USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 222 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 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 31.461 24.795 14.767 1.00 0.00 N ATOM 34 CA CYS A 3 30.446 24.173 15.624 1.00 0.00 C ATOM 35 C CYS A 3 29.126 24.969 15.596 1.00 0.00 C ATOM 36 O CYS A 3 29.120 26.188 15.789 1.00 0.00 O ATOM 37 CB CYS A 3 30.974 24.005 17.061 1.00 0.00 C ATOM 38 SG CYS A 3 29.957 22.905 18.088 1.00 0.00 S ATOM 0 HA CYS A 3 30.233 23.180 15.229 1.00 0.00 H new ATOM 0 HB2 CYS A 3 31.991 23.614 17.022 1.00 0.00 H new ATOM 0 HB3 CYS A 3 31.027 24.985 17.536 1.00 0.00 H new ATOM 43 N ASN A 4 28.003 24.295 15.335 1.00 0.00 N ATOM 44 CA ASN A 4 26.680 24.928 15.244 1.00 0.00 C ATOM 45 C ASN A 4 26.072 25.115 16.646 1.00 0.00 C ATOM 46 O ASN A 4 25.293 24.278 17.115 1.00 0.00 O ATOM 47 CB ASN A 4 25.763 24.116 14.309 1.00 0.00 C ATOM 48 CG ASN A 4 26.297 23.960 12.902 1.00 0.00 C ATOM 49 OD1 ASN A 4 26.015 24.742 12.006 1.00 0.00 O ATOM 50 ND2 ASN A 4 27.069 22.944 12.621 1.00 0.00 N ATOM 0 H ASN A 4 27.984 23.287 15.179 1.00 0.00 H new ATOM 0 HA ASN A 4 26.787 25.922 14.809 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.608 23.126 14.739 1.00 0.00 H new ATOM 0 HB3 ASN A 4 24.787 24.600 14.264 1.00 0.00 H new ATOM 0 HD21 ASN A 4 27.421 22.818 11.672 1.00 0.00 H new ATOM 0 HD22 ASN A 4 27.319 22.277 13.351 1.00 0.00 H new ATOM 57 N LEU A 5 26.463 26.180 17.350 1.00 0.00 N ATOM 58 CA LEU A 5 26.011 26.437 18.718 1.00 0.00 C ATOM 59 C LEU A 5 24.536 26.871 18.772 1.00 0.00 C ATOM 60 O LEU A 5 23.801 26.381 19.627 1.00 0.00 O ATOM 61 CB LEU A 5 26.960 27.451 19.383 1.00 0.00 C ATOM 62 CG LEU A 5 26.579 27.830 20.826 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.605 26.630 21.774 1.00 0.00 C ATOM 64 CD2 LEU A 5 27.570 28.866 21.347 1.00 0.00 C ATOM 0 H LEU A 5 27.102 26.888 16.987 1.00 0.00 H new ATOM 0 HA LEU A 5 26.052 25.508 19.286 1.00 0.00 H new ATOM 0 HB2 LEU A 5 27.969 27.039 19.383 1.00 0.00 H new ATOM 0 HB3 LEU A 5 26.986 28.357 18.777 1.00 0.00 H new ATOM 0 HG LEU A 5 25.562 28.221 20.799 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.329 26.953 22.778 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.897 25.877 21.427 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.608 26.203 21.793 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.307 29.140 22.369 1.00 0.00 H new ATOM 0 HD22 LEU A 5 28.576 28.447 21.331 1.00 0.00 H new ATOM 0 HD23 LEU A 5 27.536 29.753 20.714 1.00 0.00 H new ATOM 76 N ARG A 6 24.065 27.723 17.852 1.00 0.00 N ATOM 77 CA ARG A 6 22.659 28.180 17.828 1.00 0.00 C ATOM 78 C ARG A 6 21.675 27.038 17.584 1.00 0.00 C ATOM 79 O ARG A 6 20.676 26.930 18.301 1.00 0.00 O ATOM 80 CB ARG A 6 22.477 29.291 16.774 1.00 0.00 C ATOM 81 CG ARG A 6 21.543 30.417 17.253 1.00 0.00 C ATOM 82 CD ARG A 6 22.085 31.175 18.475 1.00 0.00 C ATOM 83 NE ARG A 6 23.461 31.648 18.242 1.00 0.00 N ATOM 84 CZ ARG A 6 24.451 31.773 19.105 1.00 0.00 C ATOM 85 NH1 ARG A 6 24.355 31.445 20.360 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 25.593 32.270 18.740 1.00 0.00 N ATOM 0 H ARG A 6 24.639 28.116 17.106 1.00 0.00 H new ATOM 0 