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= -0.0299 K(o=-0.03,f=-1.9!) USER MOD Single : A 15 CYS SG : rot 84:sc= -0.991 USER MOD Single : A 18 THR OG1 : rot 23:sc= -1.24! USER MOD Single : A 24 MET CE :methyl 156:sc= -0.0825 (180deg=-0.753) USER MOD Single : A 26 THR OG1 : rot -170:sc= -0.0591 USER MOD Single : A 28 SER OG : rot -150:sc= -0.299 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 65:sc= 1.22 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -2.39! C(o=-2.4!,f=-4!) USER MOD Single : A 37 THR OG1 : rot 173:sc= -1.14! USER MOD ----------------------------------------------------------------- ATOM 50 N GLU A 5 16.843 -0.844 13.599 1.00 41.67 N ATOM 51 CA GLU A 5 15.776 0.047 13.168 1.00 41.21 C ATOM 52 C GLU A 5 15.546 1.138 14.210 1.00 41.92 C ATOM 53 O GLU A 5 16.356 1.318 15.118 1.00 74.72 O ATOM 54 CB GLU A 5 14.497 -0.761 12.972 1.00 49.24 C ATOM 55 CG GLU A 5 14.144 -1.458 14.278 1.00 55.48 C ATOM 56 CD GLU A 5 13.025 -2.467 14.050 1.00 92.06 C ATOM 57 OE1 GLU A 5 12.576 -2.578 12.921 1.00206.49 O ATOM 58 OE2 GLU A 5 12.631 -3.114 15.008 1.00197.24 O1- ATOM 0 HA GLU A 5 16.059 0.519 12.227 1.00 41.21 H new ATOM 0 HB2 GLU A 5 13.682 -0.106 12.663 1.00 49.24 H new ATOM 0 HB3 GLU A 5 14.634 -1.496 12.179 1.00 49.24 H new ATOM 0 HG2 GLU A 5 15.023 -1.963 14.678 1.00 55.48 H new ATOM 0 HG3 GLU A 5 13.834 -0.722 15.020 1.00 55.48 H new ATOM 65 N ASN A 6 14.440 1.861 14.076 1.00 50.73 N ATOM 66 CA ASN A 6 14.128 2.929 15.020 1.00 71.04 C ATOM 67 C ASN A 6 14.001 2.362 16.431 1.00 65.17 C ATOM 68 O ASN A 6 14.454 2.972 17.400 1.00 94.86 O ATOM 69 CB ASN A 6 12.820 3.616 14.623 1.00 94.83 C ATOM 70 CG ASN A 6 13.030 4.448 13.362 1.00160.94 C ATOM 71 OD1 ASN A 6 14.163 4.798 13.030 1.00219.73 O ATOM 72 ND2 ASN A 6 12.001 4.785 12.634 1.00244.88 N ATOM 0 H ASN A 6 13.752 1.731 13.334 1.00 50.73 H new ATOM 0 HA ASN A 6 14.937 3.660 15.000 1.00 71.04 H new ATOM 0 HB2 ASN A 6 12.045 2.869 14.451 1.00 94.83 H new ATOM 0 HB3 ASN A 6 12.473 4.254 15.436 1.00 94.83 H new ATOM 0 HD21 ASN A 6 12.134 5.339 11.788 1.00244.88 H new ATOM 0 HD22 ASN A 6 11.063 4.494 12.911 1.00244.88 H new ATOM 79 N GLY A 7 13.386 1.184 16.535 1.00 51.80 N ATOM 80 CA GLY A 7 13.204 0.518 17.828 1.00 71.47 C ATOM 81 C GLY A 7 13.900 -0.836 17.830 1.00 41.04 C ATOM 82 O GLY A 7 13.260 -1.877 17.974 1.00 44.54 O ATOM 0 H GLY A 7 13.005 0.670 15.741 1.00 51.80 H new ATOM 0 HA2 GLY A 7 13.607 1.142 18.626 1.00 71.47 H new ATOM 0 HA3 GLY A 7 12.141 0.388 18.031 1.00 71.47 H new ATOM 86 N ASP A 8 15.214 -0.810 17.662 1.00 27.00 N ATOM 87 CA ASP A 8 16.001 -2.039 17.635 1.00 14.15 C ATOM 88 C ASP A 8 15.864 -2.798 18.947 1.00 9.37 C ATOM 89 O ASP A 8 15.663 -4.013 18.954 1.00 14.61 O ATOM 90 CB ASP A 8 17.473 -1.713 17.382 1.00 15.06 C ATOM 91 CG ASP A 8 18.281 -3.001 17.277 1.00 21.22 C ATOM 92 OD1 ASP A 8 19.446 -2.919 16.927 1.00119.56 O ATOM 93 OD2 ASP A 8 17.722 -4.051 17.549 1.00133.27 O1- ATOM 0 H ASP A 8 15.758 0.044 17.543 1.00 27.00 H new ATOM 0 HA ASP A 8 15.624 -2.667 16.828 1.00 14.15 H new ATOM 0 HB2 ASP A 8 17.573 -1.135 16.463 1.00 15.06 H new ATOM 0 HB3 ASP A 8 17.862 -1.095 18.191 1.00 15.06 H new ATOM 98 N CYS A 9 15.974 -2.078 20.054 1.00 5.93 N ATOM 99 CA CYS A 9 15.858 -2.700 21.367 1.00 7.54 C ATOM 100 C CYS A 9 14.471 -3.304 21.543 1.00 14.60 C ATOM 101 O CYS A 9 14.316 -4.410 22.059 1.00 25.78 O ATOM 102 CB CYS A 9 16.105 -1.670 22.457 1.00 6.63 C ATOM 103 SG CYS A 9 17.849 -1.223 22.436 1.00 10.91 S ATOM 0 H CYS A 9 16.142 -1.072 20.071 1.00 5.93 H new ATOM 0 HA CYS A 9 16.605 -3.490 21.443 1.00 7.54 H new ATOM 0 HB2 CYS A 9 15.486 -0.788 22.292 