USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 216 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= -0.243 K(o=-0.24,f=-1.2) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -50:sc= 1.27 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 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 18.614 28.785 17.821 1.00 0.00 N ATOM 34 CA CYS A 3 19.458 28.008 18.732 1.00 0.00 C ATOM 35 C CYS A 3 19.637 28.755 20.070 1.00 0.00 C ATOM 36 O CYS A 3 19.999 29.932 20.094 1.00 0.00 O ATOM 37 CB CYS A 3 20.794 27.697 18.045 1.00 0.00 C ATOM 38 SG CYS A 3 21.836 29.120 17.630 1.00 0.00 S ATOM 0 HA CYS A 3 18.978 27.059 18.969 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.365 27.033 18.693 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.587 27.146 17.128 1.00 0.00 H new ATOM 43 N ASN A 4 19.404 28.080 21.196 1.00 0.00 N ATOM 44 CA ASN A 4 19.535 28.617 22.555 1.00 0.00 C ATOM 45 C ASN A 4 20.995 28.504 23.045 1.00 0.00 C ATOM 46 O ASN A 4 21.338 27.694 23.910 1.00 0.00 O ATOM 47 CB ASN A 4 18.507 27.918 23.465 1.00 0.00 C ATOM 48 CG ASN A 4 17.143 28.577 23.415 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.827 29.439 24.222 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.278 28.197 22.511 1.00 0.00 N ATOM 0 H ASN A 4 19.107 27.104 21.188 1.00 0.00 H new ATOM 0 HA ASN A 4 19.309 29.683 22.577 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.413 26.874 23.166 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.872 27.924 24.492 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.350 28.619 22.484 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.531 27.478 21.833 1.00 0.00 H new ATOM 57 N LEU A 5 21.877 29.300 22.436 1.00 0.00 N ATOM 58 CA LEU A 5 23.330 29.221 22.599 1.00 0.00 C ATOM 59 C LEU A 5 23.796 29.481 24.042 1.00 0.00 C ATOM 60 O LEU A 5 24.600 28.709 24.561 1.00 0.00 O ATOM 61 CB LEU A 5 23.965 30.177 21.569 1.00 0.00 C ATOM 62 CG LEU A 5 25.492 30.132 21.384 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.278 30.864 22.468 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.036 28.708 21.241 1.00 0.00 C ATOM 0 H LEU A 5 21.590 30.040 21.796 1.00 0.00 H new ATOM 0 HA LEU A 5 23.666 28.202 22.407 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.506 29.977 20.601 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.693 31.195 21.847 1.00 0.00 H new ATOM 0 HG LEU A 5 25.647 30.667 20.447 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.345 30.783 22.261 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.989 31.915 22.480 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.062 30.418 23.439 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.118 28.743 21.114 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.794 28.135 22.136 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.583 28.231 20.372 1.00 0.00 H new ATOM 76 N ARG A 6 23.275 30.506 24.724 1.00 0.00 N ATOM 77 CA ARG A 6 23.610 30.801 26.135 1.00 0.00 C ATOM 78 C ARG A 6 23.183 29.684 27.100 1.00 0.00 C ATOM 79 O ARG A 6 24.025 29.184 27.847 1.00 0.00 O ATOM 80 CB ARG A 6 23.041 32.161 26.561 1.00 0.00 C ATOM 81 CG ARG A 6 23.739 33.296 25.800 1.00 0.00 C ATOM 82 CD ARG A 6 23.257 34.653 