HA ARG A 6 22.434 28.582 18.816 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.451 29.713 16.525 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.075 28.856 15.859 1.00 0.00 H new ATOM 0 HG2 ARG A 6 21.386 31.122 16.437 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.570 29.993 17.499 1.00 0.00 H new ATOM 0 HD2 ARG A 6 21.438 32.024 18.696 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.065 30.524 19.349 1.00 0.00 H new ATOM 0 HE ARG A 6 23.678 31.915 17.282 1.00 0.00 H new ATOM 0 HH11 ARG A 6 23.479 31.069 20.723 1.00 0.00 H new ATOM 0 HH12 ARG A 6 25.155 31.564 20.981 1.00 0.00 H new ATOM 0 HH21 ARG A 6 25.734 32.570 17.775 1.00 0.00 H new ATOM 0 HH22 ARG A 6 26.350 32.361 19.418 1.00 0.00 H new ATOM 100 N ARG A 7 22.016 26.157 16.635 1.00 0.00 N ATOM 101 CA ARG A 7 21.324 24.886 16.323 1.00 0.00 C ATOM 102 C ARG A 7 21.182 24.000 17.570 1.00 0.00 C ATOM 103 O ARG A 7 20.091 23.499 17.857 1.00 0.00 O ATOM 104 CB ARG A 7 22.147 24.177 15.229 1.00 0.00 C ATOM 105 CG ARG A 7 21.532 22.943 14.550 1.00 0.00 C ATOM 106 CD ARG A 7 20.569 23.295 13.405 1.00 0.00 C ATOM 107 NE ARG A 7 19.195 23.526 13.882 1.00 0.00 N ATOM 108 CZ ARG A 7 18.212 24.101 13.220 1.00 0.00 C ATOM 109 NH1 ARG A 7 18.389 24.763 12.115 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 17.005 23.991 13.676 1.00 0.00 N ATOM 0 H ARG A 7 22.822 26.313 16.030 1.00 0.00 H new ATOM 0 HA ARG A 7 20.311 25.085 15.974 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.371 24.909 14.453 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.098 23.877 15.668 1.00 0.00 H new ATOM 0 HG2 ARG A 7 22.333 22.314 14.161 1.00 0.00 H new ATOM 0 HG3 ARG A 7 20.998 22.355 15.296 1.00 0.00 H new ATOM 0 HD2 ARG A 7 20.928 24.187 12.892 1.00 0.00 H new ATOM 0 HD3 ARG A 7 20.566 22.487 12.674 1.00 0.00 H new ATOM 0 HE ARG A 7 18.982 23.206 14.827 1.00 0.00 H new ATOM 0 HH11 ARG A 7 19.325 24.856 11.721 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.592 25.189 11.642 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.829 23.467 14.533 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.230 24.429 13.178 1.00 0.00 H new ATOM 124 N CYS A 8 22.268 23.878 18.335 1.00 0.00 N ATOM 125 CA CYS A 8 22.328 23.131 19.591 1.00 0.00 C ATOM 126 C CYS A 8 21.491 23.784 20.702 1.00 0.00 C ATOM 127 O CYS A 8 20.663 23.109 21.309 1.00 0.00 O ATOM 128 CB CYS A 8 23.797 22.998 20.000 1.00 0.00 C ATOM 129 SG CYS A 8 24.101 22.185 21.586 1.00 0.00 S ATOM 0 H CYS A 8 23.158 24.311 18.089 1.00 0.00 H new ATOM 0 HA CYS A 8 21.893 22.143 19.438 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.322 22.444 19.222 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.237 23.995 20.034 1.00 0.00 H new ATOM 134 N GLU A 9 21.627 25.096 20.932 1.00 0.00 N ATOM 135 CA GLU A 9 20.828 25.840 21.915 1.00 0.00 C ATOM 136 C GLU A 9 19.314 25.666 21.678 1.00 0.00 C ATOM 137 O GLU A 9 18.574 25.458 22.637 1.00 0.00 O ATOM 138 CB GLU A 9 21.217 27.334 21.896 1.00 0.00 C ATOM 139 CG GLU A 9 22.546 27.679 22.599 1.00 0.00 C ATOM 140 CD GLU A 9 22.867 29.191 22.589 1.00 0.00 C ATOM 141 OE1 GLU A 9 23.541 29.693 23.523 1.00 0.00 O ATOM 142 OE2 GLU A 9 22.430 