1.00 6.63 H new ATOM 0 HB3 CYS A 9 15.830 -2.075 23.431 1.00 6.63 H new ATOM 108 N ALA A 10 13.467 -2.558 21.098 1.00 16.26 N ATOM 109 CA ALA A 10 12.082 -3.001 21.189 1.00 32.04 C ATOM 110 C ALA A 10 11.181 -2.054 20.399 1.00 45.47 C ATOM 111 O ALA A 10 11.611 -0.976 19.990 1.00119.04 O ATOM 112 CB ALA A 10 11.636 -3.048 22.654 1.00 30.10 C ATOM 0 H ALA A 10 13.587 -1.640 20.669 1.00 16.26 H new ATOM 0 HA ALA A 10 12.004 -4.003 20.767 1.00 32.04 H new ATOM 0 HB1 ALA A 10 10.599 -3.380 22.708 1.00 30.10 H new ATOM 0 HB2 ALA A 10 12.269 -3.743 23.205 1.00 30.10 H new ATOM 0 HB3 ALA A 10 11.722 -2.054 23.092 1.00 30.10 H new ATOM 118 N ALA A 11 9.936 -2.461 20.182 1.00 30.62 N ATOM 119 CA ALA A 11 8.997 -1.632 19.434 1.00 35.24 C ATOM 120 C ALA A 11 8.778 -0.293 20.136 1.00 22.78 C ATOM 121 O ALA A 11 8.727 0.753 19.491 1.00 53.33 O ATOM 122 CB ALA A 11 7.660 -2.359 19.291 1.00 60.49 C ATOM 0 H ALA A 11 9.556 -3.349 20.509 1.00 30.62 H new ATOM 0 HA ALA A 11 9.418 -1.444 18.446 1.00 35.24 H new ATOM 0 HB1 ALA A 11 6.964 -1.734 18.732 1.00 60.49 H new ATOM 0 HB2 ALA A 11 7.812 -3.299 18.760 1.00 60.49 H new ATOM 0 HB3 ALA A 11 7.250 -2.564 20.280 1.00 60.49 H new ATOM 128 N ASP A 12 8.648 -0.334 21.460 1.00 18.98 N ATOM 129 CA ASP A 12 8.431 0.883 22.238 1.00 31.05 C ATOM 130 C ASP A 12 9.749 1.604 22.509 1.00 22.98 C ATOM 131 O ASP A 12 9.799 2.833 22.550 1.00 37.14 O ATOM 132 CB ASP A 12 7.757 0.537 23.568 1.00 48.35 C ATOM 133 CG ASP A 12 6.325 0.073 23.322 1.00104.83 C ATOM 134 OD1 ASP A 12 5.743 -0.496 24.230 1.00258.73 O ATOM 135 OD2 ASP A 12 5.833 0.292 22.227 1.00213.46 O1- ATOM 0 H ASP A 12 8.689 -1.190 22.013 1.00 18.98 H new ATOM 0 HA ASP A 12 7.787 1.545 21.659 1.00 31.05 H new ATOM 0 HB2 ASP A 12 8.319 -0.246 24.077 1.00 48.35 H new ATOM 0 HB3 ASP A 12 7.758 1.408 24.223 1.00 48.35 H new ATOM 140 N GLU A 13 10.813 0.830 22.701 1.00 17.60 N ATOM 141 CA GLU A 13 12.128 1.403 22.976 1.00 12.01 C ATOM 142 C GLU A 13 12.715 2.046 21.721 1.00 10.07 C ATOM 143 O GLU A 13 12.411 1.637 20.601 1.00 12.81 O ATOM 144 CB GLU A 13 13.071 0.311 23.484 1.00 11.74 C ATOM 145 CG GLU A 13 12.566 -0.206 24.833 1.00 13.49 C ATOM 146 CD GLU A 13 13.416 -1.384 25.294 1.00142.36 C ATOM 147 OE1 GLU A 13 12.842 -2.378 25.706 1.00339.06 O ATOM 148 OE2 GLU A 13 14.628 -1.276 25.226 1.00335.28 O1- ATOM 0 H GLU A 13 10.792 -0.189 22.672 1.00 17.60 H new ATOM 0 HA GLU A 13 12.015 2.174 23.738 1.00 12.01 H new ATOM 0 HB2 GLU A 13 13.121 -0.506 22.764 1.00 11.74 H new ATOM 0 HB3 GLU A 13 14.081 0.707 23.588 1.00 11.74 H new ATOM 0 HG2 GLU A 13 12.604 0.592 25.574 1.00 13.49 H new ATOM 0 HG3 GLU A 13 11.523 -0.512 24.747 1.00 13.49 H new ATOM 155 N CYS A 14 13.569 3.054 21.919 1.00 9.12 N ATOM 156 CA CYS A 14 14.212 3.753 20.805 1.00 10.69 C ATOM 157 C CYS A 14 15.666 3.318 20.692 1.00 9.56 C ATOM 158 O CYS A 14 16.262 2.897 21.677 1.00 13.62 O ATOM 159 CB CYS A 14 14.154 5.267 21.026 1.00 13.96 C ATOM 160 SG CYS A 14 15.151 6.096 19.761 1.00 42.96 S ATOM 0 H CYS A 14 13.831 3.404 22.841 1.00 9.12 H new ATOM 0 HA CYS A 14 13.683 3.503 19.885 1.00 10.69 H new ATOM 0 HB2 CYS A 14 13.122 5.614 20.977 1.00 13.96 H new ATOM 0 HB3 CYS A 14 14.527 5.515 22.020 1.00 13.96 H new ATOM 165 N CYS A 15 16.229 3.418 19.491 1.00 9.60 N ATOM 166 CA CYS A 15 17.622 3.027 19.270 1.00 9.28 C ATOM 167 C CYS A 15 18.239 3.913 18.195 1.00 9.92 C ATOM 168 O CYS A 15 17.660 4.093 17.124 1.00 13.31 O ATOM 169 CB CYS A 15 17.688 1.562 18.827 1.00 12.90 C ATOM 170 SG CYS A 15 19.386 0.948 18.993 1.00 39.11 S ATOM 0 H CYS A 15 15.748 3.763 18.660 1.00 9.60 H new ATOM 0 HA CYS A 15 18.177 3.146 20.200 1.00 