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= -0.0518 K(o=-0.052,f=-1.8!) USER MOD Single : A 15 CYS SG : rot 80:sc= -1.11 USER MOD Single : A 18 THR OG1 : rot 19:sc= -1.22! USER MOD Single : A 24 MET CE :methyl -161:sc= 0 (180deg=-0.474) USER MOD Single : A 26 THR OG1 : rot -170:sc= -0.0323 USER MOD Single : A 28 SER OG : rot -160:sc= -0.0762 USER MOD Single : A 31 LYS NZ :NH3+ 160:sc= -0.055 (180deg=-0.565) USER MOD Single : A 32 THR OG1 : rot -81:sc= 0.646 USER MOD Single : A 33 THR OG1 : rot 56:sc= 0.438 USER MOD Single : A 35 ASN : amide:sc= -0.0237 K(o=-0.024,f=-0.58) USER MOD Single : A 37 THR OG1 : rot 176:sc= -0.688! USER MOD ----------------------------------------------------------------- ATOM 50 N GLU A 5 16.833 -0.724 13.707 1.00 41.67 N ATOM 51 CA GLU A 5 15.755 0.173 13.311 1.00 41.21 C ATOM 52 C GLU A 5 15.564 1.269 14.355 1.00 41.92 C ATOM 53 O GLU A 5 16.422 1.472 15.215 1.00 74.72 O ATOM 54 CB GLU A 5 14.467 -0.630 13.158 1.00 49.24 C ATOM 55 CG GLU A 5 14.160 -1.336 14.474 1.00 55.48 C ATOM 56 CD GLU A 5 13.027 -2.338 14.281 1.00 92.06 C ATOM 57 OE1 GLU A 5 12.670 -2.991 15.248 1.00206.49 O ATOM 58 OE2 GLU A 5 12.532 -2.435 13.171 1.00197.24 O1- ATOM 0 HA GLU A 5 16.010 0.643 12.361 1.00 41.21 H new ATOM 0 HB2 GLU A 5 13.643 0.029 12.884 1.00 49.24 H new ATOM 0 HB3 GLU A 5 14.572 -1.360 12.355 1.00 49.24 H new ATOM 0 HG2 GLU A 5 15.051 -1.849 14.837 1.00 55.48 H new ATOM 0 HG3 GLU A 5 13.883 -0.604 15.232 1.00 55.48 H new ATOM 65 N ASN A 6 14.440 1.972 14.276 1.00 50.73 N ATOM 66 CA ASN A 6 14.160 3.043 15.225 1.00 71.04 C ATOM 67 C ASN A 6 14.120 2.493 16.647 1.00 65.17 C ATOM 68 O ASN A 6 14.613 3.124 17.583 1.00 94.86 O ATOM 69 CB ASN A 6 12.820 3.701 14.891 1.00 94.83 C ATOM 70 CG ASN A 6 12.946 4.520 13.611 1.00160.94 C ATOM 71 OD1 ASN A 6 14.052 4.888 13.214 1.00219.73 O ATOM 72 ND2 ASN A 6 11.873 4.831 12.938 1.00244.88 N ATOM 0 H ASN A 6 13.716 1.823 13.574 1.00 50.73 H new ATOM 0 HA ASN A 6 14.954 3.786 15.154 1.00 71.04 H new ATOM 0 HB2 ASN A 6 12.051 2.938 14.770 1.00 94.83 H new ATOM 0 HB3 ASN A 6 12.506 4.343 15.714 1.00 94.83 H new ATOM 0 HD21 ASN A 6 11.949 5.380 12.082 1.00244.88 H new ATOM 0 HD22 ASN A 6 10.958 4.525 13.268 1.00244.88 H new ATOM 79 N GLY A 7 13.532 1.308 16.800 1.00 51.80 N ATOM 80 CA GLY A 7 13.429 0.658 18.109 1.00 71.47 C ATOM 81 C GLY A 7 14.064 -0.726 18.070 1.00 41.04 C ATOM 82 O GLY A 7 13.381 -1.739 18.214 1.00 44.54 O ATOM 0 H GLY A 7 13.119 0.776 16.034 1.00 51.80 H new ATOM 0 HA2 GLY A 7 13.922 1.269 18.865 1.00 71.47 H new ATOM 0 HA3 GLY A 7 12.382 0.576 18.399 1.00 71.47 H new ATOM 86 N ASP A 8 15.373 -0.755 17.869 1.00 27.00 N ATOM 87 CA ASP A 8 16.100 -2.017 17.806 1.00 14.15 C ATOM 88 C ASP A 8 15.962 -2.786 19.112 1.00 9.37 C ATOM 89 O ASP A 8 15.716 -3.992 19.112 1.00 14.61 O ATOM 90 CB ASP A 8 17.580 -1.757 17.518 1.00 15.06 C ATOM 91 CG ASP A 8 18.323 -3.080 17.373 1.00 21.22 C ATOM 92 OD1 ASP A 8 19.488 -3.045 17.008 1.00119.56 O ATOM 93 OD2 ASP A 8 17.719 -4.109 17.628 1.00133.27 O1- ATOM 0 H ASP A 8 15.952 0.076 17.747 1.00 27.00 H new ATOM 0 HA ASP A 8 15.673 -2.616 17.001 1.00 14.15 H new ATOM 0 HB2 ASP A 8 17.684 -1.170 16.605 1.00 15.06 H new ATOM 0 HB3 ASP A 8 18.019 -1.171 18.325 1.00 15.06 H new ATOM 98 N CYS A 9 16.117 -2.080 20.224 1.00 5.93 N ATOM 99 CA CYS A 9 15.998 -2.711 21.533 1.00 7.54 C ATOM 100 C CYS A 9 14.592 -3.270 21.707 1.00 14.60 C ATOM 101 O CYS A 9 14.401 -4.385 22.192 1.00 25.78 O ATOM 102 CB CYS A 9 16.281 -1.694 22.627 1.00 6.63 C ATOM 103 SG CYS A 9 18.029 -1.274 22.580 1.00 10.91 S ATOM 0 H CYS A 9 16.323 -1.081 20.248 1.00 5.93 H new ATOM 0 HA CYS A 9 