29.915 21.663 1.00 0.00 O1- ATOM 0 H GLU A 9 22.302 25.678 20.436 1.00 0.00 H new ATOM 0 HA GLU A 9 21.047 25.429 22.900 1.00 0.00 H new ATOM 0 HB2 GLU A 9 21.278 27.663 20.859 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.417 27.907 22.366 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.505 27.330 23.631 1.00 0.00 H new ATOM 0 HG3 GLU A 9 23.358 27.139 22.112 1.00 0.00 H new ATOM 149 N LEU A 10 18.850 25.658 20.419 1.00 0.00 N ATOM 150 CA LEU A 10 17.464 25.413 20.045 1.00 0.00 C ATOM 151 C LEU A 10 17.066 23.933 20.241 1.00 0.00 C ATOM 152 O LEU A 10 15.953 23.660 20.686 1.00 0.00 O ATOM 153 CB LEU A 10 17.317 25.947 18.603 1.00 0.00 C ATOM 154 CG LEU A 10 16.174 25.358 17.782 1.00 0.00 C ATOM 155 CD1 LEU A 10 14.785 25.713 18.313 1.00 0.00 C ATOM 156 CD2 LEU A 10 16.251 25.848 16.336 1.00 0.00 C ATOM 0 H LEU A 10 19.454 25.828 19.615 1.00 0.00 H new ATOM 0 HA LEU A 10 16.759 25.935 20.692 1.00 0.00 H new ATOM 0 HB2 LEU A 10 17.184 27.028 18.649 1.00 0.00 H new ATOM 0 HB3 LEU A 10 18.251 25.763 18.072 1.00 0.00 H new ATOM 0 HG LEU A 10 16.299 24.277 17.852 1.00 0.00 H new ATOM 0 HD11 LEU A 10 14.025 25.258 17.677 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.678 25.338 19.331 1.00 0.00 H new ATOM 0 HD13 LEU A 10 14.660 26.796 18.310 1.00 0.00 H new ATOM 0 HD21 LEU A 10 15.429 25.419 15.762 1.00 0.00 H new ATOM 0 HD22 LEU A 10 16.179 26.935 16.316 1.00 0.00 H new ATOM 0 HD23 LEU A 10 17.200 25.539 15.897 1.00 0.00 H new ATOM 168 N SER A 11 17.955 22.968 19.978 1.00 0.00 N ATOM 169 CA SER A 11 17.682 21.545 20.262 1.00 0.00 C ATOM 170 C SER A 11 17.525 21.283 21.772 1.00 0.00 C ATOM 171 O SER A 11 16.570 20.629 22.199 1.00 0.00 O ATOM 172 CB SER A 11 18.782 20.661 19.664 1.00 0.00 C ATOM 173 OG SER A 11 18.424 19.296 19.768 1.00 0.00 O ATOM 0 H SER A 11 18.873 23.142 19.568 1.00 0.00 H new ATOM 0 HA SER A 11 16.733 21.288 19.791 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.941 20.924 18.618 1.00 0.00 H new ATOM 0 HB3 SER A 11 19.723 20.838 20.184 1.00 0.00 H new ATOM 0 HG SER A 11 19.133 18.741 19.381 1.00 0.00 H new ATOM 179 N CYS A 12 18.388 21.888 22.594 1.00 0.00 N ATOM 180 CA CYS A 12 18.344 21.836 24.060 1.00 0.00 C ATOM 181 C CYS A 12 17.136 22.584 24.647 1.00 0.00 C ATOM 182 O CYS A 12 16.643 22.226 25.719 1.00 0.00 O ATOM 183 CB CYS A 12 19.652 22.405 24.620 1.00 0.00 C ATOM 184 SG CYS A 12 21.150 21.521 24.109 1.00 0.00 S ATOM 0 H CYS A 12 19.165 22.448 22.245 1.00 0.00 H new ATOM 0 HA CYS A 12 18.230 20.793 24.354 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.739 23.447 24.311 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.597 22.398 25.709 1.00 0.00 H new ATOM 189 N ARG A 13 16.584 23.563 23.919 1.00 0.00 N ATOM 190 CA ARG A 13 15.318 24.235 24.252 1.00 0.00 C ATOM 191 C ARG A 13 14.117 23.283 24.253 1.00 0.00 C ATOM 192 O ARG A 13 13.173 23.522 25.005 1.00 0.00 O ATOM 193 CB ARG A 13 15.122 25.403 23.276 1.00 0.00 C ATOM 194 CG ARG A 13 14.241 26.540 23.816 1.00 0.00 C ATOM 195 CD ARG A 13 14.493 27.813 22.997 1.00 0.00 C ATOM 196 NE ARG A 13 15.865 28.304 23.229 1.00 0.00 N ATOM 197 CZ ARG A 13 16.771 28.704 22.359 1.00 0.00 C ATOM 198 NH1 ARG