USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 238 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 6 ASN : amide:sc= -0.039 K(o=-0.039,f=-1.9!) USER MOD Single : A 15 CYS SG : rot 77:sc= -0.925 USER MOD Single : A 18 THR OG1 : rot -34:sc= -0.882 USER MOD Single : A 24 MET CE :methyl 156:sc= -0.126 (180deg=-0.799) USER MOD Single : A 26 THR OG1 : rot -170:sc= -0.0491 USER MOD Single : A 28 SER OG : rot 100:sc= -0.46 USER MOD Single : A 31 LYS NZ :NH3+ 161:sc= -0.0503 (180deg=-0.516) USER MOD Single : A 32 THR OG1 : rot -17:sc= 0.736 USER MOD Single : A 33 THR OG1 : rot 50:sc= 0.463 USER MOD Single : A 35 ASN : amide:sc= -0.0584 K(o=-0.058,f=-0.68) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 50 N GLU A 5 16.343 -1.368 13.323 1.00 41.67 N ATOM 51 CA GLU A 5 15.044 -0.754 13.086 1.00 41.21 C ATOM 52 C GLU A 5 14.898 0.519 13.912 1.00 41.92 C ATOM 53 O GLU A 5 15.859 0.990 14.519 1.00 74.72 O ATOM 54 CB GLU A 5 13.948 -1.746 13.465 1.00 49.24 C ATOM 55 CG GLU A 5 14.105 -2.115 14.933 1.00 55.48 C ATOM 56 CD GLU A 5 13.194 -3.288 15.279 1.00 92.06 C ATOM 57 OE1 GLU A 5 13.207 -3.706 16.426 1.00206.49 O ATOM 58 OE2 GLU A 5 12.498 -3.755 14.392 1.00197.24 O1- ATOM 0 HA GLU A 5 14.958 -0.492 12.031 1.00 41.21 H new ATOM 0 HB2 GLU A 5 12.966 -1.308 13.289 1.00 49.24 H new ATOM 0 HB3 GLU A 5 14.015 -2.638 12.843 1.00 49.24 H new ATOM 0 HG2 GLU A 5 15.142 -2.377 15.141 1.00 55.48 H new ATOM 0 HG3 GLU A 5 13.860 -1.257 15.560 1.00 55.48 H new ATOM 65 N ASN A 6 13.690 1.074 13.932 1.00 50.73 N ATOM 66 CA ASN A 6 13.439 2.294 14.690 1.00 71.04 C ATOM 67 C ASN A 6 13.738 2.065 16.167 1.00 65.17 C ATOM 68 O ASN A 6 14.292 2.934 16.841 1.00 94.86 O ATOM 69 CB ASN A 6 11.982 2.726 14.520 1.00 94.83 C ATOM 70 CG ASN A 6 11.754 3.253 13.108 1.00160.94 C ATOM 71 OD1 ASN A 6 12.706 3.634 12.427 1.00219.73 O ATOM 72 ND2 ASN A 6 10.542 3.300 12.625 1.00244.88 N ATOM 0 H ASN A 6 12.878 0.703 13.438 1.00 50.73 H new ATOM 0 HA ASN A 6 14.092 3.081 14.312 1.00 71.04 H new ATOM 0 HB2 ASN A 6 11.319 1.882 14.713 1.00 94.83 H new ATOM 0 HB3 ASN A 6 11.736 3.498 15.249 1.00 94.83 H new ATOM 0 HD21 ASN A 6 10.382 3.653 11.681 1.00244.88 H new ATOM 0 HD22 ASN A 6 9.755 2.984 13.191 1.00244.88 H new ATOM 79 N GLY A 7 13.372 0.884 16.663 1.00 51.80 N ATOM 80 CA GLY A 7 13.606 0.528 18.064 1.00 71.47 C ATOM 81 C GLY A 7 14.250 -0.849 18.164 1.00 41.04 C ATOM 82 O GLY A 7 13.572 -1.849 18.403 1.00 44.54 O ATOM 0 H GLY A 7 12.912 0.156 16.116 1.00 51.80 H new ATOM 0 HA2 GLY A 7 14.251 1.272 18.532 1.00 71.47 H new ATOM 0 HA3 GLY A 7 12.662 0.535 18.610 1.00 71.47 H new ATOM 86 N ASP A 8 15.564 -0.894 17.979 1.00 27.00 N ATOM 87 CA ASP A 8 16.295 -2.153 18.049 1.00 14.15 C ATOM 88 C ASP A 8 16.156 -2.777 19.431 1.00 9.37 C ATOM 89 O ASP A 8 15.945 -3.983 19.562 1.00 14.61 O ATOM 90 CB ASP A 8 17.775 -1.919 17.735 1.00 15.06 C ATOM 91 CG ASP A 8 18.519 -3.249 17.707 1.00 21.22 C ATOM 92 OD1 ASP A 8 19.674 -3.251 17.312 1.00119.56 O ATOM 93 OD2 ASP A 8 17.925 -4.247 18.079 1.00133.27 O1- ATOM 0 H ASP A 8 16.143 -0.078 17.780 1.00 27.00 H new ATOM 0 HA ASP A 8 15.874 -2.837 17.312 1.00 14.15 H new ATOM 0 HB2 ASP A 8 17.876 -1.416 16.773 1.00 15.06 H new ATOM 0 HB3 ASP A 8 18.215 -1.263 18.486 1.00 15.06 H new ATOM 98 N CYS A 9 16.277 -1.946 20.456 1.00 5.93 N ATOM 99 CA CYS A 9 16.161 -2.421 21.829 1.00 7.54 C ATOM 100 C CYS A 9 14.770 -2.992 22.076 1.00 14.60 C ATOM 101 O CYS A 9 14.613 -4.031 22.716 1.00 25.78 O ATOM 102 CB CYS A 9 16.437 -1.273 22.791 1.00 6.63 C ATOM 103 SG CYS A 9 18.189 -0.873 22.699 1.00 10.91 S ATOM 0 H CYS A 9 16.454 -0.946 20.365 1.00 5.93 H new ATOM 0 HA CYS A 