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= -0.026 K(o=-0.026,f=-1.9!) USER MOD Single : A 15 CYS SG : rot 83:sc= -0.394 USER MOD Single : A 18 THR OG1 : rot -150:sc= -3.31 USER MOD Single : A 24 MET CE :methyl 161:sc= -0.0372 (180deg=-0.551) USER MOD Single : A 26 THR OG1 : rot -170:sc= -0.0295 USER MOD Single : A 28 SER OG : rot 120:sc= -0.497 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -170:sc= 0 USER MOD Single : A 33 THR OG1 : rot 60:sc= 0.367 USER MOD Single : A 35 ASN : amide:sc= -3.16! C(o=-3.2!,f=-4.3!) USER MOD Single : A 37 THR OG1 : rot 27:sc= 0.51 USER MOD ----------------------------------------------------------------- ATOM 50 N GLU A 5 17.567 -0.267 13.313 1.00 41.67 N ATOM 51 CA GLU A 5 16.213 0.268 13.299 1.00 41.21 C ATOM 52 C GLU A 5 15.971 1.132 14.533 1.00 41.92 C ATOM 53 O GLU A 5 16.702 1.038 15.519 1.00 74.72 O ATOM 54 CB GLU A 5 15.211 -0.884 13.265 1.00 49.24 C ATOM 55 CG GLU A 5 15.427 -1.762 14.488 1.00 55.48 C ATOM 56 CD GLU A 5 14.628 -3.054 14.355 1.00 92.06 C ATOM 57 OE1 GLU A 5 13.955 -3.212 13.350 1.00206.49 O ATOM 58 OE2 GLU A 5 14.700 -3.868 15.263 1.00197.24 O1- ATOM 0 HA GLU A 5 16.084 0.887 12.411 1.00 41.21 H new ATOM 0 HB2 GLU A 5 14.192 -0.497 13.254 1.00 49.24 H new ATOM 0 HB3 GLU A 5 15.340 -1.469 12.354 1.00 49.24 H new ATOM 0 HG2 GLU A 5 16.487 -1.991 14.598 1.00 55.48 H new ATOM 0 HG3 GLU A 5 15.121 -1.227 15.387 1.00 55.48 H new ATOM 65 N ASN A 6 14.950 1.980 14.469 1.00 50.73 N ATOM 66 CA ASN A 6 14.633 2.862 15.589 1.00 71.04 C ATOM 67 C ASN A 6 14.284 2.053 16.834 1.00 65.17 C ATOM 68 O ASN A 6 14.675 2.408 17.946 1.00 94.86 O ATOM 69 CB ASN A 6 13.457 3.767 15.220 1.00 94.83 C ATOM 70 CG ASN A 6 13.899 4.805 14.195 1.00160.94 C ATOM 71 OD1 ASN A 6 15.092 5.080 14.065 1.00219.73 O ATOM 72 ND2 ASN A 6 13.004 5.402 13.457 1.00244.88 N ATOM 0 H ASN A 6 14.333 2.076 13.663 1.00 50.73 H new ATOM 0 HA ASN A 6 15.510 3.472 15.805 1.00 71.04 H new ATOM 0 HB2 ASN A 6 12.640 3.169 14.815 1.00 94.83 H new ATOM 0 HB3 ASN A 6 13.076 4.264 16.112 1.00 94.83 H new ATOM 0 HD21 ASN A 6 13.292 6.099 12.770 1.00244.88 H new ATOM 0 HD22 ASN A 6 12.016 5.172 13.567 1.00244.88 H new ATOM 79 N GLY A 7 13.540 0.965 16.642 1.00 51.80 N ATOM 80 CA GLY A 7 13.136 0.105 17.757 1.00 71.47 C ATOM 81 C GLY A 7 14.016 -1.134 17.839 1.00 41.04 C ATOM 82 O GLY A 7 13.522 -2.252 17.976 1.00 44.54 O ATOM 0 H GLY A 7 13.205 0.657 15.729 1.00 51.80 H new ATOM 0 HA2 GLY A 7 13.199 0.662 18.692 1.00 71.47 H new ATOM 0 HA3 GLY A 7 12.095 -0.192 17.633 1.00 71.47 H new ATOM 86 N ASP A 8 15.322 -0.929 17.748 1.00 27.00 N ATOM 87 CA ASP A 8 16.264 -2.040 17.806 1.00 14.15 C ATOM 88 C ASP A 8 16.148 -2.771 19.137 1.00 9.37 C ATOM 89 O ASP A 8 16.020 -3.995 19.177 1.00 14.61 O ATOM 90 CB ASP A 8 17.693 -1.531 17.630 1.00 15.06 C ATOM 91 CG ASP A 8 18.642 -2.708 17.430 1.00 21.22 C ATOM 92 OD1 ASP A 8 19.811 -2.563 17.749 1.00119.56 O ATOM 93 OD2 ASP A 8 18.185 -3.738 16.960 1.00133.27 O1- ATOM 0 H ASP A 8 15.752 -0.011 17.635 1.00 27.00 H new ATOM 0 HA ASP A 8 16.024 -2.731 16.998 1.00 14.15 H new ATOM 0 HB2 ASP A 8 17.746 -0.860 16.773 1.00 15.06 H new ATOM 0 HB3 ASP A 8 17.994 -0.955 18.505 1.00 15.06 H new ATOM 98 N CYS A 9 16.189 -2.012 20.222 1.00 5.93 N ATOM 99 CA CYS A 9 16.082 -2.599 21.551 1.00 7.54 C ATOM 100 C CYS A 9 14.704 -3.226 21.731 1.00 14.60 C ATOM 101 O CYS A 9 14.569 -4.326 22.269 1.00 25.78 O ATOM 102 CB CYS A 9 16.314 -1.532 22.612 1.00 6.63 C ATOM 103 SG CYS A 9 18.046 -1.045 22.558 1.00 10.91 S ATOM 0 H CYS A 9 16.295 -0.998 20.210 1.00 5.93 H new ATOM 0 HA CYS A 9 16.841 -3.374 21.660 1.00 7.54 H new ATOM 0 