A 13 16.535 28.906 21.095 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 17.973 28.916 22.797 1.00 0.00 N ATOM 0 H ARG A 13 17.012 23.919 23.064 1.00 0.00 H new ATOM 0 HA ARG A 13 15.378 24.611 25.273 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.099 25.810 23.014 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.679 25.022 22.356 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.189 26.259 23.758 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.465 26.720 24.867 1.00 0.00 H new ATOM 0 HD2 ARG A 13 14.347 27.607 21.937 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.772 28.582 23.275 1.00 0.00 H new ATOM 0 HE ARG A 13 16.155 28.339 24.206 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.598 28.754 20.720 1.00 0.00 H new ATOM 0 HH12 ARG A 13 17.287 29.216 20.479 1.00 0.00 H new ATOM 0 HH21 ARG A 13 18.189 28.772 23.783 1.00 0.00 H new ATOM 0 HH22 ARG A 13 18.702 29.226 22.155 1.00 0.00 H new ATOM 213 N SER A 14 14.188 22.160 23.528 1.00 0.00 N ATOM 214 CA SER A 14 13.185 21.078 23.627 1.00 0.00 C ATOM 215 C SER A 14 13.242 20.346 24.979 1.00 0.00 C ATOM 216 O SER A 14 12.254 19.755 25.410 1.00 0.00 O ATOM 217 CB SER A 14 13.360 20.081 22.473 1.00 0.00 C ATOM 218 OG SER A 14 12.246 19.209 22.348 1.00 0.00 O ATOM 0 H SER A 14 14.934 21.971 22.859 1.00 0.00 H new ATOM 0 HA SER A 14 12.202 21.544 23.556 1.00 0.00 H new ATOM 0 HB2 SER A 14 13.499 20.627 21.540 1.00 0.00 H new ATOM 0 HB3 SER A 14 14.264 19.493 22.636 1.00 0.00 H new ATOM 0 HG SER A 14 12.396 18.592 21.602 1.00 0.00 H new ATOM 224 N LEU A 15 14.385 20.400 25.673 1.00 0.00 N ATOM 225 CA LEU A 15 14.575 19.915 27.046 1.00 0.00 C ATOM 226 C LEU A 15 14.387 21.032 28.098 1.00 0.00 C ATOM 227 O LEU A 15 14.363 20.757 29.297 1.00 0.00 O ATOM 228 CB LEU A 15 15.982 19.289 27.180 1.00 0.00 C ATOM 229 CG LEU A 15 16.392 18.292 26.079 1.00 0.00 C ATOM 230 CD1 LEU A 15 17.830 17.835 26.317 1.00 0.00 C ATOM 231 CD2 LEU A 15 15.492 17.059 26.046 1.00 0.00 C ATOM 0 H LEU A 15 15.237 20.798 25.278 1.00 0.00 H new ATOM 0 HA LEU A 15 13.810 19.163 27.241 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.715 20.096 27.202 1.00 0.00 H new ATOM 0 HB3 LEU A 15 16.040 18.780 28.142 1.00 0.00 H new ATOM 0 HG LEU A 15 16.295 18.809 25.124 1.00 0.00 H new ATOM 0 HD11 LEU A 15 18.121 17.130 25.539 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.495 18.698 26.292 1.00 0.00 H new ATOM 0 HD13 LEU A 15 17.901 17.351 27.291 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.823 16.388 25.253 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.547 16.543 27.004 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.463 17.365 25.857 1.00 0.00 H new ATOM 243 N GLY A 16 14.279 22.293 27.665 1.00 0.00 N ATOM 244 CA GLY A 16 14.152 23.474 28.524 1.00 0.00 C ATOM 245 C GLY A 16 15.470 24.060 29.051 1.00 0.00 C ATOM 246 O GLY A 16 15.447 24.748 30.080 1.00 0.00 O ATOM 0 H GLY A 16 14.278 22.527 26.672 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.628 24.251 27.967 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.525 23.214 29.377 1.00 0.00 H new ATOM 250 N LEU A 17 16.612 23.776 28.411 1.00 0.00 N ATOM 251 CA LEU