9.28 H new ATOM 0 HB2 CYS A 15 17.012 0.958 19.433 1.00 12.90 H new ATOM 0 HB3 CYS A 15 17.357 1.470 17.792 1.00 12.90 H new ATOM 0 HG CYS A 15 19.589 0.559 20.217 1.00 39.11 H new ATOM 175 N VAL A 16 19.414 4.470 18.482 1.00 9.56 N ATOM 176 CA VAL A 16 20.088 5.340 17.520 1.00 11.99 C ATOM 177 C VAL A 16 21.601 5.221 17.662 1.00 7.73 C ATOM 178 O VAL A 16 22.138 5.288 18.767 1.00 8.83 O ATOM 179 CB VAL A 16 19.658 6.790 17.747 1.00 18.37 C ATOM 180 CG1 VAL A 16 20.206 7.287 19.086 1.00 39.61 C ATOM 181 CG2 VAL A 16 20.201 7.663 16.615 1.00115.21 C ATOM 0 H VAL A 16 19.914 4.337 19.361 1.00 9.56 H new ATOM 0 HA VAL A 16 19.808 5.032 16.513 1.00 11.99 H new ATOM 0 HB VAL A 16 18.570 6.847 17.762 1.00 18.37 H new ATOM 0 HG11 VAL A 16 19.898 8.320 19.244 1.00 39.61 H new ATOM 0 HG12 VAL A 16 19.817 6.665 19.892 1.00 39.61 H new ATOM 0 HG13 VAL A 16 21.294 7.230 19.077 1.00 39.61 H new ATOM 0 HG21 VAL A 16 19.896 8.697 16.775 1.00115.21 H new ATOM 0 HG22 VAL A 16 21.289 7.604 16.600 1.00115.21 H new ATOM 0 HG23 VAL A 16 19.806 7.311 15.662 1.00115.21 H new ATOM 191 N ASP A 17 22.284 5.044 16.532 1.00 14.34 N ATOM 192 CA ASP A 17 23.741 4.915 16.532 1.00 11.90 C ATOM 193 C ASP A 17 24.394 6.231 16.127 1.00 13.15 C ATOM 194 O ASP A 17 24.163 6.739 15.029 1.00 25.96 O ATOM 195 CB ASP A 17 24.166 3.822 15.551 1.00 20.80 C ATOM 196 CG ASP A 17 23.754 2.453 16.083 1.00 28.72 C ATOM 197 OD1 ASP A 17 23.420 2.372 17.254 1.00135.42 O ATOM 198 OD2 ASP A 17 23.779 1.508 15.312 1.00114.17 O1- ATOM 0 H ASP A 17 21.855 4.987 15.609 1.00 14.34 H new ATOM 0 HA ASP A 17 24.063 4.652 17.540 1.00 11.90 H new ATOM 0 HB2 ASP A 17 23.706 3.996 14.578 1.00 20.80 H new ATOM 0 HB3 ASP A 17 25.246 3.854 15.404 1.00 20.80 H new ATOM 203 N THR A 18 25.225 6.773 17.016 1.00 11.55 N ATOM 204 CA THR A 18 25.930 8.027 16.746 1.00 17.10 C ATOM 205 C THR A 18 27.403 7.749 16.491 1.00 10.63 C ATOM 206 O THR A 18 27.901 6.671 16.808 1.00 6.49 O ATOM 207 CB THR A 18 25.800 8.978 17.936 1.00 28.52 C ATOM 208 OG1 THR A 18 26.163 8.297 19.126 1.00 26.49 O ATOM 209 CG2 THR A 18 24.361 9.480 18.046 1.00 45.38 C ATOM 0 H THR A 18 25.427 6.365 17.929 1.00 11.55 H new ATOM 0 HA THR A 18 25.485 8.490 15.865 1.00 17.10 H new ATOM 0 HB THR A 18 26.462 9.831 17.790 1.00 28.52 H new ATOM 0 HG1 THR A 18 26.742 7.538 18.905 1.00 26.49 H new ATOM 0 HG21 THR A 18 24.276 10.157 18.896 1.00 45.38 H new ATOM 0 HG22 THR A 18 24.089 10.009 17.132 1.00 45.38 H new ATOM 0 HG23 THR A 18 23.690 8.633 18.188 1.00 45.38 H new ATOM 217 N VAL A 19 28.091 8.736 15.935 1.00 16.32 N ATOM 218 CA VAL A 19 29.500 8.618 15.649 1.00 13.34 C ATOM 219 C VAL A 19 29.984 9.884 14.977 1.00 25.88 C ATOM 220 O VAL A 19 29.548 10.249 13.885 1.00 42.11 O ATOM 221 CB VAL A 19 29.806 7.409 14.763 1.00 15.48 C ATOM 222 CG1 VAL A 19 28.884 7.402 13.539 1.00 29.06 C ATOM 223 CG2 VAL A 19 31.270 7.484 14.308 1.00 20.67 C ATOM 0 H VAL A 19 27.684 9.634 15.673 1.00 16.32 H new ATOM 0 HA VAL A 19 30.023 8.471 16.594 1.00 13.34 H new ATOM 0 HB VAL A 19 29.639 6.493 15.329 1.00 15.48 H new ATOM 0 HG11 VAL A 19 29.112 6.537 12.917 1.00 29.06 H new ATOM 0 HG12 VAL A 19 27.846 7.350 13.866 1.00 29.06 H new ATOM 0 HG13 VAL A 19 29.038 8.314 12.962 1.00 29.06 H new ATOM 0 HG21 VAL A 19 31.499 6.626 13.675 1.00 20.67 H new ATOM 0 HG22 VAL A 19 31.429 8.403 13.744 1.00 20.67 H new ATOM 0 HG23 VAL A 19 31.923 7.476 15.181 1.00 20.67 H new ATOM 233 N PHE A 20 30.884 10.544 15.660 1.00 24.58 N ATOM 234 CA PHE A 20 31.467 11.787 15.187 1.00 40.34 C ATOM 235 C PHE A 20 32.816 11.530 14.532 1.00 40.37 C ATOM 236 O PHE A 20 33.047 11.929 13.390 1.00 66.02 O ATOM 237 CB