16.722 -3.523 21.604 1.00 7.54 H new ATOM 0 HB2 CYS A 9 15.673 -0.801 22.480 1.00 6.63 H new ATOM 0 HB3 CYS A 9 16.016 -2.103 23.602 1.00 6.63 H new ATOM 108 N ALA A 10 13.616 -2.472 21.292 1.00 16.26 N ATOM 109 CA ALA A 10 12.212 -2.856 21.374 1.00 32.04 C ATOM 110 C ALA A 10 11.363 -1.837 20.618 1.00 45.47 C ATOM 111 O ALA A 10 11.821 -0.729 20.338 1.00119.04 O ATOM 112 CB ALA A 10 11.768 -2.929 22.838 1.00 30.10 C ATOM 0 H ALA A 10 13.773 -1.547 20.892 1.00 16.26 H new ATOM 0 HA ALA A 10 12.082 -3.840 20.923 1.00 32.04 H new ATOM 0 HB1 ALA A 10 10.718 -3.217 22.886 1.00 30.10 H new ATOM 0 HB2 ALA A 10 12.371 -3.669 23.365 1.00 30.10 H new ATOM 0 HB3 ALA A 10 11.899 -1.954 23.307 1.00 30.10 H new ATOM 118 N ALA A 11 10.135 -2.209 20.283 1.00 30.62 N ATOM 119 CA ALA A 11 9.260 -1.297 19.553 1.00 35.24 C ATOM 120 C ALA A 11 9.021 -0.022 20.358 1.00 22.78 C ATOM 121 O ALA A 11 9.098 1.083 19.823 1.00 53.33 O ATOM 122 CB ALA A 11 7.921 -1.979 19.264 1.00 60.49 C ATOM 0 H ALA A 11 9.726 -3.118 20.499 1.00 30.62 H new ATOM 0 HA ALA A 11 9.744 -1.033 18.613 1.00 35.24 H new ATOM 0 HB1 ALA A 11 7.273 -1.292 18.719 1.00 60.49 H new ATOM 0 HB2 ALA A 11 8.090 -2.873 18.663 1.00 60.49 H new ATOM 0 HB3 ALA A 11 7.445 -2.258 20.204 1.00 60.49 H new ATOM 128 N ASP A 12 8.736 -0.183 21.646 1.00 18.98 N ATOM 129 CA ASP A 12 8.492 0.962 22.515 1.00 31.05 C ATOM 130 C ASP A 12 9.788 1.722 22.800 1.00 22.98 C ATOM 131 O ASP A 12 9.798 2.951 22.864 1.00 37.14 O ATOM 132 CB ASP A 12 7.876 0.494 23.835 1.00 48.35 C ATOM 133 CG ASP A 12 6.446 0.019 23.604 1.00104.83 C ATOM 134 OD1 ASP A 12 5.911 0.305 22.546 1.00258.73 O ATOM 135 OD2 ASP A 12 5.906 -0.626 24.489 1.00213.46 O1- ATOM 0 H ASP A 12 8.669 -1.089 22.109 1.00 18.98 H new ATOM 0 HA ASP A 12 7.801 1.632 22.004 1.00 31.05 H new ATOM 0 HB2 ASP A 12 8.473 -0.314 24.258 1.00 48.35 H new ATOM 0 HB3 ASP A 12 7.885 1.309 24.559 1.00 48.35 H new ATOM 140 N GLU A 13 10.873 0.976 22.985 1.00 17.60 N ATOM 141 CA GLU A 13 12.172 1.577 23.278 1.00 12.01 C ATOM 142 C GLU A 13 12.771 2.229 22.033 1.00 10.07 C ATOM 143 O GLU A 13 12.367 1.927 20.910 1.00 12.81 O ATOM 144 CB GLU A 13 13.118 0.505 23.818 1.00 11.74 C ATOM 145 CG GLU A 13 12.550 -0.042 25.130 1.00 13.49 C ATOM 146 CD GLU A 13 13.418 -1.183 25.645 1.00142.36 C ATOM 147 OE1 GLU A 13 14.533 -1.314 25.172 1.00339.06 O ATOM 148 OE2 GLU A 13 12.953 -1.914 26.504 1.00335.28 O1- ATOM 0 H GLU A 13 10.880 -0.043 22.938 1.00 17.60 H new ATOM 0 HA GLU A 13 12.034 2.355 24.029 1.00 12.01 H new ATOM 0 HB2 GLU A 13 13.230 -0.300 23.091 1.00 11.74 H new ATOM 0 HB3 GLU A 13 14.110 0.926 23.983 1.00 11.74 H new ATOM 0 HG2 GLU A 13 12.503 0.753 25.874 1.00 13.49 H new ATOM 0 HG3 GLU A 13 11.530 -0.393 24.975 1.00 13.49 H new ATOM 155 N CYS A 14 13.737 3.130 22.241 1.00 9.12 N ATOM 156 CA CYS A 14 14.392 3.833 21.134 1.00 10.69 C ATOM 157 C CYS A 14 15.825 3.344 20.970 1.00 9.56 C ATOM 158 O CYS A 14 16.428 2.849 21.918 1.00 13.62 O ATOM 159 CB CYS A 14 14.402 5.340 21.404 1.00 13.96 C ATOM 160 SG CYS A 14 15.288 6.185 20.066 1.00 42.96 S ATOM 0 H CYS A 14 14.082 3.389 23.165 1.00 9.12 H new ATOM 0 HA CYS A 14 13.836 3.629 20.219 1.00 10.69 H new ATOM 0 HB2 CYS A 14 13.381 5.715 21.473 1.00 13.96 H new ATOM 0 HB3 CYS A 14 14.882 5.546 22.360 1.00 13.96 H new ATOM 165 N CYS A 15 16.364 3.490 19.761 1.00 9.60 N ATOM 166 CA CYS A 15 17.735 3.065 19.479 1.00 9.28 C ATOM 167 C CYS A 15 18.332 3.956 18.395 1.00 9.92 C ATOM 168 O CYS A 15 17.724 4.153 17.343 1.00 13.31 O ATOM 169 CB CYS A 15 17.747 1.607 19.011 1.00 12.90 C ATOM 170 SG CYS A 15 19.430 0.941 19.128 1.00 39.11 S ATOM 0 H CYS A 15 15.875 3.897 