A 17 17.946 24.267 28.796 1.00 0.00 C ATOM 252 C LEU A 17 18.691 24.943 27.620 1.00 0.00 C ATOM 253 O LEU A 17 18.230 24.947 26.477 1.00 0.00 O ATOM 254 CB LEU A 17 18.815 23.167 29.468 1.00 0.00 C ATOM 255 CG LEU A 17 18.296 21.724 29.581 1.00 0.00 C ATOM 256 CD1 LEU A 17 19.450 20.785 29.927 1.00 0.00 C ATOM 257 CD2 LEU A 17 17.265 21.520 30.691 1.00 0.00 C ATOM 0 H LEU A 17 16.636 23.179 27.584 1.00 0.00 H new ATOM 0 HA LEU A 17 17.774 25.038 29.547 1.00 0.00 H new ATOM 0 HB2 LEU A 17 19.760 23.128 28.926 1.00 0.00 H new ATOM 0 HB3 LEU A 17 19.041 23.508 30.478 1.00 0.00 H new ATOM 0 HG LEU A 17 17.836 21.515 28.615 1.00 0.00 H new ATOM 0 HD11 LEU A 17 19.077 19.764 30.006 1.00 0.00 H new ATOM 0 HD12 LEU A 17 20.207 20.835 29.144 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.891 21.085 30.878 1.00 0.00 H new ATOM 0 HD21 LEU A 17 16.948 20.477 30.706 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.709 21.778 31.652 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.401 22.159 30.507 1.00 0.00 H new ATOM 269 N LEU A 18 19.857 25.519 27.917 1.00 0.00 N ATOM 270 CA LEU A 18 20.834 26.007 26.937 1.00 0.00 C ATOM 271 C LEU A 18 21.694 24.861 26.379 1.00 0.00 C ATOM 272 O LEU A 18 21.707 23.752 26.914 1.00 0.00 O ATOM 273 CB LEU A 18 21.737 27.072 27.593 1.00 0.00 C ATOM 274 CG LEU A 18 21.049 28.427 27.816 1.00 0.00 C ATOM 275 CD1 LEU A 18 21.939 29.310 28.687 1.00 0.00 C ATOM 276 CD2 LEU A 18 20.798 29.165 26.498 1.00 0.00 C ATOM 0 H LEU A 18 20.160 25.665 28.880 1.00 0.00 H new ATOM 0 HA LEU A 18 20.288 26.449 26.104 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.089 26.693 28.553 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.617 27.222 26.967 1.00 0.00 H new ATOM 0 HG LEU A 18 20.091 28.230 28.297 1.00 0.00 H new ATOM 0 HD11 LEU A 18 21.452 30.272 28.846 1.00 0.00 H new ATOM 0 HD12 LEU A 18 22.105 28.824 29.648 1.00 0.00 H new ATOM 0 HD13 LEU A 18 22.896 29.466 28.189 1.00 0.00 H new ATOM 0 HD21 LEU A 18 20.310 30.118 26.702 1.00 0.00 H new ATOM 0 HD22 LEU A 18 21.748 29.344 25.995 1.00 0.00 H new ATOM 0 HD23 LEU A 18 20.157 28.559 25.858 1.00 0.00 H new ATOM 288 N GLY A 19 22.448 25.165 25.321 1.00 0.00 N ATOM 289 CA GLY A 19 23.497 24.317 24.745 1.00 0.00 C ATOM 290 C GLY A 19 24.877 24.990 24.800 1.00 0.00 C ATOM 291 O GLY A 19 24.962 26.222 24.845 1.00 0.00 O ATOM 0 H GLY A 19 22.341 26.047 24.820 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.534 23.370 25.284 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.248 24.085 23.709 1.00 0.00 H new ATOM 295 N LYS A 20 25.950 24.189 24.808 1.00 0.00 N ATOM 296 CA LYS A 20 27.365 24.619 24.874 1.00 0.00 C ATOM 297 C LYS A 20 28.304 23.611 24.191 1.00 0.00 C ATOM 298 O LYS A 20 28.179 22.405 24.408 1.00 0.00 O ATOM 299 CB LYS A 20 27.731 24.945 26.332 1.00 0.00 C ATOM 300 CG LYS A 20 27.618 23.755 27.301 1.00 0.00 C ATOM 301 CD LYS A 20 28.970 23.116 27.604 1.00 0.00 C ATOM 302 CE LYS A 20 29.665 23.944 28.692 1.00 0.00 C ATOM 303 NZ LYS A 20 30.901 23.311 29.197 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.858 23.174 24.767 1.00 0.00 H new ATOM 0 HA LYS A 20 27.499 25.536 24.300 