26.305 1.00 0.00 C ATOM 83 NE ARG A 6 23.917 35.738 25.569 1.00 0.00 N ATOM 84 CZ ARG A 6 23.596 37.019 25.617 1.00 0.00 C ATOM 85 NH1 ARG A 6 22.677 37.482 26.414 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 24.197 37.874 24.847 1.00 0.00 N ATOM 0 H ARG A 6 22.606 31.161 24.318 1.00 0.00 H new ATOM 0 HA ARG A 6 24.697 30.851 26.194 1.00 0.00 H new ATOM 0 HB2 ARG A 6 21.969 32.190 26.367 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.175 32.298 27.634 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.819 33.217 25.927 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.536 33.205 24.733 1.00 0.00 H new ATOM 0 HD2 ARG A 6 22.176 34.729 26.186 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.468 34.747 27.370 1.00 0.00 H new ATOM 0 HE ARG A 6 24.696 35.479 24.964 1.00 0.00 H new ATOM 0 HH11 ARG A 6 22.173 36.848 27.034 1.00 0.00 H new ATOM 0 HH12 ARG A 6 22.461 38.479 26.419 1.00 0.00 H new ATOM 0 HH21 ARG A 6 24.921 37.558 24.201 1.00 0.00 H new ATOM 0 HH22 ARG A 6 23.946 38.862 24.888 1.00 0.00 H new ATOM 100 N ARG A 7 21.926 29.206 27.024 1.00 0.00 N ATOM 101 CA ARG A 7 21.441 28.023 27.787 1.00 0.00 C ATOM 102 C ARG A 7 22.293 26.778 27.521 1.00 0.00 C ATOM 103 O ARG A 7 22.501 25.966 28.426 1.00 0.00 O ATOM 104 CB ARG A 7 19.986 27.690 27.406 1.00 0.00 C ATOM 105 CG ARG A 7 18.911 28.536 28.109 1.00 0.00 C ATOM 106 CD ARG A 7 17.493 28.267 27.563 1.00 0.00 C ATOM 107 NE ARG A 7 17.156 26.827 27.495 1.00 0.00 N ATOM 108 CZ ARG A 7 16.460 26.213 26.553 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.806 26.816 25.609 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 16.419 24.919 26.515 1.00 0.00 N ATOM 0 H ARG A 7 21.210 29.626 26.431 1.00 0.00 H new ATOM 0 HA ARG A 7 21.512 28.288 28.842 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.873 27.812 26.329 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.801 26.639 27.629 1.00 0.00 H new ATOM 0 HG2 ARG A 7 18.930 28.326 29.178 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.149 29.593 27.987 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.765 28.774 28.196 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.406 28.701 26.567 1.00 0.00 H new ATOM 0 HE ARG A 7 17.498 26.244 28.259 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.806 27.835 25.559 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.291 26.271 24.917 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.924 24.372 27.212 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.882 24.447 25.788 1.00 0.00 H new ATOM 124 N CYS A 8 22.774 26.630 26.289 1.00 0.00 N ATOM 125 CA CYS A 8 23.648 25.547 25.865 1.00 0.00 C ATOM 126 C CYS A 8 25.061 25.689 26.450 1.00 0.00 C ATOM 127 O CYS A 8 25.505 24.772 27.128 1.00 0.00 O ATOM 128 CB CYS A 8 23.637 25.512 24.339 1.00 0.00 C ATOM 129 SG CYS A 8 24.736 24.331 23.530 1.00 0.00 S ATOM 0 H CYS A 8 22.557 27.283 25.536 1.00 0.00 H new ATOM 0 HA CYS A 8 23.283 24.594 26.248 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.618 25.302 24.014 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.888 26.509 23.977 1.00 0.00 H new ATOM 134 N GLU A 9 25.752 26.825 26.299 1.00 0.00 N ATOM 135 CA GLU A 9 27.090 27.042 