18.964 1.00 9.60 H new ATOM 0 HA CYS A 15 18.329 3.150 20.389 1.00 9.28 H new ATOM 0 HB2 CYS A 15 17.067 1.013 19.622 1.00 12.90 H new ATOM 0 HB3 CYS A 15 17.391 1.542 17.983 1.00 12.90 H new ATOM 0 HG CYS A 15 19.677 0.599 20.358 1.00 39.11 H new ATOM 175 N VAL A 16 19.522 4.497 18.651 1.00 9.56 N ATOM 176 CA VAL A 16 20.176 5.366 17.677 1.00 11.99 C ATOM 177 C VAL A 16 21.690 5.230 17.773 1.00 7.73 C ATOM 178 O VAL A 16 22.260 5.278 18.863 1.00 8.83 O ATOM 179 CB VAL A 16 19.775 6.820 17.931 1.00 18.37 C ATOM 180 CG1 VAL A 16 20.342 7.283 19.275 1.00 39.61 C ATOM 181 CG2 VAL A 16 20.325 7.705 16.811 1.00115.21 C ATOM 0 H VAL A 16 20.047 4.351 19.513 1.00 9.56 H new ATOM 0 HA VAL A 16 19.859 5.069 16.677 1.00 11.99 H new ATOM 0 HB VAL A 16 18.688 6.896 17.953 1.00 18.37 H new ATOM 0 HG11 VAL A 16 20.055 8.319 19.453 1.00 39.61 H new ATOM 0 HG12 VAL A 16 19.946 6.654 20.073 1.00 39.61 H new ATOM 0 HG13 VAL A 16 21.429 7.206 19.257 1.00 39.61 H new ATOM 0 HG21 VAL A 16 20.039 8.741 16.992 1.00115.21 H new ATOM 0 HG22 VAL A 16 21.412 7.628 16.787 1.00115.21 H new ATOM 0 HG23 VAL A 16 19.916 7.378 15.855 1.00115.21 H new ATOM 191 N ASP A 17 22.338 5.061 16.620 1.00 14.34 N ATOM 192 CA ASP A 17 23.793 4.917 16.576 1.00 11.90 C ATOM 193 C ASP A 17 24.444 6.217 16.119 1.00 13.15 C ATOM 194 O ASP A 17 24.202 6.687 15.008 1.00 25.96 O ATOM 195 CB ASP A 17 24.178 3.796 15.610 1.00 20.80 C ATOM 196 CG ASP A 17 23.791 2.443 16.200 1.00 28.72 C ATOM 197 OD1 ASP A 17 23.799 1.473 15.460 1.00135.42 O ATOM 198 OD2 ASP A 17 23.492 2.399 17.381 1.00114.17 O1- ATOM 0 H ASP A 17 21.881 5.021 15.709 1.00 14.34 H new ATOM 0 HA ASP A 17 24.144 4.674 17.579 1.00 11.90 H new ATOM 0 HB2 ASP A 17 23.677 3.941 14.653 1.00 20.80 H new ATOM 0 HB3 ASP A 17 25.250 3.824 15.416 1.00 20.80 H new ATOM 203 N THR A 18 25.282 6.786 16.982 1.00 11.55 N ATOM 204 CA THR A 18 25.986 8.030 16.664 1.00 17.10 C ATOM 205 C THR A 18 27.447 7.736 16.362 1.00 10.63 C ATOM 206 O THR A 18 27.953 6.667 16.698 1.00 6.49 O ATOM 207 CB THR A 18 25.899 9.000 17.844 1.00 28.52 C ATOM 208 OG1 THR A 18 26.263 8.324 19.037 1.00 26.49 O ATOM 209 CG2 THR A 18 24.475 9.538 17.967 1.00 45.38 C ATOM 0 H THR A 18 25.491 6.408 17.906 1.00 11.55 H new ATOM 0 HA THR A 18 25.518 8.483 15.790 1.00 17.10 H new ATOM 0 HB THR A 18 26.580 9.835 17.679 1.00 28.52 H new ATOM 0 HG1 THR A 18 26.771 7.516 18.813 1.00 26.49 H new ATOM 0 HG21 THR A 18 24.418 10.228 18.809 1.00 45.38 H new ATOM 0 HG22 THR A 18 24.203 10.061 17.050 1.00 45.38 H new ATOM 0 HG23 THR A 18 23.786 8.709 18.130 1.00 45.38 H new ATOM 217 N VAL A 19 28.119 8.698 15.740 1.00 16.32 N ATOM 218 CA VAL A 19 29.515 8.559 15.402 1.00 13.34 C ATOM 219 C VAL A 19 29.975 9.803 14.669 1.00 25.88 C ATOM 220 O VAL A 19 29.484 10.141 13.591 1.00 42.11 O ATOM 221 CB VAL A 19 29.773 7.322 14.543 1.00 15.48 C ATOM 222 CG1 VAL A 19 28.816 7.297 13.347 1.00 29.06 C ATOM 223 CG2 VAL A 19 31.223 7.359 14.041 1.00 20.67 C ATOM 0 H VAL A 19 27.707 9.588 15.461 1.00 16.32 H new ATOM 0 HA VAL A 19 30.079 8.436 16.327 1.00 13.34 H new ATOM 0 HB VAL A 19 29.607 6.426 15.141 1.00 15.48 H new ATOM 0 HG11 VAL A 19 29.011 6.410 12.744 1.00 29.06 H new ATOM 0 HG12 VAL A 19 27.787 7.273 13.705 1.00 29.06 H new ATOM 0 HG13 VAL A 19 28.969 8.190 12.740 1.00 29.06 H new ATOM 0 HG21 VAL A 19 31.418 6.480 13.427 1.00 20.67 H new ATOM 0 HG22 VAL A 19 31.379 8.259 13.447 1.00 20.67 H new ATOM 0 HG23 VAL A 19 31.903 7.364 14.893 1.00 20.67 H new ATOM 233 N PHE A 20 30.909 10.478 15.290 1.00 24.58 N ATOM 234 CA PHE A 20 31.468 11.711 14.760 1.00 40.34 C ATOM 235 C PHE A 20 32.847 11.477 14.169 1.00 40.37 C ATOM 236 