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= -0.0618 K(o=-0.062,f=-1.8!) USER MOD Single : A 15 CYS SG : rot 81:sc= -0.786 USER MOD Single : A 18 THR OG1 : rot 21:sc= -0.124 USER MOD Single : A 24 MET CE :methyl 156:sc= -0.087 (180deg=-0.754) USER MOD Single : A 26 THR OG1 : rot -170:sc= -0.0361 USER MOD Single : A 28 SER OG : rot 120:sc= -0.499 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -6:sc= 0.807 USER MOD Single : A 33 THR OG1 : rot 59:sc= 0.365 USER MOD Single : A 35 ASN : amide:sc= -4.42! C(o=-4.4!,f=-3.6!) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 50 N GLU A 5 16.216 -1.091 13.418 1.00 41.67 N ATOM 51 CA GLU A 5 14.954 -0.406 13.179 1.00 41.21 C ATOM 52 C GLU A 5 14.814 0.799 14.103 1.00 41.92 C ATOM 53 O GLU A 5 15.763 1.179 14.789 1.00 74.72 O ATOM 54 CB GLU A 5 13.806 -1.379 13.421 1.00 49.24 C ATOM 55 CG GLU A 5 13.881 -1.887 14.855 1.00 55.48 C ATOM 56 CD GLU A 5 12.907 -3.045 15.054 1.00 92.06 C ATOM 57 OE1 GLU A 5 12.851 -3.562 16.157 1.00206.49 O ATOM 58 OE2 GLU A 5 12.235 -3.398 14.099 1.00197.24 O1- ATOM 0 HA GLU A 5 14.930 -0.052 12.148 1.00 41.21 H new ATOM 0 HB2 GLU A 5 12.850 -0.885 13.246 1.00 49.24 H new ATOM 0 HB3 GLU A 5 13.866 -2.213 12.722 1.00 49.24 H new ATOM 0 HG2 GLU A 5 14.896 -2.213 15.081 1.00 55.48 H new ATOM 0 HG3 GLU A 5 13.644 -1.079 15.548 1.00 55.48 H new ATOM 65 N ASN A 6 13.629 1.397 14.117 1.00 50.73 N ATOM 66 CA ASN A 6 13.384 2.558 14.963 1.00 71.04 C ATOM 67 C ASN A 6 13.605 2.198 16.427 1.00 65.17 C ATOM 68 O ASN A 6 14.156 2.986 17.195 1.00 94.86 O ATOM 69 CB ASN A 6 11.951 3.058 14.767 1.00 94.83 C ATOM 70 CG ASN A 6 11.808 3.710 13.397 1.00160.94 C ATOM 71 OD1 ASN A 6 12.803 4.111 12.793 1.00219.73 O ATOM 72 ND2 ASN A 6 10.623 3.843 12.867 1.00244.88 N ATOM 0 H ASN A 6 12.829 1.101 13.558 1.00 50.73 H new ATOM 0 HA ASN A 6 14.081 3.347 14.681 1.00 71.04 H new ATOM 0 HB2 ASN A 6 11.252 2.227 14.858 1.00 94.83 H new ATOM 0 HB3 ASN A 6 11.697 3.775 15.548 1.00 94.83 H new ATOM 0 HD21 ASN A 6 10.520 4.280 11.951 1.00244.88 H new ATOM 0 HD22 ASN A 6 9.800 3.510 13.369 1.00244.88 H new ATOM 79 N GLY A 7 13.176 0.995 16.807 1.00 51.80 N ATOM 80 CA GLY A 7 13.332 0.518 18.183 1.00 71.47 C ATOM 81 C GLY A 7 14.015 -0.843 18.205 1.00 41.04 C ATOM 82 O GLY A 7 13.376 -1.869 18.429 1.00 44.54 O ATOM 0 H GLY A 7 12.717 0.332 16.182 1.00 51.80 H new ATOM 0 HA2 GLY A 7 13.919 1.235 18.758 1.00 71.47 H new ATOM 0 HA3 GLY A 7 12.356 0.449 18.662 1.00 71.47 H new ATOM 86 N ASP A 8 15.321 -0.838 17.970 1.00 27.00 N ATOM 87 CA ASP A 8 16.091 -2.077 17.962 1.00 14.15 C ATOM 88 C ASP A 8 16.024 -2.759 19.322 1.00 9.37 C ATOM 89 O ASP A 8 15.843 -3.973 19.412 1.00 14.61 O ATOM 90 CB ASP A 8 17.550 -1.783 17.606 1.00 15.06 C ATOM 91 CG ASP A 8 18.337 -3.085 17.517 1.00 21.22 C ATOM 92 OD1 ASP A 8 17.780 -4.116 17.858 1.00119.56 O ATOM 93 OD2 ASP A 8 19.486 -3.033 17.108 1.00133.27 O1- ATOM 0 H ASP A 8 15.867 0.003 17.784 1.00 27.00 H new ATOM 0 HA ASP A 8 15.662 -2.744 17.214 1.00 14.15 H new ATOM 0 HB2 ASP A 8 17.601 -1.252 16.656 1.00 15.06 H new ATOM 0 HB3 ASP A 8 17.993 -1.132 18.359 1.00 15.06 H new ATOM 98 N CYS A 9 16.167 -1.967 20.375 1.00 5.93 N ATOM 99 CA CYS A 9 16.118 -2.500 21.731 1.00 7.54 C ATOM 100 C CYS A 9 14.750 -3.111 22.007 1.00 14.60 C ATOM 101 O CYS A 9 14.641 -4.180 22.609 1.00 25.78 O ATOM 102 CB CYS A 9 16.402 -1.388 22.730 1.00 6.63 C ATOM 103 SG CYS A 9 18.138 -0.936 22.590 1.00 10.91 S ATOM 0 H CYS A 9 16.317 -0.960 20.319 1.00 5.93 H new ATOM 0 HA CYS A 9 16.875 -3.277 21.834 1.00 7.54 H new ATOM 0 HB2 CYS A 9 15.767 -0.525 22.529 1.00 6.63 H new ATOM 0 HB3 CYS A 9 