26.877 1.00 0.00 C ATOM 136 C GLU A 9 27.127 26.786 28.389 1.00 0.00 C ATOM 137 O GLU A 9 28.032 26.092 28.867 1.00 0.00 O ATOM 138 CB GLU A 9 27.578 28.479 26.630 1.00 0.00 C ATOM 139 CG GLU A 9 28.190 28.715 25.243 1.00 0.00 C ATOM 140 CD GLU A 9 28.821 30.115 25.125 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.508 30.388 24.110 1.00 0.00 O ATOM 142 OE2 GLU A 9 28.666 30.953 26.046 1.00 0.00 O1- ATOM 0 H GLU A 9 25.401 27.624 25.771 1.00 0.00 H new ATOM 0 HA GLU A 9 27.743 26.326 26.378 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.739 29.162 26.764 1.00 0.00 H new ATOM 0 HB3 GLU A 9 28.319 28.733 27.388 1.00 0.00 H new ATOM 0 HG2 GLU A 9 28.949 27.957 25.047 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.419 28.599 24.481 1.00 0.00 H new ATOM 149 N LEU A 10 26.136 27.293 29.133 1.00 0.00 N ATOM 150 CA LEU A 10 26.064 27.112 30.585 1.00 0.00 C ATOM 151 C LEU A 10 25.708 25.658 30.966 1.00 0.00 C ATOM 152 O LEU A 10 26.121 25.175 32.017 1.00 0.00 O ATOM 153 CB LEU A 10 25.164 28.220 31.174 1.00 0.00 C ATOM 154 CG LEU A 10 23.658 27.925 31.280 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.308 27.273 32.615 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.835 29.207 31.193 1.00 0.00 C ATOM 0 H LEU A 10 25.365 27.838 28.746 1.00 0.00 H new ATOM 0 HA LEU A 10 27.042 27.240 31.049 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.532 28.458 32.172 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.290 29.116 30.566 1.00 0.00 H new ATOM 0 HG LEU A 10 23.425 27.256 30.452 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.236 27.079 32.655 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.851 26.333 32.714 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.586 27.941 33.430 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.775 28.965 31.271 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.115 29.875 32.007 1.00 0.00 H new ATOM 0 HD23 LEU A 10 23.026 29.698 30.239 1.00 0.00 H new ATOM 168 N SER A 11 25.025 24.924 30.080 1.00 0.00 N ATOM 169 CA SER A 11 24.832 23.471 30.198 1.00 0.00 C ATOM 170 C SER A 11 26.136 22.701 29.927 1.00 0.00 C ATOM 171 O SER A 11 26.530 21.848 30.722 1.00 0.00 O ATOM 172 CB SER A 11 23.699 23.006 29.272 1.00 0.00 C ATOM 173 OG SER A 11 23.528 21.603 29.321 1.00 0.00 O ATOM 0 H SER A 11 24.585 25.325 29.251 1.00 0.00 H new ATOM 0 HA SER A 11 24.544 23.250 31.226 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.769 23.497 29.560 1.00 0.00 H new ATOM 0 HB3 SER A 11 23.917 23.311 28.248 1.00 0.00 H new ATOM 0 HG SER A 11 22.798 21.341 28.721 1.00 0.00 H new ATOM 179 N CYS A 12 26.873 23.061 28.873 1.00 0.00 N ATOM 180 CA CYS A 12 28.140 22.444 28.462 1.00 0.00 C ATOM 181 C CYS A 12 29.260 22.660 29.500 1.00 0.00 C ATOM 182 O CYS A 12 30.163 21.829 29.632 1.00 0.00 O ATOM 183 CB CYS A 12 28.520 22.992 27.075 1.00 0.00 C ATOM 184 SG CYS A 12 27.290 22.733 25.769 1.00 0.00 S ATOM 0 H CYS A 12 26.592 23.823 28.255 1.00 0.00 H new ATOM 0 HA CYS A 12 28.010 21.363 28.401 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.708 24.062 27.166 1.00 0.00 H new ATOM 0 HB3 CYS A 12 29.457 22.529 26.765 1.00 0.00 H new ATOM 189 N ARG A 13 29.148 23.706 30.335 