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= -0.041 K(o=-0.041,f=-1.8!) USER MOD Single : A 15 CYS SG : rot 82:sc= -0.508 USER MOD Single : A 18 THR OG1 : rot 23:sc= -3.38! USER MOD Single : A 24 MET CE :methyl 158:sc= -0.0555 (180deg=-0.71) USER MOD Single : A 26 THR OG1 : rot -170:sc= -0.0547 USER MOD Single : A 28 SER OG : rot 130:sc= -0.505 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 50 N GLU A 5 17.616 -0.381 13.226 1.00 41.67 N ATOM 51 CA GLU A 5 16.256 0.138 13.182 1.00 41.21 C ATOM 52 C GLU A 5 15.992 1.042 14.383 1.00 41.92 C ATOM 53 O GLU A 5 16.724 1.004 15.372 1.00 74.72 O ATOM 54 CB GLU A 5 15.266 -1.023 13.172 1.00 49.24 C ATOM 55 CG GLU A 5 15.489 -1.874 14.414 1.00 55.48 C ATOM 56 CD GLU A 5 14.697 -3.173 14.309 1.00 92.06 C ATOM 57 OE1 GLU A 5 14.024 -3.355 13.309 1.00206.49 O ATOM 58 OE2 GLU A 5 14.776 -3.968 15.233 1.00197.24 O1- ATOM 0 HA GLU A 5 16.130 0.727 12.273 1.00 41.21 H new ATOM 0 HB2 GLU A 5 14.243 -0.646 13.152 1.00 49.24 H new ATOM 0 HB3 GLU A 5 15.401 -1.625 12.274 1.00 49.24 H new ATOM 0 HG2 GLU A 5 16.550 -2.094 14.527 1.00 55.48 H new ATOM 0 HG3 GLU A 5 15.181 -1.322 15.302 1.00 55.48 H new ATOM 65 N ASN A 6 14.950 1.859 14.288 1.00 50.73 N ATOM 66 CA ASN A 6 14.608 2.776 15.371 1.00 71.04 C ATOM 67 C ASN A 6 14.279 2.014 16.651 1.00 65.17 C ATOM 68 O ASN A 6 14.663 2.428 17.746 1.00 94.86 O ATOM 69 CB ASN A 6 13.409 3.635 14.966 1.00 94.83 C ATOM 70 CG ASN A 6 13.823 4.641 13.897 1.00160.94 C ATOM 71 OD1 ASN A 6 15.008 4.945 13.758 1.00219.73 O ATOM 72 ND2 ASN A 6 12.914 5.176 13.130 1.00244.88 N ATOM 0 H ASN A 6 14.331 1.906 13.479 1.00 50.73 H new ATOM 0 HA ASN A 6 15.471 3.414 15.560 1.00 71.04 H new ATOM 0 HB2 ASN A 6 12.608 3.000 14.588 1.00 94.83 H new ATOM 0 HB3 ASN A 6 13.016 4.159 15.837 1.00 94.83 H new ATOM 0 HD21 ASN A 6 13.184 5.849 12.412 1.00244.88 H new ATOM 0 HD22 ASN A 6 11.933 4.922 13.248 1.00244.88 H new ATOM 79 N GLY A 7 13.561 0.901 16.509 1.00 51.80 N ATOM 80 CA GLY A 7 13.177 0.081 17.663 1.00 71.47 C ATOM 81 C GLY A 7 14.029 -1.177 17.745 1.00 41.04 C ATOM 82 O GLY A 7 13.509 -2.285 17.879 1.00 44.54 O ATOM 0 H GLY A 7 13.233 0.545 15.611 1.00 51.80 H new ATOM 0 HA2 GLY A 7 13.289 0.661 18.579 1.00 71.47 H new ATOM 0 HA3 GLY A 7 12.125 -0.192 17.585 1.00 71.47 H new ATOM 86 N ASP A 8 15.339 -1.001 17.661 1.00 27.00 N ATOM 87 CA ASP A 8 16.255 -2.134 17.721 1.00 14.15 C ATOM 88 C ASP A 8 16.122 -2.859 19.052 1.00 9.37 C ATOM 89 O ASP A 8 15.970 -4.081 19.094 1.00 14.61 O ATOM 90 CB ASP A 8 17.695 -1.653 17.549 1.00 15.06 C ATOM 91 CG ASP A 8 18.619 -2.849 17.337 1.00 21.22 C ATOM 92 OD1 ASP A 8 19.799 -2.717 17.615 1.00119.56 O ATOM 93 OD2 ASP A 8 18.131 -3.877 16.900 1.00133.27 O1- ATOM 0 H ASP A 8 15.791 -0.093 17.552 1.00 27.00 H new ATOM 0 HA ASP A 8 16.001 -2.822 16.915 1.00 14.15 H new ATOM 0 HB2 ASP A 8 17.762 -0.975 16.698 1.00 15.06 H new ATOM 0 HB3 ASP A 8 18.008 -1.092 18.429 1.00 15.06 H new ATOM 98 N CYS A 9 16.174 -2.099 20.136 1.00 5.93 N ATOM 99 CA CYS A 9 16.051 -2.679 21.465 1.00 7.54 C ATOM 100 C CYS A 9 14.666 -3.285 21.646 1.00 14.60 C ATOM 101 O CYS A 9 14.511 -4.371 22.203 1.00 25.78 O ATOM 102 CB CYS A 9 16.284 -1.610 22.524 1.00 6.63 C ATOM 103 SG CYS A 9 18.020 -1.140 22.488 1.00 10.91 S ATOM 0 H CYS A 9 16.300 -1.087 20.122 1.00 5.93 H new ATOM 0 HA CYS A 9 16.801 -3.463 21.575 1.00 7.54 H new ATOM 0 HB2 CYS A 9 15.653 -0.742 22.332 1.00 6.63 H new ATOM 0 HB3 CYS A 9 16.014 -1.988 23.510 1.00 6.63 H new ATOM 108 N ALA A 10 13.665 -2.562 21.158 1.00 16.26 N ATOM 109 CA ALA A 10 12.279 -3.006 21.244 1.00 32.04 C ATOM 110 C