A 14 10.867 4.207 1.322 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.501 2.931 -0.707 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.936 1.862 0.599 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.863 2.240 -0.769 1.00 0.00 H new ATOM 196 N MET A 15 8.475 5.100 -0.683 1.00 0.00 N ATOM 197 CA MET A 15 8.047 6.141 -1.620 1.00 0.00 C ATOM 198 C MET A 15 7.614 7.414 -0.881 1.00 0.00 C ATOM 199 O MET A 15 7.010 8.309 -1.474 1.00 0.00 O ATOM 200 CB MET A 15 6.897 5.636 -2.500 1.00 0.00 C ATOM 201 CG MET A 15 7.336 4.661 -3.580 1.00 0.00 C ATOM 202 SD MET A 15 8.239 5.463 -4.919 1.00 0.00 S ATOM 203 CE MET A 15 7.603 4.567 -6.332 1.00 0.00 C ATOM 0 H MET A 15 7.720 4.514 -0.326 1.00 0.00 H new ATOM 0 HA MET A 15 8.901 6.384 -2.252 1.00 0.00 H new ATOM 0 HB2 MET A 15 6.153 5.152 -1.867 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.409 6.490 -2.970 1.00 0.00 H new ATOM 0 HG2 MET A 15 7.965 3.891 -3.134 1.00 0.00 H new ATOM 0 HG3 MET A 15 6.459 4.159 -3.989 1.00 0.00 H new ATOM 0 HE1 MET A 15 8.066 4.947 -7.242 1.00 0.00 H new ATOM 0 HE2 MET A 15 7.832 3.507 -6.224 1.00 0.00 H new ATOM 0 HE3 MET A 15 6.523 4.701 -6.392 1.00 0.00 H new ATOM 213 N GLY A 16 7.951 7.498 0.411 1.00 0.00 N ATOM 214 CA GLY A 16 7.611 8.676 1.197 1.00 0.00 C ATOM 215 C GLY A 16 6.164 8.697 1.659 1.00 0.00 C ATOM 216 O GLY A 16 5.397 9.581 1.271 1.00 0.00 O ATOM 0 H GLY A 16 8.452 6.772 0.923 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.264 8.722 2.069 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.808 9.569 0.603 1.00 0.00 H new ATOM 220 N PHE A 17 5.797 7.731 2.498 1.00 0.00 N ATOM 221 CA PHE A 17 4.437 7.639 3.030 1.00 0.00 C ATOM 222 C PHE A 17 4.465 7.111 4.465 1.00 0.00 C ATOM 223 O PHE A 17 5.514 6.691 4.957 1.00 0.00 O ATOM 224 CB PHE A 17 3.570 6.729 2.153 1.00 0.00 C ATOM 225 CG PHE A 17 3.318 7.267 0.772 1.00 0.00 C ATOM 226 CD1 PHE A 17 2.235 8.088 0.529 1.00 0.00 C ATOM 227 CD2 PHE A 17 4.161 6.945 -0.277 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.993 8.585 -0.738 1.00 0.00 C ATOM 229 CE2 PHE A 17 3.927 7.439 -1.547 1.00 0.00 C ATOM 230 CZ PHE A 17 2.841 8.259 -1.777 1.00 0.00 C ATOM 0 H PHE A 17 6.425 6.997 2.826 1.00 0.00 H new ATOM 0 HA PHE A 17 4.001 8.638 3.027 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.053 5.755 2.070 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.613 6.569 2.649 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.568 8.345 1.339 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.010 6.301 -0.102 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.142 9.227 -0.914 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.593 7.184 -2.358 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.655 8.645 -2.768 1.00 0.00 H new ATOM 240 N SER A 18 3.310 7.132 5.135 1.00 0.00 N ATOM 241 CA SER A 18 3.224 6.648 6.515 1.00 0.00 C ATOM 242 C SER A 18 2.664 5.223 6.592 1.00 0.00 C ATOM 243 O SER A 18 2.650 4.617 7.666 1.00 0.00 O ATOM 244 CB SER A 18 2.387 7.610 7.375 1.00 0.00 C ATOM 245 OG SER A 18 1.103 7.081 7.663 1.00 0.00 O ATOM 0 H SER A 18 2.430 7.475 4.749 1.00 0.00 H new ATOM 0 HA SER A 18 4.239 6.617 6.912 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.913 7.814 8.308 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.279 8.562 6.855 1.00 0.00 H new ATOM 0 HG SER A 18 0.589 6.999 6.833 1.00 0.00 H new ATOM 251 N SER A 19 2.212 4.693 5.458 1.00 0.00 N ATOM 252 CA SER A 19 1.656 3.338 5.402 1.00 0.00 C ATOM 253 C SER A 19 1.157 2.993 3.998 1.00 0.00 C ATOM 254 O SER A 19 1.197 3.823 3.088 1.00 0.00 O ATOM 255 CB SER A 19 0.505 3.190 6.410 1.00 0.00 C ATOM 256 OG SER A 19 0.877 2.352 7.490 1.00 0.00 O ATOM 0 H SER A 19 2.219 5.180 4.562 1.00 0.00 H new ATOM 0 HA SER A 19 2.457 2.645 5.660 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.221 4.172 6.789 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.370 2.776 