HB2 CYS A 9 15.672 -0.670 22.430 1.00 6.63 H new ATOM 0 HB3 CYS A 9 16.059 -1.917 23.599 1.00 6.63 H new ATOM 108 N ALA A 10 13.687 -2.512 21.255 1.00 16.26 N ATOM 109 CA ALA A 10 12.304 -2.980 21.334 1.00 32.04 C ATOM 110 C ALA A 10 11.382 -2.011 20.598 1.00 45.47 C ATOM 111 O ALA A 10 11.784 -0.900 20.254 1.00119.04 O ATOM 112 CB ALA A 10 11.856 -3.109 22.791 1.00 30.10 C ATOM 0 H ALA A 10 13.795 -1.602 20.808 1.00 16.26 H new ATOM 0 HA ALA A 10 12.249 -3.962 20.864 1.00 32.04 H new ATOM 0 HB1 ALA A 10 10.824 -3.459 22.825 1.00 30.10 H new ATOM 0 HB2 ALA A 10 12.498 -3.823 23.307 1.00 30.10 H new ATOM 0 HB3 ALA A 10 11.926 -2.138 23.281 1.00 30.10 H new ATOM 118 N ALA A 11 10.148 -2.440 20.356 1.00 30.62 N ATOM 119 CA ALA A 11 9.181 -1.600 19.654 1.00 35.24 C ATOM 120 C ALA A 11 8.898 -0.315 20.432 1.00 22.78 C ATOM 121 O ALA A 11 8.753 0.756 19.844 1.00 53.33 O ATOM 122 CB ALA A 11 7.876 -2.371 19.454 1.00 60.49 C ATOM 0 H ALA A 11 9.795 -3.356 20.632 1.00 30.62 H new ATOM 0 HA ALA A 11 9.605 -1.331 18.687 1.00 35.24 H new ATOM 0 HB1 ALA A 11 7.158 -1.741 18.930 1.00 60.49 H new ATOM 0 HB2 ALA A 11 8.070 -3.267 18.865 1.00 60.49 H new ATOM 0 HB3 ALA A 11 7.469 -2.655 20.424 1.00 60.49 H new ATOM 128 N ASP A 12 8.804 -0.433 21.755 1.00 18.98 N ATOM 129 CA ASP A 12 8.520 0.723 22.610 1.00 31.05 C ATOM 130 C ASP A 12 9.807 1.380 23.106 1.00 22.98 C ATOM 131 O ASP A 12 9.779 2.197 24.026 1.00 37.14 O ATOM 132 CB ASP A 12 7.676 0.282 23.807 1.00 48.35 C ATOM 133 CG ASP A 12 8.433 -0.753 24.630 1.00104.83 C ATOM 134 OD1 ASP A 12 9.468 -1.205 24.169 1.00258.73 O ATOM 135 OD2 ASP A 12 7.969 -1.081 25.710 1.00213.46 O1- ATOM 0 H ASP A 12 8.919 -1.312 22.259 1.00 18.98 H new ATOM 0 HA ASP A 12 7.972 1.455 22.017 1.00 31.05 H new ATOM 0 HB2 ASP A 12 7.433 1.144 24.428 1.00 48.35 H new ATOM 0 HB3 ASP A 12 6.731 -0.138 23.461 1.00 48.35 H new ATOM 140 N GLU A 13 10.935 1.020 22.494 1.00 17.60 N ATOM 141 CA GLU A 13 12.238 1.578 22.879 1.00 12.01 C ATOM 142 C GLU A 13 12.903 2.253 21.679 1.00 10.07 C ATOM 143 O GLU A 13 12.565 1.965 20.533 1.00 12.81 O ATOM 144 CB GLU A 13 13.130 0.458 23.415 1.00 11.74 C ATOM 145 CG GLU A 13 12.575 -0.021 24.761 1.00 13.49 C ATOM 146 CD GLU A 13 13.220 -1.342 25.160 1.00142.36 C ATOM 147 OE1 GLU A 13 13.024 -1.758 26.290 1.00339.06 O ATOM 148 OE2 GLU A 13 13.897 -1.920 24.330 1.00335.28 O1- ATOM 0 H GLU A 13 10.976 0.345 21.730 1.00 17.60 H new ATOM 0 HA GLU A 13 12.091 2.327 23.657 1.00 12.01 H new ATOM 0 HB2 GLU A 13 13.163 -0.369 22.706 1.00 11.74 H new ATOM 0 HB3 GLU A 13 14.152 0.816 23.535 1.00 11.74 H new ATOM 0 HG2 GLU A 13 12.764 0.730 25.528 1.00 13.49 H new ATOM 0 HG3 GLU A 13 11.494 -0.142 24.694 1.00 13.49 H new ATOM 155 N CYS A 14 13.843 3.162 21.952 1.00 9.12 N ATOM 156 CA CYS A 14 14.546 3.889 20.889 1.00 10.69 C ATOM 157 C CYS A 14 16.012 3.483 20.839 1.00 9.56 C ATOM 158 O CYS A 14 16.622 3.226 21.873 1.00 13.62 O ATOM 159 CB CYS A 14 14.454 5.395 21.140 1.00 13.96 C ATOM 160 SG CYS A 14 15.363 6.278 19.843 1.00 42.96 S ATOM 0 H CYS A 14 14.135 3.412 22.897 1.00 9.12 H new ATOM 0 HA CYS A 14 14.075 3.642 19.938 1.00 10.69 H new ATOM 0 HB2 CYS A 14 13.411 5.711 21.148 1.00 13.96 H new ATOM 0 HB3 CYS A 14 14.867 5.638 22.119 1.00 13.96 H new ATOM 165 N CYS A 15 16.571 3.429 19.633 1.00 9.60 N ATOM 166 CA CYS A 15 17.974 3.059 19.449 1.00 9.28 C ATOM 167 C CYS A 15 18.600 3.952 18.388 1.00 9.92 C ATOM 168 O CYS A 15 18.052 4.109 17.298 1.00 13.31 O ATOM 169 CB CYS A 15 18.074 1.594 19.011 1.00 12.90 C ATOM 170 SG CYS A 15 19.806 1.054 19.040 1.00 39.11 S ATOM 0 H CYS A 15 16.074 3.637 18.767 1.00 9.60 H new ATOM 0 HA