9 16.892 -3.212 21.995 1.00 7.54 H new ATOM 0 HB2 CYS A 9 15.834 -0.404 22.529 1.00 6.63 H new ATOM 0 HB3 CYS A 9 16.164 -1.555 23.808 1.00 6.63 H new ATOM 108 N ALA A 10 13.767 -2.303 21.547 1.00 16.26 N ATOM 109 CA ALA A 10 12.380 -2.733 21.688 1.00 32.04 C ATOM 110 C ALA A 10 11.477 -1.869 20.810 1.00 45.47 C ATOM 111 O ALA A 10 11.869 -0.780 20.391 1.00119.04 O ATOM 112 CB ALA A 10 11.940 -2.636 23.152 1.00 30.10 C ATOM 0 H ALA A 10 13.888 -1.441 21.015 1.00 16.26 H new ATOM 0 HA ALA A 10 12.299 -3.772 21.368 1.00 32.04 H new ATOM 0 HB1 ALA A 10 10.903 -2.960 23.243 1.00 30.10 H new ATOM 0 HB2 ALA A 10 12.575 -3.275 23.766 1.00 30.10 H new ATOM 0 HB3 ALA A 10 12.029 -1.604 23.491 1.00 30.10 H new ATOM 118 N ALA A 11 10.272 -2.355 20.528 1.00 30.62 N ATOM 119 CA ALA A 11 9.343 -1.603 19.693 1.00 35.24 C ATOM 120 C ALA A 11 9.013 -0.255 20.331 1.00 22.78 C ATOM 121 O ALA A 11 9.034 0.779 19.663 1.00 53.33 O ATOM 122 CB ALA A 11 8.054 -2.403 19.496 1.00 60.49 C ATOM 0 H ALA A 11 9.920 -3.253 20.860 1.00 30.62 H new ATOM 0 HA ALA A 11 9.816 -1.428 18.727 1.00 35.24 H new ATOM 0 HB1 ALA A 11 7.365 -1.835 18.871 1.00 60.49 H new ATOM 0 HB2 ALA A 11 8.285 -3.352 19.011 1.00 60.49 H new ATOM 0 HB3 ALA A 11 7.592 -2.593 20.465 1.00 60.49 H new ATOM 128 N ASP A 12 8.718 -0.272 21.627 1.00 18.98 N ATOM 129 CA ASP A 12 8.396 0.957 22.344 1.00 31.05 C ATOM 130 C ASP A 12 9.641 1.825 22.504 1.00 22.98 C ATOM 131 O ASP A 12 9.577 3.050 22.410 1.00 37.14 O ATOM 132 CB ASP A 12 7.824 0.624 23.723 1.00 48.35 C ATOM 133 CG ASP A 12 6.427 0.029 23.580 1.00104.83 C ATOM 134 OD1 ASP A 12 5.869 0.131 22.500 1.00258.73 O ATOM 135 OD2 ASP A 12 5.936 -0.519 24.552 1.00213.46 O1- ATOM 0 H ASP A 12 8.695 -1.116 22.199 1.00 18.98 H new ATOM 0 HA ASP A 12 7.653 1.508 21.767 1.00 31.05 H new ATOM 0 HB2 ASP A 12 8.478 -0.081 24.236 1.00 48.35 H new ATOM 0 HB3 ASP A 12 7.783 1.524 24.336 1.00 48.35 H new ATOM 140 N GLU A 13 10.772 1.171 22.753 1.00 17.60 N ATOM 141 CA GLU A 13 12.038 1.872 22.935 1.00 12.01 C ATOM 142 C GLU A 13 12.596 2.351 21.597 1.00 10.07 C ATOM 143 O GLU A 13 12.121 1.946 20.535 1.00 12.81 O ATOM 144 CB GLU A 13 13.043 0.940 23.601 1.00 11.74 C ATOM 145 CG GLU A 13 12.497 0.495 24.960 1.00 13.49 C ATOM 146 CD GLU A 13 12.548 1.654 25.948 1.00142.36 C ATOM 147 OE1 GLU A 13 13.150 2.660 25.618 1.00339.06 O ATOM 148 OE2 GLU A 13 11.985 1.519 27.021 1.00335.28 O1- ATOM 0 H GLU A 13 10.837 0.156 22.833 1.00 17.60 H new ATOM 0 HA GLU A 13 11.862 2.743 23.566 1.00 12.01 H new ATOM 0 HB2 GLU A 13 13.226 0.072 22.968 1.00 11.74 H new ATOM 0 HB3 GLU A 13 13.999 1.449 23.729 1.00 11.74 H new ATOM 0 HG2 GLU A 13 11.471 0.144 24.851 1.00 13.49 H new ATOM 0 HG3 GLU A 13 13.082 -0.343 25.339 1.00 13.49 H new ATOM 155 N CYS A 14 13.612 3.215 21.657 1.00 9.12 N ATOM 156 CA CYS A 14 14.239 3.752 20.445 1.00 10.69 C ATOM 157 C CYS A 14 15.668 3.233 20.313 1.00 9.56 C ATOM 158 O CYS A 14 16.203 2.619 21.234 1.00 13.62 O ATOM 159 CB CYS A 14 14.264 5.283 20.501 1.00 13.96 C ATOM 160 SG CYS A 14 15.504 5.826 21.695 1.00 42.96 S ATOM 0 H CYS A 14 14.018 3.557 22.528 1.00 9.12 H new ATOM 0 HA CYS A 14 13.656 3.427 19.583 1.00 10.69 H new ATOM 0 HB2 CYS A 14 14.491 5.689 19.515 1.00 13.96 H new ATOM 0 HB3 CYS A 14 13.282 5.663 20.783 1.00 13.96 H new ATOM 165 N CYS A 15 16.280 3.500 19.163 1.00 9.60 N ATOM 166 CA CYS A 15 17.653 3.073 18.911 1.00 9.28 C ATOM 167 C CYS A 15 18.306 4.025 17.918 1.00 9.92 C ATOM 168 O CYS A 15 17.764 4.276 16.842 1.00 13.31 O ATOM 169 CB CYS A 15 17.663 1.653 18.339 1.00 12.90 C ATOM 170 SG CYS A 15 19.373 1.106 18.097 1.00 39.11 S ATOM 0 H CYS A 15 15.848 4.009 18.392 