ALA A 10 11.387 -2.086 20.414 1.00 45.47 C ATOM 111 O ALA A 10 11.819 -1.018 19.980 1.00119.04 O ATOM 112 CB ALA A 10 11.814 -3.013 22.705 1.00 30.10 C ATOM 0 H ALA A 10 13.789 -1.661 20.696 1.00 16.26 H new ATOM 0 HA ALA A 10 12.208 -4.020 20.850 1.00 32.04 H new ATOM 0 HB1 ALA A 10 10.777 -3.346 22.755 1.00 30.10 H new ATOM 0 HB2 ALA A 10 12.442 -3.691 23.283 1.00 30.10 H new ATOM 0 HB3 ALA A 10 11.892 -2.007 23.116 1.00 30.10 H new ATOM 118 N ALA A 11 10.148 -2.503 20.192 1.00 30.62 N ATOM 119 CA ALA A 11 9.216 -1.702 19.404 1.00 35.24 C ATOM 120 C ALA A 11 8.969 -0.345 20.061 1.00 22.78 C ATOM 121 O ALA A 11 8.908 0.680 19.380 1.00 53.33 O ATOM 122 CB ALA A 11 7.888 -2.446 19.255 1.00 60.49 C ATOM 0 H ALA A 11 9.766 -3.382 20.541 1.00 30.62 H new ATOM 0 HA ALA A 11 9.657 -1.536 18.421 1.00 35.24 H new ATOM 0 HB1 ALA A 11 7.197 -1.843 18.666 1.00 60.49 H new ATOM 0 HB2 ALA A 11 8.059 -3.398 18.752 1.00 60.49 H new ATOM 0 HB3 ALA A 11 7.461 -2.628 20.241 1.00 60.49 H new ATOM 128 N ASP A 12 8.820 -0.341 21.383 1.00 18.98 N ATOM 129 CA ASP A 12 8.570 0.898 22.118 1.00 31.05 C ATOM 130 C ASP A 12 9.875 1.624 22.439 1.00 22.98 C ATOM 131 O ASP A 12 9.908 2.853 22.524 1.00 37.14 O ATOM 132 CB ASP A 12 7.827 0.590 23.418 1.00 48.35 C ATOM 133 CG ASP A 12 6.409 0.120 23.111 1.00104.83 C ATOM 134 OD1 ASP A 12 5.974 0.313 21.987 1.00258.73 O ATOM 135 OD2 ASP A 12 5.779 -0.425 24.002 1.00213.46 O1- ATOM 0 H ASP A 12 8.867 -1.177 21.966 1.00 18.98 H new ATOM 0 HA ASP A 12 7.961 1.546 21.488 1.00 31.05 H new ATOM 0 HB2 ASP A 12 8.360 -0.178 23.978 1.00 48.35 H new ATOM 0 HB3 ASP A 12 7.796 1.479 24.048 1.00 48.35 H new ATOM 140 N GLU A 13 10.944 0.859 22.625 1.00 17.60 N ATOM 141 CA GLU A 13 12.244 1.441 22.946 1.00 12.01 C ATOM 142 C GLU A 13 12.871 2.090 21.716 1.00 10.07 C ATOM 143 O GLU A 13 12.510 1.771 20.582 1.00 12.81 O ATOM 144 CB GLU A 13 13.171 0.355 23.497 1.00 11.74 C ATOM 145 CG GLU A 13 12.598 -0.170 24.816 1.00 13.49 C ATOM 146 CD GLU A 13 13.349 -1.422 25.255 1.00142.36 C ATOM 147 OE1 GLU A 13 14.566 -1.409 25.197 1.00339.06 O ATOM 148 OE2 GLU A 13 12.695 -2.374 25.644 1.00335.28 O1- ATOM 0 H GLU A 13 10.938 -0.159 22.560 1.00 17.60 H new ATOM 0 HA GLU A 13 12.101 2.214 23.701 1.00 12.01 H new ATOM 0 HB2 GLU A 13 13.266 -0.459 22.778 1.00 11.74 H new ATOM 0 HB3 GLU A 13 14.171 0.759 23.656 1.00 11.74 H new ATOM 0 HG2 GLU A 13 12.675 0.598 25.586 1.00 13.49 H new ATOM 0 HG3 GLU A 13 11.538 -0.396 24.696 1.00 13.49 H new ATOM 155 N CYS A 14 13.806 3.013 21.948 1.00 9.12 N ATOM 156 CA CYS A 14 14.485 3.723 20.858 1.00 10.69 C ATOM 157 C CYS A 14 15.956 3.337 20.802 1.00 9.56 C ATOM 158 O CYS A 14 16.588 3.127 21.833 1.00 13.62 O ATOM 159 CB CYS A 14 14.370 5.231 21.071 1.00 13.96 C ATOM 160 SG CYS A 14 15.335 6.094 19.803 1.00 42.96 S ATOM 0 H CYS A 14 14.112 3.288 22.881 1.00 9.12 H new ATOM 0 HA CYS A 14 14.008 3.445 19.918 1.00 10.69 H new ATOM 0 HB2 CYS A 14 13.325 5.538 21.020 1.00 13.96 H new ATOM 0 HB3 CYS A 14 14.733 5.498 22.064 1.00 13.96 H new ATOM 165 N CYS A 15 16.496 3.258 19.588 1.00 9.60 N ATOM 166 CA CYS A 15 17.903 2.906 19.389 1.00 9.28 C ATOM 167 C CYS A 15 18.495 3.802 18.313 1.00 9.92 C ATOM 168 O CYS A 15 17.935 3.927 17.223 1.00 13.31 O ATOM 169 CB CYS A 15 18.023 1.441 18.960 1.00 12.90 C ATOM 170 SG CYS A 15 19.761 0.926 18.999 1.00 39.11 S ATOM 0 H CYS A 15 15.981 3.433 18.725 1.00 9.60 H new ATOM 0 HA CYS A 15 18.445 3.045 20.325 1.00 9.28 H new ATOM 0 HB2 CYS A 15 17.433 0.809 19.624 1.00 12.90 H new ATOM 0 HB3 CYS A 15 17.619 1.313 17.956 1.00 12.90 H new ATOM 0 HG CYS A 15 20.093 0.612 20.216 