CYS A 15 18.505 3.187 20.392 1.00 9.28 H new ATOM 0 HB2 CYS A 15 17.478 0.966 19.673 1.00 12.90 H new ATOM 0 HB3 CYS A 15 17.665 1.477 18.007 1.00 12.90 H new ATOM 0 HG CYS A 15 20.134 0.712 20.251 1.00 39.11 H new ATOM 175 N VAL A 16 19.745 4.547 18.713 1.00 9.56 N ATOM 176 CA VAL A 16 20.425 5.435 17.774 1.00 11.99 C ATOM 177 C VAL A 16 21.938 5.302 17.912 1.00 7.73 C ATOM 178 O VAL A 16 22.474 5.313 19.021 1.00 8.83 O ATOM 179 CB VAL A 16 19.997 6.880 18.044 1.00 18.37 C ATOM 180 CG1 VAL A 16 20.588 7.358 19.373 1.00 39.61 C ATOM 181 CG2 VAL A 16 20.490 7.774 16.908 1.00115.21 C ATOM 0 H VAL A 16 20.217 4.432 19.610 1.00 9.56 H new ATOM 0 HA VAL A 16 20.149 5.157 16.757 1.00 11.99 H new ATOM 0 HB VAL A 16 18.910 6.931 18.101 1.00 18.37 H new ATOM 0 HG11 VAL A 16 20.280 8.387 19.559 1.00 39.61 H new ATOM 0 HG12 VAL A 16 20.230 6.720 20.181 1.00 39.61 H new ATOM 0 HG13 VAL A 16 21.676 7.308 19.326 1.00 39.61 H new ATOM 0 HG21 VAL A 16 20.187 8.804 17.097 1.00115.21 H new ATOM 0 HG22 VAL A 16 21.577 7.721 16.849 1.00115.21 H new ATOM 0 HG23 VAL A 16 20.059 7.436 15.966 1.00115.21 H new ATOM 191 N ASP A 17 22.623 5.168 16.776 1.00 14.34 N ATOM 192 CA ASP A 17 24.079 5.026 16.776 1.00 11.90 C ATOM 193 C ASP A 17 24.759 6.383 16.633 1.00 13.15 C ATOM 194 O ASP A 17 24.529 7.106 15.663 1.00 25.96 O ATOM 195 CB ASP A 17 24.512 4.126 15.617 1.00 20.80 C ATOM 196 CG ASP A 17 23.858 2.757 15.744 1.00 28.72 C ATOM 197 OD1 ASP A 17 23.816 2.240 16.849 1.00135.42 O ATOM 198 OD2 ASP A 17 23.410 2.243 14.733 1.00114.17 O1- ATOM 0 H ASP A 17 22.196 5.155 15.850 1.00 14.34 H new ATOM 0 HA ASP A 17 24.376 4.581 17.726 1.00 11.90 H new ATOM 0 HB2 ASP A 17 24.234 4.584 14.668 1.00 20.80 H new ATOM 0 HB3 ASP A 17 25.597 4.020 15.614 1.00 20.80 H new ATOM 203 N THR A 18 25.618 6.710 17.596 1.00 11.55 N ATOM 204 CA THR A 18 26.360 7.973 17.573 1.00 17.10 C ATOM 205 C THR A 18 27.781 7.724 17.084 1.00 10.63 C ATOM 206 O THR A 18 28.287 6.606 17.169 1.00 6.49 O ATOM 207 CB THR A 18 26.398 8.588 18.989 1.00 28.52 C ATOM 208 OG1 THR A 18 26.370 7.546 19.950 1.00 26.49 O ATOM 209 CG2 THR A 18 25.195 9.513 19.205 1.00 45.38 C ATOM 0 H THR A 18 25.819 6.119 18.403 1.00 11.55 H new ATOM 0 HA THR A 18 25.861 8.667 16.896 1.00 17.10 H new ATOM 0 HB THR A 18 27.312 9.172 19.097 1.00 28.52 H new ATOM 0 HG1 THR A 18 25.930 7.865 20.765 1.00 26.49 H new ATOM 0 HG21 THR A 18 25.238 9.938 20.208 1.00 45.38 H new ATOM 0 HG22 THR A 18 25.218 10.317 18.469 1.00 45.38 H new ATOM 0 HG23 THR A 18 24.273 8.943 19.091 1.00 45.38 H new ATOM 217 N VAL A 19 28.420 8.780 16.596 1.00 16.32 N ATOM 218 CA VAL A 19 29.780 8.699 16.117 1.00 13.34 C ATOM 219 C VAL A 19 30.222 10.058 15.610 1.00 25.88 C ATOM 220 O VAL A 19 29.673 10.608 14.654 1.00 42.11 O ATOM 221 CB VAL A 19 29.940 7.658 15.009 1.00 15.48 C ATOM 222 CG1 VAL A 19 28.925 7.917 13.892 1.00 29.06 C ATOM 223 CG2 VAL A 19 31.367 7.756 14.447 1.00 20.67 C ATOM 0 H VAL A 19 28.006 9.709 16.524 1.00 16.32 H new ATOM 0 HA VAL A 19 30.407 8.387 16.953 1.00 13.34 H new ATOM 0 HB VAL A 19 29.764 6.661 15.413 1.00 15.48 H new ATOM 0 HG11 VAL A 19 29.048 7.170 13.108 1.00 29.06 H new ATOM 0 HG12 VAL A 19 27.915 7.855 14.297 1.00 29.06 H new ATOM 0 HG13 VAL A 19 29.089 8.911 13.475 1.00 29.06 H new ATOM 0 HG21 VAL A 19 31.497 7.019 13.655 1.00 20.67 H new ATOM 0 HG22 VAL A 19 31.531 8.755 14.044 1.00 20.67 H new ATOM 0 HG23 VAL A 19 32.086 7.563 15.243 1.00 20.67 H new ATOM 233 N PHE A 20 31.216 10.574 16.278 1.00 24.58 N ATOM 234 CA PHE A 20 31.785 11.869 15.957 1.00 40.34 C ATOM 235 C PHE A 20 32.628 11.801 14.680 1.00 40.37 C ATOM 236 O PHE A 20 32.120 11.980 