1.00 0.00 N ATOM 190 CA ARG A 13 30.005 23.938 31.508 1.00 0.00 C ATOM 191 C ARG A 13 29.996 22.760 32.486 1.00 0.00 C ATOM 192 O ARG A 13 31.048 22.452 33.050 1.00 0.00 O ATOM 193 CB ARG A 13 29.541 25.228 32.200 1.00 0.00 C ATOM 194 CG ARG A 13 30.382 25.623 33.427 1.00 0.00 C ATOM 195 CD ARG A 13 29.858 26.890 34.105 1.00 0.00 C ATOM 196 NE ARG A 13 28.428 26.783 34.440 1.00 0.00 N ATOM 197 CZ ARG A 13 27.583 27.787 34.545 1.00 0.00 C ATOM 198 NH1 ARG A 13 27.955 29.032 34.562 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 26.312 27.551 34.620 1.00 0.00 N ATOM 0 H ARG A 13 28.442 24.431 30.209 1.00 0.00 H new ATOM 0 HA ARG A 13 31.036 24.039 31.170 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.567 26.044 31.478 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.502 25.108 32.509 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.382 24.803 34.145 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.417 25.778 33.121 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.430 27.079 35.013 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.014 27.745 33.447 1.00 0.00 H new ATOM 0 HE ARG A 13 28.059 25.847 34.606 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.944 29.270 34.492 1.00 0.00 H new ATOM 0 HH12 ARG A 13 27.258 29.772 34.645 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.969 26.591 34.598 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.653 28.326 34.701 1.00 0.00 H new ATOM 213 N SER A 14 28.866 22.056 32.616 1.00 0.00 N ATOM 214 CA SER A 14 28.746 20.837 33.440 1.00 0.00 C ATOM 215 C SER A 14 29.471 19.609 32.853 1.00 0.00 C ATOM 216 O SER A 14 29.561 18.573 33.512 1.00 0.00 O ATOM 217 CB SER A 14 27.277 20.512 33.726 1.00 0.00 C ATOM 218 OG SER A 14 26.619 19.996 32.587 1.00 0.00 O ATOM 0 H SER A 14 27.997 22.315 32.149 1.00 0.00 H new ATOM 0 HA SER A 14 29.254 21.065 34.377 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.217 19.788 34.539 1.00 0.00 H new ATOM 0 HB3 SER A 14 26.765 21.413 34.064 1.00 0.00 H new ATOM 0 HG SER A 14 26.788 20.580 31.819 1.00 0.00 H new ATOM 224 N LEU A 15 30.022 19.726 31.638 1.00 0.00 N ATOM 225 CA LEU A 15 30.937 18.757 31.023 1.00 0.00 C ATOM 226 C LEU A 15 32.398 19.259 31.032 1.00 0.00 C ATOM 227 O LEU A 15 33.317 18.467 30.839 1.00 0.00 O ATOM 228 CB LEU A 15 30.506 18.447 29.574 1.00 0.00 C ATOM 229 CG LEU A 15 29.004 18.330 29.270 1.00 0.00 C ATOM 230 CD1 LEU A 15 28.809 17.967 27.798 1.00 0.00 C ATOM 231 CD2 LEU A 15 28.291 17.276 30.118 1.00 0.00 C ATOM 0 H LEU A 15 29.836 20.527 31.035 1.00 0.00 H new ATOM 0 HA LEU A 15 30.887 17.846 31.620 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.916 19.226 28.931 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.979 17.510 29.280 1.00 0.00 H new ATOM 0 HG LEU A 15 28.567 19.299 29.510 1.00 0.00 H new ATOM 0 HD11 LEU A 15 27.744 17.884 27.582 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.247 18.743 27.171 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.297 17.015 27.590 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.235 17.248 29.851 1.00 0.00 H new ATOM 0 HD22 LEU A 15 28.738 16.299 29.935 1.00 0.00 H new ATOM 0 HD23 LEU A 15 28.391 17.529 31.173 1.00 