USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 293 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.0355 K(o=-0.036,f=-1.8!) USER MOD Single : A 18 THR OG1 : rot 26:sc= -0.932! USER MOD Single : A 24 MET CE :methyl -153:sc= -0.226 (180deg=-1.22) USER MOD Single : A 26 THR OG1 : rot -161:sc= -1.49 USER MOD Single : A 28 SER OG : rot 120:sc= -0.95 USER MOD Single : A 31 LYS NZ :NH3+ 160:sc= -0.0736 (180deg=-0.556) USER MOD Single : A 32 THR OG1 : rot -86:sc= 1.37 USER MOD Single : A 33 THR OG1 : rot 55:sc= 0.447 USER MOD Single : A 35 ASN : amide:sc= -0.109 X(o=-0.11,f=-0.11) USER MOD Single : A 37 THR OG1 : rot -174:sc= -0.673 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.053 -1.121 13.325 1.00999.99 N ATOM 2 CA GLY A 1 25.792 -1.801 13.736 1.00999.99 C ATOM 3 C GLY A 1 24.649 -0.791 13.747 1.00999.99 C ATOM 4 O GLY A 1 24.244 -0.309 14.804 1.00999.99 O ATOM 0 H1 GLY A 1 27.832 -1.810 13.318 1.00999.99 H new ATOM 0 H2 GLY A 1 26.936 -0.720 12.373 1.00999.99 H new ATOM 0 H3 GLY A 1 27.271 -0.358 13.998 1.00999.99 H new ATOM 0 HA2 GLY A 1 25.565 -2.616 13.048 1.00999.99 H new ATOM 0 HA3 GLY A 1 25.910 -2.243 14.725 1.00999.99 H new ATOM 10 N LEU A 2 24.133 -0.476 12.564 1.00999.99 N ATOM 11 CA LEU A 2 23.035 0.478 12.450 1.00895.59 C ATOM 12 C LEU A 2 21.737 -0.142 12.958 1.00532.27 C ATOM 13 O LEU A 2 21.533 -1.350 12.851 1.00625.21 O ATOM 14 CB LEU A 2 22.859 0.900 10.989 1.00999.99 C ATOM 15 CG LEU A 2 24.165 1.500 10.452 1.00999.99 C ATOM 16 CD1 LEU A 2 23.990 1.834 8.967 1.00999.99 C ATOM 17 CD2 LEU A 2 24.520 2.779 11.232 1.00999.99 C ATOM 0 H LEU A 2 24.454 -0.863 11.677 1.00999.99 H new ATOM 0 HA LEU A 2 23.273 1.353 13.056 1.00895.59 H new ATOM 0 HB2 LEU A 2 22.570 0.039 10.386 1.00999.99 H new ATOM 0 HB3 LEU A 2 22.054 1.630 10.908 1.00999.99 H new ATOM 0 HG LEU A 2 24.972 0.778 10.576 1.00999.99 H new ATOM 0 HD11 LEU A 2 24.915 2.261 8.579 1.00999.99 H new ATOM 0 HD12 LEU A 2 23.750 0.925 8.415 1.00999.99 H new ATOM 0 HD13 LEU A 2 23.180 2.554 8.849 1.00999.99 H new ATOM 0 HD21 LEU A 2 25.449 3.197 10.843 1.00999.99 H new ATOM 0 HD22 LEU A 2 23.718 3.509 11.119 1.00999.99 H new ATOM 0 HD23 LEU A 2 24.645 2.538 12.288 1.00999.99 H new ATOM 29 N CYS A 3 20.861 0.694 13.509 1.00271.28 N ATOM 30 CA CYS A 3 19.586 0.211 14.028 1.00104.50 C ATOM 31 C CYS A 3 18.764 -0.439 12.917 1.00 90.98 C ATOM 32 O CYS A 3 18.627 0.115 11.827 1.00207.28 