USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=8 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= -0.0438 K(o=-0.044,f=-2!) USER MOD Single : A 15 CYS SG : rot 77:sc= -0.965 USER MOD Single : A 18 THR OG1 : rot 12:sc= -0.326 USER MOD Single : A 24 MET CE :methyl -159:sc= 0 (180deg=-0.445) USER MOD Single : A 26 THR OG1 : rot -170:sc= -0.0351 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -113:sc= 0.273 USER MOD Single : A 33 THR OG1 : rot 50:sc= 0.455 USER MOD Single : A 35 ASN : amide:sc= -0.115 K(o=-0.11,f=-0.99) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.325 USER MOD ----------------------------------------------------------------- ATOM 50 N GLU A 5 16.304 -0.924 13.470 1.00 41.67 N ATOM 51 CA GLU A 5 15.157 -0.100 13.117 1.00 41.21 C ATOM 52 C GLU A 5 15.031 1.075 14.080 1.00 41.92 C ATOM 53 O GLU A 5 15.980 1.411 14.789 1.00 74.72 O ATOM 54 CB GLU A 5 13.891 -0.954 13.167 1.00 49.24 C ATOM 55 CG GLU A 5 13.770 -1.600 14.544 1.00 55.48 C ATOM 56 CD GLU A 5 12.689 -2.675 14.525 1.00 92.06 C ATOM 57 OE1 GLU A 5 12.860 -3.646 13.807 1.00206.49 O ATOM 58 OE2 GLU A 5 11.707 -2.511 15.228 1.00197.24 O1- ATOM 0 HA GLU A 5 15.294 0.293 12.110 1.00 41.21 H new ATOM 0 HB2 GLU A 5 13.015 -0.338 12.964 1.00 49.24 H new ATOM 0 HB3 GLU A 5 13.926 -1.722 12.395 1.00 49.24 H new ATOM 0 HG2 GLU A 5 14.725 -2.039 14.834 1.00 55.48 H new ATOM 0 HG3 GLU A 5 13.528 -0.843 15.290 1.00 55.48 H new ATOM 65 N ASN A 6 13.857 1.697 14.104 1.00 50.73 N ATOM 66 CA ASN A 6 13.630 2.832 14.989 1.00 71.04 C ATOM 67 C ASN A 6 13.829 2.413 16.442 1.00 65.17 C ATOM 68 O ASN A 6 14.393 3.160 17.243 1.00 94.86 O ATOM 69 CB ASN A 6 12.210 3.367 14.800 1.00 94.83 C ATOM 70 CG ASN A 6 12.092 4.071 13.452 1.00160.94 C ATOM 71 OD1 ASN A 6 13.100 4.471 12.869 1.00219.73 O ATOM 72 ND2 ASN A 6 10.914 4.245 12.919 1.00244.88 N ATOM 0 H ASN A 6 13.057 1.438 13.527 1.00 50.73 H new ATOM 0 HA ASN A 6 14.346 3.616 14.742 1.00 71.04 H new ATOM 0 HB2 ASN A 6 11.494 2.547 14.855 1.00 94.83 H new ATOM 0 HB3 ASN A 6 11.964 4.060 15.604 1.00 94.83 H new ATOM 0 HD21 ASN A 6 10.826 4.713 12.017 1.00244.88 H new ATOM 0 HD22 ASN A 6 10.081 3.913 13.404 1.00244.88 H new ATOM 79 N GLY A 7 13.368 1.207 16.773 1.00 51.80 N ATOM 80 CA GLY A 7 13.499 0.675 18.132 1.00 71.47 C ATOM 81 C GLY A 7 14.145 -0.704 18.106 1.00 41.04 C ATOM 82 O GLY A 7 13.475 -1.720 18.283 1.00 44.54 O ATOM 0 H GLY A 7 12.900 0.579 16.120 1.00 51.80 H new ATOM 0 HA2 GLY A 7 14.100 1.353 18.738 1.00 71.47 H new ATOM 0 HA3 GLY A 7 12.517 0.614 18.601 1.00 71.47 H new ATOM 86 N ASP A 8 15.452 -0.727 17.880 1.00 27.00 N ATOM 87 CA ASP A 8 16.188 -1.984 17.826 1.00 14.15 C ATOM 88 C ASP A 8 16.097 -2.718 19.157 1.00 9.37 C ATOM 89 O ASP A 8 15.893 -3.931 19.198 1.00 14.61 O ATOM 90 CB ASP A 8 17.656 -1.719 17.490 1.00 15.06 C ATOM 91 CG ASP A 8 18.399 -3.039 17.315 1.00 21.22 C ATOM 92 OD1 ASP A 8 19.534 -3.002 16.869 1.00119.56 O ATOM 93 OD2 ASP A 8 17.822 -4.067 17.630 1.00133.27 O1- ATOM 0 H ASP A 8 16.022 0.106 17.732 1.00 27.00 H new ATOM 0 HA ASP A 8 15.744 -2.606 17.049 1.00 14.15 H new ATOM 0 HB2 ASP A 8 17.727 -1.128 16.577 1.00 15.06 H new ATOM 0 HB3 ASP A 8 18.119 -1.134 18.285 1.00 15.06 H new ATOM 98 N CYS A 9 16.245 -1.972 20.244 1.00 5.93 N ATOM 99 CA CYS A 9 16.175 -2.561 21.575 1.00 7.54 C ATOM 100 C CYS A 9 14.801 -3.177 21.806 1.00 14.60 C ATOM 101 O CYS A 9 14.678 -4.277 22.345 1.00 25.78 O ATOM 102 CB CYS A 9 16.436 -1.496 22.628 1.00 6.63 C ATOM 103 SG CYS A 9 18.172 -1.025 22.547 1.00 10.91 S ATOM 0 H CYS A 9 16.413 -0.966 20.231 1.00 5.93 H new ATOM 0 HA CYS A 9 16.934 -3.340 21.652 1.00 7.54 H new