PHE A 20 31.632 12.755 16.371 1.00 48.79 C ATOM 238 CG PHE A 20 31.907 11.992 17.659 1.00 35.75 C ATOM 239 CD1 PHE A 20 30.913 11.180 18.238 1.00 30.20 C ATOM 240 CD2 PHE A 20 33.155 12.112 18.285 1.00 40.95 C ATOM 241 CE1 PHE A 20 31.176 10.498 19.428 1.00 30.41 C ATOM 242 CE2 PHE A 20 33.413 11.424 19.476 1.00 45.84 C ATOM 243 CZ PHE A 20 32.424 10.618 20.047 1.00 40.81 C ATOM 0 H PHE A 20 31.239 10.238 16.566 1.00 24.58 H new ATOM 0 HA PHE A 20 30.804 12.229 14.443 1.00 40.34 H new ATOM 0 HB2 PHE A 20 32.451 13.446 16.170 1.00 48.79 H new ATOM 0 HB3 PHE A 20 30.729 13.355 16.484 1.00 48.79 H new ATOM 0 HD1 PHE A 20 29.948 11.085 17.762 1.00 30.20 H new ATOM 0 HD2 PHE A 20 33.919 12.737 17.847 1.00 40.95 H new ATOM 0 HE1 PHE A 20 30.413 9.876 19.872 1.00 30.41 H new ATOM 0 HE2 PHE A 20 34.377 11.516 19.954 1.00 45.84 H new ATOM 0 HZ PHE A 20 32.624 10.088 20.966 1.00 40.81 H new ATOM 253 N GLU A 21 33.715 10.894 15.275 1.00 41.31 N ATOM 254 CA GLU A 21 35.046 10.618 14.793 1.00 56.16 C ATOM 255 C GLU A 21 35.314 9.124 14.728 1.00 58.61 C ATOM 256 O GLU A 21 34.438 8.305 15.004 1.00201.19 O ATOM 257 CB GLU A 21 36.010 11.280 15.750 1.00 57.37 C ATOM 258 CG GLU A 21 35.948 10.585 17.112 1.00193.56 C ATOM 259 CD GLU A 21 36.671 11.429 18.156 1.00304.62 C ATOM 260 OE1 GLU A 21 36.600 11.081 19.323 1.00451.81 O ATOM 261 OE2 GLU A 21 37.286 12.411 17.774 1.00442.88 O1- ATOM 0 H GLU A 21 33.535 10.560 16.222 1.00 41.31 H new ATOM 0 HA GLU A 21 35.165 11.005 13.781 1.00 56.16 H new ATOM 0 HB2 GLU A 21 37.024 11.230 15.352 1.00 57.37 H new ATOM 0 HB3 GLU A 21 35.762 12.336 15.859 1.00 57.37 H new ATOM 0 HG2 GLU A 21 34.909 10.436 17.407 1.00193.56 H new ATOM 0 HG3 GLU A 21 36.406 9.598 17.048 1.00193.56 H new ATOM 268 N GLY A 22 36.538 8.784 14.353 1.00 86.70 N ATOM 269 CA GLY A 22 36.945 7.382 14.239 1.00104.66 C ATOM 270 C GLY A 22 37.592 6.891 15.529 1.00 71.50 C ATOM 271 O GLY A 22 37.805 5.692 15.713 1.00 89.87 O ATOM 0 H GLY A 22 37.270 9.456 14.121 1.00 86.70 H new ATOM 0 HA2 GLY A 22 36.076 6.766 14.007 1.00104.66 H new ATOM 0 HA3 GLY A 22 37.646 7.270 13.412 1.00104.66 H new ATOM 275 N ASP A 23 37.911 7.825 16.414 1.00 44.68 N ATOM 276 CA ASP A 23 38.542 7.485 17.683 1.00 43.33 C ATOM 277 C ASP A 23 37.640 6.590 18.523 1.00 37.55 C ATOM 278 O ASP A 23 38.094 5.607 19.108 1.00 61.37 O ATOM 279 CB ASP A 23 38.858 8.761 18.463 1.00 40.74 C ATOM 280 CG ASP A 23 39.679 8.425 19.704 1.00141.86 C ATOM 281 OD1 ASP A 23 40.168 9.348 20.334 1.00328.18 O ATOM 282 OD2 ASP A 23 39.806 7.250 20.005 1.00304.58 O1- ATOM 0 H ASP A 23 37.744 8.822 16.278 1.00 44.68 H new ATOM 0 HA ASP A 23 39.463 6.944 17.468 1.00 43.33 H new ATOM 0 HB2 ASP A 23 39.409 9.457 17.830 1.00 40.74 H new ATOM 0 HB3 ASP A 23 37.932 9.258 18.753 1.00 40.74 H new ATOM 287 N MET A 24 36.362 6.944 18.589 1.00 23.24 N ATOM 288 CA MET A 24 35.400 6.173 19.374 1.00 32.50 C ATOM 289 C MET A 24 33.985 6.356 18.835 1.00 25.13 C ATOM 290 O MET A 24 33.617 7.439 18.380 1.00 54.40 O ATOM 291 CB MET A 24 35.451 6.622 20.836 1.00 47.36 C ATOM 292 CG MET A 24 34.467 5.797 21.667 1.00151.73 C ATOM 293 SD MET A 24 34.653 6.219 23.419 1.00209.23 S ATOM 294 CE MET A 24 33.971 7.895 23.338 1.00243.29 C ATOM 0 H MET A 24 35.967 7.755 18.112 1.00 23.24 H new ATOM 0 HA MET A 24 35.665 5.118 19.301 1.00 32.50 H new ATOM 0 HB2 MET A 24 36.461 6.502 21.228 1.00 47.36 H new ATOM 0 HB3 MET A 24 35.204 7.681 20.909 1.00 47.36 H new ATOM 0 HG2 MET A 24 33.446 5.993 21.341 1.00151.73 H new ATOM 0 HG3 MET A 24 34.650 4.733 21.517 1.00151.73 H new ATOM 0 HE1 MET A 24 33.597 8.184 24.320 1.00243.29 H new ATOM 0 HE2 MET A 24 34.751 