0.00 H new ATOM 243 N GLY A 16 32.625 20.562 31.246 1.00 0.00 N ATOM 244 CA GLY A 16 33.944 21.211 31.193 1.00 0.00 C ATOM 245 C GLY A 16 34.314 21.834 29.837 1.00 0.00 C ATOM 246 O GLY A 16 35.505 21.988 29.549 1.00 0.00 O ATOM 0 H GLY A 16 31.873 21.215 31.468 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.978 21.990 31.954 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.704 20.475 31.456 1.00 0.00 H new ATOM 250 N LEU A 17 33.324 22.147 28.990 1.00 0.00 N ATOM 251 CA LEU A 17 33.528 22.625 27.613 1.00 0.00 C ATOM 252 C LEU A 17 32.466 23.641 27.147 1.00 0.00 C ATOM 253 O LEU A 17 31.474 23.908 27.831 1.00 0.00 O ATOM 254 CB LEU A 17 33.648 21.424 26.646 1.00 0.00 C ATOM 255 CG LEU A 17 32.667 20.257 26.879 1.00 0.00 C ATOM 256 CD1 LEU A 17 32.053 19.743 25.587 1.00 0.00 C ATOM 257 CD2 LEU A 17 33.401 19.070 27.496 1.00 0.00 C ATOM 0 H LEU A 17 32.339 22.074 29.246 1.00 0.00 H new ATOM 0 HA LEU A 17 34.467 23.179 27.603 1.00 0.00 H new ATOM 0 HB2 LEU A 17 33.509 21.789 25.628 1.00 0.00 H new ATOM 0 HB3 LEU A 17 34.664 21.034 26.709 1.00 0.00 H new ATOM 0 HG LEU A 17 31.887 20.650 27.531 1.00 0.00 H new ATOM 0 HD11 LEU A 17 31.371 18.922 25.810 1.00 0.00 H new ATOM 0 HD12 LEU A 17 31.504 20.549 25.099 1.00 0.00 H new ATOM 0 HD13 LEU A 17 32.843 19.389 24.925 1.00 0.00 H new ATOM 0 HD21 LEU A 17 32.699 18.252 27.656 1.00 0.00 H new ATOM 0 HD22 LEU A 17 34.193 18.742 26.823 1.00 0.00 H new ATOM 0 HD23 LEU A 17 33.836 19.367 28.450 1.00 0.00 H new ATOM 269 N LEU A 18 32.689 24.241 25.975 1.00 0.00 N ATOM 270 CA LEU A 18 31.769 25.184 25.335 1.00 0.00 C ATOM 271 C LEU A 18 30.643 24.482 24.576 1.00 0.00 C ATOM 272 O LEU A 18 30.643 23.267 24.375 1.00 0.00 O ATOM 273 CB LEU A 18 32.558 26.133 24.407 1.00 0.00 C ATOM 274 CG LEU A 18 33.437 27.126 25.179 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.342 27.882 24.210 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.611 28.150 25.960 1.00 0.00 C ATOM 0 H LEU A 18 33.537 24.080 25.431 1.00 0.00 H new ATOM 0 HA LEU A 18 31.289 25.766 26.122 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.185 25.542 23.740 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.858 26.686 23.780 1.00 0.00 H new ATOM 0 HG LEU A 18 34.024 26.542 25.888 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.963 28.585 24.765 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.980 27.174 23.680 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.730 28.427 23.491 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.279 28.829 26.489 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.988 28.718 25.269 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.976 27.633 26.679 1.00 0.00 H new ATOM 288 N GLY A 19 29.677 25.294 24.152 1.00 0.00 N ATOM 289 CA GLY A 19 28.563 24.903 23.291 1.00 0.00 C ATOM 290 C GLY A 19 28.560 25.683 21.971 1.00 0.00 C ATOM 291 O GLY A 19 28.896 26.870 21.953 1.00 0.00 O ATOM 0 H GLY A 19 29.648 26.281 24.409 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.623 23.835 23.082 1.00 0.00 H new ATOM 0 HA3 GLY A 19 27.622 25.072 23.815 1.00 0.00 H new ATOM 295 N LYS A 20 28.212 25.000 20.874 1.00 0.00 N ATOM 296 CA LYS A 20 28.237 25.481 19.483 1.00 