1.00 39.11 H new ATOM 175 N VAL A 16 19.624 4.434 18.619 1.00 9.56 N ATOM 176 CA VAL A 16 20.270 5.327 17.661 1.00 11.99 C ATOM 177 C VAL A 16 21.788 5.209 17.758 1.00 7.73 C ATOM 178 O VAL A 16 22.354 5.221 18.851 1.00 8.83 O ATOM 179 CB VAL A 16 19.837 6.768 17.940 1.00 18.37 C ATOM 180 CG1 VAL A 16 20.462 7.260 19.248 1.00 39.61 C ATOM 181 CG2 VAL A 16 20.282 7.665 16.786 1.00115.21 C ATOM 0 H VAL A 16 20.107 4.347 19.513 1.00 9.56 H new ATOM 0 HA VAL A 16 19.968 5.044 16.652 1.00 11.99 H new ATOM 0 HB VAL A 16 18.752 6.805 18.032 1.00 18.37 H new ATOM 0 HG11 VAL A 16 20.148 8.286 19.438 1.00 39.61 H new ATOM 0 HG12 VAL A 16 20.135 6.623 20.070 1.00 39.61 H new ATOM 0 HG13 VAL A 16 21.548 7.222 19.169 1.00 39.61 H new ATOM 0 HG21 VAL A 16 19.974 8.692 16.984 1.00115.21 H new ATOM 0 HG22 VAL A 16 21.367 7.624 16.690 1.00115.21 H new ATOM 0 HG23 VAL A 16 19.823 7.320 15.859 1.00115.21 H new ATOM 191 N ASP A 17 22.439 5.088 16.604 1.00 14.34 N ATOM 192 CA ASP A 17 23.894 4.959 16.559 1.00 11.90 C ATOM 193 C ASP A 17 24.555 6.326 16.401 1.00 13.15 C ATOM 194 O ASP A 17 24.302 7.041 15.432 1.00 25.96 O ATOM 195 CB ASP A 17 24.299 4.071 15.380 1.00 20.80 C ATOM 196 CG ASP A 17 23.695 2.681 15.542 1.00 28.72 C ATOM 197 OD1 ASP A 17 23.574 2.236 16.671 1.00135.42 O ATOM 198 OD2 ASP A 17 23.361 2.083 14.532 1.00114.17 O1- ATOM 0 H ASP A 17 21.985 5.077 15.691 1.00 14.34 H new ATOM 0 HA ASP A 17 24.225 4.511 17.496 1.00 11.90 H new ATOM 0 HB2 ASP A 17 23.960 4.517 14.445 1.00 20.80 H new ATOM 0 HB3 ASP A 17 25.385 4.000 15.324 1.00 20.80 H new ATOM 203 N THR A 18 25.418 6.671 17.354 1.00 11.55 N ATOM 204 CA THR A 18 26.138 7.945 17.316 1.00 17.10 C ATOM 205 C THR A 18 27.558 7.724 16.816 1.00 10.63 C ATOM 206 O THR A 18 28.046 6.596 16.794 1.00 6.49 O ATOM 207 CB THR A 18 26.185 8.572 18.711 1.00 28.52 C ATOM 208 OG1 THR A 18 26.547 7.582 19.659 1.00 26.49 O ATOM 209 CG2 THR A 18 24.817 9.150 19.067 1.00 45.38 C ATOM 0 H THR A 18 25.637 6.088 18.162 1.00 11.55 H new ATOM 0 HA THR A 18 25.613 8.619 16.639 1.00 17.10 H new ATOM 0 HB THR A 18 26.923 9.374 18.722 1.00 28.52 H new ATOM 0 HG1 THR A 18 27.027 6.856 19.207 1.00 26.49 H new ATOM 0 HG21 THR A 18 24.857 9.595 20.061 1.00 45.38 H new ATOM 0 HG22 THR A 18 24.544 9.914 18.339 1.00 45.38 H new ATOM 0 HG23 THR A 18 24.072 8.355 19.055 1.00 45.38 H new ATOM 217 N VAL A 19 28.215 8.815 16.435 1.00 16.32 N ATOM 218 CA VAL A 19 29.575 8.766 15.950 1.00 13.34 C ATOM 219 C VAL A 19 29.993 10.157 15.519 1.00 25.88 C ATOM 220 O VAL A 19 29.389 10.780 14.646 1.00 42.11 O ATOM 221 CB VAL A 19 29.731 7.782 14.792 1.00 15.48 C ATOM 222 CG1 VAL A 19 28.636 8.021 13.747 1.00 29.06 C ATOM 223 CG2 VAL A 19 31.110 7.981 14.147 1.00 20.67 C ATOM 0 H VAL A 19 27.814 9.753 16.457 1.00 16.32 H new ATOM 0 HA VAL A 19 30.218 8.415 16.757 1.00 13.34 H new ATOM 0 HB VAL A 19 29.642 6.763 15.169 1.00 15.48 H new ATOM 0 HG11 VAL A 19 28.756 7.314 12.926 1.00 29.06 H new ATOM 0 HG12 VAL A 19 27.658 7.880 14.206 1.00 29.06 H new ATOM 0 HG13 VAL A 19 28.714 9.039 13.364 1.00 29.06 H new ATOM 0 HG21 VAL A 19 31.229 7.282 13.319 1.00 20.67 H new ATOM 0 HG22 VAL A 19 31.194 9.002 13.774 1.00 20.67 H new ATOM 0 HG23 VAL A 19 31.888 7.801 14.889 1.00 20.67 H new ATOM 233 N PHE A 20 31.019 10.626 16.178 1.00 24.58 N ATOM 234 CA PHE A 20 31.566 11.951 15.945 1.00 40.34 C ATOM 235 C PHE A 20 32.738 11.908 14.968 1.00 40.37 C ATOM 236 O PHE A 20 32.560 11.972 13.751 1.00 66.02 O ATOM 237 CB PHE A 20 32.023 12.548 17.297 1.00 48.79 C ATOM 238 CG PHE A 20 32.420 11.448 18.272 1.00 35.75 C ATOM 239 CD1 PHE A 20 31.452 10.563 