16.176 -1.721 23.743 1.00 6.63 H new ATOM 108 N ALA A 10 13.714 -2.420 21.553 1.00 16.26 N ATOM 109 CA ALA A 10 12.346 -2.884 21.734 1.00 32.04 C ATOM 110 C ALA A 10 11.390 -2.035 20.901 1.00 45.47 C ATOM 111 O ALA A 10 11.746 -0.945 20.454 1.00119.04 O ATOM 112 CB ALA A 10 11.954 -2.818 23.214 1.00 30.10 C ATOM 0 H ALA A 10 13.795 -1.533 21.055 1.00 16.26 H new ATOM 0 HA ALA A 10 12.281 -3.920 21.401 1.00 32.04 H new ATOM 0 HB1 ALA A 10 10.929 -3.168 23.335 1.00 30.10 H new ATOM 0 HB2 ALA A 10 12.624 -3.450 23.796 1.00 30.10 H new ATOM 0 HB3 ALA A 10 12.030 -1.789 23.565 1.00 30.10 H new ATOM 118 N ALA A 11 10.181 -2.540 20.691 1.00 30.62 N ATOM 119 CA ALA A 11 9.189 -1.815 19.904 1.00 35.24 C ATOM 120 C ALA A 11 8.859 -0.470 20.546 1.00 22.78 C ATOM 121 O ALA A 11 8.676 0.531 19.853 1.00 53.33 O ATOM 122 CB ALA A 11 7.911 -2.648 19.784 1.00 60.49 C ATOM 0 H ALA A 11 9.864 -3.441 21.051 1.00 30.62 H new ATOM 0 HA ALA A 11 9.606 -1.635 18.913 1.00 35.24 H new ATOM 0 HB1 ALA A 11 7.174 -2.101 19.195 1.00 60.49 H new ATOM 0 HB2 ALA A 11 8.138 -3.594 19.293 1.00 60.49 H new ATOM 0 HB3 ALA A 11 7.509 -2.843 20.778 1.00 60.49 H new ATOM 128 N ASP A 12 8.772 -0.457 21.875 1.00 18.98 N ATOM 129 CA ASP A 12 8.448 0.766 22.610 1.00 31.05 C ATOM 130 C ASP A 12 9.712 1.524 23.019 1.00 22.98 C ATOM 131 O ASP A 12 9.650 2.458 23.819 1.00 37.14 O ATOM 132 CB ASP A 12 7.638 0.416 23.859 1.00 48.35 C ATOM 133 CG ASP A 12 8.451 -0.497 24.771 1.00104.83 C ATOM 134 OD1 ASP A 12 9.510 -0.929 24.350 1.00258.73 O ATOM 135 OD2 ASP A 12 8.001 -0.751 25.876 1.00213.46 O1- ATOM 0 H ASP A 12 8.921 -1.276 22.464 1.00 18.98 H new ATOM 0 HA ASP A 12 7.863 1.409 21.953 1.00 31.05 H new ATOM 0 HB2 ASP A 12 7.365 1.327 24.392 1.00 48.35 H new ATOM 0 HB3 ASP A 12 6.709 -0.076 23.573 1.00 48.35 H new ATOM 140 N GLU A 13 10.860 1.120 22.469 1.00 17.60 N ATOM 141 CA GLU A 13 12.140 1.770 22.784 1.00 12.01 C ATOM 142 C GLU A 13 12.772 2.370 21.533 1.00 10.07 C ATOM 143 O GLU A 13 12.446 1.986 20.410 1.00 12.81 O ATOM 144 CB GLU A 13 13.102 0.758 23.406 1.00 11.74 C ATOM 145 CG GLU A 13 12.612 0.385 24.808 1.00 13.49 C ATOM 146 CD GLU A 13 12.798 1.567 25.752 1.00142.36 C ATOM 147 OE1 GLU A 13 13.476 2.503 25.369 1.00339.06 O ATOM 148 OE2 GLU A 13 12.253 1.521 26.842 1.00335.28 O1- ATOM 0 H GLU A 13 10.932 0.349 21.805 1.00 17.60 H new ATOM 0 HA GLU A 13 11.944 2.574 23.494 1.00 12.01 H new ATOM 0 HB2 GLU A 13 13.164 -0.133 22.781 1.00 11.74 H new ATOM 0 HB3 GLU A 13 14.106 1.179 23.460 1.00 11.74 H new ATOM 0 HG2 GLU A 13 11.561 0.099 24.772 1.00 13.49 H new ATOM 0 HG3 GLU A 13 13.165 -0.478 25.178 1.00 13.49 H new ATOM 155 N CYS A 14 13.681 3.326 21.743 1.00 9.12 N ATOM 156 CA CYS A 14 14.369 4.001 20.639 1.00 10.69 C ATOM 157 C CYS A 14 15.799 3.489 20.503 1.00 9.56 C ATOM 158 O CYS A 14 16.389 3.005 21.467 1.00 13.62 O ATOM 159 CB CYS A 14 14.397 5.508 20.897 1.00 13.96 C ATOM 160 SG CYS A 14 15.318 6.332 19.572 1.00 42.96 S ATOM 0 H CYS A 14 13.958 3.651 22.669 1.00 9.12 H new ATOM 0 HA CYS A 14 13.829 3.791 19.715 1.00 10.69 H new ATOM 0 HB2 CYS A 14 13.380 5.898 20.945 1.00 13.96 H new ATOM 0 HB3 CYS A 14 14.863 5.714 21.861 1.00 13.96 H new ATOM 165 N CYS A 15 16.352 3.607 19.297 1.00 9.60 N ATOM 166 CA CYS A 15 17.719 3.164 19.031 1.00 9.28 C ATOM 167 C CYS A 15 18.358 4.083 18.001 1.00 9.92 C ATOM 168 O CYS A 15 17.790 4.314 16.933 1.00 13.31 O ATOM 169 CB CYS A 15 17.710 1.728 18.501 1.00 12.90 C ATOM 170 SG CYS A 15 19.414 1.149 18.275 1.00 39.11 S ATOM 0 H CYS A 15 15.874 4.006 18.489 1.00 9.60 H new ATOM 0 HA CYS A 15 18.293 3.198 19.957 1.00 9.28 H new ATOM 0 HB2 CYS A 15 