13.574 1.00 66.02 O ATOM 237 CB PHE A 20 32.646 12.357 17.151 1.00 48.79 C ATOM 238 CG PHE A 20 32.962 11.196 18.075 1.00 35.75 C ATOM 239 CD1 PHE A 20 31.964 10.683 18.919 1.00 30.20 C ATOM 240 CD2 PHE A 20 34.248 10.641 18.096 1.00 40.95 C ATOM 241 CE1 PHE A 20 32.255 9.621 19.777 1.00 30.41 C ATOM 242 CE2 PHE A 20 34.535 9.574 18.958 1.00 45.84 C ATOM 243 CZ PHE A 20 33.539 9.067 19.799 1.00 40.81 C ATOM 0 H PHE A 20 31.663 10.110 17.069 1.00 24.58 H new ATOM 0 HA PHE A 20 30.975 12.576 15.778 1.00 40.34 H new ATOM 0 HB2 PHE A 20 33.571 12.802 16.784 1.00 48.79 H new ATOM 0 HB3 PHE A 20 32.114 13.134 17.700 1.00 48.79 H new ATOM 0 HD1 PHE A 20 30.972 11.110 18.904 1.00 30.20 H new ATOM 0 HD2 PHE A 20 35.017 11.035 17.449 1.00 40.95 H new ATOM 0 HE1 PHE A 20 31.487 9.226 20.425 1.00 30.41 H new ATOM 0 HE2 PHE A 20 35.525 9.143 18.973 1.00 45.84 H new ATOM 0 HZ PHE A 20 33.762 8.247 20.466 1.00 40.81 H new ATOM 253 N GLU A 21 33.922 11.566 14.857 1.00 41.31 N ATOM 254 CA GLU A 21 34.857 11.501 13.740 1.00 56.16 C ATOM 255 C GLU A 21 34.973 10.074 13.207 1.00 58.61 C ATOM 256 O GLU A 21 34.595 9.794 12.070 1.00201.19 O ATOM 257 CB GLU A 21 36.217 12.034 14.230 1.00 57.37 C ATOM 258 CG GLU A 21 37.374 11.488 13.380 1.00193.56 C ATOM 259 CD GLU A 21 38.659 12.244 13.700 1.00304.62 C ATOM 260 OE1 GLU A 21 39.491 11.689 14.399 1.00451.81 O ATOM 261 OE2 GLU A 21 38.790 13.366 13.243 1.00442.88 O1- ATOM 0 H GLU A 21 34.351 11.416 15.770 1.00 41.31 H new ATOM 0 HA GLU A 21 34.500 12.113 12.912 1.00 56.16 H new ATOM 0 HB2 GLU A 21 36.218 13.123 14.191 1.00 57.37 H new ATOM 0 HB3 GLU A 21 36.365 11.752 15.272 1.00 57.37 H new ATOM 0 HG2 GLU A 21 37.510 10.424 13.576 1.00193.56 H new ATOM 0 HG3 GLU A 21 37.137 11.589 12.321 1.00193.56 H new ATOM 268 N GLY A 22 35.499 9.183 14.032 1.00 86.70 N ATOM 269 CA GLY A 22 35.659 7.790 13.625 1.00104.66 C ATOM 270 C GLY A 22 36.661 7.062 14.517 1.00 71.50 C ATOM 271 O GLY A 22 36.778 5.837 14.458 1.00 89.87 O ATOM 0 H GLY A 22 35.820 9.392 14.977 1.00 86.70 H new ATOM 0 HA2 GLY A 22 34.695 7.283 13.669 1.00104.66 H new ATOM 0 HA3 GLY A 22 35.994 7.748 12.589 1.00104.66 H new ATOM 275 N ASP A 23 37.376 7.814 15.348 1.00 44.68 N ATOM 276 CA ASP A 23 38.352 7.208 16.246 1.00 43.33 C ATOM 277 C ASP A 23 37.652 6.214 17.164 1.00 37.55 C ATOM 278 O ASP A 23 38.150 5.117 17.413 1.00 61.37 O ATOM 279 CB ASP A 23 39.039 8.288 17.084 1.00 40.74 C ATOM 280 CG ASP A 23 40.123 7.662 17.954 1.00141.86 C ATOM 281 OD1 ASP A 23 40.859 8.409 18.578 1.00328.18 O ATOM 282 OD2 ASP A 23 40.201 6.445 17.985 1.00304.58 O1- ATOM 0 H ASP A 23 37.300 8.829 15.418 1.00 44.68 H new ATOM 0 HA ASP A 23 39.105 6.688 15.654 1.00 43.33 H new ATOM 0 HB2 ASP A 23 39.476 9.043 16.431 1.00 40.74 H new ATOM 0 HB3 ASP A 23 38.305 8.795 17.711 1.00 40.74 H new ATOM 287 N MET A 24 36.482 6.614 17.647 1.00 23.24 N ATOM 288 CA MET A 24 35.679 5.770 18.526 1.00 32.50 C ATOM 289 C MET A 24 34.206 6.029 18.267 1.00 25.13 C ATOM 290 O MET A 24 33.795 7.165 18.037 1.00 54.40 O ATOM 291 CB MET A 24 36.014 6.058 19.992 1.00 47.36 C ATOM 292 CG MET A 24 35.186 5.141 20.893 1.00151.73 C ATOM 293 SD MET A 24 35.731 5.322 22.612 1.00209.23 S ATOM 294 CE MET A 24 35.068 6.980 22.906 1.00243.29 C ATOM 0 H MET A 24 36.066 7.523 17.444 1.00 23.24 H new ATOM 0 HA MET A 24 35.904 4.724 18.320 1.00 32.50 H new ATOM 0 HB2 MET A 24 37.077 5.899 20.171 1.00 47.36 H new ATOM 0 HB3 MET A 24 35.804 7.102 20.226 1.00 47.36 H new ATOM 0 HG2 MET A 24 34.128 5.390 20.808 1.00151.73 H new ATOM 0 HG3 MET A 24 35.296 4.105 20.573 1.00151.73 H new ATOM 0 HE1 MET A 24 34.990 7.156 23.979 1.00243.29 H