1.00 9.60 H new ATOM 0 HA CYS A 15 18.208 3.084 19.849 1.00 9.28 H new ATOM 0 HB2 CYS A 15 17.146 0.974 19.017 1.00 12.90 H new ATOM 0 HB3 CYS A 15 17.125 1.628 17.391 1.00 12.90 H new ATOM 0 HG CYS A 15 19.886 0.766 19.242 1.00 39.11 H new ATOM 175 N VAL A 16 19.468 4.564 18.280 1.00 9.56 N ATOM 176 CA VAL A 16 20.168 5.495 17.399 1.00 11.99 C ATOM 177 C VAL A 16 21.675 5.382 17.592 1.00 7.73 C ATOM 178 O VAL A 16 22.174 5.425 18.717 1.00 8.83 O ATOM 179 CB VAL A 16 19.711 6.925 17.698 1.00 18.37 C ATOM 180 CG1 VAL A 16 20.047 7.280 19.147 1.00 39.61 C ATOM 181 CG2 VAL A 16 20.424 7.894 16.754 1.00115.21 C ATOM 0 H VAL A 16 19.939 4.376 19.165 1.00 9.56 H new ATOM 0 HA VAL A 16 19.932 5.246 16.364 1.00 11.99 H new ATOM 0 HB VAL A 16 18.634 7.000 17.550 1.00 18.37 H new ATOM 0 HG11 VAL A 16 19.721 8.299 19.357 1.00 39.61 H new ATOM 0 HG12 VAL A 16 19.537 6.590 19.818 1.00 39.61 H new ATOM 0 HG13 VAL A 16 21.124 7.205 19.300 1.00 39.61 H new ATOM 0 HG21 VAL A 16 20.100 8.913 16.966 1.00115.21 H new ATOM 0 HG22 VAL A 16 21.501 7.818 16.901 1.00115.21 H new ATOM 0 HG23 VAL A 16 20.180 7.642 15.722 1.00115.21 H new ATOM 191 N ASP A 17 22.399 5.233 16.481 1.00 14.34 N ATOM 192 CA ASP A 17 23.858 5.110 16.523 1.00 11.90 C ATOM 193 C ASP A 17 24.520 6.298 15.838 1.00 13.15 C ATOM 194 O ASP A 17 24.136 6.690 14.736 1.00 25.96 O ATOM 195 CB ASP A 17 24.292 3.819 15.827 1.00 20.80 C ATOM 196 CG ASP A 17 23.644 2.618 16.508 1.00 28.72 C ATOM 197 OD1 ASP A 17 23.717 2.541 17.724 1.00135.42 O ATOM 198 OD2 ASP A 17 23.081 1.795 15.804 1.00114.17 O1- ATOM 0 H ASP A 17 22.000 5.195 15.543 1.00 14.34 H new ATOM 0 HA ASP A 17 24.169 5.088 17.568 1.00 11.90 H new ATOM 0 HB2 ASP A 17 24.007 3.849 14.775 1.00 20.80 H new ATOM 0 HB3 ASP A 17 25.377 3.725 15.860 1.00 20.80 H new ATOM 203 N THR A 18 25.534 6.854 16.495 1.00 11.55 N ATOM 204 CA THR A 18 26.281 7.990 15.957 1.00 17.10 C ATOM 205 C THR A 18 27.766 7.672 15.957 1.00 10.63 C ATOM 206 O THR A 18 28.211 6.768 16.661 1.00 6.49 O ATOM 207 CB THR A 18 26.031 9.242 16.800 1.00 28.52 C ATOM 208 OG1 THR A 18 26.194 8.924 18.172 1.00 26.49 O ATOM 209 CG2 THR A 18 24.618 9.763 16.552 1.00 45.38 C ATOM 0 H THR A 18 25.860 6.534 17.407 1.00 11.55 H new ATOM 0 HA THR A 18 25.944 8.176 14.937 1.00 17.10 H new ATOM 0 HB THR A 18 26.745 10.016 16.519 1.00 28.52 H new ATOM 0 HG1 THR A 18 25.898 8.004 18.332 1.00 26.49 H new ATOM 0 HG21 THR A 18 24.448 10.654 17.156 1.00 45.38 H new ATOM 0 HG22 THR A 18 24.502 10.012 15.497 1.00 45.38 H new ATOM 0 HG23 THR A 18 23.894 8.996 16.826 1.00 45.38 H new ATOM 217 N VAL A 19 28.527 8.426 15.178 1.00 16.32 N ATOM 218 CA VAL A 19 29.951 8.233 15.097 1.00 13.34 C ATOM 219 C VAL A 19 30.546 9.258 14.155 1.00 25.88 C ATOM 220 O VAL A 19 30.245 9.300 12.963 1.00 42.11 O ATOM 221 CB VAL A 19 30.304 6.822 14.625 1.00 15.48 C ATOM 222 CG1 VAL A 19 29.528 6.479 13.349 1.00 29.06 C ATOM 223 CG2 VAL A 19 31.812 6.754 14.344 1.00 20.67 C ATOM 0 H VAL A 19 28.170 9.181 14.592 1.00 16.32 H new ATOM 0 HA VAL A 19 30.368 8.360 16.096 1.00 13.34 H new ATOM 0 HB VAL A 19 30.036 6.104 15.400 1.00 15.48 H new ATOM 0 HG11 VAL A 19 29.789 5.472 13.024 1.00 29.06 H new ATOM 0 HG12 VAL A 19 28.458 6.530 13.549 1.00 29.06 H new ATOM 0 HG13 VAL A 19 29.785 7.191 12.565 1.00 29.06 H new ATOM 0 HG21 VAL A 19 32.074 5.751 14.007 1.00 20.67 H new ATOM 0 HG22 VAL A 19 32.071 7.477 13.570 1.00 20.67 H new ATOM 0 HG23 VAL A 19 32.363 6.986 15.256 1.00 20.67 H new ATOM 233 N PHE A 20 31.383 10.080 14.727 1.00 24.58 N ATOM 234 CA PHE A 20 32.055 11.143 14.004 1.00 40.34 C ATOM 235 C PHE A 20 33.456 10.715 13.600 1.00 40.37 C ATOM 236 O PHE