17.184 1.076 19.198 1.00 12.90 H new ATOM 0 HB3 CYS A 15 17.172 1.683 17.554 1.00 12.90 H new ATOM 0 HG CYS A 15 19.896 0.761 19.418 1.00 39.11 H new ATOM 175 N VAL A 16 19.536 4.612 18.316 1.00 9.56 N ATOM 176 CA VAL A 16 20.220 5.509 17.394 1.00 11.99 C ATOM 177 C VAL A 16 21.726 5.425 17.594 1.00 7.73 C ATOM 178 O VAL A 16 22.219 5.502 18.720 1.00 8.83 O ATOM 179 CB VAL A 16 19.732 6.942 17.614 1.00 18.37 C ATOM 180 CG1 VAL A 16 20.062 7.389 19.039 1.00 39.61 C ATOM 181 CG2 VAL A 16 20.415 7.872 16.613 1.00115.21 C ATOM 0 H VAL A 16 20.031 4.438 19.191 1.00 9.56 H new ATOM 0 HA VAL A 16 19.993 5.209 16.371 1.00 11.99 H new ATOM 0 HB VAL A 16 18.653 6.981 17.468 1.00 18.37 H new ATOM 0 HG11 VAL A 16 19.712 8.410 19.190 1.00 39.61 H new ATOM 0 HG12 VAL A 16 19.569 6.727 19.751 1.00 39.61 H new ATOM 0 HG13 VAL A 16 21.140 7.348 19.193 1.00 39.61 H new ATOM 0 HG21 VAL A 16 20.067 8.893 16.769 1.00115.21 H new ATOM 0 HG22 VAL A 16 21.495 7.830 16.756 1.00115.21 H new ATOM 0 HG23 VAL A 16 20.171 7.557 15.598 1.00115.21 H new ATOM 191 N ASP A 17 22.456 5.252 16.494 1.00 14.34 N ATOM 192 CA ASP A 17 23.914 5.141 16.552 1.00 11.90 C ATOM 193 C ASP A 17 24.581 6.404 16.023 1.00 13.15 C ATOM 194 O ASP A 17 24.360 6.807 14.880 1.00 25.96 O ATOM 195 CB ASP A 17 24.373 3.940 15.722 1.00 20.80 C ATOM 196 CG ASP A 17 23.743 2.662 16.266 1.00 28.72 C ATOM 197 OD1 ASP A 17 23.230 1.894 15.471 1.00135.42 O ATOM 198 OD2 ASP A 17 23.786 2.470 17.470 1.00114.17 O1- ATOM 0 H ASP A 17 22.065 5.186 15.554 1.00 14.34 H new ATOM 0 HA ASP A 17 24.204 5.006 17.594 1.00 11.90 H new ATOM 0 HB2 ASP A 17 24.091 4.079 14.678 1.00 20.80 H new ATOM 0 HB3 ASP A 17 25.460 3.861 15.751 1.00 20.80 H new ATOM 203 N THR A 18 25.419 7.010 16.860 1.00 11.55 N ATOM 204 CA THR A 18 26.152 8.218 16.486 1.00 17.10 C ATOM 205 C THR A 18 27.629 7.891 16.337 1.00 10.63 C ATOM 206 O THR A 18 28.097 6.872 16.845 1.00 6.49 O ATOM 207 CB THR A 18 25.974 9.301 17.553 1.00 28.52 C ATOM 208 OG1 THR A 18 26.184 8.736 18.838 1.00 26.49 O ATOM 209 CG2 THR A 18 24.566 9.885 17.469 1.00 45.38 C ATOM 0 H THR A 18 25.609 6.683 17.807 1.00 11.55 H new ATOM 0 HA THR A 18 25.760 8.588 15.539 1.00 17.10 H new ATOM 0 HB THR A 18 26.699 10.097 17.384 1.00 28.52 H new ATOM 0 HG1 THR A 18 26.702 7.909 18.751 1.00 26.49 H new ATOM 0 HG21 THR A 18 24.445 10.655 18.231 1.00 45.38 H new ATOM 0 HG22 THR A 18 24.412 10.323 16.483 1.00 45.38 H new ATOM 0 HG23 THR A 18 23.834 9.094 17.633 1.00 45.38 H new ATOM 217 N VAL A 19 28.360 8.763 15.657 1.00 16.32 N ATOM 218 CA VAL A 19 29.773 8.570 15.456 1.00 13.34 C ATOM 219 C VAL A 19 30.341 9.740 14.685 1.00 25.88 C ATOM 220 O VAL A 19 29.983 10.000 13.537 1.00 42.11 O ATOM 221 CB VAL A 19 30.068 7.271 14.708 1.00 15.48 C ATOM 222 CG1 VAL A 19 29.257 7.212 13.407 1.00 29.06 C ATOM 223 CG2 VAL A 19 31.567 7.216 14.385 1.00 20.67 C ATOM 0 H VAL A 19 27.987 9.614 15.236 1.00 16.32 H new ATOM 0 HA VAL A 19 30.243 8.504 16.437 1.00 13.34 H new ATOM 0 HB VAL A 19 29.789 6.421 15.331 1.00 15.48 H new ATOM 0 HG11 VAL A 19 29.476 6.281 12.883 1.00 29.06 H new ATOM 0 HG12 VAL A 19 28.193 7.256 13.639 1.00 29.06 H new ATOM 0 HG13 VAL A 19 29.525 8.057 12.773 1.00 29.06 H new ATOM 0 HG21 VAL A 19 31.790 6.293 13.851 1.00 20.67 H new ATOM 0 HG22 VAL A 19 31.837 8.070 13.763 1.00 20.67 H new ATOM 0 HG23 VAL A 19 32.140 7.247 15.312 1.00 20.67 H new ATOM 233 N PHE A 20 31.227 10.437 15.347 1.00 24.58 N ATOM 234 CA PHE A 20 31.885 11.601 14.782 1.00 40.34 C ATOM 235 C PHE A 20 33.254 11.232 14.232 1.00 40.37 C ATOM 236 O PHE A 20 33.545 11.464 13.058 1.00 66.02 O ATOM 237 CB PHE A 20 32.025 12.682 