18.791 1.00 30.20 C ATOM 240 CD2 PHE A 20 33.755 11.321 18.678 1.00 40.95 C ATOM 241 CE1 PHE A 20 31.827 9.568 19.694 1.00 30.41 C ATOM 242 CE2 PHE A 20 34.126 10.322 19.584 1.00 45.84 C ATOM 243 CZ PHE A 20 33.163 9.444 20.091 1.00 40.81 C ATOM 0 H PHE A 20 31.509 10.099 16.901 1.00 24.58 H new ATOM 0 HA PHE A 20 30.792 12.576 15.500 1.00 40.34 H new ATOM 0 HB2 PHE A 20 32.867 13.218 17.136 1.00 48.79 H new ATOM 0 HB3 PHE A 20 31.218 13.146 17.725 1.00 48.79 H new ATOM 0 HD1 PHE A 20 30.419 10.656 18.489 1.00 30.20 H new ATOM 0 HD2 PHE A 20 34.501 11.998 18.289 1.00 40.95 H new ATOM 0 HE1 PHE A 20 31.084 8.891 20.088 1.00 30.41 H new ATOM 0 HE2 PHE A 20 35.157 10.229 19.892 1.00 45.84 H new ATOM 0 HZ PHE A 20 33.450 8.671 20.788 1.00 40.81 H new ATOM 253 N GLU A 21 33.931 11.832 15.526 1.00 41.31 N ATOM 254 CA GLU A 21 35.155 11.816 14.740 1.00 56.16 C ATOM 255 C GLU A 21 35.398 10.436 14.122 1.00 58.61 C ATOM 256 O GLU A 21 36.127 10.314 13.137 1.00201.19 O ATOM 257 CB GLU A 21 36.308 12.241 15.666 1.00 57.37 C ATOM 258 CG GLU A 21 37.656 11.687 15.179 1.00193.56 C ATOM 259 CD GLU A 21 38.796 12.342 15.950 1.00304.62 C ATOM 260 OE1 GLU A 21 39.846 12.543 15.362 1.00451.81 O ATOM 261 OE2 GLU A 21 38.602 12.636 17.119 1.00442.88 O1- ATOM 0 H GLU A 21 34.082 11.780 16.533 1.00 41.31 H new ATOM 0 HA GLU A 21 35.080 12.511 13.904 1.00 56.16 H new ATOM 0 HB2 GLU A 21 36.356 13.329 15.713 1.00 57.37 H new ATOM 0 HB3 GLU A 21 36.112 11.887 16.678 1.00 57.37 H new ATOM 0 HG2 GLU A 21 37.686 10.606 15.317 1.00193.56 H new ATOM 0 HG3 GLU A 21 37.772 11.875 14.112 1.00193.56 H new ATOM 268 N GLY A 22 34.787 9.405 14.697 1.00 86.70 N ATOM 269 CA GLY A 22 34.951 8.044 14.183 1.00104.66 C ATOM 270 C GLY A 22 36.060 7.302 14.923 1.00 71.50 C ATOM 271 O GLY A 22 36.233 6.097 14.745 1.00 89.87 O ATOM 0 H GLY A 22 34.178 9.481 15.512 1.00 86.70 H new ATOM 0 HA2 GLY A 22 34.013 7.498 14.287 1.00104.66 H new ATOM 0 HA3 GLY A 22 35.182 8.080 13.118 1.00104.66 H new ATOM 275 N ASP A 23 36.803 8.021 15.759 1.00 44.68 N ATOM 276 CA ASP A 23 37.877 7.396 16.522 1.00 43.33 C ATOM 277 C ASP A 23 37.298 6.293 17.396 1.00 37.55 C ATOM 278 O ASP A 23 37.853 5.198 17.494 1.00 61.37 O ATOM 279 CB ASP A 23 38.580 8.437 17.397 1.00 40.74 C ATOM 280 CG ASP A 23 39.759 7.796 18.121 1.00141.86 C ATOM 281 OD1 ASP A 23 39.896 6.587 18.035 1.00328.18 O ATOM 282 OD2 ASP A 23 40.507 8.525 18.753 1.00304.58 O1- ATOM 0 H ASP A 23 36.684 9.021 15.924 1.00 44.68 H new ATOM 0 HA ASP A 23 38.606 6.971 15.832 1.00 43.33 H new ATOM 0 HB2 ASP A 23 38.928 9.267 16.782 1.00 40.74 H new ATOM 0 HB3 ASP A 23 37.878 8.850 18.122 1.00 40.74 H new ATOM 287 N MET A 24 36.160 6.594 18.011 1.00 23.24 N ATOM 288 CA MET A 24 35.459 5.641 18.868 1.00 32.50 C ATOM 289 C MET A 24 33.958 5.790 18.656 1.00 25.13 C ATOM 290 O MET A 24 33.372 6.809 19.021 1.00 54.40 O ATOM 291 CB MET A 24 35.805 5.901 20.337 1.00 47.36 C ATOM 292 CG MET A 24 35.075 4.889 21.224 1.00151.73 C ATOM 293 SD MET A 24 35.610 5.091 22.943 1.00209.23 S ATOM 294 CE MET A 24 34.818 6.689 23.258 1.00243.29 C ATOM 0 H MET A 24 35.698 7.500 17.931 1.00 23.24 H new ATOM 0 HA MET A 24 35.767 4.628 18.611 1.00 32.50 H new ATOM 0 HB2 MET A 24 36.882 5.821 20.487 1.00 47.36 H new ATOM 0 HB3 MET A 24 35.519 6.916 20.614 1.00 47.36 H new ATOM 0 HG2 MET A 24 33.997 5.035 21.148 1.00151.73 H new ATOM 0 HG3 MET A 24 35.284 3.875 20.884 1.00151.73 H new ATOM 0 HE1 MET A 24 34.682 6.822 24.331 1.00243.29 H new ATOM 0 HE2 MET A 24 35.447 7.490 22.870 1.00243.29 H new ATOM 0 HE3 MET A 24 33.848 6.718 22.763 1.00243.29 H new ATOM 304 N VAL