ATOM 0 HB2 CYS A 9 15.800 -0.628 22.455 1.00 6.63 H new ATOM 0 HB3 CYS A 9 16.193 -1.877 23.620 1.00 6.63 H new ATOM 108 N ALA A 10 13.775 -2.452 21.380 1.00 16.26 N ATOM 109 CA ALA A 10 12.398 -2.910 21.522 1.00 32.04 C ATOM 110 C ALA A 10 11.469 -2.029 20.688 1.00 45.47 C ATOM 111 O ALA A 10 11.870 -0.967 20.215 1.00119.04 O ATOM 112 CB ALA A 10 11.976 -2.875 22.996 1.00 30.10 C ATOM 0 H ALA A 10 13.870 -1.541 20.932 1.00 16.26 H new ATOM 0 HA ALA A 10 12.329 -3.937 21.164 1.00 32.04 H new ATOM 0 HB1 ALA A 10 10.946 -3.219 23.088 1.00 30.10 H new ATOM 0 HB2 ALA A 10 12.629 -3.526 23.577 1.00 30.10 H new ATOM 0 HB3 ALA A 10 12.052 -1.855 23.372 1.00 30.10 H new ATOM 118 N ALA A 11 10.233 -2.477 20.506 1.00 30.62 N ATOM 119 CA ALA A 11 9.268 -1.717 19.720 1.00 35.24 C ATOM 120 C ALA A 11 9.015 -0.343 20.338 1.00 22.78 C ATOM 121 O ALA A 11 8.915 0.657 19.627 1.00 53.33 O ATOM 122 CB ALA A 11 7.950 -2.487 19.632 1.00 60.49 C ATOM 0 H ALA A 11 9.877 -3.354 20.887 1.00 30.62 H new ATOM 0 HA ALA A 11 9.681 -1.576 18.721 1.00 35.24 H new ATOM 0 HB1 ALA A 11 7.233 -1.915 19.044 1.00 60.49 H new ATOM 0 HB2 ALA A 11 8.123 -3.451 19.155 1.00 60.49 H new ATOM 0 HB3 ALA A 11 7.553 -2.645 20.635 1.00 60.49 H new ATOM 128 N ASP A 12 8.904 -0.300 21.664 1.00 18.98 N ATOM 129 CA ASP A 12 8.651 0.960 22.367 1.00 31.05 C ATOM 130 C ASP A 12 9.952 1.711 22.644 1.00 22.98 C ATOM 131 O ASP A 12 9.967 2.940 22.706 1.00 37.14 O ATOM 132 CB ASP A 12 7.936 0.678 23.690 1.00 48.35 C ATOM 133 CG ASP A 12 6.520 0.182 23.420 1.00104.83 C ATOM 134 OD1 ASP A 12 6.062 0.333 22.300 1.00258.73 O ATOM 135 OD2 ASP A 12 5.912 -0.343 24.339 1.00213.46 O1- ATOM 0 H ASP A 12 8.984 -1.116 22.271 1.00 18.98 H new ATOM 0 HA ASP A 12 8.023 1.583 21.729 1.00 31.05 H new ATOM 0 HB2 ASP A 12 8.489 -0.068 24.260 1.00 48.35 H new ATOM 0 HB3 ASP A 12 7.904 1.583 24.296 1.00 48.35 H new ATOM 140 N GLU A 13 11.038 0.966 22.821 1.00 17.60 N ATOM 141 CA GLU A 13 12.337 1.572 23.104 1.00 12.01 C ATOM 142 C GLU A 13 12.940 2.188 21.842 1.00 10.07 C ATOM 143 O GLU A 13 12.633 1.768 20.726 1.00 12.81 O ATOM 144 CB GLU A 13 13.279 0.514 23.673 1.00 11.74 C ATOM 145 CG GLU A 13 12.718 0.014 25.007 1.00 13.49 C ATOM 146 CD GLU A 13 13.460 -1.238 25.455 1.00142.36 C ATOM 147 OE1 GLU A 13 14.658 -1.299 25.243 1.00339.06 O ATOM 148 OE2 GLU A 13 12.820 -2.118 26.006 1.00335.28 O1- ATOM 0 H GLU A 13 11.047 -0.053 22.774 1.00 17.60 H new ATOM 0 HA GLU A 13 12.198 2.369 23.835 1.00 12.01 H new ATOM 0 HB2 GLU A 13 13.381 -0.315 22.973 1.00 11.74 H new ATOM 0 HB3 GLU A 13 14.274 0.934 23.817 1.00 11.74 H new ATOM 0 HG2 GLU A 13 12.813 0.792 25.764 1.00 13.49 H new ATOM 0 HG3 GLU A 13 11.655 -0.202 24.904 1.00 13.49 H new ATOM 155 N CYS A 14 13.802 3.193 22.029 1.00 9.12 N ATOM 156 CA CYS A 14 14.450 3.875 20.903 1.00 10.69 C ATOM 157 C CYS A 14 15.904 3.435 20.770 1.00 9.56 C ATOM 158 O CYS A 14 16.556 3.114 21.760 1.00 13.62 O ATOM 159 CB CYS A 14 14.401 5.392 21.110 1.00 13.96 C ATOM 160 SG CYS A 14 15.330 6.207 19.784 1.00 42.96 S ATOM 0 H CYS A 14 14.067 3.552 22.946 1.00 9.12 H new ATOM 0 HA CYS A 14 13.914 3.610 19.992 1.00 10.69 H new ATOM 0 HB2 CYS A 14 13.367 5.737 21.111 1.00 13.96 H new ATOM 0 HB3 CYS A 14 14.825 5.652 22.080 1.00 13.96 H new ATOM 165 N CYS A 15 16.405 3.428 19.534 1.00 9.60 N ATOM 166 CA CYS A 15 17.789 3.035 19.265 1.00 9.28 C ATOM 167 C CYS A 15 18.413 4.011 18.278 1.00 9.92 C ATOM 168 O CYS A 15 17.886 4.218 17.186 1.00 13.31 O ATOM 169 CB CYS A 15 17.827 1.623 18.671 1.00 12.90 C ATOM 170 SG CYS A 15 19.549 1.101 18.445 1.00 39.11 S ATOM 0 H CYS A 15 15.873 3.690 18.704 1.00 9.60 H new ATOM 0 HA CYS