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.752 25.324 26.360 1.00 0.00 H new ATOM 0 HB3 LYS A 20 27.083 25.747 26.685 1.00 0.00 H new ATOM 0 HG2 LYS A 20 27.162 24.091 28.232 1.00 0.00 H new ATOM 0 HG3 LYS A 20 26.953 23.005 26.873 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.837 22.087 27.938 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.583 23.082 26.704 1.00 0.00 H new ATOM 0 HE2 LYS A 20 29.905 24.930 28.293 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.975 24.095 29.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.326 23.915 29.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.674 22.382 29.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.574 23.190 28.414 1.00 0.00 H new ATOM 317 N CYS A 21 29.205 24.085 23.324 1.00 0.00 N ATOM 318 CA CYS A 21 30.054 23.234 22.478 1.00 0.00 C ATOM 319 C CYS A 21 31.466 23.039 23.056 1.00 0.00 C ATOM 320 O CYS A 21 32.164 24.011 23.351 1.00 0.00 O ATOM 321 CB CYS A 21 30.072 23.764 21.033 1.00 0.00 C ATOM 322 SG CYS A 21 30.965 22.711 19.855 1.00 0.00 S ATOM 0 H CYS A 21 29.368 25.082 23.187 1.00 0.00 H new ATOM 0 HA CYS A 21 29.613 22.237 22.462 1.00 0.00 H new ATOM 0 HB2 CYS A 21 29.044 23.881 20.690 1.00 0.00 H new ATOM 0 HB3 CYS A 21 30.524 24.756 21.029 1.00 0.00 H new ATOM 327 N ILE A 22 31.903 21.782 23.178 1.00 0.00 N ATOM 328 CA ILE A 22 33.260 21.376 23.573 1.00 0.00 C ATOM 329 C ILE A 22 34.054 21.001 22.308 1.00 0.00 C ATOM 330 O ILE A 22 34.042 19.869 21.818 1.00 0.00 O ATOM 331 CB ILE A 22 33.190 20.326 24.715 1.00 0.00 C ATOM 332 CG1 ILE A 22 34.539 20.116 25.439 1.00 0.00 C ATOM 333 CG2 ILE A 22 32.531 18.981 24.350 1.00 0.00 C ATOM 334 CD1 ILE A 22 35.673 19.426 24.669 1.00 0.00 C ATOM 0 H ILE A 22 31.296 20.983 22.997 1.00 0.00 H new ATOM 0 HA ILE A 22 33.831 22.189 24.021 1.00 0.00 H new ATOM 0 HB ILE A 22 32.502 20.792 25.421 1.00 0.00 H new ATOM 0 HG12 ILE A 22 34.900 21.093 25.760 1.00 0.00 H new ATOM 0 HG13 ILE A 22 34.346 19.535 26.341 1.00 0.00 H new ATOM 0 HG21 ILE A 22 32.536 18.325 25.221 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.503 19.154 24.032 1.00 0.00 H new ATOM 0 HG23 ILE A 22 33.087 18.512 23.539 1.00 0.00 H new ATOM 0 HD11 ILE A 22 36.553 19.351 25.308 1.00 0.00 H new ATOM 0 HD12 ILE A 22 35.355 18.427 24.371 1.00 0.00 H new ATOM 0 HD13 ILE A 22 35.917 20.009 23.781 1.00 0.00 H new ATOM 346 N GLY A 23 34.710 22.002 21.720 1.00 0.00 N ATOM 347 CA GLY A 23 35.527 21.899 20.506 1.00 0.00 C ATOM 348 C GLY A 23 34.691 21.778 19.231 1.00 0.00 C ATOM 349 O GLY A 23 34.607 22.727 18.448 1.00 0.00 O ATOM 0 H GLY A 23 34.686 22.951 22.093 1.00 0.00 H new ATOM 0 HA2 GLY A 23 36.169 22.777 20.431 1.00 0.00 H new ATOM 0 HA3 GLY A 23 36.182 21.032 20.588 1.00 0.00 H new ATOM 353 N GLU A 24 34.052 20.623 19.038 1.00 0.00 N ATOM 354 CA GLU A 24 33.244 20.284 17.850 1.00 0.00 C ATOM 355 C GLU A 24 32.017 19.382 18.130 1.00 0.00 C ATOM 356 O GLU A 24 31.393 18.886 17.189 1.00 0.00 O ATOM 357 CB GLU A 24 34.149 19.735 16.724 1.00 0.00 C ATOM 358 CG GLU A 24 34.793 18.365 17.004 1.00 0.00 C ATOM 359 CD GLU A 24 35.203 17.672 15.696 1.00 0.00 C ATOM 360 OE1 GLU A 24 34.343 17.001 15.073 1.00 0.00 O ATOM 361 