A 25 33.339 4.780 18.053 1.00 22.44 N ATOM 305 CA VAL A 25 31.907 4.840 17.792 1.00 15.37 C ATOM 306 C VAL A 25 31.111 4.743 19.084 1.00 17.47 C ATOM 307 O VAL A 25 31.548 4.129 20.057 1.00 29.52 O ATOM 308 CB VAL A 25 31.476 3.725 16.843 1.00 23.36 C ATOM 309 CG1 VAL A 25 29.962 3.826 16.614 1.00 58.39 C ATOM 310 CG2 VAL A 25 32.211 3.878 15.508 1.00 55.25 C ATOM 0 H VAL A 25 33.798 3.924 17.741 1.00 22.44 H new ATOM 0 HA VAL A 25 31.703 5.803 17.323 1.00 15.37 H new ATOM 0 HB VAL A 25 31.719 2.754 17.275 1.00 23.36 H new ATOM 0 HG11 VAL A 25 29.643 3.034 15.937 1.00 58.39 H new ATOM 0 HG12 VAL A 25 29.442 3.721 17.566 1.00 58.39 H new ATOM 0 HG13 VAL A 25 29.724 4.795 16.176 1.00 58.39 H new ATOM 0 HG21 VAL A 25 31.903 3.082 14.830 1.00 55.25 H new ATOM 0 HG22 VAL A 25 31.967 4.845 15.067 1.00 55.25 H new ATOM 0 HG23 VAL A 25 33.286 3.817 15.676 1.00 55.25 H new ATOM 320 N THR A 26 29.941 5.375 19.084 1.00 13.60 N ATOM 321 CA THR A 26 29.068 5.393 20.255 1.00 21.19 C ATOM 322 C THR A 26 27.627 5.067 19.870 1.00 16.55 C ATOM 323 O THR A 26 27.154 5.457 18.802 1.00 11.43 O ATOM 324 CB THR A 26 29.131 6.779 20.889 1.00 27.07 C ATOM 325 OG1 THR A 26 30.461 7.029 21.321 1.00 34.75 O ATOM 326 CG2 THR A 26 28.185 6.852 22.093 1.00 44.39 C ATOM 0 H THR A 26 29.573 5.885 18.281 1.00 13.60 H new ATOM 0 HA THR A 26 29.406 4.636 20.963 1.00 21.19 H new ATOM 0 HB THR A 26 28.828 7.525 20.155 1.00 27.07 H new ATOM 0 HG1 THR A 26 30.480 7.843 21.867 1.00 34.75 H new ATOM 0 HG21 THR A 26 28.238 7.846 22.538 1.00 44.39 H new ATOM 0 HG22 THR A 26 27.164 6.655 21.766 1.00 44.39 H new ATOM 0 HG23 THR A 26 28.479 6.107 22.833 1.00 44.39 H new ATOM 334 N ARG A 27 26.934 4.348 20.756 1.00 22.38 N ATOM 335 CA ARG A 27 25.537 3.966 20.523 1.00 20.21 C ATOM 336 C ARG A 27 24.697 4.270 21.759 1.00 16.96 C ATOM 337 O ARG A 27 25.236 4.488 22.844 1.00 20.06 O ATOM 338 CB ARG A 27 25.456 2.470 20.194 1.00 22.14 C ATOM 339 CG ARG A 27 25.939 1.647 21.391 1.00124.30 C ATOM 340 CD ARG A 27 25.972 0.166 21.011 1.00109.38 C ATOM 341 NE ARG A 27 26.411 -0.637 22.146 1.00227.73 N ATOM 342 CZ ARG A 27 26.557 -1.953 22.041 1.00426.12 C ATOM 343 NH1 ARG A 27 26.953 -2.651 23.071 1.00767.09 N1+ ATOM 344 NH2 ARG A 27 26.308 -2.549 20.908 1.00581.78 N ATOM 0 H ARG A 27 27.317 4.018 21.642 1.00 22.38 H new ATOM 0 HA ARG A 27 25.148 4.540 19.682 1.00 20.21 H new ATOM 0 HB2 ARG A 27 24.430 2.198 19.945 1.00 22.14 H new ATOM 0 HB3 ARG A 27 26.066 2.248 19.319 1.00 22.14 H new ATOM 0 HG2 ARG A 27 26.932 1.977 21.696 1.00124.30 H new ATOM 0 HG3 ARG A 27 25.276 1.800 22.243 1.00124.30 H new ATOM 0 HD2 ARG A 27 24.982 -0.156 20.690 1.00109.38 H new ATOM 0 HD3 ARG A 27 26.645 0.015 20.167 1.00109.38 H new ATOM 0 HE ARG A 27 26.609 -0.180 23.036 1.00227.73 H new ATOM 0 HH11 ARG A 27 27.150 -2.186 23.957 1.00767.09 H new ATOM 0 HH12 ARG A 27 27.065 -3.662 22.990 1.00767.09 H new ATOM 0 HH21 ARG A 27 26.001 -2.004 20.102 1.00581.78 H new ATOM 0 HH22 ARG A 27 26.420 -3.560 20.828 1.00581.78 H new ATOM 358 N SER A 28 23.374 4.292 21.594 1.00 14.60 N ATOM 359 CA SER A 28 22.476 4.583 22.712 1.00 14.92 C ATOM 360 C SER A 28 21.149 3.847 22.556 1.00 12.12 C ATOM 361 O SER A 28 20.696 3.586 21.441 1.00 13.41 O ATOM 362 CB SER A 28 22.216 6.087 22.793 1.00 23.26 C ATOM 363 OG SER A 28 21.359 6.356 23.894 1.00146.32 O ATOM 0 H SER A 28 22.904 4.114 20.706 1.00 14.60 H new ATOM 0 HA SER A 28 22.957 4.242 23.629 1.00 14.92 H new ATOM 0 HB2 SER A 28 23.157 6.625 22.910 1.00 23.26 H new ATOM 0 HB3 SER A 28 21.760 6.439 21.868 1.00 23.26 H new ATOM 0 HG SER A 28 21.745 7.071 24.442 1.00146.32 