15.864 1.00 48.79 C ATOM 238 CG PHE A 20 32.212 12.056 17.237 1.00 35.75 C ATOM 239 CD1 PHE A 20 31.162 11.344 17.850 1.00 30.20 C ATOM 240 CD2 PHE A 20 33.431 12.206 17.911 1.00 40.95 C ATOM 241 CE1 PHE A 20 31.343 10.789 19.121 1.00 30.41 C ATOM 242 CE2 PHE A 20 33.607 11.646 19.181 1.00 45.84 C ATOM 243 CZ PHE A 20 32.564 10.939 19.785 1.00 40.81 C ATOM 0 H PHE A 20 31.519 10.217 16.299 1.00 24.58 H new ATOM 0 HA PHE A 20 31.281 11.984 13.960 1.00 40.34 H new ATOM 0 HB2 PHE A 20 32.875 13.324 15.634 1.00 48.79 H new ATOM 0 HB3 PHE A 20 31.138 13.316 15.867 1.00 48.79 H new ATOM 0 HD1 PHE A 20 30.218 11.227 17.339 1.00 30.20 H new ATOM 0 HD2 PHE A 20 34.238 12.756 17.449 1.00 40.95 H new ATOM 0 HE1 PHE A 20 30.538 10.243 19.590 1.00 30.41 H new ATOM 0 HE2 PHE A 20 34.550 11.760 19.695 1.00 45.84 H new ATOM 0 HZ PHE A 20 32.701 10.508 20.766 1.00 40.81 H new ATOM 253 N GLU A 21 34.105 10.687 15.096 1.00 41.31 N ATOM 254 CA GLU A 21 35.450 10.325 14.715 1.00 56.16 C ATOM 255 C GLU A 21 35.673 8.824 14.822 1.00 58.61 C ATOM 256 O GLU A 21 34.759 8.063 15.136 1.00201.19 O ATOM 257 CB GLU A 21 36.386 11.059 15.646 1.00 57.37 C ATOM 258 CG GLU A 21 36.239 10.513 17.067 1.00193.56 C ATOM 259 CD GLU A 21 36.927 11.449 18.056 1.00304.62 C ATOM 260 OE1 GLU A 21 36.795 11.223 19.247 1.00451.81 O ATOM 261 OE2 GLU A 21 37.576 12.380 17.606 1.00442.88 O1- ATOM 0 H GLU A 21 33.877 10.488 16.070 1.00 41.31 H new ATOM 0 HA GLU A 21 35.631 10.598 13.675 1.00 56.16 H new ATOM 0 HB2 GLU A 21 37.415 10.943 15.307 1.00 57.37 H new ATOM 0 HB3 GLU A 21 36.164 12.126 15.632 1.00 57.37 H new ATOM 0 HG2 GLU A 21 35.184 10.414 17.321 1.00193.56 H new ATOM 0 HG3 GLU A 21 36.677 9.517 17.130 1.00193.56 H new ATOM 268 N GLY A 22 36.905 8.416 14.553 1.00 86.70 N ATOM 269 CA GLY A 22 37.273 6.999 14.609 1.00104.66 C ATOM 270 C GLY A 22 37.848 6.636 15.974 1.00 71.50 C ATOM 271 O GLY A 22 38.014 5.460 16.296 1.00 89.87 O ATOM 0 H GLY A 22 37.669 9.041 14.294 1.00 86.70 H new ATOM 0 HA2 GLY A 22 36.397 6.384 14.405 1.00104.66 H new ATOM 0 HA3 GLY A 22 38.005 6.779 13.832 1.00104.66 H new ATOM 275 N ASP A 23 38.156 7.655 16.767 1.00 44.68 N ATOM 276 CA ASP A 23 38.719 7.439 18.094 1.00 43.33 C ATOM 277 C ASP A 23 37.755 6.663 18.982 1.00 37.55 C ATOM 278 O ASP A 23 38.152 5.740 19.693 1.00 61.37 O ATOM 279 CB ASP A 23 39.034 8.786 18.746 1.00 40.74 C ATOM 280 CG ASP A 23 39.790 8.571 20.052 1.00141.86 C ATOM 281 OD1 ASP A 23 39.862 7.436 20.491 1.00328.18 O ATOM 282 OD2 ASP A 23 40.285 9.545 20.594 1.00304.58 O1- ATOM 0 H ASP A 23 38.026 8.635 16.516 1.00 44.68 H new ATOM 0 HA ASP A 23 39.633 6.855 17.983 1.00 43.33 H new ATOM 0 HB2 ASP A 23 39.630 9.397 18.068 1.00 40.74 H new ATOM 0 HB3 ASP A 23 38.110 9.331 18.937 1.00 40.74 H new ATOM 287 N MET A 24 36.485 7.051 18.944 1.00 23.24 N ATOM 288 CA MET A 24 35.464 6.394 19.758 1.00 32.50 C ATOM 289 C MET A 24 34.085 6.540 19.124 1.00 25.13 C ATOM 290 O MET A 24 33.772 7.566 18.521 1.00 54.40 O ATOM 291 CB MET A 24 35.452 7.006 21.162 1.00 47.36 C ATOM 292 CG MET A 24 34.404 6.297 22.025 1.00151.73 C ATOM 293 SD MET A 24 34.517 6.902 23.730 1.00209.23 S ATOM 294 CE MET A 24 33.888 8.575 23.434 1.00243.29 C ATOM 0 H MET A 24 36.137 7.813 18.362 1.00 23.24 H new ATOM 0 HA MET A 24 35.704 5.333 19.821 1.00 32.50 H new ATOM 0 HB2 MET A 24 36.437 6.912 21.619 1.00 47.36 H new ATOM 0 HB3 MET A 24 35.228 8.071 21.103 1.00 47.36 H new ATOM 0 HG2 MET A 24 33.406 6.481 21.628 1.00151.73 H new ATOM 0 HG3 MET A 24 34.564 5.219 21.999 1.00151.73 H new ATOM 0 HE1 MET A 24 33.475 8.977 24.359 1.00243.29 H new ATOM 0 HE2 MET A 24 34.702 9.214 23.091 