new ATOM 0 HE2 MET A 24 35.733 7.722 22.464 1.00243.29 H new ATOM 0 HE3 MET A 24 34.080 7.063 22.452 1.00243.29 H new ATOM 304 N VAL A 25 33.418 4.963 18.277 1.00 22.44 N ATOM 305 CA VAL A 25 31.992 5.067 18.017 1.00 15.37 C ATOM 306 C VAL A 25 31.194 5.005 19.314 1.00 17.47 C ATOM 307 O VAL A 25 31.679 4.521 20.336 1.00 29.52 O ATOM 308 CB VAL A 25 31.585 3.931 17.087 1.00 23.36 C ATOM 309 CG1 VAL A 25 32.058 4.246 15.665 1.00 58.39 C ATOM 310 CG2 VAL A 25 32.230 2.628 17.563 1.00 55.25 C ATOM 0 H VAL A 25 33.745 4.015 18.463 1.00 22.44 H new ATOM 0 HA VAL A 25 31.779 6.027 17.547 1.00 15.37 H new ATOM 0 HB VAL A 25 30.500 3.823 17.095 1.00 23.36 H new ATOM 0 HG11 VAL A 25 31.768 3.435 14.997 1.00 58.39 H new ATOM 0 HG12 VAL A 25 31.600 5.176 15.327 1.00 58.39 H new ATOM 0 HG13 VAL A 25 33.143 4.352 15.658 1.00 58.39 H new ATOM 0 HG21 VAL A 25 31.940 1.814 16.898 1.00 55.25 H new ATOM 0 HG22 VAL A 25 33.315 2.734 17.554 1.00 55.25 H new ATOM 0 HG23 VAL A 25 31.896 2.406 18.576 1.00 55.25 H new ATOM 320 N THR A 26 29.971 5.526 19.262 1.00 13.60 N ATOM 321 CA THR A 26 29.096 5.567 20.430 1.00 21.19 C ATOM 322 C THR A 26 27.670 5.166 20.054 1.00 16.55 C ATOM 323 O THR A 26 27.202 5.461 18.955 1.00 11.43 O ATOM 324 CB THR A 26 29.100 6.983 20.999 1.00 27.07 C ATOM 325 OG1 THR A 26 30.432 7.346 21.330 1.00 34.75 O ATOM 326 CG2 THR A 26 28.231 7.048 22.258 1.00 44.39 C ATOM 0 H THR A 26 29.562 5.928 18.418 1.00 13.60 H new ATOM 0 HA THR A 26 29.463 4.861 21.175 1.00 21.19 H new ATOM 0 HB THR A 26 28.698 7.670 20.254 1.00 27.07 H new ATOM 0 HG1 THR A 26 30.426 8.184 21.838 1.00 34.75 H new ATOM 0 HG21 THR A 26 28.241 8.063 22.655 1.00 44.39 H new ATOM 0 HG22 THR A 26 27.208 6.766 22.009 1.00 44.39 H new ATOM 0 HG23 THR A 26 28.624 6.361 23.007 1.00 44.39 H new ATOM 334 N ARG A 27 26.985 4.494 20.980 1.00 22.38 N ATOM 335 CA ARG A 27 25.605 4.053 20.751 1.00 20.21 C ATOM 336 C ARG A 27 24.748 4.355 21.975 1.00 16.96 C ATOM 337 O ARG A 27 25.268 4.565 23.072 1.00 20.06 O ATOM 338 CB ARG A 27 25.580 2.549 20.465 1.00 22.14 C ATOM 339 CG ARG A 27 26.051 1.783 21.704 1.00124.30 C ATOM 340 CD ARG A 27 26.267 0.312 21.343 1.00109.38 C ATOM 341 NE ARG A 27 25.011 -0.289 20.903 1.00227.73 N ATOM 342 CZ ARG A 27 24.149 -0.804 21.776 1.00426.12 C ATOM 343 NH1 ARG A 27 23.035 -1.340 21.354 1.00767.09 N1+ ATOM 344 NH2 ARG A 27 24.415 -0.774 23.053 1.00581.78 N ATOM 0 H ARG A 27 27.361 4.243 21.894 1.00 22.38 H new ATOM 0 HA ARG A 27 25.202 4.590 19.893 1.00 20.21 H new ATOM 0 HB2 ARG A 27 24.572 2.237 20.194 1.00 22.14 H new ATOM 0 HB3 ARG A 27 26.224 2.319 19.616 1.00 22.14 H new ATOM 0 HG2 ARG A 27 26.977 2.216 22.082 1.00124.30 H new ATOM 0 HG3 ARG A 27 25.312 1.868 22.500 1.00124.30 H new ATOM 0 HD2 ARG A 27 27.014 0.230 20.554 1.00109.38 H new ATOM 0 HD3 ARG A 27 26.655 -0.229 22.206 1.00109.38 H new ATOM 0 HE ARG A 27 24.790 -0.314 19.907 1.00227.73 H new ATOM 0 HH11 ARG A 27 22.826 -1.364 20.356 1.00767.09 H new ATOM 0 HH12 ARG A 27 22.374 -1.735 22.023 1.00767.09 H new ATOM 0 HH21 ARG A 27 25.285 -0.355 23.383 1.00581.78 H new ATOM 0 HH22 ARG A 27 23.753 -1.169 23.721 1.00581.78 H new ATOM 358 N SER A 28 23.429 4.387 21.784 1.00 14.60 N ATOM 359 CA SER A 28 22.508 4.678 22.882 1.00 14.92 C ATOM 360 C SER A 28 21.183 3.947 22.687 1.00 12.12 C ATOM 361 O SER A 28 20.764 3.687 21.560 1.00 13.41 O ATOM 362 CB SER A 28 22.252 6.183 22.963 1.00 23.26 C ATOM 363 OG SER A 28 21.363 6.450 24.039 1.00146.32 O ATOM 0 H SER A 28 22.977 4.216 20.886 1.00 14.60 H new ATOM 0 HA SER A 28 22.964 4.334 23.810 1.00 14.92 H new ATOM 0 HB2 SER A 28 23.191 6.716 23.111 1.00 23.26 H new ATOM 0 