H new ATOM 369 N CYS A 29 20.530 3.524 23.687 1.00 10.48 N ATOM 370 CA CYS A 29 19.251 2.823 23.688 1.00 9.97 C ATOM 371 C CYS A 29 18.687 2.803 25.108 1.00 11.60 C ATOM 372 O CYS A 29 19.415 2.540 26.064 1.00 15.64 O ATOM 373 CB CYS A 29 19.438 1.389 23.157 1.00 9.52 C ATOM 374 SG CYS A 29 17.959 0.860 22.282 1.00 10.40 S ATOM 0 H CYS A 29 20.894 3.737 24.616 1.00 10.48 H new ATOM 0 HA CYS A 29 18.548 3.341 23.036 1.00 9.97 H new ATOM 0 HB2 CYS A 29 20.299 1.349 22.490 1.00 9.52 H new ATOM 0 HB3 CYS A 29 19.644 0.710 23.984 1.00 9.52 H new ATOM 379 N GLU A 30 17.393 3.100 25.247 1.00 13.52 N ATOM 380 CA GLU A 30 16.753 3.130 26.569 1.00 17.41 C ATOM 381 C GLU A 30 15.733 2.007 26.717 1.00 10.81 C ATOM 382 O GLU A 30 14.933 1.754 25.815 1.00 23.22 O ATOM 383 CB GLU A 30 16.055 4.477 26.768 1.00 37.83 C ATOM 384 CG GLU A 30 17.091 5.599 26.690 1.00108.13 C ATOM 385 CD GLU A 30 17.997 5.561 27.916 1.00240.52 C ATOM 386 OE1 GLU A 30 19.033 6.203 27.883 1.00422.56 O ATOM 387 OE2 GLU A 30 17.640 4.892 28.871 1.00410.81 O1- ATOM 0 H GLU A 30 16.771 3.322 24.470 1.00 13.52 H new ATOM 0 HA GLU A 30 17.527 2.992 27.324 1.00 17.41 H new ATOM 0 HB2 GLU A 30 15.290 4.619 26.005 1.00 37.83 H new ATOM 0 HB3 GLU A 30 15.550 4.499 27.734 1.00 37.83 H new ATOM 0 HG2 GLU A 30 17.687 5.492 25.784 1.00108.13 H new ATOM 0 HG3 GLU A 30 16.589 6.565 26.629 1.00108.13 H new ATOM 394 N LYS A 31 15.765 1.342 27.870 1.00 11.96 N ATOM 395 CA LYS A 31 14.838 0.251 28.152 1.00 11.40 C ATOM 396 C LYS A 31 13.563 0.794 28.781 1.00 10.99 C ATOM 397 O LYS A 31 13.600 1.760 29.545 1.00 12.86 O ATOM 398 CB LYS A 31 15.490 -0.755 29.102 1.00 21.40 C ATOM 399 CG LYS A 31 16.696 -1.398 28.417 1.00 57.81 C ATOM 400 CD LYS A 31 17.348 -2.404 29.369 1.00115.52 C ATOM 401 CE LYS A 31 18.557 -3.044 28.684 1.00250.23 C ATOM 402 NZ LYS A 31 19.197 -4.016 29.615 1.00462.10 N1+ ATOM 0 H LYS A 31 16.423 1.540 28.623 1.00 11.96 H new ATOM 0 HA LYS A 31 14.589 -0.247 27.215 1.00 11.40 H new ATOM 0 HB2 LYS A 31 15.803 -0.255 30.019 1.00 21.40 H new ATOM 0 HB3 LYS A 31 14.769 -1.521 29.387 1.00 21.40 H new ATOM 0 HG2 LYS A 31 16.383 -1.899 27.501 1.00 57.81 H new ATOM 0 HG3 LYS A 31 17.417 -0.632 28.131 1.00 57.81 H new ATOM 0 HD2 LYS A 31 17.659 -1.904 30.286 1.00115.52 H new ATOM 0 HD3 LYS A 31 16.628 -3.172 29.652 1.00115.52 H new ATOM 0 HE2 LYS A 31 18.245 -3.550 27.770 1.00250.23 H new ATOM 0 HE3 LYS A 31 19.274 -2.275 28.394 1.00250.23 H new ATOM 0 HZ1 LYS A 31 20.019 -4.452 29.151 1.00462.10 H new ATOM 0 HZ2 LYS A 31 19.508 -3.520 30.475 1.00462.10 H new ATOM 0 HZ3 LYS A 31 18.511 -4.755 29.870 1.00462.10 H new ATOM 416 N THR A 32 12.430 0.175 28.458 1.00 15.51 N ATOM 417 CA THR A 32 11.144 0.612 29.001 1.00 22.44 C ATOM 418 C THR A 32 10.797 -0.176 30.259 1.00 26.60 C ATOM 419 O THR A 32 10.361 -1.326 30.185 1.00 57.43 O ATOM 420 CB THR A 32 10.045 0.415 27.955 1.00 56.28 C ATOM 421 OG1 THR A 32 10.351 1.182 26.799 1.00111.17 O ATOM 422 CG2 THR A 32 8.704 0.868 28.531 1.00102.70 C ATOM 0 H THR A 32 12.375 -0.625 27.828 1.00 15.51 H new ATOM 0 HA THR A 32 11.219 1.669 29.258 1.00 22.44 H new ATOM 0 HB THR A 32 9.984 -0.639 27.685 1.00 56.28 H new ATOM 0 HG1 THR A 32 9.649 1.056 26.127 1.00111.17 H new ATOM 0 HG21 THR A 32 7.922 0.727 27.785 1.00102.70 H new ATOM 0 HG22 THR A 32 8.471 0.278 29.417 1.00102.70 H new ATOM 0 HG23 THR A 32 8.762 1.922 28.802 1.00102.70 H new ATOM 430 N THR A 33 10.982 0.459 31.413 1.00 22.47 N ATOM 431 CA THR A 33 10.677 -0.173 32.698 1.00 41.60 C ATOM 432 C THR A 33 10.047 0.822 33.625 1.00 38.03 C ATOM 433 O THR A 33 10.594 1.892 33.887 1.00 