A 20 33.837 10.822 12.433 1.00 66.02 O ATOM 237 CB PHE A 20 32.123 12.396 14.892 1.00 48.79 C ATOM 238 CG PHE A 20 32.241 12.016 16.362 1.00 35.75 C ATOM 239 CD1 PHE A 20 31.170 11.388 17.033 1.00 30.20 C ATOM 240 CD2 PHE A 20 33.417 12.315 17.064 1.00 40.95 C ATOM 241 CE1 PHE A 20 31.290 11.064 18.386 1.00 30.41 C ATOM 242 CE2 PHE A 20 33.530 11.985 18.420 1.00 45.84 C ATOM 243 CZ PHE A 20 32.468 11.361 19.081 1.00 40.81 C ATOM 0 H PHE A 20 31.625 10.036 15.717 1.00 24.58 H new ATOM 0 HA PHE A 20 31.492 11.366 13.098 1.00 40.34 H new ATOM 0 HB2 PHE A 20 32.977 13.007 14.601 1.00 48.79 H new ATOM 0 HB3 PHE A 20 31.231 13.003 14.740 1.00 48.79 H new ATOM 0 HD1 PHE A 20 30.259 11.158 16.501 1.00 30.20 H new ATOM 0 HD2 PHE A 20 34.238 12.801 16.558 1.00 40.95 H new ATOM 0 HE1 PHE A 20 30.470 10.582 18.898 1.00 30.41 H new ATOM 0 HE2 PHE A 20 34.439 12.213 18.956 1.00 45.84 H new ATOM 0 HZ PHE A 20 32.556 11.108 20.127 1.00 40.81 H new ATOM 253 N GLU A 21 34.231 10.260 14.576 1.00 41.31 N ATOM 254 CA GLU A 21 35.594 9.855 14.341 1.00 56.16 C ATOM 255 C GLU A 21 35.812 8.397 14.713 1.00 58.61 C ATOM 256 O GLU A 21 34.886 7.695 15.117 1.00201.19 O ATOM 257 CB GLU A 21 36.472 10.744 15.190 1.00 57.37 C ATOM 258 CG GLU A 21 36.225 10.455 16.670 1.00193.56 C ATOM 259 CD GLU A 21 36.878 11.538 17.525 1.00304.62 C ATOM 260 OE1 GLU A 21 36.674 11.522 18.728 1.00451.81 O ATOM 261 OE2 GLU A 21 37.574 12.367 16.964 1.00442.88 O1- ATOM 0 H GLU A 21 33.926 10.165 15.545 1.00 41.31 H new ATOM 0 HA GLU A 21 35.835 9.953 13.283 1.00 56.16 H new ATOM 0 HB2 GLU A 21 37.521 10.574 14.947 1.00 57.37 H new ATOM 0 HB3 GLU A 21 36.261 11.791 14.975 1.00 57.37 H new ATOM 0 HG2 GLU A 21 35.154 10.419 16.869 1.00193.56 H new ATOM 0 HG3 GLU A 21 36.631 9.478 16.932 1.00193.56 H new ATOM 268 N GLY A 22 37.051 7.958 14.564 1.00 86.70 N ATOM 269 CA GLY A 22 37.418 6.574 14.875 1.00104.66 C ATOM 270 C GLY A 22 37.912 6.448 16.313 1.00 71.50 C ATOM 271 O GLY A 22 38.079 5.341 16.827 1.00 89.87 O ATOM 0 H GLY A 22 37.824 8.534 14.230 1.00 86.70 H new ATOM 0 HA2 GLY A 22 36.557 5.923 14.725 1.00104.66 H new ATOM 0 HA3 GLY A 22 38.195 6.237 14.189 1.00104.66 H new ATOM 275 N ASP A 23 38.149 7.585 16.952 1.00 44.68 N ATOM 276 CA ASP A 23 38.632 7.595 18.328 1.00 43.33 C ATOM 277 C ASP A 23 37.617 6.961 19.271 1.00 37.55 C ATOM 278 O ASP A 23 37.976 6.174 20.147 1.00 61.37 O ATOM 279 CB ASP A 23 38.905 9.031 18.773 1.00 40.74 C ATOM 280 CG ASP A 23 39.575 9.035 20.142 1.00141.86 C ATOM 281 OD1 ASP A 23 39.617 7.985 20.762 1.00328.18 O ATOM 282 OD2 ASP A 23 40.037 10.088 20.551 1.00304.58 O1- ATOM 0 H ASP A 23 38.016 8.510 16.543 1.00 44.68 H new ATOM 0 HA ASP A 23 39.553 7.013 18.366 1.00 43.33 H new ATOM 0 HB2 ASP A 23 39.544 9.531 18.045 1.00 40.74 H new ATOM 0 HB3 ASP A 23 37.971 9.591 18.815 1.00 40.74 H new ATOM 287 N MET A 24 36.352 7.320 19.093 1.00 23.24 N ATOM 288 CA MET A 24 35.287 6.791 19.944 1.00 32.50 C ATOM 289 C MET A 24 33.943 6.829 19.222 1.00 25.13 C ATOM 290 O MET A 24 33.680 7.728 18.421 1.00 54.40 O ATOM 291 CB MET A 24 35.201 7.619 21.230 1.00 47.36 C ATOM 292 CG MET A 24 34.107 7.056 22.140 1.00151.73 C ATOM 293 SD MET A 24 34.115 7.948 23.716 1.00209.23 S ATOM 294 CE MET A 24 33.498 9.536 23.099 1.00243.29 C ATOM 0 H MET A 24 36.037 7.970 18.373 1.00 23.24 H new ATOM 0 HA MET A 24 35.520 5.754 20.185 1.00 32.50 H new ATOM 0 HB2 MET A 24 36.160 7.604 21.748 1.00 47.36 H new ATOM 0 HB3 MET A 24 34.986 8.660 20.989 1.00 47.36 H new ATOM 0 HG2 MET A 24 33.133 7.154 21.660 1.00151.73 H new ATOM 0 HG3 MET A 24 34.273 5.992 22.311 1.00151.73 H new ATOM 0 HE1 MET A 24 33.029 10.086 23.915 