1.00243.29 H new ATOM 0 HE3 MET A 24 33.108 8.541 22.673 1.00243.29 H new ATOM 304 N VAL A 25 33.259 5.502 19.274 1.00 22.44 N ATOM 305 CA VAL A 25 31.900 5.509 18.722 1.00 15.37 C ATOM 306 C VAL A 25 30.872 5.669 19.837 1.00 17.47 C ATOM 307 O VAL A 25 31.041 5.146 20.939 1.00 29.52 O ATOM 308 CB VAL A 25 31.627 4.207 17.963 1.00 23.36 C ATOM 309 CG1 VAL A 25 30.152 4.158 17.532 1.00 58.39 C ATOM 310 CG2 VAL A 25 32.527 4.148 16.724 1.00 55.25 C ATOM 0 H VAL A 25 33.506 4.647 19.772 1.00 22.44 H new ATOM 0 HA VAL A 25 31.817 6.351 18.035 1.00 15.37 H new ATOM 0 HB VAL A 25 31.839 3.356 18.610 1.00 23.36 H new ATOM 0 HG11 VAL A 25 29.961 3.230 16.992 1.00 58.39 H new ATOM 0 HG12 VAL A 25 29.513 4.202 18.414 1.00 58.39 H new ATOM 0 HG13 VAL A 25 29.934 5.007 16.883 1.00 58.39 H new ATOM 0 HG21 VAL A 25 32.337 3.223 16.180 1.00 55.25 H new ATOM 0 HG22 VAL A 25 32.313 5.000 16.078 1.00 55.25 H new ATOM 0 HG23 VAL A 25 33.572 4.180 17.032 1.00 55.25 H new ATOM 320 N THR A 26 29.808 6.410 19.536 1.00 13.60 N ATOM 321 CA THR A 26 28.739 6.667 20.504 1.00 21.19 C ATOM 322 C THR A 26 27.421 6.041 20.047 1.00 16.55 C ATOM 323 O THR A 26 27.014 6.195 18.896 1.00 11.43 O ATOM 324 CB THR A 26 28.561 8.174 20.655 1.00 27.07 C ATOM 325 OG1 THR A 26 29.755 8.732 21.185 1.00 34.75 O ATOM 326 CG2 THR A 26 27.393 8.470 21.596 1.00 44.39 C ATOM 0 H THR A 26 29.661 6.846 18.626 1.00 13.60 H new ATOM 0 HA THR A 26 29.015 6.220 21.459 1.00 21.19 H new ATOM 0 HB THR A 26 28.349 8.614 19.681 1.00 27.07 H new ATOM 0 HG1 THR A 26 29.597 9.667 21.432 1.00 34.75 H new ATOM 0 HG21 THR A 26 27.273 9.548 21.698 1.00 44.39 H new ATOM 0 HG22 THR A 26 26.479 8.040 21.187 1.00 44.39 H new ATOM 0 HG23 THR A 26 27.594 8.033 22.574 1.00 44.39 H new ATOM 334 N ARG A 27 26.758 5.337 20.967 1.00 22.38 N ATOM 335 CA ARG A 27 25.476 4.687 20.674 1.00 20.21 C ATOM 336 C ARG A 27 24.472 4.994 21.781 1.00 16.96 C ATOM 337 O ARG A 27 24.861 5.284 22.912 1.00 20.06 O ATOM 338 CB ARG A 27 25.676 3.172 20.574 1.00 22.14 C ATOM 339 CG ARG A 27 26.646 2.856 19.434 1.00124.30 C ATOM 340 CD ARG A 27 26.806 1.340 19.306 1.00109.38 C ATOM 341 NE ARG A 27 27.792 1.021 18.280 1.00227.73 N ATOM 342 CZ ARG A 27 27.466 1.004 16.992 1.00426.12 C ATOM 343 NH1 ARG A 27 28.367 0.714 16.094 1.00767.09 N1+ ATOM 344 NH2 ARG A 27 26.244 1.279 16.625 1.00581.78 N ATOM 0 H ARG A 27 27.087 5.202 21.923 1.00 22.38 H new ATOM 0 HA ARG A 27 25.094 5.067 19.726 1.00 20.21 H new ATOM 0 HB2 ARG A 27 26.066 2.784 21.515 1.00 22.14 H new ATOM 0 HB3 ARG A 27 24.720 2.680 20.398 1.00 22.14 H new ATOM 0 HG2 ARG A 27 26.273 3.273 18.499 1.00124.30 H new ATOM 0 HG3 ARG A 27 27.614 3.320 19.626 1.00124.30 H new ATOM 0 HD2 ARG A 27 27.116 0.918 20.262 1.00109.38 H new ATOM 0 HD3 ARG A 27 25.848 0.886 19.053 1.00109.38 H new ATOM 0 HE ARG A 27 28.750 0.807 18.556 1.00227.73 H new ATOM 0 HH11 ARG A 27 29.322 0.500 16.381 1.00767.09 H new ATOM 0 HH12 ARG A 27 28.116 0.701 15.105 1.00767.09 H new ATOM 0 HH21 ARG A 27 25.540 1.507 17.327 1.00581.78 H new ATOM 0 HH22 ARG A 27 25.993 1.266 15.636 1.00581.78 H new ATOM 358 N SER A 28 23.176 4.931 21.459 1.00 14.60 N ATOM 359 CA SER A 28 22.140 5.210 22.455 1.00 14.92 C ATOM 360 C SER A 28 20.926 4.316 22.235 1.00 12.12 C ATOM 361 O SER A 28 20.588 3.974 21.100 1.00 13.41 O ATOM 362 CB SER A 28 21.718 6.677 22.377 1.00 23.26 C ATOM 363 OG SER A 28 20.679 6.917 23.317 1.00146.32 O ATOM 0 H SER A 28 22.824 4.693 20.532 1.00 14.60 H new ATOM 0 HA SER A 28 22.552 5.004 23.443 1.00 14.92 H new ATOM 0 HB2 SER A 28 22.570 7.324 22.586 1.00 23.26 H new ATOM 0 HB3 SER A 28 21.376 6.916 21.370 1.00 23.26 H