8.591 23.028 1.00243.29 H new ATOM 0 HE3 MET A 24 33.154 7.921 22.617 1.00243.29 H new ATOM 304 N VAL A 25 33.190 5.287 18.900 1.00 22.44 N ATOM 305 CA VAL A 25 31.804 5.323 18.428 1.00 15.37 C ATOM 306 C VAL A 25 30.844 5.396 19.610 1.00 17.47 C ATOM 307 O VAL A 25 31.118 4.865 20.686 1.00 29.52 O ATOM 308 CB VAL A 25 31.494 4.078 17.591 1.00 23.36 C ATOM 309 CG1 VAL A 25 29.990 4.035 17.258 1.00 58.39 C ATOM 310 CG2 VAL A 25 32.312 4.128 16.297 1.00 55.25 C ATOM 0 H VAL A 25 33.482 4.385 19.275 1.00 22.44 H new ATOM 0 HA VAL A 25 31.676 6.210 17.808 1.00 15.37 H new ATOM 0 HB VAL A 25 31.756 3.183 18.155 1.00 23.36 H new ATOM 0 HG11 VAL A 25 29.774 3.148 16.663 1.00 58.39 H new ATOM 0 HG12 VAL A 25 29.414 4.001 18.182 1.00 58.39 H new ATOM 0 HG13 VAL A 25 29.717 4.926 16.693 1.00 58.39 H new ATOM 0 HG21 VAL A 25 32.096 3.245 15.696 1.00 55.25 H new ATOM 0 HG22 VAL A 25 32.048 5.023 15.734 1.00 55.25 H new ATOM 0 HG23 VAL A 25 33.375 4.152 16.539 1.00 55.25 H new ATOM 320 N THR A 26 29.719 6.079 19.402 1.00 13.60 N ATOM 321 CA THR A 26 28.708 6.251 20.447 1.00 21.19 C ATOM 322 C THR A 26 27.343 5.749 19.987 1.00 16.55 C ATOM 323 O THR A 26 26.942 5.959 18.841 1.00 11.43 O ATOM 324 CB THR A 26 28.611 7.732 20.802 1.00 27.07 C ATOM 325 OG1 THR A 26 29.856 8.162 21.335 1.00 34.75 O ATOM 326 CG2 THR A 26 27.507 7.950 21.840 1.00 44.39 C ATOM 0 H THR A 26 29.483 6.525 18.515 1.00 13.60 H new ATOM 0 HA THR A 26 29.006 5.668 21.318 1.00 21.19 H new ATOM 0 HB THR A 26 28.372 8.306 19.906 1.00 27.07 H new ATOM 0 HG1 THR A 26 29.758 9.062 21.710 1.00 34.75 H new ATOM 0 HG21 THR A 26 27.445 9.010 22.088 1.00 44.39 H new ATOM 0 HG22 THR A 26 26.553 7.616 21.432 1.00 44.39 H new ATOM 0 HG23 THR A 26 27.736 7.380 22.740 1.00 44.39 H new ATOM 334 N ARG A 27 26.629 5.088 20.897 1.00 22.38 N ATOM 335 CA ARG A 27 25.299 4.557 20.600 1.00 20.21 C ATOM 336 C ARG A 27 24.421 4.636 21.846 1.00 16.96 C ATOM 337 O ARG A 27 24.930 4.758 22.960 1.00 20.06 O ATOM 338 CB ARG A 27 25.408 3.102 20.137 1.00 22.14 C ATOM 339 CG ARG A 27 25.925 2.237 21.288 1.00124.30 C ATOM 340 CD ARG A 27 26.299 0.852 20.758 1.00109.38 C ATOM 341 NE ARG A 27 27.454 0.945 19.873 1.00227.73 N ATOM 342 CZ ARG A 27 27.841 -0.092 19.138 1.00426.12 C ATOM 343 NH1 ARG A 27 28.878 0.015 18.352 1.00767.09 N1+ ATOM 344 NH2 ARG A 27 27.184 -1.216 19.199 1.00581.78 N ATOM 0 H ARG A 27 26.950 4.907 21.848 1.00 22.38 H new ATOM 0 HA ARG A 27 24.849 5.151 19.805 1.00 20.21 H new ATOM 0 HB2 ARG A 27 24.434 2.741 19.806 1.00 22.14 H new ATOM 0 HB3 ARG A 27 26.082 3.031 19.283 1.00 22.14 H new ATOM 0 HG2 ARG A 27 26.793 2.708 21.749 1.00124.30 H new ATOM 0 HG3 ARG A 27 25.162 2.148 22.061 1.00124.30 H new ATOM 0 HD2 ARG A 27 26.523 0.185 21.590 1.00109.38 H new ATOM 0 HD3 ARG A 27 25.454 0.420 20.221 1.00109.38 H new ATOM 0 HE ARG A 27 27.974 1.821 19.817 1.00227.73 H new ATOM 0 HH11 ARG A 27 29.391 0.895 18.302 1.00767.09 H new ATOM 0 HH12 ARG A 27 29.175 -0.781 17.788 1.00767.09 H new ATOM 0 HH21 ARG A 27 26.372 -1.300 19.811 1.00581.78 H new ATOM 0 HH22 ARG A 27 27.481 -2.012 18.635 1.00581.78 H new ATOM 358 N SER A 28 23.103 4.574 21.658 1.00 14.60 N ATOM 359 CA SER A 28 22.177 4.650 22.788 1.00 14.92 C ATOM 360 C SER A 28 20.904 3.868 22.498 1.00 12.12 C ATOM 361 O SER A 28 20.597 3.563 21.346 1.00 13.41 O ATOM 362 CB SER A 28 21.826 6.110 23.073 1.00 23.26 C ATOM 363 OG SER A 28 21.094 6.639 21.975 1.00146.32 O ATOM 0 H SER A 28 22.657 4.473 20.746 1.00 14.60 H new ATOM 0 HA SER A 28 22.663 4.213 23.660 1.00 14.92 H new ATOM 0 HB2 SER A 28 21.237 6.183 23.987 1.00 23.26 H new ATOM 0 HB3 SER A 28 22.735 6.690 23.233 