HB3 SER A 28 21.826 6.542 22.026 1.00 23.26 H new ATOM 0 HG SER A 28 21.801 7.041 24.687 1.00146.32 H new ATOM 369 N CYS A 29 20.528 3.622 23.797 1.00 10.48 N ATOM 370 CA CYS A 29 19.249 2.925 23.749 1.00 9.97 C ATOM 371 C CYS A 29 18.627 2.894 25.144 1.00 11.60 C ATOM 372 O CYS A 29 19.287 2.525 26.116 1.00 15.64 O ATOM 373 CB CYS A 29 19.450 1.497 23.216 1.00 9.52 C ATOM 374 SG CYS A 29 17.969 0.955 22.350 1.00 10.40 S ATOM 0 H CYS A 29 20.861 3.830 24.738 1.00 10.48 H new ATOM 0 HA CYS A 29 18.574 3.454 23.076 1.00 9.97 H new ATOM 0 HB2 CYS A 29 20.307 1.468 22.543 1.00 9.52 H new ATOM 0 HB3 CYS A 29 19.669 0.819 24.041 1.00 9.52 H new ATOM 379 N GLU A 30 17.358 3.290 25.241 1.00 13.52 N ATOM 380 CA GLU A 30 16.660 3.311 26.531 1.00 17.41 C ATOM 381 C GLU A 30 15.644 2.181 26.615 1.00 10.81 C ATOM 382 O GLU A 30 14.932 1.898 25.651 1.00 23.22 O ATOM 383 CB GLU A 30 15.949 4.653 26.706 1.00 37.83 C ATOM 384 CG GLU A 30 16.986 5.777 26.724 1.00108.13 C ATOM 385 CD GLU A 30 17.795 5.720 28.015 1.00240.52 C ATOM 386 OE1 GLU A 30 18.825 6.373 28.076 1.00422.56 O ATOM 387 OE2 GLU A 30 17.376 5.024 28.924 1.00410.81 O1- ATOM 0 H GLU A 30 16.794 3.599 24.449 1.00 13.52 H new ATOM 0 HA GLU A 30 17.395 3.176 27.325 1.00 17.41 H new ATOM 0 HB2 GLU A 30 15.240 4.810 25.893 1.00 37.83 H new ATOM 0 HB3 GLU A 30 15.377 4.656 27.634 1.00 37.83 H new ATOM 0 HG2 GLU A 30 17.650 5.684 25.865 1.00108.13 H new ATOM 0 HG3 GLU A 30 16.489 6.743 26.639 1.00108.13 H new ATOM 394 N LYS A 31 15.584 1.535 27.779 1.00 11.96 N ATOM 395 CA LYS A 31 14.658 0.431 27.996 1.00 11.40 C ATOM 396 C LYS A 31 13.379 0.923 28.665 1.00 10.99 C ATOM 397 O LYS A 31 13.314 2.049 29.159 1.00 12.86 O ATOM 398 CB LYS A 31 15.318 -0.638 28.870 1.00 21.40 C ATOM 399 CG LYS A 31 16.074 0.022 30.028 1.00 57.81 C ATOM 400 CD LYS A 31 16.688 -1.060 30.917 1.00115.52 C ATOM 401 CE LYS A 31 17.447 -0.403 32.071 1.00250.23 C ATOM 402 NZ LYS A 31 18.037 -1.459 32.943 1.00462.10 N1+ ATOM 0 H LYS A 31 16.167 1.760 28.585 1.00 11.96 H new ATOM 0 HA LYS A 31 14.402 0.002 27.028 1.00 11.40 H new ATOM 0 HB2 LYS A 31 14.561 -1.318 29.260 1.00 21.40 H new ATOM 0 HB3 LYS A 31 16.005 -1.236 28.271 1.00 21.40 H new ATOM 0 HG2 LYS A 31 16.855 0.676 29.641 1.00 57.81 H new ATOM 0 HG3 LYS A 31 15.396 0.645 30.611 1.00 57.81 H new ATOM 0 HD2 LYS A 31 15.906 -1.712 31.307 1.00115.52 H new ATOM 0 HD3 LYS A 31 17.363 -1.685 30.333 1.00115.52 H new ATOM 0 HE2 LYS A 31 18.233 0.244 31.682 1.00250.23 H new ATOM 0 HE3 LYS A 31 16.773 0.228 32.651 1.00250.23 H new ATOM 0 HZ1 LYS A 31 18.553 -1.013 33.728 1.00462.10 H new ATOM 0 HZ2 LYS A 31 17.278 -2.058 33.325 1.00462.10 H new ATOM 0 HZ3 LYS A 31 18.692 -2.043 32.386 1.00462.10 H new ATOM 416 N THR A 32 12.368 0.060 28.677 1.00 15.51 N ATOM 417 CA THR A 32 11.077 0.388 29.290 1.00 22.44 C ATOM 418 C THR A 32 10.837 -0.483 30.520 1.00 26.60 C ATOM 419 O THR A 32 10.867 -1.711 30.439 1.00 57.43 O ATOM 420 CB THR A 32 9.953 0.155 28.277 1.00 56.28 C ATOM 421 OG1 THR A 32 10.159 0.987 27.144 1.00111.17 O ATOM 422 CG2 THR A 32 8.606 0.490 28.921 1.00102.70 C ATOM 0 H THR A 32 12.414 -0.874 28.270 1.00 15.51 H new ATOM 0 HA THR A 32 11.089 1.435 29.593 1.00 22.44 H new ATOM 0 HB THR A 32 9.954 -0.890 27.966 1.00 56.28 H new ATOM 0 HG1 THR A 32 9.366 0.959 26.569 1.00111.17 H new ATOM 0 HG21 THR A 32 7.806 0.324 28.199 1.00102.70 H new ATOM 0 HG22 THR A 32 8.449 -0.149 29.790 1.00102.70 H new ATOM 0 HG23 THR A 32 8.602 1.534 29.233 1.00102.70 H new ATOM 430 N THR A 33 10.594 0.160 31.659 1.00 22.47 N ATOM 431 CA THR A 33 10.344 -0.563 32.905 1.00 41.60 C ATOM 432 C THR A 33 9.460 0.239 33.817 