A 15 18.349 3.048 20.200 1.00 9.28 H new ATOM 0 HB2 CYS A 15 17.309 0.927 19.331 1.00 12.90 H new ATOM 0 HB3 CYS A 15 17.303 1.606 17.715 1.00 12.90 H new ATOM 0 HG CYS A 15 20.050 0.749 19.592 1.00 39.11 H new ATOM 175 N VAL A 16 19.533 4.616 18.664 1.00 9.56 N ATOM 176 CA VAL A 16 20.209 5.573 17.793 1.00 11.99 C ATOM 177 C VAL A 16 21.718 5.441 17.938 1.00 7.73 C ATOM 178 O VAL A 16 22.252 5.472 19.047 1.00 8.83 O ATOM 179 CB VAL A 16 19.765 6.995 18.150 1.00 18.37 C ATOM 180 CG1 VAL A 16 20.355 7.407 19.502 1.00 39.61 C ATOM 181 CG2 VAL A 16 20.240 7.961 17.065 1.00115.21 C ATOM 0 H VAL A 16 19.988 4.463 19.564 1.00 9.56 H new ATOM 0 HA VAL A 16 19.942 5.365 16.757 1.00 11.99 H new ATOM 0 HB VAL A 16 18.677 7.025 18.216 1.00 18.37 H new ATOM 0 HG11 VAL A 16 20.033 8.419 19.746 1.00 39.61 H new ATOM 0 HG12 VAL A 16 20.009 6.720 20.274 1.00 39.61 H new ATOM 0 HG13 VAL A 16 21.443 7.375 19.449 1.00 39.61 H new ATOM 0 HG21 VAL A 16 19.925 8.974 17.316 1.00115.21 H new ATOM 0 HG22 VAL A 16 21.327 7.925 16.997 1.00115.21 H new ATOM 0 HG23 VAL A 16 19.807 7.674 16.107 1.00115.21 H new ATOM 191 N ASP A 17 22.403 5.283 16.806 1.00 14.34 N ATOM 192 CA ASP A 17 23.858 5.134 16.805 1.00 11.90 C ATOM 193 C ASP A 17 24.533 6.369 16.225 1.00 13.15 C ATOM 194 O ASP A 17 24.330 6.714 15.060 1.00 25.96 O ATOM 195 CB ASP A 17 24.246 3.905 15.987 1.00 20.80 C ATOM 196 CG ASP A 17 23.608 2.664 16.600 1.00 28.72 C ATOM 197 OD1 ASP A 17 22.747 2.086 15.961 1.00135.42 O ATOM 198 OD2 ASP A 17 23.993 2.308 17.702 1.00114.17 O1- ATOM 0 H ASP A 17 21.975 5.255 15.880 1.00 14.34 H new ATOM 0 HA ASP A 17 24.192 5.012 17.835 1.00 11.90 H new ATOM 0 HB2 ASP A 17 23.917 4.024 14.955 1.00 20.80 H new ATOM 0 HB3 ASP A 17 25.330 3.797 15.966 1.00 20.80 H new ATOM 203 N THR A 18 25.350 7.022 17.046 1.00 11.55 N ATOM 204 CA THR A 18 26.080 8.216 16.622 1.00 17.10 C ATOM 205 C THR A 18 27.540 7.870 16.380 1.00 10.63 C ATOM 206 O THR A 18 28.004 6.802 16.775 1.00 6.49 O ATOM 207 CB THR A 18 25.991 9.302 17.695 1.00 28.52 C ATOM 208 OG1 THR A 18 26.455 8.785 18.933 1.00 26.49 O ATOM 209 CG2 THR A 18 24.543 9.767 17.841 1.00 45.38 C ATOM 0 H THR A 18 25.525 6.745 18.012 1.00 11.55 H new ATOM 0 HA THR A 18 25.633 8.586 15.699 1.00 17.10 H new ATOM 0 HB THR A 18 26.610 10.150 17.402 1.00 28.52 H new ATOM 0 HG1 THR A 18 26.899 7.925 18.782 1.00 26.49 H new ATOM 0 HG21 THR A 18 24.485 10.541 18.607 1.00 45.38 H new ATOM 0 HG22 THR A 18 24.193 10.170 16.891 1.00 45.38 H new ATOM 0 HG23 THR A 18 23.917 8.923 18.130 1.00 45.38 H new ATOM 217 N VAL A 19 28.260 8.788 15.750 1.00 16.32 N ATOM 218 CA VAL A 19 29.662 8.596 15.471 1.00 13.34 C ATOM 219 C VAL A 19 30.195 9.804 14.733 1.00 25.88 C ATOM 220 O VAL A 19 29.766 10.133 13.627 1.00 42.11 O ATOM 221 CB VAL A 19 29.916 7.332 14.648 1.00 15.48 C ATOM 222 CG1 VAL A 19 29.011 7.314 13.413 1.00 29.06 C ATOM 223 CG2 VAL A 19 31.388 7.314 14.210 1.00 20.67 C ATOM 0 H VAL A 19 27.885 9.678 15.423 1.00 16.32 H new ATOM 0 HA VAL A 19 30.180 8.476 16.422 1.00 13.34 H new ATOM 0 HB VAL A 19 29.696 6.453 15.254 1.00 15.48 H new ATOM 0 HG11 VAL A 19 29.201 6.409 12.836 1.00 29.06 H new ATOM 0 HG12 VAL A 19 27.967 7.331 13.727 1.00 29.06 H new ATOM 0 HG13 VAL A 19 29.219 8.188 12.797 1.00 29.06 H new ATOM 0 HG21 VAL A 19 31.582 6.417 13.622 1.00 20.67 H new ATOM 0 HG22 VAL A 19 31.599 8.196 13.606 1.00 20.67 H new ATOM 0 HG23 VAL A 19 32.030 7.316 15.091 1.00 20.67 H new ATOM 233 N PHE A 20 31.123 10.458 15.381 1.00 24.58 N ATOM 234 CA PHE A 20 31.754 11.654 14.854 1.00 40.34 C ATOM 235 C PHE A 20 33.116 11.330 14.262 1.00 40.37 C ATOM 236 O PHE A 20 33.310 11.384 13.049 