5.909 1.00 0.00 H new ATOM 0 HG SER A 19 1.617 2.764 7.984 1.00 0.00 H new ATOM 262 N GLY A 20 0.684 1.756 3.839 1.00 0.00 N ATOM 263 CA GLY A 20 0.173 1.301 2.559 1.00 0.00 C ATOM 264 C GLY A 20 -0.480 -0.064 2.659 1.00 0.00 C ATOM 265 O GLY A 20 0.001 -0.929 3.389 1.00 0.00 O ATOM 0 H GLY A 20 0.647 1.058 4.582 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.552 2.022 2.181 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.989 1.260 1.837 1.00 0.00 H new ATOM 269 N LYS A 21 -1.569 -0.265 1.919 1.00 0.00 N ATOM 270 CA LYS A 21 -2.265 -1.540 1.927 1.00 0.00 C ATOM 271 C LYS A 21 -2.952 -1.791 0.605 1.00 0.00 C ATOM 272 O LYS A 21 -2.854 -1.002 -0.330 1.00 0.00 O ATOM 273 CB LYS A 21 -3.289 -1.619 3.060 1.00 0.00 C ATOM 274 CG LYS A 21 -4.485 -0.694 2.894 1.00 0.00 C ATOM 275 CD LYS A 21 -5.295 -0.599 4.178 1.00 0.00 C ATOM 276 CE LYS A 21 -6.793 -0.617 3.898 1.00 0.00 C ATOM 277 NZ LYS A 21 -7.372 -1.985 4.024 1.00 0.00 N ATOM 0 H LYS A 21 -1.984 0.440 1.309 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.512 -2.311 2.090 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.647 -2.645 3.138 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.791 -1.383 4.000 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.141 0.299 2.604 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.120 -1.059 2.087 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.037 -1.430 4.834 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.034 0.318 4.707 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.299 0.055 4.591 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.978 -0.237 2.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.392 -1.950 3.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.909 -2.622 3.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.220 -2.339 4.990 1.00 0.00 H new ATOM 291 N CYS A 22 -3.651 -2.899 0.550 1.00 0.00 N ATOM 292 CA CYS A 22 -4.368 -3.298 -0.648 1.00 0.00 C ATOM 293 C CYS A 22 -5.848 -3.503 -0.360 1.00 0.00 C ATOM 294 O CYS A 22 -6.220 -4.225 0.568 1.00 0.00 O ATOM 295 CB CYS A 22 -3.756 -4.578 -1.209 1.00 0.00 C ATOM 296 SG CYS A 22 -2.104 -4.343 -1.944 1.00 0.00 S ATOM 0 H CYS A 22 -3.742 -3.551 1.329 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.279 -2.501 -1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.686 -5.317 -0.411 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.425 -4.988 -1.965 1.00 0.00 H new ATOM 301 N ILE A 23 -6.686 -2.868 -1.172 1.00 0.00 N ATOM 302 CA ILE A 23 -8.126 -2.975 -1.030 1.00 0.00 C ATOM 303 C ILE A 23 -8.651 -4.079 -1.970 1.00 0.00 C ATOM 304 O ILE A 23 -8.046 -5.153 -2.023 1.00 0.00 O ATOM 305 CB ILE A 23 -8.788 -1.596 -1.294 1.00 0.00 C ATOM 306 CG1 ILE A 23 -10.229 -1.584 -0.777 1.00 0.00 C ATOM 307 CG2 ILE A 23 -8.716 -1.210 -2.767 1.00 0.00 C ATOM 308 CD1 ILE A 23 -10.368 -0.942 0.586 1.00 0.00 C ATOM 0 H ILE A 23 -6.385 -2.269 -1.941 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.388 -3.261 -0.011 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.226 -0.842 -0.743 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.859 -1.050 -1.489 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.599 -2.608 -0.729 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.190 -0.239 -2.912 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.673 -1.155 -3.078 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.234 -1.960 -3.365 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.413 -0.966 0.894 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.764 -1.489 1.309 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.027 0.092 0.537 1.00 0.00 H new ATOM 320 N ASN A 24 -9.751 -3.842 -2.702 1.00 0.00 N ATOM 321 CA ASN A 24 -10.300 -4.841 -3.614 1.00 0.00 C ATOM 322 C ASN A 24 -9.190 -5.580 -4.358 1.00 0.00 C ATOM 323 O ASN A 24 -9.177 -6.810 -4.418 1.00 0.00 O ATOM 324 CB ASN A 24 -11.258 -4.191 -4.618 