O ATOM 33 CB CYS A 3 18.792 1.372 14.640 1.00 37.83 C ATOM 34 SG CYS A 3 19.374 1.695 16.321 1.00 81.56 S ATOM 0 H CYS A 3 21.008 1.699 13.607 1.00271.28 H new ATOM 0 HA CYS A 3 19.790 -0.534 14.797 1.00104.50 H new ATOM 0 HB2 CYS A 3 18.908 2.266 14.027 1.00 37.83 H new ATOM 0 HB3 CYS A 3 17.729 1.130 14.654 1.00 37.83 H new ATOM 39 N SER A 4 18.206 -1.609 13.211 1.00 85.31 N ATOM 40 CA SER A 4 17.385 -2.319 12.238 1.00 92.94 C ATOM 41 C SER A 4 16.140 -1.507 11.925 1.00 67.37 C ATOM 42 O SER A 4 15.711 -1.410 10.776 1.00102.28 O ATOM 43 CB SER A 4 16.946 -3.666 12.806 1.00123.83 C ATOM 44 OG SER A 4 16.277 -4.405 11.792 1.00178.89 O ATOM 0 H SER A 4 18.306 -2.083 14.109 1.00 85.31 H new ATOM 0 HA SER A 4 17.975 -2.470 11.334 1.00 92.94 H new ATOM 0 HB2 SER A 4 17.812 -4.222 13.167 1.00123.83 H new ATOM 0 HB3 SER A 4 16.285 -3.516 13.660 1.00123.83 H new ATOM 0 HG SER A 4 15.994 -5.272 12.151 1.00178.89 H new ATOM 50 N GLU A 5 15.552 -0.948 12.979 1.00 41.67 N ATOM 51 CA GLU A 5 14.332 -0.160 12.857 1.00 41.21 C ATOM 52 C GLU A 5 14.375 1.046 13.793 1.00 41.92 C ATOM 53 O GLU A 5 15.435 1.409 14.302 1.00 74.72 O ATOM 54 CB GLU A 5 13.132 -1.039 13.199 1.00 49.24 C ATOM 55 CG GLU A 5 13.301 -1.581 14.611 1.00 55.48 C ATOM 56 CD GLU A 5 12.257 -2.658 14.887 1.00 92.06 C ATOM 57 OE1 GLU A 5 12.260 -3.192 15.985 1.00206.49 O ATOM 58 OE2 GLU A 5 11.470 -2.935 13.996 1.00197.24 O1- ATOM 0 H GLU A 5 15.905 -1.028 13.933 1.00 41.67 H new ATOM 0 HA GLU A 5 14.244 0.204 11.833 1.00 41.21 H new ATOM 0 HB2 GLU A 5 12.210 -0.463 13.125 1.00 49.24 H new ATOM 0 HB3 GLU A 5 13.052 -1.861 12.487 1.00 49.24 H new ATOM 0 HG2 GLU A 5 14.302 -1.994 14.733 1.00 55.48 H new ATOM 0 HG3 GLU A 5 13.200 -0.772 15.334 1.00 55.48 H new ATOM 65 N ASN A 6 13.220 1.665 14.013 1.00 50.73 N ATOM 66 CA ASN A 6 13.146 2.833 14.886 1.00 71.04 C ATOM 67 C ASN A 6 13.594 2.478 16.300 1.00 65.17 C ATOM 68 O ASN A 6 14.288 3.258 16.953 1.00 94.86 O ATOM 69 CB ASN A 6 11.712 3.365 14.924 1.00 94.83 C ATOM 70 CG ASN A 6 11.364 4.024 13.594 1.00160.94 C ATOM 71 OD1 ASN A 6 12.256 4.407 12.837 1.00219.73 O ATOM 72 ND2 ASN A 6 10.112 4.181 13.262 1.00244.88 N ATOM 0 H ASN A 6 12.330 1.382 13.604 1.00 50.73 H new ATOM 0 HA ASN A 6 13.810 3.601 14.489 1.00 71.04 H new ATOM 0 HB2 ASN A 6 11.018 2.549 15.127 1.00 94.83 H new ATOM 0 HB3 ASN A 6 11.604 4.085 15.735 1.00 94.83 H new ATOM 0 HD21 ASN A 6 9.871 4.622 