O PHE A 20 33.073 11.708 12.981 1.00 66.02 O ATOM 237 CB PHE A 20 31.559 12.746 15.891 1.00 48.79 C ATOM 238 CG PHE A 20 31.912 12.076 17.211 1.00 35.75 C ATOM 239 CD1 PHE A 20 31.000 11.209 17.846 1.00 30.20 C ATOM 240 CD2 PHE A 20 33.150 12.339 17.814 1.00 40.95 C ATOM 241 CE1 PHE A 20 31.333 10.616 19.066 1.00 30.41 C ATOM 242 CE2 PHE A 20 33.477 11.740 19.036 1.00 45.84 C ATOM 243 CZ PHE A 20 32.571 10.879 19.661 1.00 40.81 C ATOM 0 H PHE A 20 31.310 10.192 16.183 1.00 24.58 H new ATOM 0 HA PHE A 20 30.818 12.077 13.966 1.00 40.34 H new ATOM 0 HB2 PHE A 20 32.312 13.494 15.645 1.00 48.79 H new ATOM 0 HB3 PHE A 20 30.608 13.270 15.987 1.00 48.79 H new ATOM 0 HD1 PHE A 20 30.043 11.003 17.389 1.00 30.20 H new ATOM 0 HD2 PHE A 20 33.852 13.005 17.335 1.00 40.95 H new ATOM 0 HE1 PHE A 20 30.632 9.953 19.551 1.00 30.41 H new ATOM 0 HE2 PHE A 20 34.432 11.944 19.497 1.00 45.84 H new ATOM 0 HZ PHE A 20 32.827 10.417 20.603 1.00 40.81 H new ATOM 253 N GLU A 21 33.778 11.057 15.016 1.00 41.31 N ATOM 254 CA GLU A 21 35.143 10.839 14.595 1.00 56.16 C ATOM 255 C GLU A 21 35.462 9.360 14.448 1.00 58.61 C ATOM 256 O GLU A 21 34.606 8.497 14.645 1.00201.19 O ATOM 257 CB GLU A 21 36.040 11.472 15.635 1.00 57.37 C ATOM 258 CG GLU A 21 35.957 10.693 16.950 1.00193.56 C ATOM 259 CD GLU A 21 36.664 11.472 18.055 1.00304.62 C ATOM 260 OE1 GLU A 21 36.577 11.055 19.198 1.00451.81 O ATOM 261 OE2 GLU A 21 37.284 12.476 17.741 1.00442.88 O1- ATOM 0 H GLU A 21 33.605 10.862 16.002 1.00 41.31 H new ATOM 0 HA GLU A 21 35.300 11.288 13.614 1.00 56.16 H new ATOM 0 HB2 GLU A 21 37.069 11.487 15.277 1.00 57.37 H new ATOM 0 HB3 GLU A 21 35.744 12.508 15.799 1.00 57.37 H new ATOM 0 HG2 GLU A 21 34.914 10.526 17.220 1.00193.56 H new ATOM 0 HG3 GLU A 21 36.417 9.712 16.832 1.00193.56 H new ATOM 268 N GLY A 22 36.707 9.088 14.089 1.00 86.70 N ATOM 269 CA GLY A 22 37.172 7.713 13.893 1.00104.66 C ATOM 270 C GLY A 22 37.805 7.154 15.163 1.00 71.50 C ATOM 271 O GLY A 22 38.088 5.959 15.253 1.00 89.87 O ATOM 0 H GLY A 22 37.419 9.799 13.926 1.00 86.70 H new ATOM 0 HA2 GLY A 22 36.334 7.083 13.594 1.00104.66 H new ATOM 0 HA3 GLY A 22 37.898 7.685 13.080 1.00104.66 H new ATOM 275 N ASP A 23 38.029 8.024 16.139 1.00 44.68 N ATOM 276 CA ASP A 23 38.634 7.608 17.398 1.00 43.33 C ATOM 277 C ASP A 23 37.770 6.564 18.096 1.00 37.55 C ATOM 278 O ASP A 23 38.278 5.565 18.608 1.00 61.37 O ATOM 279 CB ASP A 23 38.807 8.818 18.313 1.00 40.74 C ATOM 280 CG ASP A 23 39.589 8.421 19.561 1.00141.86 C ATOM 281 OD1 ASP A 23 39.968 9.309 20.307 1.00328.18 O ATOM 282 OD2 ASP A 23 39.799 7.235 19.754 1.00304.58 O1- ATOM 0 H ASP A 23 37.802 9.017 16.084 1.00 44.68 H new ATOM 0 HA ASP A 23 39.607 7.168 17.181 1.00 43.33 H new ATOM 0 HB2 ASP A 23 39.331 9.613 17.783 1.00 40.74 H new ATOM 0 HB3 ASP A 23 37.831 9.213 18.596 1.00 40.74 H new ATOM 287 N MET A 24 36.468 6.806 18.116 1.00 23.24 N ATOM 288 CA MET A 24 35.537 5.882 18.759 1.00 32.50 C ATOM 289 C MET A 24 34.117 6.093 18.245 1.00 25.13 C ATOM 290 O MET A 24 33.832 7.074 17.559 1.00 54.40 O ATOM 291 CB MET A 24 35.572 6.082 20.276 1.00 47.36 C ATOM 292 CG MET A 24 35.140 7.510 20.617 1.00151.73 C ATOM 293 SD MET A 24 35.317 7.783 22.398 1.00209.23 S ATOM 294 CE MET A 24 34.729 9.494 22.427 1.00243.29 C ATOM 0 H MET A 24 36.031 7.628 17.698 1.00 23.24 H new ATOM 0 HA MET A 24 35.843 4.864 18.517 1.00 32.50 H new ATOM 0 HB2 MET A 24 34.910 5.365 20.763 1.00 47.36 H new ATOM 0 HB3 MET A 24 36.577 5.895 20.654 1.00 47.36 H new ATOM 0 HG2 MET A 24 35.748 8.227 20.066 1.00151.73 H new ATOM 0 HG3 MET A 24 34.105 7.671 20.314 1.00151.73 H new ATOM 0 HE1 MET A 24 35.060 9.977 23.347 