52.73 O ATOM 434 CB THR A 33 11.943 -0.733 33.337 1.00 63.25 C ATOM 435 OG1 THR A 33 12.656 -1.508 32.382 1.00 96.20 O ATOM 436 CG2 THR A 33 11.567 -1.615 34.528 1.00121.65 C ATOM 0 H THR A 33 11.341 1.411 31.487 1.00 22.47 H new ATOM 0 HA THR A 33 9.981 -0.993 32.518 1.00 41.60 H new ATOM 0 HB THR A 33 12.570 0.091 33.677 1.00 63.25 H new ATOM 0 HG1 THR A 33 13.470 -1.866 32.793 1.00 96.20 H new ATOM 0 HG21 THR A 33 12.472 -2.015 34.985 1.00121.65 H new ATOM 0 HG22 THR A 33 11.022 -1.022 35.262 1.00121.65 H new ATOM 0 HG23 THR A 33 10.938 -2.438 34.187 1.00121.65 H new ATOM 444 N GLY A 34 8.892 0.446 34.131 1.00 40.93 N ATOM 445 CA GLY A 34 8.183 1.295 35.044 1.00 45.59 C ATOM 446 C GLY A 34 7.660 2.539 34.333 1.00 40.97 C ATOM 447 O GLY A 34 6.451 2.737 34.209 1.00 82.17 O ATOM 0 H GLY A 34 8.431 -0.440 33.922 1.00 40.93 H new ATOM 0 HA2 GLY A 34 7.351 0.747 35.486 1.00 45.59 H new ATOM 0 HA3 GLY A 34 8.842 1.588 35.861 1.00 45.59 H new ATOM 451 N ASN A 35 8.586 3.373 33.855 1.00 32.51 N ATOM 452 CA ASN A 35 8.231 4.601 33.140 1.00 33.20 C ATOM 453 C ASN A 35 8.860 4.595 31.749 1.00 23.17 C ATOM 454 O ASN A 35 9.950 4.056 31.555 1.00 27.01 O ATOM 455 CB ASN A 35 8.727 5.820 33.918 1.00 54.51 C ATOM 456 CG ASN A 35 8.077 5.858 35.298 1.00 80.73 C ATOM 457 OD1 ASN A 35 6.878 5.618 35.426 1.00117.80 O ATOM 458 ND2 ASN A 35 8.804 6.145 36.343 1.00220.46 N ATOM 0 H ASN A 35 9.590 3.220 33.950 1.00 32.51 H new ATOM 0 HA ASN A 35 7.146 4.651 33.045 1.00 33.20 H new ATOM 0 HB2 ASN A 35 9.812 5.781 34.019 1.00 54.51 H new ATOM 0 HB3 ASN A 35 8.491 6.732 33.370 1.00 54.51 H new ATOM 0 HD21 ASN A 35 8.378 6.171 37.269 1.00220.46 H new ATOM 0 HD22 ASN A 35 9.798 6.344 36.233 1.00220.46 H new ATOM 465 N PHE A 36 8.168 5.191 30.785 1.00 35.72 N ATOM 466 CA PHE A 36 8.666 5.245 29.420 1.00 33.41 C ATOM 467 C PHE A 36 9.818 6.237 29.300 1.00 28.51 C ATOM 468 O PHE A 36 9.841 7.262 29.981 1.00 45.23 O ATOM 469 CB PHE A 36 7.531 5.653 28.483 1.00 67.53 C ATOM 470 CG PHE A 36 6.535 4.522 28.373 1.00 86.71 C ATOM 471 CD1 PHE A 36 5.462 4.447 29.268 1.00106.51 C ATOM 472 CD2 PHE A 36 6.686 3.549 27.378 1.00 99.48 C ATOM 473 CE1 PHE A 36 4.539 3.399 29.169 1.00134.48 C ATOM 474 CE2 PHE A 36 5.764 2.502 27.277 1.00134.27 C ATOM 475 CZ PHE A 36 4.690 2.427 28.173 1.00149.48 C ATOM 0 H PHE A 36 7.264 5.642 30.925 1.00 35.72 H new ATOM 0 HA PHE A 36 9.036 4.258 29.144 1.00 33.41 H new ATOM 0 HB2 PHE A 36 7.039 6.549 28.860 1.00 67.53 H new ATOM 0 HB3 PHE A 36 7.929 5.898 27.498 1.00 67.53 H new ATOM 0 HD1 PHE A 36 5.346 5.198 30.035 1.00106.51 H new ATOM 0 HD2 PHE A 36 7.515 3.607 26.688 1.00 99.48 H new ATOM 0 HE1 PHE A 36 3.711 3.341 29.860 1.00134.48 H new ATOM 0 HE2 PHE A 36 5.880 1.752 26.509 1.00134.27 H new ATOM 0 HZ PHE A 36 3.978 1.619 28.095 1.00149.48 H new ATOM 485 N THR A 37 10.771 5.926 28.424 1.00 20.06 N ATOM 486 CA THR A 37 11.924 6.794 28.212 1.00 27.18 C ATOM 487 C THR A 37 12.505 6.575 26.819 1.00 41.87 C ATOM 488 O THR A 37 12.887 5.462 26.456 1.00169.86 O ATOM 489 CB THR A 37 12.994 6.512 29.271 1.00 26.52 C ATOM 490 OG1 THR A 37 14.236 7.052 28.845 1.00 81.95 O ATOM 491 CG2 THR A 37 13.131 5.003 29.483 1.00 75.69 C ATOM 0 H THR A 37 10.767 5.082 27.852 1.00 20.06 H new ATOM 0 HA THR A 37 11.599 7.831 28.298 1.00 27.18 H new ATOM 0 HB THR A 37 12.701 6.977 30.212 1.00 26.52 H new ATOM 0 HG1 THR A 37 14.920 6.873 29.523 1.00 81.95 H new ATOM 0 HG21 THR A 37 13.894 4.809 30.237 1.00 75.69 H new ATOM 0 HG22 THR A 37 12.177 4.595 29.818 1.00 75.69 H new ATOM 0 HG23 THR A 37 13.420 4.529 28.545 1.00 75.69 H new ATOM 499 N GLU A 38 12.562 