1.00 38.03 C ATOM 433 O THR A 33 9.927 0.948 34.710 1.00 52.73 O ATOM 434 CB THR A 33 11.656 -0.890 33.615 1.00 63.25 C ATOM 435 OG1 THR A 33 12.440 0.290 33.728 1.00 96.20 O ATOM 436 CG2 THR A 33 12.428 -1.943 32.818 1.00121.65 C ATOM 0 H THR A 33 10.565 1.176 31.746 1.00 22.47 H new ATOM 0 HA THR A 33 9.838 -1.495 32.653 1.00 41.60 H new ATOM 0 HB THR A 33 11.440 -1.281 34.609 1.00 63.25 H new ATOM 0 HG1 THR A 33 11.946 0.963 34.241 1.00 96.20 H new ATOM 0 HG21 THR A 33 13.363 -2.173 33.329 1.00121.65 H new ATOM 0 HG22 THR A 33 11.828 -2.849 32.735 1.00121.65 H new ATOM 0 HG23 THR A 33 12.644 -1.559 31.821 1.00121.65 H new ATOM 444 N GLY A 34 8.168 0.101 33.594 1.00 40.93 N ATOM 445 CA GLY A 34 7.195 0.790 34.403 1.00 45.59 C ATOM 446 C GLY A 34 7.076 2.247 33.976 1.00 40.97 C ATOM 447 O GLY A 34 6.216 2.982 34.458 1.00 82.17 O ATOM 0 H GLY A 34 7.772 -0.483 32.858 1.00 40.93 H new ATOM 0 HA2 GLY A 34 6.226 0.299 34.313 1.00 45.59 H new ATOM 0 HA3 GLY A 34 7.483 0.736 35.453 1.00 45.59 H new ATOM 451 N ASN A 35 7.949 2.648 33.056 1.00 32.51 N ATOM 452 CA ASN A 35 7.952 4.014 32.542 1.00 33.20 C ATOM 453 C ASN A 35 8.595 4.047 31.162 1.00 23.17 C ATOM 454 O ASN A 35 9.473 3.239 30.860 1.00 27.01 O ATOM 455 CB ASN A 35 8.726 4.933 33.487 1.00 54.51 C ATOM 456 CG ASN A 35 8.099 4.911 34.876 1.00 80.73 C ATOM 457 OD1 ASN A 35 6.904 5.170 35.023 1.00117.80 O ATOM 458 ND2 ASN A 35 8.836 4.613 35.911 1.00220.46 N ATOM 0 H ASN A 35 8.665 2.045 32.651 1.00 32.51 H new ATOM 0 HA ASN A 35 6.922 4.362 32.471 1.00 33.20 H new ATOM 0 HB2 ASN A 35 9.767 4.613 33.545 1.00 54.51 H new ATOM 0 HB3 ASN A 35 8.726 5.951 33.097 1.00 54.51 H new ATOM 0 HD21 ASN A 35 8.422 4.594 36.843 1.00220.46 H new ATOM 0 HD22 ASN A 35 9.826 4.399 35.788 1.00220.46 H new ATOM 465 N PHE A 36 8.150 4.978 30.324 1.00 35.72 N ATOM 466 CA PHE A 36 8.680 5.107 28.976 1.00 33.41 C ATOM 467 C PHE A 36 9.749 6.193 28.915 1.00 28.51 C ATOM 468 O PHE A 36 9.591 7.270 29.492 1.00 45.23 O ATOM 469 CB PHE A 36 7.538 5.456 28.034 1.00 67.53 C ATOM 470 CG PHE A 36 6.572 4.299 27.976 1.00 86.71 C ATOM 471 CD1 PHE A 36 5.464 4.272 28.832 1.00106.51 C ATOM 472 CD2 PHE A 36 6.784 3.253 27.071 1.00 99.48 C ATOM 473 CE1 PHE A 36 4.567 3.199 28.779 1.00134.48 C ATOM 474 CE2 PHE A 36 5.888 2.179 27.020 1.00134.27 C ATOM 475 CZ PHE A 36 4.779 2.153 27.874 1.00149.48 C ATOM 0 H PHE A 36 7.423 5.654 30.557 1.00 35.72 H new ATOM 0 HA PHE A 36 9.138 4.163 28.680 1.00 33.41 H new ATOM 0 HB2 PHE A 36 7.027 6.355 28.380 1.00 67.53 H new ATOM 0 HB3 PHE A 36 7.925 5.672 27.038 1.00 67.53 H new ATOM 0 HD1 PHE A 36 5.302 5.078 29.532 1.00106.51 H new ATOM 0 HD2 PHE A 36 7.639 3.274 26.412 1.00 99.48 H new ATOM 0 HE1 PHE A 36 3.711 3.178 29.437 1.00134.48 H new ATOM 0 HE2 PHE A 36 6.052 1.371 26.322 1.00134.27 H new ATOM 0 HZ PHE A 36 4.087 1.325 27.834 1.00149.48 H new ATOM 485 N THR A 37 10.839 5.903 28.206 1.00 20.06 N ATOM 486 CA THR A 37 11.936 6.854 28.062 1.00 27.18 C ATOM 487 C THR A 37 12.573 6.713 26.686 1.00 41.87 C ATOM 488 O THR A 37 13.120 5.665 26.346 1.00169.86 O ATOM 489 CB THR A 37 12.989 6.604 29.146 1.00 26.52 C ATOM 490 OG1 THR A 37 13.446 5.260 29.057 1.00 81.95 O ATOM 491 CG2 THR A 37 12.373 6.848 30.524 1.00 75.69 C ATOM 0 H THR A 37 10.984 5.016 27.723 1.00 20.06 H new ATOM 0 HA THR A 37 11.542 7.865 28.170 1.00 27.18 H new ATOM 0 HB THR A 37 13.829 7.284 29.003 1.00 26.52 H new ATOM 0 HG1 THR A 37 13.339 4.938 28.138 1.00 81.95 H new ATOM 0 HG21 THR A 37 13.123 6.670 31.295 1.00 75.69 H new ATOM 0 HG22 THR A 37 12.024 7.878 30.589 1.00 75.69 H new ATOM 0 HG23 THR A 37 11.533 6.170 30.672 1.00 75.69 H