1.00243.29 H new ATOM 0 HE2 MET A 24 35.133 10.032 21.569 1.00243.29 H new ATOM 0 HE3 MET A 24 33.640 9.505 22.383 1.00243.29 H new ATOM 304 N VAL A 25 33.227 5.159 18.584 1.00 22.44 N ATOM 305 CA VAL A 25 31.824 5.229 18.162 1.00 15.37 C ATOM 306 C VAL A 25 30.905 5.324 19.374 1.00 17.47 C ATOM 307 O VAL A 25 31.164 4.723 20.416 1.00 29.52 O ATOM 308 CB VAL A 25 31.462 3.993 17.334 1.00 23.36 C ATOM 309 CG1 VAL A 25 29.945 3.974 17.059 1.00 58.39 C ATOM 310 CG2 VAL A 25 32.227 4.035 16.007 1.00 55.25 C ATOM 0 H VAL A 25 33.452 4.342 19.151 1.00 22.44 H new ATOM 0 HA VAL A 25 31.692 6.122 17.551 1.00 15.37 H new ATOM 0 HB VAL A 25 31.734 3.093 17.885 1.00 23.36 H new ATOM 0 HG11 VAL A 25 29.693 3.092 16.470 1.00 58.39 H new ATOM 0 HG12 VAL A 25 29.404 3.945 18.005 1.00 58.39 H new ATOM 0 HG13 VAL A 25 29.664 4.871 16.508 1.00 58.39 H new ATOM 0 HG21 VAL A 25 31.973 3.157 15.413 1.00 55.25 H new ATOM 0 HG22 VAL A 25 31.954 4.936 15.458 1.00 55.25 H new ATOM 0 HG23 VAL A 25 33.299 4.042 16.205 1.00 55.25 H new ATOM 320 N THR A 26 29.835 6.101 19.224 1.00 13.60 N ATOM 321 CA THR A 26 28.866 6.308 20.300 1.00 21.19 C ATOM 322 C THR A 26 27.480 5.805 19.897 1.00 16.55 C ATOM 323 O THR A 26 27.030 6.026 18.772 1.00 11.43 O ATOM 324 CB THR A 26 28.792 7.797 20.617 1.00 27.07 C ATOM 325 OG1 THR A 26 30.068 8.245 21.054 1.00 34.75 O ATOM 326 CG2 THR A 26 27.757 8.043 21.715 1.00 44.39 C ATOM 0 H THR A 26 29.615 6.601 18.362 1.00 13.60 H new ATOM 0 HA THR A 26 29.190 5.747 21.177 1.00 21.19 H new ATOM 0 HB THR A 26 28.497 8.345 19.722 1.00 27.07 H new ATOM 0 HG1 THR A 26 29.991 9.156 21.408 1.00 34.75 H new ATOM 0 HG21 THR A 26 27.709 9.109 21.937 1.00 44.39 H new ATOM 0 HG22 THR A 26 26.780 7.698 21.378 1.00 44.39 H new ATOM 0 HG23 THR A 26 28.044 7.498 22.614 1.00 44.39 H new ATOM 334 N ARG A 27 26.805 5.130 20.827 1.00 22.38 N ATOM 335 CA ARG A 27 25.465 4.595 20.572 1.00 20.21 C ATOM 336 C ARG A 27 24.631 4.635 21.851 1.00 16.96 C ATOM 337 O ARG A 27 25.175 4.745 22.949 1.00 20.06 O ATOM 338 CB ARG A 27 25.568 3.155 20.065 1.00 22.14 C ATOM 339 CG ARG A 27 26.139 2.261 21.169 1.00124.30 C ATOM 340 CD ARG A 27 26.465 0.882 20.592 1.00109.38 C ATOM 341 NE ARG A 27 26.995 0.011 21.637 1.00227.73 N ATOM 342 CZ ARG A 27 27.504 -1.181 21.345 1.00426.12 C ATOM 343 NH1 ARG A 27 27.965 -1.943 22.297 1.00767.09 N1+ ATOM 344 NH2 ARG A 27 27.543 -1.587 20.105 1.00581.78 N ATOM 0 H ARG A 27 27.162 4.940 21.763 1.00 22.38 H new ATOM 0 HA ARG A 27 24.979 5.208 19.813 1.00 20.21 H new ATOM 0 HB2 ARG A 27 24.585 2.794 19.763 1.00 22.14 H new ATOM 0 HB3 ARG A 27 26.207 3.114 19.183 1.00 22.14 H new ATOM 0 HG2 ARG A 27 27.038 2.713 21.589 1.00124.30 H new ATOM 0 HG3 ARG A 27 25.420 2.166 21.983 1.00124.30 H new ATOM 0 HD2 ARG A 27 25.568 0.439 20.160 1.00109.38 H new ATOM 0 HD3 ARG A 27 27.192 0.980 19.786 1.00109.38 H new ATOM 0 HE ARG A 27 26.974 0.323 22.608 1.00227.73 H new ATOM 0 HH11 ARG A 27 27.935 -1.624 23.265 1.00767.09 H new ATOM 0 HH12 ARG A 27 28.356 -2.858 22.074 1.00767.09 H new ATOM 0 HH21 ARG A 27 27.183 -0.989 19.361 1.00581.78 H new ATOM 0 HH22 ARG A 27 27.934 -2.502 19.880 1.00581.78 H new ATOM 358 N SER A 28 23.307 4.549 21.707 1.00 14.60 N ATOM 359 CA SER A 28 22.419 4.582 22.869 1.00 14.92 C ATOM 360 C SER A 28 21.131 3.815 22.590 1.00 12.12 C ATOM 361 O SER A 28 20.795 3.543 21.438 1.00 13.41 O ATOM 362 CB SER A 28 22.080 6.031 23.222 1.00 23.26 C ATOM 363 OG SER A 28 21.310 6.602 22.173 1.00146.32 O ATOM 0 H SER A 28 22.831 4.457 20.809 1.00 14.60 H new ATOM 0 HA SER A 28 22.934 4.109 23.706 1.00 14.92 H new ATOM 0 HB2 SER A 28 21.524 6.069 24.159 1.00 23.26 H new