1.00243.29 H new ATOM 0 HE2 MET A 24 34.328 10.118 22.699 1.00243.29 H new ATOM 0 HE3 MET A 24 32.765 9.360 22.312 1.00243.29 H new ATOM 304 N VAL A 25 33.088 5.849 19.522 1.00 22.44 N ATOM 305 CA VAL A 25 31.760 5.767 18.910 1.00 15.37 C ATOM 306 C VAL A 25 30.683 6.141 19.924 1.00 17.47 C ATOM 307 O VAL A 25 30.783 5.816 21.107 1.00 29.52 O ATOM 308 CB VAL A 25 31.495 4.351 18.382 1.00 23.36 C ATOM 309 CG1 VAL A 25 30.028 4.232 17.932 1.00 58.39 C ATOM 310 CG2 VAL A 25 32.418 4.078 17.191 1.00 55.25 C ATOM 0 H VAL A 25 33.292 5.101 20.185 1.00 22.44 H new ATOM 0 HA VAL A 25 31.728 6.469 18.077 1.00 15.37 H new ATOM 0 HB VAL A 25 31.688 3.625 19.172 1.00 23.36 H new ATOM 0 HG11 VAL A 25 29.843 3.225 17.557 1.00 58.39 H new ATOM 0 HG12 VAL A 25 29.371 4.431 18.778 1.00 58.39 H new ATOM 0 HG13 VAL A 25 29.830 4.955 17.141 1.00 58.39 H new ATOM 0 HG21 VAL A 25 32.234 3.073 16.811 1.00 55.25 H new ATOM 0 HG22 VAL A 25 32.220 4.805 16.403 1.00 55.25 H new ATOM 0 HG23 VAL A 25 33.457 4.161 17.509 1.00 55.25 H new ATOM 320 N THR A 26 29.656 6.834 19.439 1.00 13.60 N ATOM 321 CA THR A 26 28.545 7.276 20.281 1.00 21.19 C ATOM 322 C THR A 26 27.235 6.631 19.833 1.00 16.55 C ATOM 323 O THR A 26 26.921 6.601 18.643 1.00 11.43 O ATOM 324 CB THR A 26 28.429 8.794 20.186 1.00 27.07 C ATOM 325 OG1 THR A 26 29.613 9.383 20.703 1.00 34.75 O ATOM 326 CG2 THR A 26 27.220 9.283 20.988 1.00 44.39 C ATOM 0 H THR A 26 29.569 7.104 18.459 1.00 13.60 H new ATOM 0 HA THR A 26 28.738 6.977 21.311 1.00 21.19 H new ATOM 0 HB THR A 26 28.297 9.081 19.143 1.00 27.07 H new ATOM 0 HG1 THR A 26 29.485 10.351 20.792 1.00 34.75 H new ATOM 0 HG21 THR A 26 27.148 10.368 20.912 1.00 44.39 H new ATOM 0 HG22 THR A 26 26.312 8.830 20.590 1.00 44.39 H new ATOM 0 HG23 THR A 26 27.338 8.999 22.034 1.00 44.39 H new ATOM 334 N ARG A 27 26.473 6.118 20.797 1.00 22.38 N ATOM 335 CA ARG A 27 25.193 5.474 20.503 1.00 20.21 C ATOM 336 C ARG A 27 24.245 5.610 21.689 1.00 16.96 C ATOM 337 O ARG A 27 24.672 5.921 22.801 1.00 20.06 O ATOM 338 CB ARG A 27 25.415 3.992 20.192 1.00 22.14 C ATOM 339 CG ARG A 27 25.991 3.296 21.425 1.00124.30 C ATOM 340 CD ARG A 27 26.437 1.879 21.052 1.00109.38 C ATOM 341 NE ARG A 27 25.284 1.074 20.661 1.00227.73 N ATOM 342 CZ ARG A 27 24.557 0.421 21.565 1.00426.12 C ATOM 343 NH1 ARG A 27 23.535 -0.296 21.186 1.00767.09 N1+ ATOM 344 NH2 ARG A 27 24.865 0.500 22.830 1.00581.78 N ATOM 0 H ARG A 27 26.718 6.135 21.787 1.00 22.38 H new ATOM 0 HA ARG A 27 24.748 5.964 19.637 1.00 20.21 H new ATOM 0 HB2 ARG A 27 24.474 3.525 19.903 1.00 22.14 H new ATOM 0 HB3 ARG A 27 26.096 3.884 19.348 1.00 22.14 H new ATOM 0 HG2 ARG A 27 26.836 3.864 21.814 1.00124.30 H new ATOM 0 HG3 ARG A 27 25.242 3.256 22.216 1.00124.30 H new ATOM 0 HD2 ARG A 27 27.156 1.920 20.233 1.00109.38 H new ATOM 0 HD3 ARG A 27 26.944 1.415 21.898 1.00109.38 H new ATOM 0 HE ARG A 27 25.030 1.010 19.675 1.00227.73 H new ATOM 0 HH11 ARG A 27 23.293 -0.356 20.197 1.00767.09 H new ATOM 0 HH12 ARG A 27 22.978 -0.796 21.879 1.00767.09 H new ATOM 0 HH21 ARG A 27 25.663 1.062 23.126 1.00581.78 H new ATOM 0 HH22 ARG A 27 24.308 -0.000 23.523 1.00581.78 H new ATOM 358 N SER A 28 22.952 5.380 21.449 1.00 14.60 N ATOM 359 CA SER A 28 21.955 5.487 22.515 1.00 14.92 C ATOM 360 C SER A 28 20.797 4.526 22.272 1.00 12.12 C ATOM 361 O SER A 28 20.440 4.238 21.130 1.00 13.41 O ATOM 362 CB SER A 28 21.425 6.919 22.594 1.00 23.26 C ATOM 363 OG SER A 28 20.449 7.002 23.625 1.00146.32 O ATOM 0 H SER A 28 22.575 5.122 20.537 1.00 14.60 H new ATOM 0 HA SER A 28 22.434 5.224 23.458 1.00 14.92 H new ATOM 0 HB2 SER A 28 22.243 7.611 22.795 1.00 23.26 H new ATOM 0 