12.374 1.00244.88 H new ATOM 0 HD22 ASN A 6 9.374 3.863 13.890 1.00244.88 H new ATOM 79 N GLY A 7 13.197 1.296 16.767 1.00 51.80 N ATOM 80 CA GLY A 7 13.563 0.833 18.110 1.00 71.47 C ATOM 81 C GLY A 7 14.284 -0.507 18.041 1.00 41.04 C ATOM 82 O GLY A 7 13.667 -1.565 18.163 1.00 44.54 O ATOM 0 H GLY A 7 12.622 0.640 16.238 1.00 51.80 H new ATOM 0 HA2 GLY A 7 14.203 1.571 18.592 1.00 71.47 H new ATOM 0 HA3 GLY A 7 12.667 0.738 18.724 1.00 71.47 H new ATOM 86 N ASP A 8 15.597 -0.455 17.842 1.00 27.00 N ATOM 87 CA ASP A 8 16.397 -1.671 17.754 1.00 14.15 C ATOM 88 C ASP A 8 16.346 -2.454 19.061 1.00 9.37 C ATOM 89 O ASP A 8 16.206 -3.678 19.056 1.00 14.61 O ATOM 90 CB ASP A 8 17.849 -1.317 17.419 1.00 15.06 C ATOM 91 CG ASP A 8 18.673 -2.592 17.272 1.00 21.22 C ATOM 92 OD1 ASP A 8 19.824 -2.488 16.879 1.00119.56 O ATOM 93 OD2 ASP A 8 18.143 -3.655 17.555 1.00133.27 O1- ATOM 0 H ASP A 8 16.127 0.410 17.739 1.00 27.00 H new ATOM 0 HA ASP A 8 15.983 -2.295 16.962 1.00 14.15 H new ATOM 0 HB2 ASP A 8 17.888 -0.740 16.495 1.00 15.06 H new ATOM 0 HB3 ASP A 8 18.270 -0.690 18.205 1.00 15.06 H new ATOM 98 N CYS A 9 16.460 -1.745 20.177 1.00 5.93 N ATOM 99 CA CYS A 9 16.426 -2.392 21.485 1.00 7.54 C ATOM 100 C CYS A 9 15.083 -3.081 21.699 1.00 14.60 C ATOM 101 O CYS A 9 15.016 -4.210 22.187 1.00 25.78 O ATOM 102 CB CYS A 9 16.643 -1.361 22.581 1.00 6.63 C ATOM 103 SG CYS A 9 18.348 -0.793 22.505 1.00 10.91 S ATOM 0 H CYS A 9 16.576 -0.732 20.205 1.00 5.93 H new ATOM 0 HA CYS A 9 17.221 -3.137 21.524 1.00 7.54 H new ATOM 0 HB2 CYS A 9 15.959 -0.522 22.452 1.00 6.63 H new ATOM 0 HB3 CYS A 9 16.433 -1.797 23.558 1.00 6.63 H new ATOM 108 N ALA A 10 14.019 -2.384 21.320 1.00 16.26 N ATOM 109 CA ALA A 10 12.665 -2.910 21.457 1.00 32.04 C ATOM 110 C ALA A 10 11.692 -2.052 20.651 1.00 45.47 C ATOM 111 O ALA A 10 12.036 -0.952 20.221 1.00119.04 O ATOM 112 CB ALA A 10 12.250 -2.935 22.934 1.00 30.10 C ATOM 0 H ALA A 10 14.067 -1.450 20.914 1.00 16.26 H new ATOM 0 HA ALA A 10 12.642 -3.930 21.073 1.00 32.04 H new ATOM 0 HB1 ALA A 10 11.238 -3.330 23.021 1.00 30.10 H new ATOM 0 HB2 ALA A 10 12.936 -3.570 23.494 1.00 30.10 H new ATOM 0 HB3 ALA A 10 12.281 -1.923 23.338 1.00 30.10 H new ATOM 118 N ALA A 11 10.484 -2.560 20.443 1.00 30.62 N ATOM 119 CA ALA A 11 9.482 -1.823 19.678 1.00 35.24 C ATOM 120 C ALA A 11 9.151 -0.488 20.344 1.00 22.78 C ATOM 121 O ALA A 11 9.009 0.530 19.669 1.00 