0.00 C ATOM 297 C LYS A 20 26.842 25.410 18.855 1.00 0.00 C ATOM 298 O LYS A 20 26.196 24.362 18.911 1.00 0.00 O ATOM 299 CB LYS A 20 29.255 24.626 18.702 1.00 0.00 C ATOM 300 CG LYS A 20 29.398 25.050 17.231 1.00 0.00 C ATOM 301 CD LYS A 20 30.381 24.178 16.438 1.00 0.00 C ATOM 302 CE LYS A 20 29.902 22.723 16.326 1.00 0.00 C ATOM 303 NZ LYS A 20 30.717 21.960 15.357 1.00 0.00 N1+ ATOM 0 H LYS A 20 27.885 24.036 20.935 1.00 0.00 H new ATOM 0 HA LYS A 20 28.539 26.528 19.451 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.227 24.694 19.190 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.950 23.580 18.744 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.420 25.009 16.752 1.00 0.00 H new ATOM 0 HG3 LYS A 20 29.730 26.087 17.190 1.00 0.00 H new ATOM 0 HD2 LYS A 20 30.510 24.595 15.439 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.357 24.202 16.922 1.00 0.00 H new ATOM 0 HE2 LYS A 20 29.954 22.245 17.304 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.857 22.705 16.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 30.368 20.982 15.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.647 22.404 14.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.710 21.957 15.665 1.00 0.00 H new ATOM 317 N CYS A 21 26.384 26.500 18.241 1.00 0.00 N ATOM 318 CA CYS A 21 25.082 26.571 17.571 1.00 0.00 C ATOM 319 C CYS A 21 25.068 25.809 16.229 1.00 0.00 C ATOM 320 O CYS A 21 25.926 26.004 15.361 1.00 0.00 O ATOM 321 CB CYS A 21 24.686 28.043 17.394 1.00 0.00 C ATOM 322 SG CYS A 21 23.234 28.368 16.356 1.00 0.00 S ATOM 0 H CYS A 21 26.912 27.371 18.193 1.00 0.00 H new ATOM 0 HA CYS A 21 24.343 26.074 18.199 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.503 28.469 18.381 1.00 0.00 H new ATOM 0 HB3 CYS A 21 25.536 28.577 16.969 1.00 0.00 H new ATOM 327 N ILE A 22 24.042 24.976 16.052 1.00 0.00 N ATOM 328 CA ILE A 22 23.734 24.192 14.851 1.00 0.00 C ATOM 329 C ILE A 22 22.302 24.535 14.390 1.00 0.00 C ATOM 330 O ILE A 22 21.350 23.783 14.622 1.00 0.00 O ATOM 331 CB ILE A 22 23.960 22.676 15.102 1.00 0.00 C ATOM 332 CG1 ILE A 22 25.341 22.399 15.745 1.00 0.00 C ATOM 333 CG2 ILE A 22 23.813 21.908 13.772 1.00 0.00 C ATOM 334 CD1 ILE A 22 25.685 20.916 15.925 1.00 0.00 C ATOM 0 H ILE A 22 23.357 24.819 16.792 1.00 0.00 H new ATOM 0 HA ILE A 22 24.415 24.453 14.041 1.00 0.00 H new ATOM 0 HB ILE A 22 23.205 22.329 15.807 1.00 0.00 H new ATOM 0 HG12 ILE A 22 26.111 22.863 15.129 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.376 22.886 16.720 1.00 0.00 H new ATOM 0 HG21 ILE A 22 23.971 20.844 13.947 1.00 0.00 H new ATOM 0 HG22 ILE A 22 22.812 22.065 13.370 1.00 0.00 H new ATOM 0 HG23 ILE A 22 24.552 22.272 13.058 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.670 20.824 16.382 1.00 0.00 H new ATOM 0 HD12 ILE A 22 24.941 20.445 16.568 1.00 0.00 H new ATOM 0 HD13 ILE A 22 25.689 20.423 14.953 1.00 0.00 H new ATOM 346 N GLY A 23 22.126 25.710 13.773 1.00 0.00 N ATOM 347 CA GLY A 23 20.846 26.180 13.231 1.00 0.00 C ATOM 348 C GLY A 23 19.821 26.545 14.308 1.00 0.00 C ATOM 349 O GLY A 23 19.855 27.645 14.862 1.00 0.00 O ATOM 0 H GLY A 23 22.887 26.375 13.634 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.026 