HB3 SER A 28 20.988 7.211 21.639 1.00 23.26 H new ATOM 0 HG SER A 28 20.856 7.383 24.431 1.00146.32 H new ATOM 369 N CYS A 29 20.215 4.036 23.362 1.00 10.48 N ATOM 370 CA CYS A 29 19.094 3.108 23.278 1.00 9.97 C ATOM 371 C CYS A 29 18.477 2.932 24.663 1.00 11.60 C ATOM 372 O CYS A 29 19.124 2.422 25.579 1.00 15.64 O ATOM 373 CB CYS A 29 19.568 1.751 22.729 1.00 9.52 C ATOM 374 SG CYS A 29 18.222 0.949 21.846 1.00 10.40 S ATOM 0 H CYS A 29 20.501 4.266 24.313 1.00 10.48 H new ATOM 0 HA CYS A 29 18.343 3.511 22.599 1.00 9.97 H new ATOM 0 HB2 CYS A 29 20.418 1.895 22.062 1.00 9.52 H new ATOM 0 HB3 CYS A 29 19.908 1.116 23.547 1.00 9.52 H new ATOM 379 N GLU A 30 17.233 3.370 24.819 1.00 13.52 N ATOM 380 CA GLU A 30 16.552 3.268 26.105 1.00 17.41 C ATOM 381 C GLU A 30 15.908 1.899 26.284 1.00 10.81 C ATOM 382 O GLU A 30 15.670 1.181 25.315 1.00 23.22 O ATOM 383 CB GLU A 30 15.491 4.362 26.210 1.00 37.83 C ATOM 384 CG GLU A 30 16.178 5.725 26.180 1.00108.13 C ATOM 385 CD GLU A 30 16.947 5.950 27.475 1.00240.52 C ATOM 386 OE1 GLU A 30 17.767 6.853 27.506 1.00422.56 O ATOM 387 OE2 GLU A 30 16.705 5.216 28.420 1.00410.81 O1- ATOM 0 H GLU A 30 16.678 3.796 24.077 1.00 13.52 H new ATOM 0 HA GLU A 30 17.291 3.396 26.896 1.00 17.41 H new ATOM 0 HB2 GLU A 30 14.782 4.279 25.386 1.00 37.83 H new ATOM 0 HB3 GLU A 30 14.922 4.247 27.133 1.00 37.83 H new ATOM 0 HG2 GLU A 30 16.858 5.780 25.330 1.00108.13 H new ATOM 0 HG3 GLU A 30 15.436 6.512 26.047 1.00108.13 H new ATOM 394 N LYS A 31 15.631 1.541 27.540 1.00 11.96 N ATOM 395 CA LYS A 31 15.010 0.254 27.859 1.00 11.40 C ATOM 396 C LYS A 31 13.736 0.471 28.668 1.00 10.99 C ATOM 397 O LYS A 31 13.671 1.365 29.512 1.00 12.86 O ATOM 398 CB LYS A 31 15.980 -0.604 28.672 1.00 21.40 C ATOM 399 CG LYS A 31 17.225 -0.905 27.834 1.00 57.81 C ATOM 400 CD LYS A 31 18.186 -1.779 28.642 1.00115.52 C ATOM 401 CE LYS A 31 19.423 -2.092 27.799 1.00250.23 C ATOM 402 NZ LYS A 31 20.149 -0.828 27.492 1.00462.10 N1+ ATOM 0 H LYS A 31 15.827 2.125 28.353 1.00 11.96 H new ATOM 0 HA LYS A 31 14.764 -0.254 26.927 1.00 11.40 H new ATOM 0 HB2 LYS A 31 16.262 -0.084 29.587 1.00 21.40 H new ATOM 0 HB3 LYS A 31 15.496 -1.534 28.970 1.00 21.40 H new ATOM 0 HG2 LYS A 31 16.942 -1.414 26.913 1.00 57.81 H new ATOM 0 HG3 LYS A 31 17.716 0.025 27.547 1.00 57.81 H new ATOM 0 HD2 LYS A 31 18.478 -1.266 29.558 1.00115.52 H new ATOM 0 HD3 LYS A 31 17.691 -2.704 28.938 1.00115.52 H new ATOM 0 HE2 LYS A 31 20.078 -2.778 28.336 1.00250.23 H new ATOM 0 HE3 LYS A 31 19.130 -2.589 26.874 1.00250.23 H new ATOM 0 HZ1 LYS A 31 21.126 -1.048 27.212 1.00462.10 H new ATOM 0 HZ2 LYS A 31 19.669 -0.332 26.714 1.00462.10 H new ATOM 0 HZ3 LYS A 31 20.159 -0.220 28.336 1.00462.10 H new ATOM 416 N THR A 32 12.726 -0.353 28.407 1.00 15.51 N ATOM 417 CA THR A 32 11.456 -0.242 29.124 1.00 22.44 C ATOM 418 C THR A 32 11.522 -1.006 30.442 1.00 26.60 C ATOM 419 O THR A 32 11.767 -2.212 30.463 1.00 57.43 O ATOM 420 CB THR A 32 10.317 -0.799 28.265 1.00 56.28 C ATOM 421 OG1 THR A 32 10.213 -0.041 27.068 1.00111.17 O ATOM 422 CG2 THR A 32 9.002 -0.715 29.040 1.00102.70 C ATOM 0 H THR A 32 12.759 -1.099 27.712 1.00 15.51 H new ATOM 0 HA THR A 32 11.268 0.811 29.333 1.00 22.44 H new ATOM 0 HB THR A 32 10.524 -1.840 28.019 1.00 56.28 H new ATOM 0 HG1 THR A 32 10.687 0.810 27.177 1.00111.17 H new ATOM 0 HG21 THR A 32 8.193 -1.112 28.427 1.00102.70 H new ATOM 0 HG22 THR A 32 9.082 -1.298 29.957 1.00102.70 H new ATOM 0 HG23 THR A 32 8.792 0.325 29.289 1.00102.70 H new ATOM 430 N THR A 33 11.296 -0.292 31.541 1.00 22.47 N ATOM 431 CA THR A 33 11.327 -0.903 32.867 1.00 41.60 C ATOM 432 C THR A 33 10.458 -0.134 