53.33 O ATOM 122 CB ALA A 11 8.208 -2.660 19.551 1.00 60.49 C ATOM 0 H ALA A 11 10.175 -3.469 20.788 1.00 30.62 H new ATOM 0 HA ALA A 11 9.892 -1.622 18.688 1.00 35.24 H new ATOM 0 HB1 ALA A 11 7.464 -2.105 18.979 1.00 60.49 H new ATOM 0 HB2 ALA A 11 8.436 -3.595 19.039 1.00 60.49 H new ATOM 0 HB3 ALA A 11 7.815 -2.877 20.544 1.00 60.49 H new ATOM 128 N ASP A 12 9.023 -0.501 21.669 1.00 18.98 N ATOM 129 CA ASP A 12 8.700 0.719 22.410 1.00 31.05 C ATOM 130 C ASP A 12 9.953 1.540 22.699 1.00 22.98 C ATOM 131 O ASP A 12 9.903 2.769 22.757 1.00 37.14 O ATOM 132 CB ASP A 12 8.017 0.355 23.730 1.00 48.35 C ATOM 133 CG ASP A 12 6.632 -0.222 23.459 1.00104.83 C ATOM 134 OD1 ASP A 12 6.153 -0.063 22.349 1.00258.73 O ATOM 135 OD2 ASP A 12 6.071 -0.813 24.367 1.00213.46 O1- ATOM 0 H ASP A 12 9.136 -1.333 22.248 1.00 18.98 H new ATOM 0 HA ASP A 12 8.029 1.320 21.795 1.00 31.05 H new ATOM 0 HB2 ASP A 12 8.622 -0.370 24.274 1.00 48.35 H new ATOM 0 HB3 ASP A 12 7.934 1.239 24.362 1.00 48.35 H new ATOM 140 N GLU A 13 11.076 0.855 22.890 1.00 17.60 N ATOM 141 CA GLU A 13 12.337 1.529 23.184 1.00 12.01 C ATOM 142 C GLU A 13 12.920 2.166 21.923 1.00 10.07 C ATOM 143 O GLU A 13 12.559 1.792 20.807 1.00 12.81 O ATOM 144 CB GLU A 13 13.329 0.524 23.766 1.00 11.74 C ATOM 145 CG GLU A 13 12.764 -0.037 25.075 1.00 13.49 C ATOM 146 CD GLU A 13 13.595 -1.224 25.542 1.00142.36 C ATOM 147 OE1 GLU A 13 14.648 -1.447 24.969 1.00339.06 O ATOM 148 OE2 GLU A 13 13.165 -1.898 26.464 1.00335.28 O1- ATOM 0 H GLU A 13 11.139 -0.162 22.847 1.00 17.60 H new ATOM 0 HA GLU A 13 12.149 2.320 23.910 1.00 12.01 H new ATOM 0 HB2 GLU A 13 13.506 -0.284 23.056 1.00 11.74 H new ATOM 0 HB3 GLU A 13 14.290 1.006 23.947 1.00 11.74 H new ATOM 0 HG2 GLU A 13 12.763 0.739 25.841 1.00 13.49 H new ATOM 0 HG3 GLU A 13 11.728 -0.344 24.930 1.00 13.49 H new ATOM 155 N CYS A 14 13.824 3.131 22.110 1.00 9.12 N ATOM 156 CA CYS A 14 14.461 3.823 20.983 1.00 10.69 C ATOM 157 C CYS A 14 15.955 3.542 20.974 1.00 9.56 C ATOM 158 O CYS A 14 16.562 3.340 22.025 1.00 13.62 O ATOM 159 CB CYS A 14 14.232 5.332 21.088 1.00 13.96 C ATOM 160 SG CYS A 14 15.130 6.161 19.750 1.00 42.96 S ATOM 0 H CYS A 14 14.132 3.451 23.028 1.00 9.12 H new ATOM 0 HA CYS A 14 14.017 3.455 20.058 1.00 10.69 H new ATOM 0 HB2 CYS A 14 13.167 5.556 21.022 1.00 13.96 H new ATOM 0 HB3 CYS A 14 14.576 5.698 22.055 1.00 13.96 H new ATOM 165 N CYS A 15 16.548 3.537 