new ATOM 0 HG SER A 28 20.969 7.600 23.958 1.00146.32 H new ATOM 369 N CYS A 29 20.279 3.943 23.330 1.00 10.48 N ATOM 370 CA CYS A 29 19.103 3.086 23.267 1.00 9.97 C ATOM 371 C CYS A 29 18.483 2.955 24.657 1.00 11.60 C ATOM 372 O CYS A 29 19.118 2.441 25.580 1.00 15.64 O ATOM 373 CB CYS A 29 19.493 1.699 22.731 1.00 9.52 C ATOM 374 SG CYS A 29 18.083 0.953 21.900 1.00 10.40 S ATOM 0 H CYS A 29 20.549 4.221 24.274 1.00 10.48 H new ATOM 0 HA CYS A 29 18.372 3.532 22.593 1.00 9.97 H new ATOM 0 HB2 CYS A 29 20.330 1.788 22.039 1.00 9.52 H new ATOM 0 HB3 CYS A 29 19.824 1.061 23.551 1.00 9.52 H new ATOM 379 N GLU A 30 17.251 3.430 24.806 1.00 13.52 N ATOM 380 CA GLU A 30 16.570 3.365 26.098 1.00 17.41 C ATOM 381 C GLU A 30 15.884 2.016 26.284 1.00 10.81 C ATOM 382 O GLU A 30 15.537 1.343 25.315 1.00 23.22 O ATOM 383 CB GLU A 30 15.539 4.487 26.197 1.00 37.83 C ATOM 384 CG GLU A 30 16.254 5.838 26.123 1.00108.13 C ATOM 385 CD GLU A 30 17.088 6.055 27.382 1.00240.52 C ATOM 386 OE1 GLU A 30 16.846 5.363 28.356 1.00422.56 O ATOM 387 OE2 GLU A 30 17.959 6.910 27.349 1.00410.81 O1- ATOM 0 H GLU A 30 16.707 3.860 24.058 1.00 13.52 H new ATOM 0 HA GLU A 30 17.315 3.484 26.885 1.00 17.41 H new ATOM 0 HB2 GLU A 30 14.813 4.402 25.388 1.00 37.83 H new ATOM 0 HB3 GLU A 30 14.985 4.406 27.132 1.00 37.83 H new ATOM 0 HG2 GLU A 30 16.895 5.872 25.242 1.00108.13 H new ATOM 0 HG3 GLU A 30 15.524 6.640 26.018 1.00108.13 H new ATOM 394 N LYS A 31 15.691 1.630 27.545 1.00 11.96 N ATOM 395 CA LYS A 31 15.039 0.359 27.873 1.00 11.40 C ATOM 396 C LYS A 31 13.809 0.615 28.737 1.00 10.99 C ATOM 397 O LYS A 31 13.804 1.520 29.570 1.00 12.86 O ATOM 398 CB LYS A 31 16.014 -0.544 28.631 1.00 21.40 C ATOM 399 CG LYS A 31 17.205 -0.879 27.730 1.00 57.81 C ATOM 400 CD LYS A 31 18.181 -1.782 28.486 1.00115.52 C ATOM 401 CE LYS A 31 19.373 -2.111 27.586 1.00250.23 C ATOM 402 NZ LYS A 31 20.328 -2.985 28.325 1.00462.10 N1+ ATOM 0 H LYS A 31 15.976 2.178 28.357 1.00 11.96 H new ATOM 0 HA LYS A 31 14.735 -0.132 26.948 1.00 11.40 H new ATOM 0 HB2 LYS A 31 16.359 -0.045 29.537 1.00 21.40 H new ATOM 0 HB3 LYS A 31 15.511 -1.460 28.943 1.00 21.40 H new ATOM 0 HG2 LYS A 31 16.860 -1.377 26.824 1.00 57.81 H new ATOM 0 HG3 LYS A 31 17.708 0.037 27.419 1.00 57.81 H new ATOM 0 HD2 LYS A 31 18.523 -1.286 29.394 1.00115.52 H new ATOM 0 HD3 LYS A 31 17.680 -2.700 28.794 1.00115.52 H new ATOM 0 HE2 LYS A 31 19.031 -2.612 26.680 1.00250.23 H new ATOM 0 HE3 LYS A 31 19.871 -1.193 27.274 1.00250.23 H new ATOM 0 HZ1 LYS A 31 21.139 -3.209 27.713 1.00462.10 H new ATOM 0 HZ2 LYS A 31 20.663 -2.491 29.177 1.00462.10 H new ATOM 0 HZ3 LYS A 31 19.850 -3.866 28.602 1.00462.10 H new ATOM 416 N THR A 32 12.762 -0.181 28.526 1.00 15.51 N ATOM 417 CA THR A 32 11.525 -0.020 29.287 1.00 22.44 C ATOM 418 C THR A 32 11.568 -0.845 30.569 1.00 26.60 C ATOM 419 O THR A 32 11.685 -2.070 30.530 1.00 57.43 O ATOM 420 CB THR A 32 10.329 -0.462 28.437 1.00 56.28 C ATOM 421 OG1 THR A 32 10.261 0.336 27.265 1.00111.17 O ATOM 422 CG2 THR A 32 9.040 -0.295 29.243 1.00102.70 C ATOM 0 H THR A 32 12.745 -0.937 27.841 1.00 15.51 H new ATOM 0 HA THR A 32 11.419 1.032 29.550 1.00 22.44 H new ATOM 0 HB THR A 32 10.449 -1.509 28.158 1.00 56.28 H new ATOM 0 HG1 THR A 32 10.930 1.050 27.316 1.00111.17 H new ATOM 0 HG21 THR A 32 8.189 -0.609 28.638 1.00102.70 H new ATOM 0 HG22 THR A 32 9.092 -0.908 30.143 1.00102.70 H new ATOM 0 HG23 THR A 32 8.919 0.751 29.523 1.00102.70 H new ATOM 430 N THR A 33 11.464 -0.161 31.704 1.00 22.47 N ATOM 431 CA THR A 33 11.482 -0.827 33.003 1.00 41.60 C ATOM 432 C THR A 33 10.729 -0.019 34.021 1.00 38.03 C ATOM 433 