1.00 23.26 H new ATOM 0 HG SER A 28 21.268 7.600 21.898 1.00146.32 H new ATOM 369 N CYS A 29 20.163 3.550 23.555 1.00 10.48 N ATOM 370 CA CYS A 29 18.919 2.808 23.407 1.00 9.97 C ATOM 371 C CYS A 29 18.157 2.798 24.731 1.00 11.60 C ATOM 372 O CYS A 29 18.709 2.449 25.774 1.00 15.64 O ATOM 373 CB CYS A 29 19.216 1.370 22.949 1.00 9.52 C ATOM 374 SG CYS A 29 17.828 0.738 21.996 1.00 10.40 S ATOM 0 H CYS A 29 20.401 3.793 24.516 1.00 10.48 H new ATOM 0 HA CYS A 29 18.301 3.294 22.652 1.00 9.97 H new ATOM 0 HB2 CYS A 29 20.123 1.351 22.345 1.00 9.52 H new ATOM 0 HB3 CYS A 29 19.396 0.732 23.815 1.00 9.52 H new ATOM 379 N GLU A 30 16.890 3.195 24.682 1.00 13.52 N ATOM 380 CA GLU A 30 16.067 3.240 25.885 1.00 17.41 C ATOM 381 C GLU A 30 15.627 1.842 26.303 1.00 10.81 C ATOM 382 O GLU A 30 15.482 0.949 25.470 1.00 23.22 O ATOM 383 CB GLU A 30 14.830 4.102 25.643 1.00 37.83 C ATOM 384 CG GLU A 30 15.257 5.523 25.283 1.00108.13 C ATOM 385 CD GLU A 30 15.909 6.192 26.488 1.00240.52 C ATOM 386 OE1 GLU A 30 15.760 5.672 27.582 1.00422.56 O ATOM 387 OE2 GLU A 30 16.545 7.216 26.302 1.00410.81 O1- ATOM 0 H GLU A 30 16.413 3.488 23.829 1.00 13.52 H new ATOM 0 HA GLU A 30 16.669 3.672 26.684 1.00 17.41 H new ATOM 0 HB2 GLU A 30 14.230 3.677 24.838 1.00 37.83 H new ATOM 0 HB3 GLU A 30 14.203 4.115 26.535 1.00 37.83 H new ATOM 0 HG2 GLU A 30 15.956 5.501 24.447 1.00108.13 H new ATOM 0 HG3 GLU A 30 14.391 6.101 24.960 1.00108.13 H new ATOM 394 N LYS A 31 15.403 1.671 27.605 1.00 11.96 N ATOM 395 CA LYS A 31 14.961 0.387 28.149 1.00 11.40 C ATOM 396 C LYS A 31 13.720 0.587 29.008 1.00 10.99 C ATOM 397 O LYS A 31 13.629 1.548 29.770 1.00 12.86 O ATOM 398 CB LYS A 31 16.067 -0.235 29.001 1.00 21.40 C ATOM 399 CG LYS A 31 17.314 -0.457 28.140 1.00 57.81 C ATOM 400 CD LYS A 31 18.338 -1.311 28.899 1.00115.52 C ATOM 401 CE LYS A 31 18.968 -0.494 30.031 1.00250.23 C ATOM 402 NZ LYS A 31 20.118 -1.250 30.604 1.00462.10 N1+ ATOM 0 H LYS A 31 15.520 2.405 28.303 1.00 11.96 H new ATOM 0 HA LYS A 31 14.728 -0.280 27.319 1.00 11.40 H new ATOM 0 HB2 LYS A 31 16.304 0.418 29.841 1.00 21.40 H new ATOM 0 HB3 LYS A 31 15.728 -1.183 29.420 1.00 21.40 H new ATOM 0 HG2 LYS A 31 17.038 -0.950 27.208 1.00 57.81 H new ATOM 0 HG3 LYS A 31 17.756 0.503 27.874 1.00 57.81 H new ATOM 0 HD2 LYS A 31 17.853 -2.198 29.306 1.00115.52 H new ATOM 0 HD3 LYS A 31 19.113 -1.657 28.215 1.00115.52 H new ATOM 0 HE2 LYS A 31 19.305 0.472 29.654 1.00250.23 H new ATOM 0 HE3 LYS A 31 18.228 -0.293 30.806 1.00250.23 H new ATOM 0 HZ1 LYS A 31 20.548 -0.698 31.373 1.00462.10 H new ATOM 0 HZ2 LYS A 31 19.783 -2.161 30.977 1.00462.10 H new ATOM 0 HZ3 LYS A 31 20.826 -1.420 29.862 1.00462.10 H new ATOM 416 N THR A 32 12.769 -0.326 28.880 1.00 15.51 N ATOM 417 CA THR A 32 11.534 -0.239 29.651 1.00 22.44 C ATOM 418 C THR A 32 11.801 -0.555 31.119 1.00 26.60 C ATOM 419 O THR A 32 11.378 -1.592 31.630 1.00 57.43 O ATOM 420 CB THR A 32 10.496 -1.214 29.092 1.00 56.28 C ATOM 421 OG1 THR A 32 10.884 -2.546 29.400 1.00111.17 O ATOM 422 CG2 THR A 32 10.397 -1.045 27.576 1.00102.70 C ATOM 0 H THR A 32 12.826 -1.130 28.255 1.00 15.51 H new ATOM 0 HA THR A 32 11.148 0.777 29.574 1.00 22.44 H new ATOM 0 HB THR A 32 9.525 -1.006 29.541 1.00 56.28 H new ATOM 0 HG1 THR A 32 10.865 -2.676 30.371 1.00111.17 H new ATOM 0 HG21 THR A 32 9.657 -1.740 27.180 1.00102.70 H new ATOM 0 HG22 THR A 32 10.096 -0.024 27.343 1.00102.70 H new ATOM 0 HG23 THR A 32 11.367 -1.250 27.123 1.00102.70 H new ATOM 430 N THR A 33 12.502 0.352 31.792 1.00 22.47 N ATOM 431 CA THR A 33 12.819 0.172 33.206 1.00 41.60 C ATOM 432 C THR A 33 11.626 0.508 34.050 1.00 38.03 