1.00 66.02 O ATOM 237 CB PHE A 20 31.906 12.683 15.988 1.00 48.79 C ATOM 238 CG PHE A 20 32.126 11.987 17.323 1.00 35.75 C ATOM 239 CD1 PHE A 20 31.096 11.228 17.918 1.00 30.20 C ATOM 240 CD2 PHE A 20 33.355 12.117 17.983 1.00 40.95 C ATOM 241 CE1 PHE A 20 31.306 10.609 19.152 1.00 30.41 C ATOM 242 CE2 PHE A 20 33.561 11.493 19.219 1.00 45.84 C ATOM 243 CZ PHE A 20 32.537 10.740 19.802 1.00 40.81 C ATOM 0 H PHE A 20 31.470 10.178 16.298 1.00 24.58 H new ATOM 0 HA PHE A 20 31.129 12.065 14.061 1.00 40.34 H new ATOM 0 HB2 PHE A 20 32.746 13.344 15.775 1.00 48.79 H new ATOM 0 HB3 PHE A 20 31.014 13.307 16.041 1.00 48.79 H new ATOM 0 HD1 PHE A 20 30.144 11.126 17.418 1.00 30.20 H new ATOM 0 HD2 PHE A 20 34.146 12.701 17.537 1.00 40.95 H new ATOM 0 HE1 PHE A 20 30.516 10.028 19.605 1.00 30.41 H new ATOM 0 HE2 PHE A 20 34.511 11.593 19.723 1.00 45.84 H new ATOM 0 HZ PHE A 20 32.697 10.259 20.756 1.00 40.81 H new ATOM 253 N GLU A 21 34.063 11.026 15.137 1.00 41.31 N ATOM 254 CA GLU A 21 35.416 10.731 14.724 1.00 56.16 C ATOM 255 C GLU A 21 35.649 9.236 14.582 1.00 58.61 C ATOM 256 O GLU A 21 34.738 8.427 14.759 1.00201.19 O ATOM 257 CB GLU A 21 36.346 11.313 15.769 1.00 57.37 C ATOM 258 CG GLU A 21 36.204 10.534 17.078 1.00193.56 C ATOM 259 CD GLU A 21 36.891 11.291 18.210 1.00304.62 C ATOM 260 OE1 GLU A 21 36.734 10.883 19.348 1.00451.81 O ATOM 261 OE2 GLU A 21 37.564 12.266 17.921 1.00442.88 O1- ATOM 0 H GLU A 21 33.912 10.978 16.145 1.00 41.31 H new ATOM 0 HA GLU A 21 35.604 11.170 13.744 1.00 56.16 H new ATOM 0 HB2 GLU A 21 37.377 11.268 15.418 1.00 57.37 H new ATOM 0 HB3 GLU A 21 36.111 12.365 15.933 1.00 57.37 H new ATOM 0 HG2 GLU A 21 35.149 10.390 17.313 1.00193.56 H new ATOM 0 HG3 GLU A 21 36.645 9.543 16.971 1.00193.56 H new ATOM 268 N GLY A 22 36.885 8.888 14.254 1.00 86.70 N ATOM 269 CA GLY A 22 37.270 7.485 14.074 1.00104.66 C ATOM 270 C GLY A 22 37.872 6.913 15.352 1.00 71.50 C ATOM 271 O GLY A 22 38.085 5.706 15.465 1.00 89.87 O ATOM 0 H GLY A 22 37.643 9.554 14.106 1.00 86.70 H new ATOM 0 HA2 GLY A 22 36.397 6.899 13.786 1.00104.66 H new ATOM 0 HA3 GLY A 22 37.991 7.404 13.261 1.00104.66 H new ATOM 275 N ASP A 23 38.147 7.790 16.310 1.00 44.68 N ATOM 276 CA ASP A 23 38.732 7.370 17.578 1.00 43.33 C ATOM 277 C ASP A 23 37.819 6.387 18.301 1.00 37.55 C ATOM 278 O ASP A 23 38.277 5.381 18.841 1.00 61.37 O ATOM 279 CB ASP A 23 38.968 8.590 18.468 1.00 40.74 C ATOM 280 CG ASP A 23 39.750 8.184 19.713 1.00141.86 C ATOM 281 OD1 ASP A 23 39.949 6.996 19.902 1.00328.18 O ATOM 282 OD2 ASP A 23 40.137 9.068 20.460 1.00304.58 O1- ATOM 0 H ASP A 23 37.975 8.793 16.234 1.00 44.68 H new ATOM 0 HA ASP A 23 39.680 6.875 17.368 1.00 43.33 H new ATOM 0 HB2 ASP A 23 39.518 9.352 17.916 1.00 40.74 H new ATOM 0 HB3 ASP A 23 38.013 9.031 18.756 1.00 40.74 H new ATOM 287 N MET A 24 36.527 6.690 18.313 1.00 23.24 N ATOM 288 CA MET A 24 35.554 5.828 18.982 1.00 32.50 C ATOM 289 C MET A 24 34.145 6.080 18.451 1.00 25.13 C ATOM 290 O MET A 24 33.907 7.042 17.723 1.00 54.40 O ATOM 291 CB MET A 24 35.592 6.075 20.492 1.00 47.36 C ATOM 292 CG MET A 24 35.239 7.534 20.783 1.00151.73 C ATOM 293 SD MET A 24 35.402 7.850 22.558 1.00209.23 S ATOM 294 CE MET A 24 34.926 9.596 22.529 1.00243.29 C ATOM 0 H MET A 24 36.128 7.519 17.872 1.00 23.24 H new ATOM 0 HA MET A 24 35.817 4.790 18.777 1.00 32.50 H new ATOM 0 HB2 MET A 24 34.889 5.413 20.997 1.00 47.36 H new ATOM 0 HB3 MET A 24 36.583 5.845 20.883 1.00 47.36 H new ATOM 0 HG2 MET A 24 35.897 8.198 20.222 1.00151.73 H new ATOM 0 HG3 MET A 24 34.221 7.745 20.457 1.00151.73 H new ATOM 0 HE1 MET A 24 35.303 10.091 23.424 1.00243.29 H new