1.00 0.00 C ATOM 325 CG ASN A 24 -12.687 -4.679 -4.455 1.00 0.00 C ATOM 326 OD1 ASN A 24 -12.934 -5.879 -4.329 1.00 0.00 O ATOM 327 ND2 ASN A 24 -13.641 -3.751 -4.465 1.00 0.00 N ATOM 0 H ASN A 24 -10.273 -2.966 -2.676 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.853 -5.564 -3.015 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.230 -3.108 -4.494 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.918 -4.404 -5.631 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -14.619 -4.024 -4.366 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -13.394 -2.767 -4.572 1.00 0.00 H new ATOM 334 N SER A 25 -8.252 -4.811 -4.905 1.00 0.00 N ATOM 335 CA SER A 25 -7.118 -5.365 -5.632 1.00 0.00 C ATOM 336 C SER A 25 -6.164 -4.256 -6.076 1.00 0.00 C ATOM 337 O SER A 25 -5.559 -4.334 -7.146 1.00 0.00 O ATOM 338 CB SER A 25 -7.598 -6.174 -6.842 1.00 0.00 C ATOM 339 OG SER A 25 -6.581 -7.042 -7.315 1.00 0.00 O ATOM 0 H SER A 25 -8.258 -3.792 -4.856 1.00 0.00 H new ATOM 0 HA SER A 25 -6.578 -6.033 -4.961 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.478 -6.756 -6.568 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.901 -5.495 -7.640 1.00 0.00 H new ATOM 0 HG SER A 25 -5.763 -6.528 -7.479 1.00 0.00 H new ATOM 345 N LYS A 26 -6.038 -3.217 -5.247 1.00 0.00 N ATOM 346 CA LYS A 26 -5.163 -2.098 -5.565 1.00 0.00 C ATOM 347 C LYS A 26 -4.505 -1.518 -4.313 1.00 0.00 C ATOM 348 O LYS A 26 -5.183 -1.149 -3.350 1.00 0.00 O ATOM 349 CB LYS A 26 -5.942 -1.018 -6.318 1.00 0.00 C ATOM 350 CG LYS A 26 -6.889 -0.205 -5.443 1.00 0.00 C ATOM 351 CD LYS A 26 -8.190 0.107 -6.166 1.00 0.00 C ATOM 352 CE LYS A 26 -9.117 -1.100 -6.198 1.00 0.00 C ATOM 353 NZ LYS A 26 -9.842 -1.214 -7.494 1.00 0.00 N ATOM 0 H LYS A 26 -6.529 -3.132 -4.357 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.364 -2.470 -6.206 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.233 -0.340 -6.794 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.517 -1.490 -7.115 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.104 -0.757 -4.528 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.404 0.725 -5.148 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.692 0.939 -5.671 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.973 0.427 -7.185 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.537 -2.007 -6.026 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.839 -1.024 -5.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.462 -2.049 -7.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.416 -0.360 -7.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.155 -1.312 -8.269 1.00 0.00 H new ATOM 367 N CYS A 27 -3.177 -1.445 -4.344 1.00 0.00 N ATOM 368 CA CYS A 27 -2.395 -0.919 -3.250 1.00 0.00 C ATOM 369 C CYS A 27 -2.536 0.588 -3.159 1.00 0.00 C ATOM 370 O CYS A 27 -2.417 1.309 -4.151 1.00 0.00 O ATOM 371 CB CYS A 27 -0.935 -1.299 -3.461 1.00 0.00 C ATOM 372 SG CYS A 27 0.276 -0.255 -2.586 1.00 0.00 S ATOM 0 H CYS A 27 -2.618 -1.754 -5.139 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.757 -1.344 -2.314 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.796 -2.332 -3.143 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.718 -1.262 -4.528 1.00 0.00 H new ATOM 377 N LYS A 28 -2.784 1.040 -1.951 1.00 0.00 N ATOM 378 CA LYS A 28 -2.941 2.455 -1.666 1.00 0.00 C ATOM 379 C LYS A 28 -1.930 2.887 -0.617 1.00 0.00 C ATOM 380 O LYS A 28 -1.597 2.124 0.291 1.00 0.00 O ATOM 381 CB LYS A 28 -4.363 2.747 -1.185 1.00 0.00 C ATOM 382 CG LYS A 28 -4.597 4.197 -0.791 1.00 0.00 C ATOM 383 CD LYS A 28 -4.849 5.076 -2.010 1.00 0.00 C ATOM 384 CE LYS A 28 -4.037 6.362 -1.955 1.00 0.00 C ATOM 385 NZ LYS A 28 -3.593 6.798 -3.308 1.00 0.00 N ATOM 0 H LYS A 28 -2.883 0.438 -1.134 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.764 3.020 -2.581 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.065 2.478 -1.974 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.585 2.109 -0.330 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.450 4.258 -0.115 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.731 4.571 -0.245 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.595 4.524 -2.915 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.910 5.318 -2.071 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.636 7.150 -1.498 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.165 6.214 -1.