33.825 1.00 38.03 C ATOM 433 O THR A 33 10.912 0.785 34.505 1.00 52.73 O ATOM 434 CB THR A 33 12.763 -0.960 33.398 1.00 63.25 C ATOM 435 OG1 THR A 33 13.351 0.329 33.305 1.00 96.20 O ATOM 436 CG2 THR A 33 13.581 -1.956 32.574 1.00121.65 C ATOM 0 H THR A 33 11.090 0.707 31.540 1.00 22.47 H new ATOM 0 HA THR A 33 10.942 -1.919 32.781 1.00 41.60 H new ATOM 0 HB THR A 33 12.750 -1.282 34.439 1.00 63.25 H new ATOM 0 HG1 THR A 33 12.746 0.993 33.696 1.00 96.20 H new ATOM 0 HG21 THR A 33 14.601 -1.993 32.956 1.00121.65 H new ATOM 0 HG22 THR A 33 13.130 -2.946 32.647 1.00121.65 H new ATOM 0 HG23 THR A 33 13.595 -1.640 31.531 1.00121.65 H new ATOM 444 N GLY A 34 9.201 -0.539 33.885 1.00 40.93 N ATOM 445 CA GLY A 34 8.268 0.097 34.779 1.00 45.59 C ATOM 446 C GLY A 34 7.885 1.482 34.272 1.00 40.97 C ATOM 447 O GLY A 34 6.722 1.883 34.343 1.00 82.17 O ATOM 0 H GLY A 34 8.812 -1.299 33.328 1.00 40.93 H new ATOM 0 HA2 GLY A 34 7.374 -0.519 34.876 1.00 45.59 H new ATOM 0 HA3 GLY A 34 8.708 0.178 35.773 1.00 45.59 H new ATOM 451 N ASN A 35 8.873 2.209 33.751 1.00 32.51 N ATOM 452 CA ASN A 35 8.644 3.556 33.218 1.00 33.20 C ATOM 453 C ASN A 35 9.343 3.716 31.873 1.00 23.17 C ATOM 454 O ASN A 35 10.465 3.246 31.685 1.00 27.01 O ATOM 455 CB ASN A 35 9.175 4.602 34.198 1.00 54.51 C ATOM 456 CG ASN A 35 8.468 4.467 35.542 1.00 80.73 C ATOM 457 OD1 ASN A 35 7.245 4.327 35.589 1.00117.80 O ATOM 458 ND2 ASN A 35 9.167 4.498 36.643 1.00220.46 N ATOM 0 H ASN A 35 9.840 1.890 33.686 1.00 32.51 H new ATOM 0 HA ASN A 35 7.572 3.700 33.082 1.00 33.20 H new ATOM 0 HB2 ASN A 35 10.250 4.476 34.329 1.00 54.51 H new ATOM 0 HB3 ASN A 35 9.018 5.602 33.795 1.00 54.51 H new ATOM 0 HD21 ASN A 35 8.701 4.406 37.546 1.00220.46 H new ATOM 0 HD22 ASN A 35 10.180 4.614 36.601 1.00220.46 H new ATOM 465 N PHE A 36 8.671 4.377 30.937 1.00 35.72 N ATOM 466 CA PHE A 36 9.222 4.592 29.610 1.00 33.41 C ATOM 467 C PHE A 36 10.094 5.843 29.577 1.00 28.51 C ATOM 468 O PHE A 36 9.864 6.792 30.327 1.00 45.23 O ATOM 469 CB PHE A 36 8.075 4.742 28.617 1.00 67.53 C ATOM 470 CG PHE A 36 7.301 3.447 28.550 1.00 86.71 C ATOM 471 CD1 PHE A 36 6.227 3.234 29.422 1.00106.51 C ATOM 472 CD2 PHE A 36 7.650 2.464 27.615 1.00 99.48 C ATOM 473 CE1 PHE A 36 5.503 2.037 29.361 1.00134.48 C ATOM 474 CE2 PHE A 36 6.926 1.268 27.555 1.00134.27 C ATOM 475 CZ PHE A 36 5.852 1.054 28.428 1.00149.48 C ATOM 0 H PHE A 36 7.741 4.773 31.076 1.00 35.72 H new ATOM 0 HA PHE A 36 9.843 3.737 29.343 1.00 33.41 H new ATOM 0 HB2 PHE A 36 7.418 5.556 28.923 1.00 67.53 H new ATOM 0 HB3 PHE A 36 8.463 4.999 27.631 1.00 67.53 H new ATOM 0 HD1 PHE A 36 5.957 3.993 30.142 1.00106.51 H new ATOM 0 HD2 PHE A 36 8.477 2.629 26.941 1.00 99.48 H new ATOM 0 HE1 PHE A 36 4.675 1.872 30.034 1.00134.48 H new ATOM 0 HE2 PHE A 36 7.196 0.509 26.835 1.00134.27 H new ATOM 0 HZ PHE A 36 5.293 0.131 28.381 1.00149.48 H new ATOM 485 N THR A 37 11.094 5.839 28.699 1.00 20.06 N ATOM 486 CA THR A 37 11.997 6.975 28.562 1.00 27.18 C ATOM 487 C THR A 37 12.599 7.001 27.161 1.00 41.87 C ATOM 488 O THR A 37 13.225 6.036 26.723 1.00169.86 O ATOM 489 CB THR A 37 13.114 6.888 29.608 1.00 26.52 C ATOM 490 OG1 THR A 37 14.238 7.633 29.162 1.00 81.95 O ATOM 491 CG2 THR A 37 13.516 5.426 29.820 1.00 75.69 C ATOM 0 H THR A 37 11.298 5.061 28.072 1.00 20.06 H new ATOM 0 HA THR A 37 11.432 7.893 28.721 1.00 27.18 H new ATOM 0 HB THR A 37 12.756 7.299 30.552 1.00 26.52 H new ATOM 0 HG1 THR A 37 14.952 7.579 29.831 1.00 81.95 H new ATOM 0 HG21 THR A 37 14.310 5.371 30.565 1.00 75.69 H new ATOM 0 HG22 THR A 37 12.653 4.858 30.168 1.00 75.69 H new ATOM 0 HG23 THR A 37 13.871 5.006 28.879 1.00 75.69 