19.782 1.00 9.60 N ATOM 166 CA CYS A 15 17.979 3.283 19.641 1.00 9.28 C ATOM 167 C CYS A 15 18.582 4.277 18.665 1.00 9.92 C ATOM 168 O CYS A 15 17.892 4.791 17.783 1.00 13.31 O ATOM 169 CB CYS A 15 18.209 1.865 19.113 1.00 12.90 C ATOM 170 SG CYS A 15 17.663 1.777 17.391 1.00 39.11 S ATOM 0 H CYS A 15 16.061 3.706 18.902 1.00 9.60 H new ATOM 0 HA CYS A 15 18.453 3.390 20.617 1.00 9.28 H new ATOM 0 HB2 CYS A 15 19.265 1.603 19.186 1.00 12.90 H new ATOM 0 HB3 CYS A 15 17.659 1.145 19.719 1.00 12.90 H new ATOM 175 N VAL A 16 19.867 4.545 18.821 1.00 9.56 N ATOM 176 CA VAL A 16 20.537 5.481 17.936 1.00 11.99 C ATOM 177 C VAL A 16 22.049 5.364 18.081 1.00 7.73 C ATOM 178 O VAL A 16 22.601 5.597 19.156 1.00 8.83 O ATOM 179 CB VAL A 16 20.072 6.905 18.261 1.00 18.37 C ATOM 180 CG1 VAL A 16 20.647 7.360 19.609 1.00 39.61 C ATOM 181 CG2 VAL A 16 20.529 7.851 17.150 1.00115.21 C ATOM 0 H VAL A 16 20.460 4.134 19.542 1.00 9.56 H new ATOM 0 HA VAL A 16 20.280 5.247 16.903 1.00 11.99 H new ATOM 0 HB VAL A 16 18.984 6.920 18.328 1.00 18.37 H new ATOM 0 HG11 VAL A 16 20.308 8.373 19.826 1.00 39.61 H new ATOM 0 HG12 VAL A 16 20.306 6.687 20.396 1.00 39.61 H new ATOM 0 HG13 VAL A 16 21.736 7.344 19.564 1.00 39.61 H new ATOM 0 HG21 VAL A 16 20.200 8.865 17.377 1.00115.21 H new ATOM 0 HG22 VAL A 16 21.616 7.830 17.078 1.00115.21 H new ATOM 0 HG23 VAL A 16 20.097 7.534 16.201 1.00115.21 H new ATOM 191 N ASP A 17 22.718 4.989 16.989 1.00 14.34 N ATOM 192 CA ASP A 17 24.175 4.835 17.001 1.00 11.90 C ATOM 193 C ASP A 17 24.851 6.017 16.317 1.00 13.15 C ATOM 194 O ASP A 17 24.635 6.267 15.131 1.00 25.96 O ATOM 195 CB ASP A 17 24.567 3.543 16.283 1.00 20.80 C ATOM 196 CG ASP A 17 24.157 2.337 17.120 1.00 28.72 C ATOM 197 OD1 ASP A 17 23.837 2.529 18.282 1.00135.42 O ATOM 198 OD2 ASP A 17 24.169 1.239 16.589 1.00114.17 O1- ATOM 0 H ASP A 17 22.279 4.787 16.091 1.00 14.34 H new ATOM 0 HA ASP A 17 24.505 4.795 18.039 1.00 11.90 H new ATOM 0 HB2 ASP A 17 24.085 3.499 15.306 1.00 20.80 H new ATOM 0 HB3 ASP A 17 25.643 3.526 16.108 1.00 20.80 H new ATOM 203 N THR A 18 25.684 6.728 17.072 1.00 11.55 N ATOM 204 CA THR A 18 26.418 7.879 16.543 1.00 17.10 C ATOM 205 C THR A 18 27.886 7.517 16.367 1.00 10.63 C ATOM 206 O THR A 18 28.347 6.502 16.886 1.00 6.49 O ATOM 207 CB THR A 18 26.294 9.071 17.495 1.00 28.52 C ATOM 208 OG1 THR A 18 26.484 8.627 18.829 1.00 26.49 O ATOM 209 CG2 THR A 18 24.914 9.708 