OE2 GLU A 24 36.382 17.787 15.272 1.00 0.00 O1- ATOM 0 H GLU A 24 34.079 19.868 19.723 1.00 0.00 H new ATOM 0 HA GLU A 24 32.795 21.218 17.511 1.00 0.00 H new ATOM 0 HB2 GLU A 24 33.559 19.660 15.811 1.00 0.00 H new ATOM 0 HB3 GLU A 24 34.942 20.458 16.533 1.00 0.00 H new ATOM 0 HG2 GLU A 24 35.668 18.494 17.641 1.00 0.00 H new ATOM 0 HG3 GLU A 24 34.091 17.734 17.550 1.00 0.00 H new ATOM 368 N ALA A 25 31.639 19.192 19.399 1.00 0.00 N ATOM 369 CA ALA A 25 30.416 18.490 19.819 1.00 0.00 C ATOM 370 C ALA A 25 29.694 19.292 20.914 1.00 0.00 C ATOM 371 O ALA A 25 30.357 19.963 21.706 1.00 0.00 O ATOM 372 CB ALA A 25 30.777 17.069 20.270 1.00 0.00 C ATOM 0 H ALA A 25 32.190 19.532 20.187 1.00 0.00 H new ATOM 0 HA ALA A 25 29.723 18.406 18.982 1.00 0.00 H new ATOM 0 HB1 ALA A 25 29.873 16.546 20.582 1.00 0.00 H new ATOM 0 HB2 ALA A 25 31.240 16.531 19.443 1.00 0.00 H new ATOM 0 HB3 ALA A 25 31.474 17.119 21.106 1.00 0.00 H new ATOM 378 N CYS A 26 28.357 19.249 20.981 1.00 0.00 N ATOM 379 CA CYS A 26 27.578 20.158 21.830 1.00 0.00 C ATOM 380 C CYS A 26 26.638 19.458 22.824 1.00 0.00 C ATOM 381 O CYS A 26 25.859 18.568 22.471 1.00 0.00 O ATOM 382 CB CYS A 26 26.882 21.187 20.933 1.00 0.00 C ATOM 383 SG CYS A 26 26.082 22.543 21.823 1.00 0.00 S ATOM 0 H CYS A 26 27.789 18.588 20.452 1.00 0.00 H new ATOM 0 HA CYS A 26 28.267 20.677 22.496 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.616 21.605 20.245 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.133 20.675 20.328 1.00 0.00 H new ATOM 388 N LYS A 27 26.711 19.897 24.087 1.00 0.00 N ATOM 389 CA LYS A 27 25.992 19.341 25.242 1.00 0.00 C ATOM 390 C LYS A 27 24.943 20.324 25.756 1.00 0.00 C ATOM 391 O LYS A 27 25.157 21.535 25.716 1.00 0.00 O ATOM 392 CB LYS A 27 26.985 18.942 26.346 1.00 0.00 C ATOM 393 CG LYS A 27 28.041 17.958 25.815 1.00 0.00 C ATOM 394 CD LYS A 27 28.695 17.159 26.942 1.00 0.00 C ATOM 395 CE LYS A 27 29.770 16.224 26.373 1.00 0.00 C ATOM 396 NZ LYS A 27 30.402 15.415 27.441 1.00 0.00 N1+ ATOM 0 H LYS A 27 27.302 20.688 24.344 1.00 0.00 H new ATOM 0 HA LYS A 27 25.464 18.442 24.925 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.478 19.833 26.735 1.00 0.00 H new ATOM 0 HB3 LYS A 27 26.446 18.487 27.177 1.00 0.00 H new ATOM 0 HG2 LYS A 27 27.575 17.272 25.107 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.807 18.508 25.268 1.00 0.00 H new ATOM 0 HD2 LYS A 27 29.141 17.839 27.668 1.00 0.00 H new ATOM 0 HD3 LYS A 27 27.940 16.578 27.471 1.00 0.00 H new ATOM 0 HE2 LYS A 27 29.324 15.563 25.630 1.00 0.00 H new ATOM 0 HE3 LYS A 27 30.532 16.812 25.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 31.124 14.793 27.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 30.848 16.046 28.