27.052 12.602 1.00 0.00 H new ATOM 0 HA3 GLY A 23 20.426 25.405 12.590 1.00 0.00 H new ATOM 353 N GLU A 24 18.902 25.622 14.597 1.00 0.00 N ATOM 354 CA GLU A 24 17.907 25.724 15.672 1.00 0.00 C ATOM 355 C GLU A 24 18.285 24.952 16.948 1.00 0.00 C ATOM 356 O GLU A 24 17.548 24.983 17.932 1.00 0.00 O ATOM 357 CB GLU A 24 16.516 25.337 15.135 1.00 0.00 C ATOM 358 CG GLU A 24 16.108 23.853 15.186 1.00 0.00 C ATOM 359 CD GLU A 24 16.756 22.908 14.157 1.00 0.00 C ATOM 360 OE1 GLU A 24 16.190 21.804 13.935 1.00 0.00 O ATOM 361 OE2 GLU A 24 17.814 23.223 13.563 1.00 0.00 O1- ATOM 0 H GLU A 24 18.825 24.751 14.072 1.00 0.00 H new ATOM 0 HA GLU A 24 17.881 26.766 15.990 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.773 25.907 15.692 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.456 25.664 14.097 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.336 23.474 16.182 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.027 23.796 15.063 1.00 0.00 H new ATOM 368 N GLU A 25 19.420 24.254 16.951 1.00 0.00 N ATOM 369 CA GLU A 25 19.911 23.448 18.075 1.00 0.00 C ATOM 370 C GLU A 25 21.317 23.885 18.502 1.00 0.00 C ATOM 371 O GLU A 25 21.952 24.716 17.852 1.00 0.00 O ATOM 372 CB GLU A 25 19.881 21.954 17.710 1.00 0.00 C ATOM 373 CG GLU A 25 18.475 21.487 17.307 1.00 0.00 C ATOM 374 CD GLU A 25 18.317 19.965 17.294 1.00 0.00 C ATOM 375 OE1 GLU A 25 19.317 19.206 17.259 1.00 0.00 O ATOM 376 OE2 GLU A 25 17.158 19.494 17.328 1.00 0.00 O1- ATOM 0 H GLU A 25 20.046 24.231 16.146 1.00 0.00 H new ATOM 0 HA GLU A 25 19.249 23.609 18.926 1.00 0.00 H new ATOM 0 HB2 GLU A 25 20.574 21.768 16.889 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.228 21.366 18.560 1.00 0.00 H new ATOM 0 HG2 GLU A 25 17.747 21.914 17.997 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.241 21.877 16.316 1.00 0.00 H new ATOM 383 N CYS A 26 21.833 23.323 19.591 1.00 0.00 N ATOM 384 CA CYS A 26 23.206 23.546 20.031 1.00 0.00 C ATOM 385 C CYS A 26 23.820 22.272 20.628 1.00 0.00 C ATOM 386 O CYS A 26 23.112 21.431 21.194 1.00 0.00 O ATOM 387 CB CYS A 26 23.216 24.753 20.974 1.00 0.00 C ATOM 388 SG CYS A 26 24.819 25.183 21.695 1.00 0.00 S ATOM 0 H CYS A 26 21.306 22.695 20.198 1.00 0.00 H new ATOM 0 HA CYS A 26 23.850 23.781 19.184 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.842 25.619 20.428 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.515 24.561 21.786 1.00 0.00 H new ATOM 393 N LYS A 27 25.136 22.104 20.469 1.00 0.00 N ATOM 394 CA LYS A 27 25.884 20.885 20.821 1.00 0.00 C ATOM 395 C LYS A 27 27.206 21.234 21.512 1.00 0.00 C ATOM 396 O LYS A 27 27.881 22.179 21.103 1.00 0.00 O ATOM 397 CB LYS A 27 26.076 20.086 19.522 1.00 0.00 C ATOM 398 CG LYS A 27 26.583 18.652 19.719 1.00 0.00 C ATOM 399 CD LYS A 27 26.574 17.896 18.379 1.00 0.00 C ATOM 400 CE LYS A 27 25.171 17.422 17.950 1.00 0.00 C ATOM 401 NZ LYS A 27 24.859 16.070 18.475 1.00 0.00 N1+ ATOM 0 H LYS A 27 25.733 22.834 20.080 1.00 0.00 H new ATOM 0 HA LYS A 27 25.338 20.276 21.541 1.00 0.00 H new ATOM 0 HB2 LYS A 27 25.125 20.051 18.990 1.00 0.00 H new ATOM 0 HB3 LYS A 27 26.779 20.621 18.883 1.00 0.00 H new ATOM 0 HG2 LYS A 27 27.593 18.669 20.129 1.00 0.00 H new ATOM 0 HG3 LYS A 27 25.954 18.132 20.442 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.983 18.543 17.603 1.00 0.00 H new ATOM 0 HD3 LYS A 27 27.234 17.032 18.454 1.00 0.00 H new ATOM 0 HE2 LYS A 27 24.424 18.131 18.306 1.00 0.00 H new ATOM 0 HE3 LYS A 27 25.108 17.412 16.