ATOM 0 HE2 MET A 24 35.349 10.074 21.645 1.00243.29 H new ATOM 0 HE3 MET A 24 33.839 9.676 22.500 1.00243.29 H new ATOM 304 N VAL A 25 33.215 5.197 18.822 1.00 22.44 N ATOM 305 CA VAL A 25 31.818 5.306 18.384 1.00 15.37 C ATOM 306 C VAL A 25 30.886 5.472 19.579 1.00 17.47 C ATOM 307 O VAL A 25 31.134 4.938 20.660 1.00 29.52 O ATOM 308 CB VAL A 25 31.420 4.056 17.591 1.00 23.36 C ATOM 309 CG1 VAL A 25 29.910 4.079 17.296 1.00 58.39 C ATOM 310 CG2 VAL A 25 32.205 4.027 16.274 1.00 55.25 C ATOM 0 H VAL A 25 33.403 4.397 19.426 1.00 22.44 H new ATOM 0 HA VAL A 25 31.727 6.186 17.747 1.00 15.37 H new ATOM 0 HB VAL A 25 31.650 3.166 18.176 1.00 23.36 H new ATOM 0 HG11 VAL A 25 29.636 3.187 16.732 1.00 58.39 H new ATOM 0 HG12 VAL A 25 29.356 4.100 18.235 1.00 58.39 H new ATOM 0 HG13 VAL A 25 29.667 4.967 16.712 1.00 58.39 H new ATOM 0 HG21 VAL A 25 31.927 3.140 15.704 1.00 55.25 H new ATOM 0 HG22 VAL A 25 31.973 4.919 15.693 1.00 55.25 H new ATOM 0 HG23 VAL A 25 33.274 4.001 16.488 1.00 55.25 H new ATOM 320 N THR A 26 29.816 6.238 19.370 1.00 13.60 N ATOM 321 CA THR A 26 28.833 6.513 20.418 1.00 21.19 C ATOM 322 C THR A 26 27.434 6.061 19.998 1.00 16.55 C ATOM 323 O THR A 26 27.020 6.269 18.858 1.00 11.43 O ATOM 324 CB THR A 26 28.821 8.014 20.695 1.00 27.07 C ATOM 325 OG1 THR A 26 30.082 8.401 21.221 1.00 34.75 O ATOM 326 CG2 THR A 26 27.716 8.355 21.697 1.00 44.39 C ATOM 0 H THR A 26 29.607 6.683 18.476 1.00 13.60 H new ATOM 0 HA THR A 26 29.111 5.959 21.315 1.00 21.19 H new ATOM 0 HB THR A 26 28.630 8.551 19.766 1.00 27.07 H new ATOM 0 HG1 THR A 26 30.031 9.324 21.547 1.00 34.75 H new ATOM 0 HG21 THR A 26 27.716 9.428 21.888 1.00 44.39 H new ATOM 0 HG22 THR A 26 26.750 8.059 21.288 1.00 44.39 H new ATOM 0 HG23 THR A 26 27.894 7.821 22.630 1.00 44.39 H new ATOM 334 N ARG A 27 26.706 5.449 20.933 1.00 22.38 N ATOM 335 CA ARG A 27 25.347 4.978 20.661 1.00 20.21 C ATOM 336 C ARG A 27 24.507 5.004 21.936 1.00 16.96 C ATOM 337 O ARG A 27 25.046 4.996 23.041 1.00 20.06 O ATOM 338 CB ARG A 27 25.392 3.555 20.096 1.00 22.14 C ATOM 339 CG ARG A 27 25.966 2.600 21.146 1.00124.30 C ATOM 340 CD ARG A 27 26.165 1.218 20.523 1.00109.38 C ATOM 341 NE ARG A 27 26.701 0.291 21.514 1.00227.73 N ATOM 342 CZ ARG A 27 27.040 -0.950 21.179 1.00426.12 C ATOM 343 NH1 ARG A 27 27.519 -1.760 22.083 1.00767.09 N1+ ATOM 344 NH2 ARG A 27 26.896 -1.356 19.949 1.00581.78 N ATOM 0 H ARG A 27 27.033 5.268 21.882 1.00 22.38 H new ATOM 0 HA ARG A 27 24.889 5.642 19.928 1.00 20.21 H new ATOM 0 HB2 ARG A 27 24.390 3.236 19.809 1.00 22.14 H new ATOM 0 HB3 ARG A 27 26.005 3.531 19.195 1.00 22.14 H new ATOM 0 HG2 ARG A 27 26.916 2.982 21.520 1.00124.30 H new ATOM 0 HG3 ARG A 27 25.291 2.532 21.999 1.00124.30 H new ATOM 0 HD2 ARG A 27 25.216 0.844 20.140 1.00109.38 H new ATOM 0 HD3 ARG A 27 26.846 1.288 19.674 1.00109.38 H new ATOM 0 HE ARG A 27 26.817 0.600 22.479 1.00227.73 H new ATOM 0 HH11 ARG A 27 27.633 -1.441 23.045 1.00767.09 H new ATOM 0 HH12 ARG A 27 27.780 -2.713 21.828 1.00767.09 H new ATOM 0 HH21 ARG A 27 26.523 -0.721 19.243 1.00581.78 H new ATOM 0 HH22 ARG A 27 27.156 -2.308 19.692 1.00581.78 H new ATOM 358 N SER A 28 23.180 5.044 21.777 1.00 14.60 N ATOM 359 CA SER A 28 22.277 5.080 22.932 1.00 14.92 C ATOM 360 C SER A 28 21.025 4.246 22.676 1.00 12.12 C ATOM 361 O SER A 28 20.610 4.059 21.532 1.00 13.41 O ATOM 362 CB SER A 28 21.874 6.525 23.228 1.00 23.26 C ATOM 363 OG SER A 28 23.037 7.282 23.538 1.00146.32 O ATOM 0 H SER A 28 22.712 5.052 20.871 1.00 14.60 H new ATOM 0 HA SER A 28 22.804 4.659 23.789 1.00 14.92 H new ATOM 0 HB2 SER A 28 21.364 6.956 22.367 1.00 23.26 H new ATOM 0 HB3 SER A 