ATOM 0 HB3 SER A 28 22.995 6.605 23.371 1.00 23.26 H new ATOM 0 HG SER A 28 21.357 7.579 22.227 1.00146.32 H new ATOM 369 N CYS A 29 20.412 3.472 23.655 1.00 10.48 N ATOM 370 CA CYS A 29 19.160 2.740 23.517 1.00 9.97 C ATOM 371 C CYS A 29 18.411 2.729 24.848 1.00 11.60 C ATOM 372 O CYS A 29 18.987 2.429 25.894 1.00 15.64 O ATOM 373 CB CYS A 29 19.439 1.303 23.050 1.00 9.52 C ATOM 374 SG CYS A 29 18.027 0.685 22.122 1.00 10.40 S ATOM 0 H CYS A 29 20.674 3.688 24.617 1.00 10.48 H new ATOM 0 HA CYS A 29 18.539 3.236 22.771 1.00 9.97 H new ATOM 0 HB2 CYS A 29 20.334 1.279 22.428 1.00 9.52 H new ATOM 0 HB3 CYS A 29 19.631 0.661 23.910 1.00 9.52 H new ATOM 379 N GLU A 30 17.128 3.066 24.801 1.00 13.52 N ATOM 380 CA GLU A 30 16.311 3.100 26.008 1.00 17.41 C ATOM 381 C GLU A 30 15.895 1.699 26.433 1.00 10.81 C ATOM 382 O GLU A 30 15.803 0.788 25.610 1.00 23.22 O ATOM 383 CB GLU A 30 15.057 3.938 25.768 1.00 37.83 C ATOM 384 CG GLU A 30 15.457 5.371 25.430 1.00108.13 C ATOM 385 CD GLU A 30 16.042 6.049 26.665 1.00240.52 C ATOM 386 OE1 GLU A 30 15.900 5.496 27.744 1.00422.56 O ATOM 387 OE2 GLU A 30 16.623 7.112 26.516 1.00410.81 O1- ATOM 0 H GLU A 30 16.633 3.318 23.946 1.00 13.52 H new ATOM 0 HA GLU A 30 16.912 3.544 26.802 1.00 17.41 H new ATOM 0 HB2 GLU A 30 14.472 3.511 24.953 1.00 37.83 H new ATOM 0 HB3 GLU A 30 14.424 3.926 26.655 1.00 37.83 H new ATOM 0 HG2 GLU A 30 16.188 5.373 24.622 1.00108.13 H new ATOM 0 HG3 GLU A 30 14.589 5.927 25.076 1.00108.13 H new ATOM 394 N LYS A 31 15.628 1.543 27.727 1.00 11.96 N ATOM 395 CA LYS A 31 15.196 0.259 28.278 1.00 11.40 C ATOM 396 C LYS A 31 13.840 0.422 28.945 1.00 10.99 C ATOM 397 O LYS A 31 13.587 1.413 29.630 1.00 12.86 O ATOM 398 CB LYS A 31 16.205 -0.242 29.309 1.00 21.40 C ATOM 399 CG LYS A 31 17.563 -0.453 28.640 1.00 57.81 C ATOM 400 CD LYS A 31 18.563 -0.981 29.668 1.00115.52 C ATOM 401 CE LYS A 31 19.917 -1.211 28.993 1.00250.23 C ATOM 402 NZ LYS A 31 20.447 0.089 28.492 1.00462.10 N1+ ATOM 0 H LYS A 31 15.703 2.291 28.416 1.00 11.96 H new ATOM 0 HA LYS A 31 15.126 -0.465 27.466 1.00 11.40 H new ATOM 0 HB2 LYS A 31 16.297 0.478 30.122 1.00 21.40 H new ATOM 0 HB3 LYS A 31 15.856 -1.176 29.749 1.00 21.40 H new ATOM 0 HG2 LYS A 31 17.468 -1.158 27.815 1.00 57.81 H new ATOM 0 HG3 LYS A 31 17.922 0.486 28.217 1.00 57.81 H new ATOM 0 HD2 LYS A 31 18.669 -0.269 30.486 1.00115.52 H new ATOM 0 HD3 LYS A 31 18.198 -1.912 30.101 1.00115.52 H new ATOM 0 HE2 LYS A 31 20.618 -1.654 29.701 1.00250.23 H new ATOM 0 HE3 LYS A 31 19.810 -1.915 28.168 1.00250.23 H new ATOM 0 HZ1 LYS A 31 21.474 0.012 28.347 1.00462.10 H new ATOM 0 HZ2 LYS A 31 19.987 0.327 27.590 1.00462.10 H new ATOM 0 HZ3 LYS A 31 20.251 0.836 29.189 1.00462.10 H new ATOM 416 N THR A 32 12.968 -0.553 28.740 1.00 15.51 N ATOM 417 CA THR A 32 11.633 -0.505 29.325 1.00 22.44 C ATOM 418 C THR A 32 11.673 -0.933 30.789 1.00 26.60 C ATOM 419 O THR A 32 12.120 -2.033 31.114 1.00 57.43 O ATOM 420 CB THR A 32 10.687 -1.420 28.548 1.00 56.28 C ATOM 421 OG1 THR A 32 10.587 -0.962 27.206 1.00111.17 O ATOM 422 CG2 THR A 32 9.305 -1.404 29.200 1.00102.70 C ATOM 0 H THR A 32 13.157 -1.383 28.177 1.00 15.51 H new ATOM 0 HA THR A 32 11.270 0.521 29.269 1.00 22.44 H new ATOM 0 HB THR A 32 11.076 -2.438 28.558 1.00 56.28 H new ATOM 0 HG1 THR A 32 9.949 -0.219 27.160 1.00111.17 H new ATOM 0 HG21 THR A 32 8.633 -2.057 28.644 1.00102.70 H new ATOM 0 HG22 THR A 32 9.384 -1.756 30.229 1.00102.70 H new ATOM 0 HG23 THR A 32 8.911 -0.388 29.193 1.00102.70 H new ATOM 430 N THR A 33 11.198 -0.054 31.665 1.00 22.47 N ATOM 431 CA THR A 33 11.176 -0.341 33.095 1.00 41.60 C ATOM 432 C THR A 33 10.098 