H new ATOM 499 N GLU A 38 12.389 8.109 26.462 1.00 26.53 N ATOM 500 CA GLU A 38 12.897 8.266 25.101 1.00 30.29 C ATOM 501 C GLU A 38 14.367 8.680 25.101 1.00 25.39 C ATOM 502 O GLU A 38 14.828 9.379 26.004 1.00 51.60 O ATOM 503 CB GLU A 38 12.071 9.319 24.359 1.00 54.82 C ATOM 504 CG GLU A 38 12.527 9.400 22.900 1.00165.84 C ATOM 505 CD GLU A 38 11.654 10.389 22.135 1.00292.92 C ATOM 506 OE1 GLU A 38 10.759 10.953 22.744 1.00414.19 O ATOM 507 OE2 GLU A 38 11.894 10.569 20.953 1.00537.65 O1- ATOM 0 H GLU A 38 11.870 8.914 26.813 1.00 26.53 H new ATOM 0 HA GLU A 38 12.812 7.304 24.596 1.00 30.29 H new ATOM 0 HB2 GLU A 38 11.012 9.063 24.405 1.00 54.82 H new ATOM 0 HB3 GLU A 38 12.186 10.290 24.840 1.00 54.82 H new ATOM 0 HG2 GLU A 38 13.570 9.712 22.853 1.00165.84 H new ATOM 0 HG3 GLU A 38 12.467 8.415 22.436 1.00165.84 H new ATOM 514 N CYS A 39 15.092 8.248 24.071 1.00 15.84 N ATOM 515 CA CYS A 39 16.513 8.576 23.934 1.00 14.30 C ATOM 516 C CYS A 39 16.758 10.041 24.324 1.00 22.31 C ATOM 517 O CYS A 39 15.818 10.830 24.412 1.00 32.92 O ATOM 518 CB CYS A 39 16.982 8.313 22.476 1.00 18.08 C ATOM 519 SG CYS A 39 15.575 7.826 21.450 1.00 17.41 S ATOM 0 H CYS A 39 14.720 7.670 23.318 1.00 15.84 H new ATOM 0 HA CYS A 39 17.090 7.940 24.604 1.00 14.30 H new ATOM 0 HB2 CYS A 39 17.447 9.210 22.068 1.00 18.08 H new ATOM 0 HB3 CYS A 39 17.739 7.529 22.465 1.00 18.08 H new ATOM 524 N PRO A 40 17.993 10.407 24.558 1.00 27.27 N ATOM 525 CA PRO A 40 18.353 11.800 24.947 1.00 47.66 C ATOM 526 C PRO A 40 18.310 12.751 23.753 1.00 71.54 C ATOM 527 O PRO A 40 18.683 12.387 22.640 1.00 87.70 O ATOM 528 CB PRO A 40 19.777 11.653 25.499 1.00 53.85 C ATOM 529 CG PRO A 40 20.352 10.500 24.743 1.00 46.04 C ATOM 530 CD PRO A 40 19.184 9.543 24.472 1.00 25.70 C ATOM 0 HA PRO A 40 17.658 12.230 25.668 1.00 47.66 H new ATOM 0 HB2 PRO A 40 20.359 12.561 25.342 1.00 53.85 H new ATOM 0 HB3 PRO A 40 19.769 11.460 26.572 1.00 53.85 H new ATOM 0 HG2 PRO A 40 20.807 10.834 23.810 1.00 46.04 H new ATOM 0 HG3 PRO A 40 21.134 10.007 25.320 1.00 46.04 H new ATOM 0 HD2 PRO A 40 19.269 9.076 23.491 1.00 25.70 H new ATOM 0 HD3 PRO A 40 19.148 8.738 25.206 1.00 25.70 H new ATOM 538 N GLY A 41 17.857 13.972 24.002 1.00105.24 N ATOM 539 CA GLY A 41 17.771 14.976 22.950 1.00147.55 C ATOM 540 C GLY A 41 19.154 15.306 22.400 1.00161.74 C ATOM 541 O GLY A 41 19.331 15.486 21.196 1.00244.37 O ATOM 0 H GLY A 41 17.545 14.291 24.919 1.00105.24 H new ATOM 0 HA2 GLY A 41 17.132 14.612 22.145 1.00147.55 H new ATOM 0 HA3 GLY A 41 17.306 15.880 23.342 1.00147.55 H new ATOM 545 N LEU A 42 20.131 15.385 23.300 1.00162.48 N ATOM 546 CA LEU A 42 21.513 15.696 22.919 1.00191.48 C ATOM 547 C LEU A 42 22.426 14.512 23.225 1.00166.66 C ATOM 548 O LEU A 42 22.195 13.767 24.178 1.00251.38 O ATOM 549 CB LEU A 42 22.001 16.925 23.693 1.00307.99 C ATOM 550 CG LEU A 42 21.051 18.105 23.454 1.00452.28 C ATOM 551 CD1 LEU A 42 21.521 19.304 24.284 1.00681.24 C ATOM 552 CD2 LEU A 42 21.042 18.482 21.963 1.00527.46 C ATOM 0 H LEU A 42 19.995 15.238 24.300 1.00162.48 H new ATOM 0 HA LEU A 42 21.541 15.902 21.849 1.00191.48 H new ATOM 0 HB2 LEU A 42 22.052 16.698 24.758 1.00307.99 H new ATOM 0 HB3 LEU A 42 23.010 17.189 23.375 1.00307.99 H new ATOM 0 HG LEU A 42 20.042 17.822 23.752 1.00452.28 H new ATOM 0 HD11 LEU A 42 20.850 20.147 24.119 1.00681.24 H new ATOM 0 HD12 LEU A 42 21.517 19.039 25.341 1.00681.24 H new ATOM 0 HD13 LEU A 42 22.532 19.581 23.984 1.00681.24 H new ATOM 0 HD21 LEU A 42 20.364 19.321 21.804 1.00527.46 H new ATOM 0 HD22 LEU A 42 22.048 18.764 21.653 1.00527.46 H new ATOM 0 HD23 LEU A 42 20.707 17.628 21.374 1.00527.46 H new