28 21.173 6.556 24.062 1.00 23.26 H new ATOM 0 HG SER A 28 22.783 8.209 23.727 1.00146.32 H new ATOM 369 N CYS A 29 20.423 3.759 23.757 1.00 10.48 N ATOM 370 CA CYS A 29 19.210 2.955 23.657 1.00 9.97 C ATOM 371 C CYS A 29 18.574 2.811 25.040 1.00 11.60 C ATOM 372 O CYS A 29 19.206 2.314 25.972 1.00 15.64 O ATOM 373 CB CYS A 29 19.537 1.572 23.068 1.00 9.52 C ATOM 374 SG CYS A 29 18.113 0.948 22.160 1.00 10.40 S ATOM 0 H CYS A 29 20.755 3.907 24.710 1.00 10.48 H new ATOM 0 HA CYS A 29 18.503 3.452 22.993 1.00 9.97 H new ATOM 0 HB2 CYS A 29 20.400 1.643 22.406 1.00 9.52 H new ATOM 0 HB3 CYS A 29 19.803 0.880 23.867 1.00 9.52 H new ATOM 379 N GLU A 30 17.329 3.261 25.173 1.00 13.52 N ATOM 380 CA GLU A 30 16.631 3.188 26.456 1.00 17.41 C ATOM 381 C GLU A 30 15.989 1.822 26.662 1.00 10.81 C ATOM 382 O GLU A 30 15.677 1.117 25.703 1.00 23.22 O ATOM 383 CB GLU A 30 15.552 4.270 26.528 1.00 37.83 C ATOM 384 CG GLU A 30 16.202 5.647 26.410 1.00108.13 C ATOM 385 CD GLU A 30 17.066 5.925 27.636 1.00240.52 C ATOM 386 OE1 GLU A 30 16.858 5.268 28.643 1.00422.56 O ATOM 387 OE2 GLU A 30 17.922 6.790 27.550 1.00410.81 O1- ATOM 0 H GLU A 30 16.786 3.677 24.416 1.00 13.52 H new ATOM 0 HA GLU A 30 17.367 3.346 27.244 1.00 17.41 H new ATOM 0 HB2 GLU A 30 14.827 4.129 25.727 1.00 37.83 H new ATOM 0 HB3 GLU A 30 15.007 4.193 27.469 1.00 37.83 H new ATOM 0 HG2 GLU A 30 16.812 5.694 25.508 1.00108.13 H new ATOM 0 HG3 GLU A 30 15.433 6.414 26.316 1.00108.13 H new ATOM 394 N LYS A 31 15.790 1.461 27.931 1.00 11.96 N ATOM 395 CA LYS A 31 15.175 0.181 28.288 1.00 11.40 C ATOM 396 C LYS A 31 13.865 0.419 29.029 1.00 10.99 C ATOM 397 O LYS A 31 13.747 1.365 29.809 1.00 12.86 O ATOM 398 CB LYS A 31 16.122 -0.623 29.179 1.00 21.40 C ATOM 399 CG LYS A 31 17.395 -0.960 28.400 1.00 57.81 C ATOM 400 CD LYS A 31 18.341 -1.766 29.292 1.00115.52 C ATOM 401 CE LYS A 31 19.615 -2.099 28.514 1.00250.23 C ATOM 402 NZ LYS A 31 20.541 -2.873 29.386 1.00462.10 N1+ ATOM 0 H LYS A 31 16.047 2.039 28.731 1.00 11.96 H new ATOM 0 HA LYS A 31 14.976 -0.378 27.374 1.00 11.40 H new ATOM 0 HB2 LYS A 31 16.371 -0.051 30.073 1.00 21.40 H new ATOM 0 HB3 LYS A 31 15.634 -1.539 29.513 1.00 21.40 H new ATOM 0 HG2 LYS A 31 17.146 -1.531 27.506 1.00 57.81 H new ATOM 0 HG3 LYS A 31 17.884 -0.044 28.067 1.00 57.81 H new ATOM 0 HD2 LYS A 31 18.588 -1.196 30.188 1.00115.52 H new ATOM 0 HD3 LYS A 31 17.853 -2.683 29.622 1.00115.52 H new ATOM 0 HE2 LYS A 31 19.369 -2.677 27.623 1.00250.23 H new ATOM 0 HE3 LYS A 31 20.098 -1.182 28.176 1.00250.23 H new ATOM 0 HZ1 LYS A 31 21.407 -3.100 28.857 1.00462.10 H new ATOM 0 HZ2 LYS A 31 20.784 -2.306 30.223 1.00462.10 H new ATOM 0 HZ3 LYS A 31 20.079 -3.755 29.687 1.00462.10 H new ATOM 416 N THR A 32 12.881 -0.438 28.779 1.00 15.51 N ATOM 417 CA THR A 32 11.584 -0.301 29.430 1.00 22.44 C ATOM 418 C THR A 32 11.638 -0.833 30.858 1.00 26.60 C ATOM 419 O THR A 32 12.000 -1.986 31.092 1.00 57.43 O ATOM 420 CB THR A 32 10.519 -1.065 28.635 1.00 56.28 C ATOM 421 OG1 THR A 32 10.438 -0.528 27.322 1.00111.17 O ATOM 422 CG2 THR A 32 9.161 -0.929 29.329 1.00102.70 C ATOM 0 H THR A 32 12.955 -1.227 28.137 1.00 15.51 H new ATOM 0 HA THR A 32 11.325 0.757 29.462 1.00 22.44 H new ATOM 0 HB THR A 32 10.791 -2.119 28.583 1.00 56.28 H new ATOM 0 HG1 THR A 32 9.566 -0.099 27.197 1.00111.17 H new ATOM 0 HG21 THR A 32 8.406 -1.473 28.761 1.00102.70 H new ATOM 0 HG22 THR A 32 9.224 -1.341 30.336 1.00102.70 H new ATOM 0 HG23 THR A 32 8.884 0.124 29.384 1.00102.70 H new ATOM 430 N THR A 33 11.266 0.018 31.810 1.00 22.47 N ATOM 431 CA THR A 33 11.265 -0.365 33.220 1.00 41.60 C ATOM 432 C THR A 33 10.247 0.438 33.984 