O THR A 33 11.310 0.726 34.810 1.00 52.73 O ATOM 434 CB THR A 33 12.912 -1.055 33.483 1.00 63.25 C ATOM 435 OG1 THR A 33 13.632 0.168 33.418 1.00 96.20 O ATOM 436 CG2 THR A 33 13.595 -2.103 32.605 1.00121.65 C ATOM 0 H THR A 33 11.366 0.853 31.751 1.00 22.47 H new ATOM 0 HA THR A 33 10.996 -1.796 32.885 1.00 41.60 H new ATOM 0 HB THR A 33 12.894 -1.412 34.513 1.00 63.25 H new ATOM 0 HG1 THR A 33 13.189 0.838 33.979 1.00 96.20 H new ATOM 0 HG21 THR A 33 14.616 -2.261 32.954 1.00121.65 H new ATOM 0 HG22 THR A 33 13.043 -3.041 32.662 1.00121.65 H new ATOM 0 HG23 THR A 33 13.614 -1.756 31.572 1.00121.65 H new ATOM 444 N GLY A 34 9.424 -0.197 34.003 1.00 40.93 N ATOM 445 CA GLY A 34 8.567 0.494 34.935 1.00 45.59 C ATOM 446 C GLY A 34 8.339 1.935 34.499 1.00 40.97 C ATOM 447 O GLY A 34 7.564 2.668 35.115 1.00 82.17 O ATOM 0 H GLY A 34 8.937 -0.814 33.353 1.00 40.93 H new ATOM 0 HA2 GLY A 34 7.611 -0.024 35.008 1.00 45.59 H new ATOM 0 HA3 GLY A 34 9.015 0.477 35.928 1.00 45.59 H new ATOM 451 N ASN A 35 9.017 2.333 33.425 1.00 32.51 N ATOM 452 CA ASN A 35 8.885 3.686 32.898 1.00 33.20 C ATOM 453 C ASN A 35 9.324 3.733 31.437 1.00 23.17 C ATOM 454 O ASN A 35 10.200 2.976 31.020 1.00 27.01 O ATOM 455 CB ASN A 35 9.736 4.658 33.716 1.00 54.51 C ATOM 456 CG ASN A 35 9.341 4.598 35.180 1.00 80.73 C ATOM 457 OD1 ASN A 35 10.145 4.203 36.025 1.00117.80 O ATOM 458 ND2 ASN A 35 8.152 4.973 35.538 1.00220.46 N ATOM 0 H ASN A 35 9.662 1.738 32.905 1.00 32.51 H new ATOM 0 HA ASN A 35 7.837 3.979 32.966 1.00 33.20 H new ATOM 0 HB2 ASN A 35 10.792 4.409 33.606 1.00 54.51 H new ATOM 0 HB3 ASN A 35 9.607 5.672 33.338 1.00 54.51 H new ATOM 0 HD21 ASN A 35 7.882 4.941 36.521 1.00220.46 H new ATOM 0 HD22 ASN A 35 7.488 5.300 34.837 1.00220.46 H new ATOM 465 N PHE A 36 8.706 4.622 30.663 1.00 35.72 N ATOM 466 CA PHE A 36 9.024 4.766 29.251 1.00 33.41 C ATOM 467 C PHE A 36 9.884 6.006 29.017 1.00 28.51 C ATOM 468 O PHE A 36 9.661 7.051 29.628 1.00 45.23 O ATOM 469 CB PHE A 36 7.722 4.892 28.472 1.00 67.53 C ATOM 470 CG PHE A 36 6.925 3.619 28.624 1.00 86.71 C ATOM 471 CD1 PHE A 36 5.974 3.510 29.646 1.00106.51 C ATOM 472 CD2 PHE A 36 7.136 2.548 27.746 1.00 99.48 C ATOM 473 CE1 PHE A 36 5.233 2.331 29.790 1.00134.48 C ATOM 474 CE2 PHE A 36 6.394 1.370 27.890 1.00134.27 C ATOM 475 CZ PHE A 36 5.444 1.261 28.911 1.00149.48 C ATOM 0 H PHE A 36 7.979 5.255 30.996 1.00 35.72 H new ATOM 0 HA PHE A 36 9.584 3.893 28.916 1.00 33.41 H new ATOM 0 HB2 PHE A 36 7.146 5.741 28.839 1.00 67.53 H new ATOM 0 HB3 PHE A 36 7.931 5.080 27.419 1.00 67.53 H new ATOM 0 HD1 PHE A 36 5.812 4.336 30.323 1.00106.51 H new ATOM 0 HD2 PHE A 36 7.871 2.631 26.959 1.00 99.48 H new ATOM 0 HE1 PHE A 36 4.499 2.247 30.578 1.00134.48 H new ATOM 0 HE2 PHE A 36 6.555 0.545 27.212 1.00134.27 H new ATOM 0 HZ PHE A 36 4.873 0.351 29.022 1.00149.48 H new ATOM 485 N THR A 37 10.865 5.883 28.128 1.00 20.06 N ATOM 486 CA THR A 37 11.751 6.998 27.818 1.00 27.18 C ATOM 487 C THR A 37 12.427 6.782 26.467 1.00 41.87 C ATOM 488 O THR A 37 13.073 5.760 26.238 1.00169.86 O ATOM 489 CB THR A 37 12.814 7.142 28.914 1.00 26.52 C ATOM 490 OG1 THR A 37 13.943 7.827 28.389 1.00 81.95 O ATOM 491 CG2 THR A 37 13.237 5.758 29.414 1.00 75.69 C ATOM 0 H THR A 37 11.065 5.026 27.612 1.00 20.06 H new ATOM 0 HA THR A 37 11.158 7.911 27.771 1.00 27.18 H new ATOM 0 HB THR A 37 12.399 7.709 29.747 1.00 26.52 H new ATOM 0 HG1 THR A 37 14.623 7.921 29.088 1.00 81.95 H new ATOM 0 HG21 THR A 37 13.992 5.867 30.192 1.00 75.69 H new ATOM 0 HG22 THR A 37 12.370 5.237 29.820 1.00 75.69 H new ATOM 0 HG23 THR A 37 13.650 5.183 28.586 1.00 75.69 H new ATOM 