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.043 7.677 -3.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.000 6.057 -3.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.425 6.964 -3.909 1.00 0.00 H new ATOM 399 N CYS A 29 -1.444 4.112 -0.746 1.00 0.00 N ATOM 400 CA CYS A 29 -0.467 4.645 0.193 1.00 0.00 C ATOM 401 C CYS A 29 -1.119 5.601 1.177 1.00 0.00 C ATOM 402 O CYS A 29 -2.048 6.335 0.831 1.00 0.00 O ATOM 403 CB CYS A 29 0.677 5.345 -0.539 1.00 0.00 C ATOM 404 SG CYS A 29 1.852 4.207 -1.339 1.00 0.00 S ATOM 0 H CYS A 29 -1.709 4.756 -1.491 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.056 3.802 0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.258 6.009 -1.295 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.219 5.971 0.170 1.00 0.00 H new ATOM 409 N TYR A 30 -0.628 5.571 2.409 1.00 0.00 N ATOM 410 CA TYR A 30 -1.149 6.413 3.473 1.00 0.00 C ATOM 411 C TYR A 30 -0.110 7.420 3.934 1.00 0.00 C ATOM 412 O TYR A 30 0.511 7.271 4.984 1.00 0.00 O ATOM 413 CB TYR A 30 -1.619 5.544 4.628 1.00 0.00 C ATOM 414 CG TYR A 30 -2.720 4.609 4.207 1.00 0.00 C ATOM 415 CD1 TYR A 30 -3.919 5.114 3.736 1.00 0.00 C ATOM 416 CD2 TYR A 30 -2.554 3.237 4.263 1.00 0.00 C ATOM 417 CE1 TYR A 30 -4.935 4.271 3.334 1.00 0.00 C ATOM 418 CE2 TYR A 30 -3.559 2.386 3.865 1.00 0.00 C ATOM 419 CZ TYR A 30 -4.752 2.906 3.399 1.00 0.00 C ATOM 420 OH TYR A 30 -5.763 2.063 3.002 1.00 0.00 O ATOM 0 H TYR A 30 0.140 4.964 2.696 1.00 0.00 H new ATOM 0 HA TYR A 30 -1.998 6.978 3.089 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -0.779 4.967 5.015 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.971 6.179 5.441 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.062 6.183 3.682 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.622 2.828 4.624 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -5.867 4.678 2.971 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -3.417 1.317 3.916 1.00 0.00 H new ATOM 0 HH TYR A 30 -5.669 1.867 2.046 1.00 0.00 H new ATOM 430 N LYS A 31 0.058 8.443 3.114 1.00 0.00 N ATOM 431 CA LYS A 31 1.014 9.523 3.382 1.00 0.00 C ATOM 432 C LYS A 31 0.789 10.143 4.761 1.00 0.00 C ATOM 433 O LYS A 31 1.790 10.414 5.456 1.00 0.00 O ATOM 434 CB LYS A 31 0.911 10.609 2.305 1.00 0.00 C ATOM 435 CG LYS A 31 -0.509 11.100 2.053 1.00 0.00 C ATOM 436 CD LYS A 31 -0.581 12.007 0.835 1.00 0.00 C ATOM 437 CE LYS A 31 -1.928 12.710 0.735 1.00 0.00 C ATOM 438 NZ LYS A 31 -1.832 13.999 -0.009 1.00 0.00 N ATOM 439 OXT LYS A 31 -0.385 10.357 5.136 1.00 0.00 O ATOM 0 H LYS A 31 -0.460 8.556 2.243 1.00 0.00 H new ATOM 0 HA LYS A 31 2.013 9.087 3.363 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.531 11.456 2.598 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.321 10.221 1.372 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.170 10.245 1.910 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.869 11.638 2.930 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.214 12.750 0.887 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.409 11.419 -0.067 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.642 12.055 0.235 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.314 12.898 1.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.771 14.445 -0.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.170 14.634 0.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.488 13.818 -0.974 1.00 0.00 H new