C ATOM 433 O THR A 33 11.721 1.195 35.066 1.00 52.73 O ATOM 434 CB THR A 33 13.992 1.062 33.592 1.00 63.25 C ATOM 435 OG1 THR A 33 14.964 1.038 32.555 1.00 96.20 O ATOM 436 CG2 THR A 33 14.624 0.572 34.899 1.00121.65 C ATOM 0 H THR A 33 12.860 1.216 31.384 1.00 22.47 H new ATOM 0 HA THR A 33 13.090 -0.870 33.376 1.00 41.60 H new ATOM 0 HB THR A 33 13.632 2.081 33.736 1.00 63.25 H new ATOM 0 HG1 THR A 33 15.719 1.612 32.801 1.00 96.20 H new ATOM 0 HG21 THR A 33 15.461 1.218 35.163 1.00121.65 H new ATOM 0 HG22 THR A 33 13.880 0.599 35.695 1.00121.65 H new ATOM 0 HG23 THR A 33 14.981 -0.450 34.770 1.00121.65 H new ATOM 444 N GLY A 34 10.502 0.003 33.614 1.00 40.93 N ATOM 445 CA GLY A 34 9.266 0.223 34.323 1.00 45.59 C ATOM 446 C GLY A 34 8.677 1.574 33.943 1.00 40.97 C ATOM 447 O GLY A 34 7.603 1.956 34.410 1.00 82.17 O ATOM 0 H GLY A 34 10.415 -0.564 32.771 1.00 40.93 H new ATOM 0 HA2 GLY A 34 8.557 -0.571 34.088 1.00 45.59 H new ATOM 0 HA3 GLY A 34 9.443 0.184 35.398 1.00 45.59 H new ATOM 451 N ASN A 35 9.394 2.284 33.075 1.00 32.51 N ATOM 452 CA ASN A 35 8.957 3.593 32.602 1.00 33.20 C ATOM 453 C ASN A 35 9.463 3.823 31.183 1.00 23.17 C ATOM 454 O ASN A 35 10.575 3.419 30.838 1.00 27.01 O ATOM 455 CB ASN A 35 9.490 4.693 33.521 1.00 54.51 C ATOM 456 CG ASN A 35 8.988 4.472 34.944 1.00 80.73 C ATOM 457 OD1 ASN A 35 7.804 4.208 35.152 1.00117.80 O ATOM 458 ND2 ASN A 35 9.825 4.561 35.942 1.00220.46 N ATOM 0 H ASN A 35 10.283 1.972 32.684 1.00 32.51 H new ATOM 0 HA ASN A 35 7.867 3.623 32.609 1.00 33.20 H new ATOM 0 HB2 ASN A 35 10.580 4.694 33.507 1.00 54.51 H new ATOM 0 HB3 ASN A 35 9.166 5.669 33.160 1.00 54.51 H new ATOM 0 HD21 ASN A 35 9.498 4.412 36.897 1.00220.46 H new ATOM 0 HD22 ASN A 35 10.806 4.780 35.767 1.00220.46 H new ATOM 465 N PHE A 36 8.639 4.467 30.359 1.00 35.72 N ATOM 466 CA PHE A 36 9.003 4.740 28.976 1.00 33.41 C ATOM 467 C PHE A 36 9.627 6.126 28.848 1.00 28.51 C ATOM 468 O PHE A 36 9.144 7.092 29.439 1.00 45.23 O ATOM 469 CB PHE A 36 7.746 4.664 28.117 1.00 67.53 C ATOM 470 CG PHE A 36 7.226 3.248 28.115 1.00 86.71 C ATOM 471 CD1 PHE A 36 6.330 2.834 29.106 1.00106.51 C ATOM 472 CD2 PHE A 36 7.638 2.350 27.123 1.00 99.48 C ATOM 473 CE1 PHE A 36 5.844 1.521 29.107 1.00134.48 C ATOM 474 CE2 PHE A 36 7.152 1.038 27.124 1.00134.27 C ATOM 475 CZ PHE A 36 6.255 0.623 28.115 1.00149.48 C ATOM 0 H PHE A 36 7.716 4.808 30.628 1.00 35.72 H new ATOM 0 HA PHE A 36 9.734 4.003 28.644 1.00 33.41 H new ATOM 0 HB2 PHE A 36 6.986 5.342 28.505 1.00 67.53 H new ATOM 0 HB3 PHE A 36 7.968 4.983 27.099 1.00 67.53 H new ATOM 0 HD1 PHE A 36 6.013 3.527 29.871 1.00106.51 H new ATOM 0 HD2 PHE A 36 8.330 2.670 26.358 1.00 99.48 H new ATOM 0 HE1 PHE A 36 5.153 1.201 29.873 1.00134.48 H new ATOM 0 HE2 PHE A 36 7.469 0.345 26.359 1.00134.27 H new ATOM 0 HZ PHE A 36 5.880 -0.390 28.114 1.00149.48 H new ATOM 485 N THR A 37 10.706 6.216 28.070 1.00 20.06 N ATOM 486 CA THR A 37 11.399 7.480 27.859 1.00 27.18 C ATOM 487 C THR A 37 11.694 7.662 26.377 1.00 41.87 C ATOM 488 O THR A 37 10.958 7.174 25.521 1.00169.86 O ATOM 489 CB THR A 37 12.710 7.491 28.649 1.00 26.52 C ATOM 490 OG1 THR A 37 13.646 6.629 28.018 1.00 81.95 O ATOM 491 CG2 THR A 37 12.451 7.007 30.076 1.00 75.69 C ATOM 0 H THR A 37 11.117 5.424 27.576 1.00 20.06 H new ATOM 0 HA THR A 37 10.765 8.297 28.204 1.00 27.18 H new ATOM 0 HB THR A 37 13.110 8.505 28.678 1.00 26.52 H new ATOM 0 HG1 THR A 37 14.518 6.716 28.456 1.00 81.95 H new ATOM 0 HG21 THR A 37 13.385 7.015 30.638 1.00 75.69 H new ATOM 0 HG22 THR A 37 11.731 7.667 30.559 1.00 75.69 H new ATOM 0 HG23 THR A 37 12.052 5.993 30.050 1.00 75.69 H new