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 29.678 14.837 27.913 1.00 0.00 H new ATOM 410 N CYS A 28 23.824 19.813 26.264 1.00 0.00 N ATOM 411 CA CYS A 28 22.803 20.633 26.917 1.00 0.00 C ATOM 412 C CYS A 28 23.142 20.873 28.401 1.00 0.00 C ATOM 413 O CYS A 28 23.724 19.997 29.046 1.00 0.00 O ATOM 414 CB CYS A 28 21.424 19.996 26.711 1.00 0.00 C ATOM 415 SG CYS A 28 20.986 19.686 24.979 1.00 0.00 S ATOM 0 H CYS A 28 23.598 18.819 26.235 1.00 0.00 H new ATOM 0 HA CYS A 28 22.781 21.621 26.457 1.00 0.00 H new ATOM 0 HB2 CYS A 28 21.389 19.052 27.255 1.00 0.00 H new ATOM 0 HB3 CYS A 28 20.669 20.646 27.152 1.00 0.00 H new ATOM 420 N VAL A 29 22.791 22.045 28.950 1.00 0.00 N ATOM 421 CA VAL A 29 23.209 22.475 30.301 1.00 0.00 C ATOM 422 C VAL A 29 22.162 23.314 31.064 1.00 0.00 C ATOM 423 O VAL A 29 21.549 24.222 30.493 1.00 0.00 O ATOM 424 CB VAL A 29 24.545 23.244 30.270 1.00 0.00 C ATOM 425 CG1 VAL A 29 25.730 22.319 29.971 1.00 0.00 C ATOM 426 CG2 VAL A 29 24.549 24.424 29.285 1.00 0.00 C ATOM 0 H VAL A 29 22.206 22.728 28.470 1.00 0.00 H new ATOM 0 HA VAL A 29 23.327 21.540 30.848 1.00 0.00 H new ATOM 0 HB VAL A 29 24.657 23.655 31.273 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.652 22.901 29.958 1.00 0.00 H new ATOM 0 HG12 VAL A 29 25.796 21.551 30.742 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.586 21.846 29.000 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.519 24.920 29.315 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.360 24.057 28.276 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.770 25.134 29.564 1.00 0.00 H new ATOM 436 N PRO A 30 21.982 23.093 32.385 1.00 0.00 N ATOM 437 CA PRO A 30 20.915 23.699 33.203 1.00 0.00 C ATOM 438 C PRO A 30 21.133 25.172 33.605 1.00 0.00 C ATOM 439 O PRO A 30 20.413 25.701 34.455 1.00 0.00 O ATOM 440 CB PRO A 30 20.847 22.804 34.444 1.00 0.00 C ATOM 441 CG PRO A 30 22.291 22.351 34.639 1.00 0.00 C ATOM 442 CD PRO A 30 22.767 22.168 33.200 1.00 0.00 C ATOM 0 HA PRO A 30 19.993 23.744 32.623 1.00 0.00 H new ATOM 0 HB2 PRO A 30 20.477 23.350 35.312 1.00 0.00 H new ATOM 0 HB3 PRO A 30 20.178 21.957 34.291 1.00 0.00 H new ATOM 0 HG2 PRO A 30 22.883 23.095 35.172 1.00 0.00 H new ATOM 0 HG3 PRO A 30 22.354 21.425 35.210 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.832 22.382 33.113 1.00 0.00 H new ATOM 0 HD3 PRO A 30 22.620 21.139 32.870 1.00 0.00 H new ATOM 450 N TYR A 31 22.158 25.815 33.044 1.00 0.00 N ATOM 451 CA TYR A 31 22.692 27.135 33.427 1.00 0.00 C ATOM 452 C TYR A 31 21.664 28.275 33.324 1.00 0.00 C ATOM 453 O TYR A 31 21.392 28.925 34.362 1.00 0.00 O ATOM 454 CB TYR A 31 23.956 27.452 32.602 1.00 0.00 C ATOM 455 CG TYR A 31 25.106 26.446 32.590 1.00 0.00 C ATOM 456 CD1 TYR A 31 25.184 25.350 33.480 1.00 0.00 C ATOM 457 CD2 TYR A 31 26.134 26.637 31.647 1.00 0.00 C ATOM 458 CE1 TYR A 31 26.248 24.427 33.382 1.00 0.00 C ATOM 459 CE2 TYR A 31 27.202 25.724 31.555 1.00 0.00 C ATOM 460 CZ TYR A 31 27.251 24.602 32.404 1.00 0.00 C ATOM 461 OH TYR A 31 28.256 23.702 32.261 1.00 0.00 O ATOM 462 OXT TYR A 31 21.151 28.534 32.212 1.00 0.00 O1- ATOM 0 H TYR A 31 22.673 25.409 32.263 1.00 0.00 H new ATOM 0 HA TYR A 31 22.951 27.072 34.484 1.00 0.00 H new ATOM 0 HB2 TYR A 31 23.644 27.607 31.569 1.00 0.00 H new ATOM 0 HB3 TYR A 31 24.353 28.401 32.961 1.00 0.00 H new ATOM 0 HD1 TYR A 31 24.426 25.218 34.238 1.00 0.00 H new ATOM 0 HD2 TYR A 31 26.103 27.492 30.988 1.00 0.00 H new ATOM 0 HE1 TYR A 31 26.295 23.585 34.057 1.00 0.00 H new ATOM 0 HE2 TYR A 31 27.987 25.885 30.830 1.00 0.00 H new ATOM 0 HH TYR A 31 27.938 22.812 32.520 1.00 0.00 H new