7.650 26.039 1.00 26.53 N ATOM 500 CA GLU A 38 13.090 7.583 24.678 1.00 30.29 C ATOM 501 C GLU A 38 14.602 7.799 24.669 1.00 25.39 C ATOM 502 O GLU A 38 15.179 8.266 25.651 1.00 51.60 O ATOM 503 CB GLU A 38 12.420 8.651 23.810 1.00 54.82 C ATOM 504 CG GLU A 38 10.908 8.422 23.793 1.00165.84 C ATOM 505 CD GLU A 38 10.587 7.108 23.090 1.00292.92 C ATOM 506 OE1 GLU A 38 9.503 6.591 23.309 1.00414.19 O ATOM 507 OE2 GLU A 38 11.430 6.637 22.343 1.00537.65 O1- ATOM 0 H GLU A 38 12.250 8.578 26.325 1.00 26.53 H new ATOM 0 HA GLU A 38 12.876 6.592 24.277 1.00 30.29 H new ATOM 0 HB2 GLU A 38 12.643 9.644 24.200 1.00 54.82 H new ATOM 0 HB3 GLU A 38 12.816 8.611 22.795 1.00 54.82 H new ATOM 0 HG2 GLU A 38 10.524 8.402 24.813 1.00165.84 H new ATOM 0 HG3 GLU A 38 10.413 9.248 23.282 1.00165.84 H new ATOM 514 N CYS A 39 15.231 7.461 23.549 1.00 15.84 N ATOM 515 CA CYS A 39 16.675 7.625 23.407 1.00 14.30 C ATOM 516 C CYS A 39 17.043 9.111 23.489 1.00 22.31 C ATOM 517 O CYS A 39 16.242 9.966 23.113 1.00 32.92 O ATOM 518 CB CYS A 39 17.121 7.054 22.058 1.00 18.08 C ATOM 519 SG CYS A 39 16.069 7.725 20.746 1.00 17.41 S ATOM 0 H CYS A 39 14.767 7.073 22.728 1.00 15.84 H new ATOM 0 HA CYS A 39 17.180 7.091 24.212 1.00 14.30 H new ATOM 0 HB2 CYS A 39 18.164 7.309 21.869 1.00 18.08 H new ATOM 0 HB3 CYS A 39 17.056 5.966 22.071 1.00 18.08 H new ATOM 524 N PRO A 40 18.222 9.445 23.970 1.00 27.27 N ATOM 525 CA PRO A 40 18.655 10.867 24.084 1.00 47.66 C ATOM 526 C PRO A 40 19.034 11.456 22.727 1.00 71.54 C ATOM 527 O PRO A 40 19.686 10.805 21.912 1.00 87.70 O ATOM 528 CB PRO A 40 19.866 10.794 25.021 1.00 53.85 C ATOM 529 CG PRO A 40 20.452 9.444 24.765 1.00 46.04 C ATOM 530 CD PRO A 40 19.268 8.523 24.447 1.00 25.70 C ATOM 0 HA PRO A 40 17.865 11.518 24.458 1.00 47.66 H new ATOM 0 HB2 PRO A 40 20.583 11.586 24.806 1.00 53.85 H new ATOM 0 HB3 PRO A 40 19.569 10.907 26.064 1.00 53.85 H new ATOM 0 HG2 PRO A 40 21.156 9.476 23.934 1.00 46.04 H new ATOM 0 HG3 PRO A 40 21.002 9.086 25.635 1.00 46.04 H new ATOM 0 HD2 PRO A 40 19.528 7.786 23.687 1.00 25.70 H new ATOM 0 HD3 PRO A 40 18.943 7.971 25.329 1.00 25.70 H new ATOM 538 N GLY A 41 18.622 12.697 22.501 1.00105.24 N ATOM 539 CA GLY A 41 18.917 13.390 21.247 1.00147.55 C ATOM 540 C GLY A 41 20.184 14.227 21.372 1.00161.74 C ATOM 541 O GLY A 41 20.594 14.894 20.422 1.00244.37 O ATOM 0 H GLY A 41 18.082 13.247 23.169 1.00105.24 H new ATOM 0 HA2 GLY A 41 19.035 12.662 20.444 1.00147.55 H new ATOM 0 HA3 GLY A 41 18.078 14.031 20.975 1.00147.55 H new ATOM 545 N LEU A 42 20.802 14.189 22.553 1.00162.48 N ATOM 546 CA LEU A 42 22.027 14.954 22.807 1.00191.48 C ATOM 547 C LEU A 42 23.206 14.014 23.036 1.00166.66 C ATOM 548 O LEU A 42 23.054 12.938 23.614 1.00251.38 O ATOM 549 CB LEU A 42 21.838 15.840 24.040 1.00307.99 C ATOM 550 CG LEU A 42 20.586 16.710 23.873 1.00452.28 C ATOM 551 CD1 LEU A 42 20.416 17.592 25.111 1.00681.24 C ATOM 552 CD2 LEU A 42 20.720 17.593 22.620 1.00527.46 C ATOM 0 H LEU A 42 20.477 13.639 23.348 1.00162.48 H new ATOM 0 HA LEU A 42 22.234 15.576 21.936 1.00191.48 H new ATOM 0 HB2 LEU A 42 21.744 15.221 24.932 1.00307.99 H new ATOM 0 HB3 LEU A 42 22.714 16.473 24.181 1.00307.99 H new ATOM 0 HG LEU A 42 19.713 16.067 23.758 1.00452.28 H new ATOM 0 HD11 LEU A 42 19.527 18.212 24.997 1.00681.24 H new ATOM 0 HD12 LEU A 42 20.308 16.962 25.994 1.00681.24 H new ATOM 0 HD13 LEU A 42 21.292 18.231 25.226 1.00681.24 H new ATOM 0 HD21 LEU A 42 19.826 18.207 22.510 1.00527.46 H new ATOM 0 HD22 LEU A 42 21.593 18.238 22.721 1.00527.46 H new ATOM 0 HD23 LEU A 42 20.836 16.961 21.740 1.00527.46 H new