0.457 33.777 1.00 38.03 C ATOM 433 O THR A 33 10.332 1.555 34.280 1.00 52.73 O ATOM 434 CB THR A 33 12.531 -0.025 33.730 1.00 63.25 C ATOM 435 OG1 THR A 33 12.921 1.294 33.378 1.00 96.20 O ATOM 436 CG2 THR A 33 13.583 -1.020 33.233 1.00121.65 C ATOM 0 H THR A 33 10.824 0.860 31.411 1.00 22.47 H new ATOM 0 HA THR A 33 10.966 -1.403 33.222 1.00 41.60 H new ATOM 0 HB THR A 33 12.448 -0.105 34.814 1.00 63.25 H new ATOM 0 HG1 THR A 33 12.223 1.925 33.651 1.00 96.20 H new ATOM 0 HG21 THR A 33 14.546 -0.790 33.689 1.00121.65 H new ATOM 0 HG22 THR A 33 13.285 -2.032 33.507 1.00121.65 H new ATOM 0 HG23 THR A 33 13.668 -0.948 32.149 1.00121.65 H new ATOM 444 N GLY A 34 8.911 -0.125 33.806 1.00 40.93 N ATOM 445 CA GLY A 34 7.795 0.519 34.447 1.00 45.59 C ATOM 446 C GLY A 34 7.291 1.697 33.619 1.00 40.97 C ATOM 447 O GLY A 34 6.096 1.807 33.341 1.00 82.17 O ATOM 0 H GLY A 34 8.704 -1.035 33.395 1.00 40.93 H new ATOM 0 HA2 GLY A 34 6.989 -0.201 34.590 1.00 45.59 H new ATOM 0 HA3 GLY A 34 8.091 0.866 35.437 1.00 45.59 H new ATOM 451 N ASN A 35 8.213 2.575 33.223 1.00 32.51 N ATOM 452 CA ASN A 35 7.866 3.748 32.416 1.00 33.20 C ATOM 453 C ASN A 35 8.811 3.872 31.225 1.00 23.17 C ATOM 454 O ASN A 35 10.021 3.690 31.360 1.00 27.01 O ATOM 455 CB ASN A 35 7.958 5.012 33.272 1.00 54.51 C ATOM 456 CG ASN A 35 6.993 4.917 34.448 1.00 80.73 C ATOM 457 OD1 ASN A 35 5.851 4.488 34.283 1.00117.80 O ATOM 458 ND2 ASN A 35 7.386 5.294 35.633 1.00220.46 N ATOM 0 H ASN A 35 9.205 2.497 33.447 1.00 32.51 H new ATOM 0 HA ASN A 35 6.847 3.629 32.049 1.00 33.20 H new ATOM 0 HB2 ASN A 35 8.977 5.141 33.637 1.00 54.51 H new ATOM 0 HB3 ASN A 35 7.723 5.888 32.668 1.00 54.51 H new ATOM 0 HD21 ASN A 35 6.747 5.234 36.425 1.00220.46 H new ATOM 0 HD22 ASN A 35 8.333 5.649 35.767 1.00220.46 H new ATOM 465 N PHE A 36 8.249 4.175 30.061 1.00 35.72 N ATOM 466 CA PHE A 36 9.036 4.318 28.848 1.00 33.41 C ATOM 467 C PHE A 36 9.629 5.722 28.758 1.00 28.51 C ATOM 468 O PHE A 36 9.049 6.682 29.267 1.00 45.23 O ATOM 469 CB PHE A 36 8.137 4.062 27.644 1.00 67.53 C ATOM 470 CG PHE A 36 7.604 2.650 27.708 1.00 86.71 C ATOM 471 CD1 PHE A 36 6.406 2.388 28.383 1.00106.51 C ATOM 472 CD2 PHE A 36 8.303 1.603 27.092 1.00 99.48 C ATOM 473 CE1 PHE A 36 5.904 1.083 28.440 1.00134.48 C ATOM 474 CE2 PHE A 36 7.801 0.298 27.151 1.00134.27 C ATOM 475 CZ PHE A 36 6.603 0.038 27.823 1.00149.48 C ATOM 0 H PHE A 36 7.248 4.326 29.934 1.00 35.72 H new ATOM 0 HA PHE A 36 9.855 3.598 28.863 1.00 33.41 H new ATOM 0 HB2 PHE A 36 7.312 4.774 27.634 1.00 67.53 H new ATOM 0 HB3 PHE A 36 8.696 4.210 26.720 1.00 67.53 H new ATOM 0 HD1 PHE A 36 5.868 3.194 28.860 1.00106.51 H new ATOM 0 HD2 PHE A 36 9.228 1.803 26.572 1.00 99.48 H new ATOM 0 HE1 PHE A 36 4.979 0.882 28.959 1.00134.48 H new ATOM 0 HE2 PHE A 36 8.340 -0.509 26.677 1.00134.27 H new ATOM 0 HZ PHE A 36 6.216 -0.969 27.866 1.00149.48 H new ATOM 485 N THR A 37 10.788 5.839 28.108 1.00 20.06 N ATOM 486 CA THR A 37 11.461 7.128 27.955 1.00 27.18 C ATOM 487 C THR A 37 11.770 7.392 26.486 1.00 41.87 C ATOM 488 O THR A 37 11.007 7.009 25.600 1.00169.86 O ATOM 489 CB THR A 37 12.762 7.134 28.759 1.00 26.52 C ATOM 490 OG1 THR A 37 13.694 6.250 28.153 1.00 81.95 O ATOM 491 CG2 THR A 37 12.481 6.680 30.191 1.00 75.69 C ATOM 0 H THR A 37 11.280 5.055 27.679 1.00 20.06 H new ATOM 0 HA THR A 37 10.801 7.912 28.326 1.00 27.18 H new ATOM 0 HB THR A 37 13.175 8.142 28.776 1.00 26.52 H new ATOM 0 HG1 THR A 37 14.548 6.297 28.632 1.00 81.95 H new ATOM 0 HG21 THR A 37 13.409 6.685 30.763 1.00 75.69 H new ATOM 0 HG22 THR A 37 11.766 7.360 30.654 1.00 75.69 H new ATOM 0 HG23 THR A 37 12.068 5.671 30.178 1.00 