ATOM 499 N GLU A 38 12.777 8.368 26.086 1.00 26.53 N ATOM 500 CA GLU A 38 13.181 8.621 24.701 1.00 30.29 C ATOM 501 C GLU A 38 14.702 8.630 24.574 1.00 25.39 C ATOM 502 O GLU A 38 15.407 9.119 25.457 1.00 51.60 O ATOM 503 CB GLU A 38 12.630 9.970 24.229 1.00 54.82 C ATOM 504 CG GLU A 38 11.102 9.912 24.157 1.00165.84 C ATOM 505 CD GLU A 38 10.555 11.242 23.650 1.00292.92 C ATOM 506 OE1 GLU A 38 11.342 12.160 23.485 1.00414.19 O ATOM 507 OE2 GLU A 38 9.356 11.324 23.436 1.00537.65 O1- ATOM 0 H GLU A 38 13.395 8.778 26.787 1.00 26.53 H new ATOM 0 HA GLU A 38 12.777 7.821 24.080 1.00 30.29 H new ATOM 0 HB2 GLU A 38 12.941 10.759 24.914 1.00 54.82 H new ATOM 0 HB3 GLU A 38 13.040 10.218 23.250 1.00 54.82 H new ATOM 0 HG2 GLU A 38 10.791 9.105 23.494 1.00165.84 H new ATOM 0 HG3 GLU A 38 10.691 9.692 25.142 1.00165.84 H new ATOM 514 N CYS A 39 15.199 8.098 23.460 1.00 15.84 N ATOM 515 CA CYS A 39 16.635 8.060 23.214 1.00 14.30 C ATOM 516 C CYS A 39 17.170 9.488 23.071 1.00 22.31 C ATOM 517 O CYS A 39 16.441 10.379 22.636 1.00 32.92 O ATOM 518 CB CYS A 39 16.911 7.267 21.934 1.00 18.08 C ATOM 519 SG CYS A 39 15.772 7.810 20.636 1.00 17.41 S ATOM 0 H CYS A 39 14.631 7.690 22.718 1.00 15.84 H new ATOM 0 HA CYS A 39 17.137 7.575 24.051 1.00 14.30 H new ATOM 0 HB2 CYS A 39 17.942 7.417 21.615 1.00 18.08 H new ATOM 0 HB3 CYS A 39 16.787 6.200 22.120 1.00 18.08 H new ATOM 524 N PRO A 40 18.409 9.735 23.426 1.00 27.27 N ATOM 525 CA PRO A 40 19.003 11.100 23.325 1.00 47.66 C ATOM 526 C PRO A 40 19.290 11.494 21.879 1.00 71.54 C ATOM 527 O PRO A 40 19.910 10.741 21.126 1.00 87.70 O ATOM 528 CB PRO A 40 20.294 10.992 24.145 1.00 53.85 C ATOM 529 CG PRO A 40 20.689 9.554 24.038 1.00 46.04 C ATOM 530 CD PRO A 40 19.380 8.761 23.957 1.00 25.70 C ATOM 0 HA PRO A 40 18.330 11.874 23.693 1.00 47.66 H new ATOM 0 HB2 PRO A 40 21.071 11.647 23.750 1.00 53.85 H new ATOM 0 HB3 PRO A 40 20.130 11.282 25.183 1.00 53.85 H new ATOM 0 HG2 PRO A 40 21.304 9.383 23.154 1.00 46.04 H new ATOM 0 HG3 PRO A 40 21.279 9.246 24.901 1.00 46.04 H new ATOM 0 HD2 PRO A 40 19.477 7.895 23.302 1.00 25.70 H new ATOM 0 HD3 PRO A 40 19.078 8.388 24.935 1.00 25.70 H new ATOM 538 N GLY A 41 18.838 12.680 21.508 1.00105.24 N ATOM 539 CA GLY A 41 19.046 13.186 20.156 1.00147.55 C ATOM 540 C GLY A 41 20.525 13.428 19.886 1.00161.74 C ATOM 541 O GLY A 41 21.024 13.143 18.798 1.00244.37 O ATOM 0 H GLY A 41 18.324 13.313 22.122 1.00105.24 H new ATOM 0 HA2 GLY A 41 18.652 12.472 19.432 1.00147.55 H new ATOM 0 HA3 GLY A 41 18.491 14.115 20.022 1.00147.55 H new ATOM 545 N LEU A 42 21.219 13.964 20.888 1.00162.48 N ATOM 546 CA LEU A 42 22.649 14.261 20.771 1.00191.48 C ATOM 547 C LEU A 42 23.449 13.467 21.801 1.00166.66 C ATOM 548 O LEU A 42 22.956 13.164 22.886 1.00251.38 O ATOM 549 CB LEU A 42 22.887 15.758 20.994 1.00307.99 C ATOM 550 CG LEU A 42 22.048 16.576 20.005 1.00452.28 C ATOM 551 CD1 LEU A 42 22.245 18.067 20.294 1.00681.24 C ATOM 552 CD2 LEU A 42 22.481 16.268 18.562 1.00527.46 C ATOM 0 H LEU A 42 20.815 14.203 21.793 1.00162.48 H new ATOM 0 HA LEU A 42 22.979 13.978 19.771 1.00191.48 H new ATOM 0 HB2 LEU A 42 22.624 16.028 22.017 1.00307.99 H new ATOM 0 HB3 LEU A 42 23.944 15.990 20.865 1.00307.99 H new ATOM 0 HG LEU A 42 20.997 16.313 20.120 1.00452.28 H new ATOM 0 HD11 LEU A 42 21.651 18.655 19.594 1.00681.24 H new ATOM 0 HD12 LEU A 42 21.926 18.285 21.313 1.00681.24 H new ATOM 0 HD13 LEU A 42 23.298 18.324 20.181 1.00681.24 H new ATOM 0 HD21 LEU A 42 21.878 16.854 17.868 1.00527.46 H new ATOM 0 HD22 LEU A 42 23.533 16.524 18.435 1.00527.46 H new ATOM 0 HD23 LEU A 42 22.339 15.207 18.358 1.00527.46 H new