new ATOM 499 N GLU A 38 12.492 7.777 25.898 1.00 26.53 N ATOM 500 CA GLU A 38 13.060 7.771 24.553 1.00 30.29 C ATOM 501 C GLU A 38 14.571 7.971 24.600 1.00 25.39 C ATOM 502 O GLU A 38 15.117 8.425 25.605 1.00 51.60 O ATOM 503 CB GLU A 38 12.422 8.880 23.714 1.00 54.82 C ATOM 504 CG GLU A 38 10.939 8.571 23.499 1.00165.84 C ATOM 505 CD GLU A 38 10.283 9.692 22.700 1.00292.92 C ATOM 506 OE1 GLU A 38 10.944 10.690 22.466 1.00414.19 O ATOM 507 OE2 GLU A 38 9.130 9.535 22.335 1.00537.65 O1- ATOM 0 H GLU A 38 12.041 8.652 26.164 1.00 26.53 H new ATOM 0 HA GLU A 38 12.852 6.802 24.098 1.00 30.29 H new ATOM 0 HB2 GLU A 38 12.535 9.841 24.216 1.00 54.82 H new ATOM 0 HB3 GLU A 38 12.930 8.961 22.753 1.00 54.82 H new ATOM 0 HG2 GLU A 38 10.829 7.624 22.970 1.00165.84 H new ATOM 0 HG3 GLU A 38 10.439 8.459 24.461 1.00165.84 H new ATOM 514 N CYS A 39 15.239 7.631 23.501 1.00 15.84 N ATOM 515 CA CYS A 39 16.687 7.781 23.418 1.00 14.30 C ATOM 516 C CYS A 39 17.072 9.253 23.605 1.00 22.31 C ATOM 517 O CYS A 39 16.291 10.142 23.267 1.00 32.92 O ATOM 518 CB CYS A 39 17.172 7.284 22.054 1.00 18.08 C ATOM 519 SG CYS A 39 16.084 7.929 20.760 1.00 17.41 S ATOM 0 H CYS A 39 14.803 7.252 22.660 1.00 15.84 H new ATOM 0 HA CYS A 39 17.157 7.192 24.206 1.00 14.30 H new ATOM 0 HB2 CYS A 39 18.197 7.610 21.879 1.00 18.08 H new ATOM 0 HB3 CYS A 39 17.176 6.194 22.032 1.00 18.08 H new ATOM 524 N PRO A 40 18.240 9.535 24.135 1.00 27.27 N ATOM 525 CA PRO A 40 18.691 10.940 24.359 1.00 47.66 C ATOM 526 C PRO A 40 19.105 11.624 23.057 1.00 71.54 C ATOM 527 O PRO A 40 19.845 11.058 22.252 1.00 87.70 O ATOM 528 CB PRO A 40 19.883 10.781 25.310 1.00 53.85 C ATOM 529 CG PRO A 40 20.455 9.445 24.969 1.00 46.04 C ATOM 530 CD PRO A 40 19.261 8.567 24.575 1.00 25.70 C ATOM 0 HA PRO A 40 17.901 11.573 24.763 1.00 47.66 H new ATOM 0 HB2 PRO A 40 20.615 11.575 25.165 1.00 53.85 H new ATOM 0 HB3 PRO A 40 19.568 10.824 26.353 1.00 53.85 H new ATOM 0 HG2 PRO A 40 21.170 9.523 24.150 1.00 46.04 H new ATOM 0 HG3 PRO A 40 20.989 9.020 25.819 1.00 46.04 H new ATOM 0 HD2 PRO A 40 19.522 7.872 23.777 1.00 25.70 H new ATOM 0 HD3 PRO A 40 18.909 7.970 25.416 1.00 25.70 H new ATOM 538 N GLY A 41 18.628 12.846 22.870 1.00105.24 N ATOM 539 CA GLY A 41 18.955 13.614 21.674 1.00147.55 C ATOM 540 C GLY A 41 20.447 13.910 21.612 1.00161.74 C ATOM 541 O GLY A 41 21.059 13.861 20.545 1.00244.37 O ATOM 0 H GLY A 41 18.015 13.327 23.528 1.00105.24 H new ATOM 0 HA2 GLY A 41 18.653 13.059 20.786 1.00147.55 H new ATOM 0 HA3 GLY A 41 18.394 14.549 21.672 1.00147.55 H new ATOM 545 N LEU A 42 21.023 14.222 22.767 1.00162.48 N ATOM 546 CA LEU A 42 22.448 14.534 22.855 1.00191.48 C ATOM 547 C LEU A 42 23.258 13.272 23.132 1.00166.66 C ATOM 548 O LEU A 42 22.724 12.271 23.610 1.00251.38 O ATOM 549 CB LEU A 42 22.688 15.549 23.975 1.00307.99 C ATOM 550 CG LEU A 42 21.729 16.732 23.817 1.00452.28 C ATOM 551 CD1 LEU A 42 21.993 17.750 24.929 1.00681.24 C ATOM 552 CD2 LEU A 42 21.935 17.395 22.446 1.00527.46 C ATOM 0 H LEU A 42 20.527 14.266 23.657 1.00162.48 H new ATOM 0 HA LEU A 42 22.769 14.956 21.902 1.00191.48 H new ATOM 0 HB2 LEU A 42 22.539 15.075 24.945 1.00307.99 H new ATOM 0 HB3 LEU A 42 23.720 15.899 23.946 1.00307.99 H new ATOM 0 HG LEU A 42 20.701 16.375 23.886 1.00452.28 H new ATOM 0 HD11 LEU A 42 21.312 18.594 24.819 1.00681.24 H new ATOM 0 HD12 LEU A 42 21.834 17.279 25.899 1.00681.24 H new ATOM 0 HD13 LEU A 42 23.022 18.104 24.862 1.00681.24 H new ATOM 0 HD21 LEU A 42 21.249 18.236 22.342 1.00527.46 H new ATOM 0 HD22 LEU A 42 22.962 17.752 22.365 1.00527.46 H new ATOM 0 HD23 LEU A 42 21.741 16.668 21.657 1.00527.46 H new