75.69 H new ATOM 499 N GLU A 38 12.895 8.054 26.239 1.00 26.53 N ATOM 500 CA GLU A 38 13.307 8.378 24.873 1.00 30.29 C ATOM 501 C GLU A 38 14.830 8.471 24.786 1.00 25.39 C ATOM 502 O GLU A 38 15.482 9.012 25.679 1.00 51.60 O ATOM 503 CB GLU A 38 12.677 9.709 24.445 1.00 54.82 C ATOM 504 CG GLU A 38 13.043 10.029 22.989 1.00165.84 C ATOM 505 CD GLU A 38 12.475 8.965 22.056 1.00292.92 C ATOM 506 OE1 GLU A 38 11.545 8.286 22.459 1.00414.19 O ATOM 507 OE2 GLU A 38 12.979 8.844 20.951 1.00537.65 O1- ATOM 0 H GLU A 38 13.538 8.377 26.962 1.00 26.53 H new ATOM 0 HA GLU A 38 12.967 7.587 24.205 1.00 30.29 H new ATOM 0 HB2 GLU A 38 11.593 9.657 24.552 1.00 54.82 H new ATOM 0 HB3 GLU A 38 13.023 10.510 25.098 1.00 54.82 H new ATOM 0 HG2 GLU A 38 12.652 11.009 22.715 1.00165.84 H new ATOM 0 HG3 GLU A 38 14.127 10.077 22.881 1.00165.84 H new ATOM 514 N CYS A 39 15.389 7.938 23.700 1.00 15.84 N ATOM 515 CA CYS A 39 16.834 7.965 23.500 1.00 14.30 C ATOM 516 C CYS A 39 17.347 9.410 23.545 1.00 22.31 C ATOM 517 O CYS A 39 16.615 10.338 23.203 1.00 32.92 O ATOM 518 CB CYS A 39 17.173 7.328 22.148 1.00 18.08 C ATOM 519 SG CYS A 39 15.981 7.889 20.906 1.00 17.41 S ATOM 0 H CYS A 39 14.866 7.485 22.951 1.00 15.84 H new ATOM 0 HA CYS A 39 17.318 7.400 24.297 1.00 14.30 H new ATOM 0 HB2 CYS A 39 18.184 7.602 21.848 1.00 18.08 H new ATOM 0 HB3 CYS A 39 17.147 6.241 22.228 1.00 18.08 H new ATOM 524 N PRO A 40 18.577 9.625 23.960 1.00 27.27 N ATOM 525 CA PRO A 40 19.165 10.994 24.047 1.00 47.66 C ATOM 526 C PRO A 40 19.537 11.550 22.673 1.00 71.54 C ATOM 527 O PRO A 40 19.743 10.802 21.720 1.00 87.70 O ATOM 528 CB PRO A 40 20.407 10.790 24.920 1.00 53.85 C ATOM 529 CG PRO A 40 20.838 9.395 24.623 1.00 46.04 C ATOM 530 CD PRO A 40 19.549 8.600 24.391 1.00 25.70 C ATOM 0 HA PRO A 40 18.465 11.722 24.458 1.00 47.66 H new ATOM 0 HB2 PRO A 40 21.189 11.509 24.675 1.00 53.85 H new ATOM 0 HB3 PRO A 40 20.176 10.919 25.977 1.00 53.85 H new ATOM 0 HG2 PRO A 40 21.481 9.363 23.743 1.00 46.04 H new ATOM 0 HG3 PRO A 40 21.411 8.978 25.451 1.00 46.04 H new ATOM 0 HD2 PRO A 40 19.684 7.832 23.630 1.00 25.70 H new ATOM 0 HD3 PRO A 40 19.221 8.095 25.300 1.00 25.70 H new ATOM 538 N GLY A 41 19.625 12.873 22.594 1.00105.24 N ATOM 539 CA GLY A 41 19.981 13.547 21.346 1.00147.55 C ATOM 540 C GLY A 41 21.480 13.822 21.291 1.00161.74 C ATOM 541 O GLY A 41 22.259 12.973 20.858 1.00244.37 O ATOM 0 H GLY A 41 19.455 13.502 23.379 1.00105.24 H new ATOM 0 HA2 GLY A 41 19.688 12.929 20.497 1.00147.55 H new ATOM 0 HA3 GLY A 41 19.431 14.484 21.263 1.00147.55 H new ATOM 545 N LEU A 42 21.878 15.012 21.733 1.00162.48 N ATOM 546 CA LEU A 42 23.289 15.387 21.730 1.00191.48 C ATOM 547 C LEU A 42 23.993 14.802 22.952 1.00166.66 C ATOM 548 O LEU A 42 23.468 14.847 24.064 1.00251.38 O ATOM 549 CB LEU A 42 23.427 16.911 21.746 1.00307.99 C ATOM 550 CG LEU A 42 22.686 17.519 20.547 1.00452.28 C ATOM 551 CD1 LEU A 42 22.771 19.046 20.630 1.00681.24 C ATOM 552 CD2 LEU A 42 23.322 17.037 19.231 1.00527.46 C ATOM 0 H LEU A 42 21.249 15.728 22.095 1.00162.48 H new ATOM 0 HA LEU A 42 23.751 14.991 20.826 1.00191.48 H new ATOM 0 HB2 LEU A 42 23.022 17.311 22.675 1.00307.99 H new ATOM 0 HB3 LEU A 42 24.480 17.189 21.712 1.00307.99 H new ATOM 0 HG LEU A 42 21.643 17.204 20.569 1.00452.28 H new ATOM 0 HD11 LEU A 42 22.247 19.486 19.782 1.00681.24 H new ATOM 0 HD12 LEU A 42 22.310 19.386 21.557 1.00681.24 H new ATOM 0 HD13 LEU A 42 23.816 19.354 20.610 1.00681.24 H new ATOM 0 HD21 LEU A 42 22.788 17.475 18.387 1.00527.46 H new ATOM 0 HD22 LEU A 42 24.367 17.344 19.198 1.00527.46 H new ATOM 0 HD23 LEU A 42 23.262 15.950 19.174 1.00527.46 H new