499 N GLU A 38 12.265 7.754 25.578 1.00 26.53 N ATOM 500 CA GLU A 38 12.852 7.677 24.241 1.00 30.29 C ATOM 501 C GLU A 38 14.314 8.112 24.259 1.00 25.39 C ATOM 502 O GLU A 38 14.786 8.709 25.227 1.00 51.60 O ATOM 503 CB GLU A 38 12.067 8.570 23.277 1.00 54.82 C ATOM 504 CG GLU A 38 10.624 8.061 23.146 1.00165.84 C ATOM 505 CD GLU A 38 9.788 8.523 24.337 1.00292.92 C ATOM 506 OE1 GLU A 38 10.324 9.226 25.179 1.00414.19 O ATOM 507 OE2 GLU A 38 8.623 8.166 24.391 1.00537.65 O1- ATOM 0 H GLU A 38 11.733 8.606 25.756 1.00 26.53 H new ATOM 0 HA GLU A 38 12.802 6.640 23.908 1.00 30.29 H new ATOM 0 HB2 GLU A 38 12.067 9.598 23.639 1.00 54.82 H new ATOM 0 HB3 GLU A 38 12.549 8.576 22.300 1.00 54.82 H new ATOM 0 HG2 GLU A 38 10.184 8.430 22.219 1.00165.84 H new ATOM 0 HG3 GLU A 38 10.619 6.972 23.090 1.00165.84 H new ATOM 514 N CYS A 39 15.023 7.813 23.174 1.00 15.84 N ATOM 515 CA CYS A 39 16.433 8.176 23.056 1.00 14.30 C ATOM 516 C CYS A 39 16.588 9.700 23.093 1.00 22.31 C ATOM 517 O CYS A 39 15.683 10.422 22.678 1.00 32.92 O ATOM 518 CB CYS A 39 16.989 7.629 21.738 1.00 18.08 C ATOM 519 SG CYS A 39 15.889 8.096 20.379 1.00 17.41 S ATOM 0 H CYS A 39 14.645 7.321 22.364 1.00 15.84 H new ATOM 0 HA CYS A 39 16.987 7.746 23.891 1.00 14.30 H new ATOM 0 HB2 CYS A 39 17.990 8.023 21.562 1.00 18.08 H new ATOM 0 HB3 CYS A 39 17.078 6.544 21.791 1.00 18.08 H new ATOM 524 N PRO A 40 17.700 10.211 23.577 1.00 27.27 N ATOM 525 CA PRO A 40 17.928 11.682 23.651 1.00 47.66 C ATOM 526 C PRO A 40 18.265 12.277 22.286 1.00 71.54 C ATOM 527 O PRO A 40 18.992 11.677 21.495 1.00 87.70 O ATOM 528 CB PRO A 40 19.108 11.807 24.622 1.00 53.85 C ATOM 529 CG PRO A 40 19.890 10.551 24.417 1.00 46.04 C ATOM 530 CD PRO A 40 18.859 9.461 24.098 1.00 25.70 C ATOM 0 HA PRO A 40 17.043 12.227 23.979 1.00 47.66 H new ATOM 0 HB2 PRO A 40 19.710 12.690 24.405 1.00 53.85 H new ATOM 0 HB3 PRO A 40 18.767 11.899 25.653 1.00 53.85 H new ATOM 0 HG2 PRO A 40 20.604 10.664 23.601 1.00 46.04 H new ATOM 0 HG3 PRO A 40 20.463 10.298 25.309 1.00 46.04 H new ATOM 0 HD2 PRO A 40 19.241 8.753 23.362 1.00 25.70 H new ATOM 0 HD3 PRO A 40 18.597 8.887 24.987 1.00 25.70 H new ATOM 538 N GLY A 41 17.733 13.462 22.024 1.00105.24 N ATOM 539 CA GLY A 41 17.982 14.141 20.758 1.00147.55 C ATOM 540 C GLY A 41 19.462 14.462 20.596 1.00161.74 C ATOM 541 O GLY A 41 20.024 14.326 19.509 1.00244.37 O ATOM 0 H GLY A 41 17.128 13.973 22.667 1.00105.24 H new ATOM 0 HA2 GLY A 41 17.649 13.512 19.932 1.00147.55 H new ATOM 0 HA3 GLY A 41 17.399 15.061 20.713 1.00147.55 H new ATOM 545 N LEU A 42 20.087 14.890 21.690 1.00162.48 N ATOM 546 CA LEU A 42 21.511 15.237 21.684 1.00191.48 C ATOM 547 C LEU A 42 22.294 14.266 22.563 1.00166.66 C ATOM 548 O LEU A 42 21.808 13.828 23.606 1.00251.38 O ATOM 549 CB LEU A 42 21.702 16.662 22.212 1.00307.99 C ATOM 550 CG LEU A 42 20.867 17.645 21.382 1.00452.28 C ATOM 551 CD1 LEU A 42 21.026 19.053 21.964 1.00681.24 C ATOM 552 CD2 LEU A 42 21.341 17.635 19.918 1.00527.46 C ATOM 0 H LEU A 42 19.631 15.006 22.595 1.00162.48 H new ATOM 0 HA LEU A 42 21.880 15.174 20.660 1.00191.48 H new ATOM 0 HB2 LEU A 42 21.405 16.714 23.259 1.00307.99 H new ATOM 0 HB3 LEU A 42 22.756 16.938 22.166 1.00307.99 H new ATOM 0 HG LEU A 42 19.819 17.347 21.415 1.00452.28 H new ATOM 0 HD11 LEU A 42 20.435 19.757 21.379 1.00681.24 H new ATOM 0 HD12 LEU A 42 20.681 19.061 22.998 1.00681.24 H new ATOM 0 HD13 LEU A 42 22.076 19.344 21.930 1.00681.24 H new ATOM 0 HD21 LEU A 42 20.742 18.336 19.337 1.00527.46 H new ATOM 0 HD22 LEU A 42 22.390 17.929 19.873 1.00527.46 H new ATOM 0 HD23 LEU A 42 21.228 16.632 19.506 1.00527.46 H new