1.00 38.03 C ATOM 433 O THR A 33 10.548 1.495 34.540 1.00 52.73 O ATOM 434 CB THR A 33 12.652 -0.166 33.836 1.00 63.25 C ATOM 435 OG1 THR A 33 13.101 1.155 33.570 1.00 96.20 O ATOM 436 CG2 THR A 33 13.633 -1.174 33.234 1.00121.65 C ATOM 0 H THR A 33 10.962 0.975 31.632 1.00 22.47 H new ATOM 0 HA THR A 33 11.002 -1.421 33.283 1.00 41.60 H new ATOM 0 HB THR A 33 12.596 -0.321 34.914 1.00 63.25 H new ATOM 0 HG1 THR A 33 12.400 1.794 33.814 1.00 96.20 H new ATOM 0 HG21 THR A 33 14.619 -1.029 33.675 1.00121.65 H new ATOM 0 HG22 THR A 33 13.287 -2.187 33.442 1.00121.65 H new ATOM 0 HG23 THR A 33 13.692 -1.025 32.156 1.00121.65 H new ATOM 444 N GLY A 34 9.037 -0.090 34.022 1.00 40.93 N ATOM 445 CA GLY A 34 7.973 0.564 34.740 1.00 45.59 C ATOM 446 C GLY A 34 7.494 1.809 34.003 1.00 40.97 C ATOM 447 O GLY A 34 6.298 2.096 33.962 1.00 82.17 O ATOM 0 H GLY A 34 8.774 -0.964 33.566 1.00 40.93 H new ATOM 0 HA2 GLY A 34 7.140 -0.127 34.871 1.00 45.59 H new ATOM 0 HA3 GLY A 34 8.319 0.839 35.737 1.00 45.59 H new ATOM 451 N ASN A 35 8.439 2.545 33.416 1.00 32.51 N ATOM 452 CA ASN A 35 8.115 3.764 32.670 1.00 33.20 C ATOM 453 C ASN A 35 8.891 3.805 31.357 1.00 23.17 C ATOM 454 O ASN A 35 10.057 3.415 31.300 1.00 27.01 O ATOM 455 CB ASN A 35 8.467 4.997 33.504 1.00 54.51 C ATOM 456 CG ASN A 35 7.670 4.994 34.805 1.00 80.73 C ATOM 457 OD1 ASN A 35 6.476 4.698 34.803 1.00117.80 O ATOM 458 ND2 ASN A 35 8.265 5.309 35.924 1.00220.46 N ATOM 0 H ASN A 35 9.433 2.320 33.442 1.00 32.51 H new ATOM 0 HA ASN A 35 7.047 3.763 32.454 1.00 33.20 H new ATOM 0 HB2 ASN A 35 9.535 5.005 33.722 1.00 54.51 H new ATOM 0 HB3 ASN A 35 8.250 5.903 32.938 1.00 54.51 H new ATOM 0 HD21 ASN A 35 7.740 5.310 36.798 1.00220.46 H new ATOM 0 HD22 ASN A 35 9.255 5.554 35.924 1.00220.46 H new ATOM 465 N PHE A 36 8.233 4.279 30.302 1.00 35.72 N ATOM 466 CA PHE A 36 8.853 4.370 28.989 1.00 33.41 C ATOM 467 C PHE A 36 9.538 5.722 28.812 1.00 28.51 C ATOM 468 O PHE A 36 9.066 6.737 29.325 1.00 45.23 O ATOM 469 CB PHE A 36 7.774 4.208 27.924 1.00 67.53 C ATOM 470 CG PHE A 36 7.172 2.827 28.015 1.00 86.71 C ATOM 471 CD1 PHE A 36 6.068 2.602 28.846 1.00106.51 C ATOM 472 CD2 PHE A 36 7.712 1.772 27.268 1.00 99.48 C ATOM 473 CE1 PHE A 36 5.502 1.324 28.929 1.00134.48 C ATOM 474 CE2 PHE A 36 7.147 0.494 27.352 1.00134.27 C ATOM 475 CZ PHE A 36 6.041 0.271 28.182 1.00149.48 C ATOM 0 H PHE A 36 7.267 4.606 30.334 1.00 35.72 H new ATOM 0 HA PHE A 36 9.603 3.585 28.893 1.00 33.41 H new ATOM 0 HB2 PHE A 36 6.999 4.963 28.060 1.00 67.53 H new ATOM 0 HB3 PHE A 36 8.201 4.364 26.933 1.00 67.53 H new ATOM 0 HD1 PHE A 36 5.653 3.415 29.423 1.00106.51 H new ATOM 0 HD2 PHE A 36 8.564 1.945 26.627 1.00 99.48 H new ATOM 0 HE1 PHE A 36 4.650 1.151 29.569 1.00134.48 H new ATOM 0 HE2 PHE A 36 7.564 -0.320 26.777 1.00134.27 H new ATOM 0 HZ PHE A 36 5.604 -0.715 28.245 1.00149.48 H new ATOM 485 N THR A 37 10.648 5.735 28.073 1.00 20.06 N ATOM 486 CA THR A 37 11.390 6.958 27.819 1.00 27.18 C ATOM 487 C THR A 37 11.717 7.055 26.338 1.00 41.87 C ATOM 488 O THR A 37 11.039 6.463 25.496 1.00169.86 O ATOM 489 CB THR A 37 12.685 6.966 28.633 1.00 26.52 C ATOM 490 OG1 THR A 37 13.559 5.960 28.139 1.00 81.95 O ATOM 491 CG2 THR A 37 12.367 6.693 30.104 1.00 75.69 C ATOM 0 H THR A 37 11.050 4.904 27.640 1.00 20.06 H new ATOM 0 HA THR A 37 10.781 7.812 28.115 1.00 27.18 H new ATOM 0 HB THR A 37 13.165 7.940 28.543 1.00 26.52 H new ATOM 0 HG1 THR A 37 14.390 5.965 28.658 1.00 81.95 H new ATOM 0 HG21 THR A 37 13.290 6.699 30.683 1.00 75.69 H new ATOM 0 HG22 THR A 37 11.697 7.466 30.481 1.00 75.69 H new ATOM 0 HG23 THR A 37 11.886 5.719 30.198 1.00 75.69 