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 23.907 15.788 18.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 25.557 15.388 18.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.894 16.085 19.514 1.00 0.00 H new ATOM 415 N CYS A 28 27.570 20.516 22.574 1.00 0.00 N ATOM 416 CA CYS A 28 28.789 20.798 23.339 1.00 0.00 C ATOM 417 C CYS A 28 30.049 20.254 22.643 1.00 0.00 C ATOM 418 O CYS A 28 30.041 19.101 22.198 1.00 0.00 O ATOM 419 CB CYS A 28 28.665 20.285 24.779 1.00 0.00 C ATOM 420 SG CYS A 28 27.135 20.719 25.641 1.00 0.00 S ATOM 0 H CYS A 28 27.032 19.725 22.929 1.00 0.00 H new ATOM 0 HA CYS A 28 28.904 21.881 23.382 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.757 19.199 24.767 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.506 20.670 25.355 1.00 0.00 H new ATOM 425 N VAL A 29 31.126 21.050 22.586 1.00 0.00 N ATOM 426 CA VAL A 29 32.360 20.734 21.845 1.00 0.00 C ATOM 427 C VAL A 29 33.628 20.957 22.679 1.00 0.00 C ATOM 428 O VAL A 29 33.854 22.035 23.229 1.00 0.00 O ATOM 429 CB VAL A 29 32.436 21.493 20.503 1.00 0.00 C ATOM 430 CG1 VAL A 29 31.370 20.987 19.522 1.00 0.00 C ATOM 431 CG2 VAL A 29 32.290 23.018 20.619 1.00 0.00 C ATOM 0 H VAL A 29 31.167 21.951 23.063 1.00 0.00 H new ATOM 0 HA VAL A 29 32.312 19.668 21.623 1.00 0.00 H new ATOM 0 HB VAL A 29 33.442 21.288 20.137 1.00 0.00 H new ATOM 0 HG11 VAL A 29 31.446 21.539 18.585 1.00 0.00 H new ATOM 0 HG12 VAL A 29 31.526 19.925 19.331 1.00 0.00 H new ATOM 0 HG13 VAL A 29 30.380 21.137 19.952 1.00 0.00 H new ATOM 0 HG21 VAL A 29 32.356 23.466 19.628 1.00 0.00 H new ATOM 0 HG22 VAL A 29 31.324 23.258 21.062 1.00 0.00 H new ATOM 0 HG23 VAL A 29 33.087 23.413 21.250 1.00 0.00 H new ATOM 441 N TYR A 30 34.449 19.905 22.772 1.00 0.00 N ATOM 442 CA TYR A 30 35.742 19.810 23.468 1.00 0.00 C ATOM 443 C TYR A 30 36.814 20.778 22.952 1.00 0.00 C ATOM 444 O TYR A 30 36.724 21.246 21.794 1.00 0.00 O ATOM 445 CB TYR A 30 36.239 18.357 23.346 1.00 0.00 C ATOM 446 CG TYR A 30 35.282 17.324 23.907 1.00 0.00 C ATOM 447 CD1 TYR A 30 35.342 16.997 25.273 1.00 0.00 C ATOM 448 CD2 TYR A 30 34.309 16.718 23.084 1.00 0.00 C ATOM 449 CE1 TYR A 30 34.416 16.096 25.829 1.00 0.00 C ATOM 450 CE2 TYR A 30 33.378 15.815 23.636 1.00 0.00 C ATOM 451 CZ TYR A 30 33.428 15.504 25.012 1.00 0.00 C ATOM 452 OH TYR A 30 32.536 14.631 25.555 1.00 0.00 O ATOM 453 OXT TYR A 30 37.791 21.026 23.698 1.00 0.00 O1- ATOM 0 H TYR A 30 34.207 19.021 22.324 1.00 0.00 H new ATOM 0 HA TYR A 30 35.575 20.099 24.506 1.00 0.00 H new ATOM 0 HB2 TYR A 30 36.421 18.134 22.295 1.00 0.00 H new ATOM 0 HB3 TYR A 30 37.195 18.267 23.861 1.00 0.00 H new ATOM 0 HD1 TYR A 30 36.103 17.440 25.899 1.00 0.00 H new ATOM 0 HD2 TYR A 30 34.278 16.947 22.029 1.00 0.00 H new ATOM 0 HE1 TYR A 30 34.461 15.857 26.881 1.00 0.00 H new ATOM 0 HE2 TYR A 30 32.627 15.361 23.006 1.00 0.00 H new ATOM 0 HH TYR A 30 31.923 14.315 24.859 1.00 0.00 H new