H new ATOM 499 N GLU A 38 12.759 7.805 26.032 1.00 26.53 N ATOM 500 CA GLU A 38 13.196 7.994 24.648 1.00 30.29 C ATOM 501 C GLU A 38 14.708 8.180 24.582 1.00 25.39 C ATOM 502 O GLU A 38 15.327 8.650 25.536 1.00 51.60 O ATOM 503 CB GLU A 38 12.517 9.228 24.040 1.00 54.82 C ATOM 504 CG GLU A 38 11.010 8.988 23.908 1.00165.84 C ATOM 505 CD GLU A 38 10.353 10.186 23.228 1.00292.92 C ATOM 506 OE1 GLU A 38 9.165 10.113 22.963 1.00414.19 O ATOM 507 OE2 GLU A 38 11.049 11.157 22.984 1.00537.65 O1- ATOM 0 H GLU A 38 13.326 8.298 26.722 1.00 26.53 H new ATOM 0 HA GLU A 38 12.917 7.104 24.083 1.00 30.29 H new ATOM 0 HB2 GLU A 38 12.701 10.100 24.668 1.00 54.82 H new ATOM 0 HB3 GLU A 38 12.946 9.444 23.061 1.00 54.82 H new ATOM 0 HG2 GLU A 38 10.826 8.083 23.328 1.00165.84 H new ATOM 0 HG3 GLU A 38 10.570 8.831 24.893 1.00165.84 H new ATOM 514 N CYS A 39 15.296 7.821 23.445 1.00 15.84 N ATOM 515 CA CYS A 39 16.735 7.967 23.261 1.00 14.30 C ATOM 516 C CYS A 39 17.106 9.453 23.273 1.00 22.31 C ATOM 517 O CYS A 39 16.298 10.294 22.879 1.00 32.92 O ATOM 518 CB CYS A 39 17.148 7.337 21.929 1.00 18.08 C ATOM 519 SG CYS A 39 16.030 7.908 20.625 1.00 17.41 S ATOM 0 H CYS A 39 14.802 7.430 22.643 1.00 15.84 H new ATOM 0 HA CYS A 39 17.258 7.462 24.073 1.00 14.30 H new ATOM 0 HB2 CYS A 39 18.176 7.609 21.688 1.00 18.08 H new ATOM 0 HB3 CYS A 39 17.115 6.250 22.002 1.00 18.08 H new ATOM 524 N PRO A 40 18.293 9.804 23.715 1.00 27.27 N ATOM 525 CA PRO A 40 18.728 11.230 23.766 1.00 47.66 C ATOM 526 C PRO A 40 19.039 11.786 22.379 1.00 71.54 C ATOM 527 O PRO A 40 19.766 11.173 21.596 1.00 87.70 O ATOM 528 CB PRO A 40 19.980 11.190 24.649 1.00 53.85 C ATOM 529 CG PRO A 40 20.547 9.825 24.437 1.00 46.04 C ATOM 530 CD PRO A 40 19.346 8.899 24.207 1.00 25.70 C ATOM 0 HA PRO A 40 17.952 11.888 24.157 1.00 47.66 H new ATOM 0 HB2 PRO A 40 20.692 11.964 24.362 1.00 53.85 H new ATOM 0 HB3 PRO A 40 19.732 11.358 25.697 1.00 53.85 H new ATOM 0 HG2 PRO A 40 21.220 9.811 23.580 1.00 46.04 H new ATOM 0 HG3 PRO A 40 21.127 9.505 25.303 1.00 46.04 H new ATOM 0 HD2 PRO A 40 19.575 8.120 23.480 1.00 25.70 H new ATOM 0 HD3 PRO A 40 19.045 8.398 25.127 1.00 25.70 H new ATOM 538 N GLY A 41 18.480 12.953 22.091 1.00105.24 N ATOM 539 CA GLY A 41 18.695 13.604 20.804 1.00147.55 C ATOM 540 C GLY A 41 20.156 14.001 20.625 1.00161.74 C ATOM 541 O GLY A 41 20.718 13.873 19.538 1.00244.37 O ATOM 0 H GLY A 41 17.875 13.469 22.730 1.00105.24 H new ATOM 0 HA2 GLY A 41 18.397 12.932 19.999 1.00147.55 H new ATOM 0 HA3 GLY A 41 18.063 14.489 20.731 1.00147.55 H new ATOM 545 N LEU A 42 20.761 14.493 21.704 1.00162.48 N ATOM 546 CA LEU A 42 22.162 14.923 21.677 1.00191.48 C ATOM 547 C LEU A 42 23.034 13.958 22.471 1.00166.66 C ATOM 548 O LEU A 42 22.586 13.358 23.448 1.00251.38 O ATOM 549 CB LEU A 42 22.288 16.325 22.282 1.00307.99 C ATOM 550 CG LEU A 42 21.361 17.301 21.547 1.00452.28 C ATOM 551 CD1 LEU A 42 21.467 18.682 22.202 1.00681.24 C ATOM 552 CD2 LEU A 42 21.767 17.398 20.065 1.00527.46 C ATOM 0 H LEU A 42 20.305 14.605 22.609 1.00162.48 H new ATOM 0 HA LEU A 42 22.497 14.936 20.640 1.00191.48 H new ATOM 0 HB2 LEU A 42 22.033 16.297 23.341 1.00307.99 H new ATOM 0 HB3 LEU A 42 23.320 16.669 22.212 1.00307.99 H new ATOM 0 HG LEU A 42 20.334 16.942 21.608 1.00452.28 H new ATOM 0 HD11 LEU A 42 20.810 19.381 21.685 1.00681.24 H new ATOM 0 HD12 LEU A 42 21.170 18.612 23.248 1.00681.24 H new ATOM 0 HD13 LEU A 42 22.496 19.036 22.140 1.00681.24 H new ATOM 0 HD21 LEU A 42 21.103 18.093 19.551 1.00527.46 H new ATOM 0 HD22 LEU A 42 22.794 17.755 19.992 1.00527.46 H new ATOM 0 HD23 LEU A 42 21.691 16.414 19.602 1.00527.46 H new