17.358 1.00 45.38 C ATOM 0 H THR A 18 25.869 6.528 18.055 1.00 11.55 H new ATOM 0 HA THR A 18 25.993 8.152 15.577 1.00 17.10 H new ATOM 0 HB THR A 18 27.052 9.813 17.244 1.00 28.52 H new ATOM 0 HG1 THR A 18 27.030 7.813 18.828 1.00 26.49 H new ATOM 0 HG21 THR A 18 24.835 10.555 18.039 1.00 45.38 H new ATOM 0 HG22 THR A 18 24.772 10.052 16.333 1.00 45.38 H new ATOM 0 HG23 THR A 18 24.148 8.973 17.603 1.00 45.38 H new ATOM 217 N VAL A 19 28.612 8.360 15.641 1.00 16.32 N ATOM 218 CA VAL A 19 30.018 8.149 15.398 1.00 13.34 C ATOM 219 C VAL A 19 30.535 9.250 14.496 1.00 25.88 C ATOM 220 O VAL A 19 30.072 9.446 13.372 1.00 42.11 O ATOM 221 CB VAL A 19 30.283 6.780 14.770 1.00 15.48 C ATOM 222 CG1 VAL A 19 29.327 6.544 13.597 1.00 29.06 C ATOM 223 CG2 VAL A 19 31.734 6.731 14.271 1.00 20.67 C ATOM 0 H VAL A 19 28.236 9.204 15.209 1.00 16.32 H new ATOM 0 HA VAL A 19 30.543 8.174 16.353 1.00 13.34 H new ATOM 0 HB VAL A 19 30.121 6.002 15.516 1.00 15.48 H new ATOM 0 HG11 VAL A 19 29.525 5.566 13.157 1.00 29.06 H new ATOM 0 HG12 VAL A 19 28.298 6.580 13.954 1.00 29.06 H new ATOM 0 HG13 VAL A 19 29.477 7.317 12.844 1.00 29.06 H new ATOM 0 HG21 VAL A 19 31.932 5.758 13.822 1.00 20.67 H new ATOM 0 HG22 VAL A 19 31.890 7.512 13.527 1.00 20.67 H new ATOM 0 HG23 VAL A 19 32.413 6.888 15.109 1.00 20.67 H new ATOM 233 N PHE A 20 31.484 9.971 15.032 1.00 24.58 N ATOM 234 CA PHE A 20 32.102 11.094 14.349 1.00 40.34 C ATOM 235 C PHE A 20 33.373 10.671 13.618 1.00 40.37 C ATOM 236 O PHE A 20 33.335 10.237 12.466 1.00 66.02 O ATOM 237 CB PHE A 20 32.427 12.194 15.385 1.00 48.79 C ATOM 238 CG PHE A 20 32.644 11.593 16.766 1.00 35.75 C ATOM 239 CD1 PHE A 20 31.573 11.006 17.468 1.00 30.20 C ATOM 240 CD2 PHE A 20 33.914 11.640 17.358 1.00 40.95 C ATOM 241 CE1 PHE A 20 31.780 10.472 18.743 1.00 30.41 C ATOM 242 CE2 PHE A 20 34.117 11.102 18.634 1.00 45.84 C ATOM 243 CZ PHE A 20 33.052 10.518 19.326 1.00 40.81 C ATOM 0 H PHE A 20 31.859 9.799 15.965 1.00 24.58 H new ATOM 0 HA PHE A 20 31.405 11.476 13.603 1.00 40.34 H new ATOM 0 HB2 PHE A 20 33.320 12.737 15.076 1.00 48.79 H new ATOM 0 HB3 PHE A 20 31.611 12.916 15.422 1.00 48.79 H new ATOM 0 HD1 PHE A 20 30.591 10.969 17.020 1.00 30.20 H new ATOM 0 HD2 PHE A 20 34.739 12.093 16.828 1.00 40.95 H new ATOM 0 HE1 PHE A 20 30.957 10.023 19.279 1.00 30.41 H new ATOM 0 HE2 PHE A 20 35.098 11.138 19.085 1.00 45.84 H new ATOM 0 HZ PHE A 20 33.210 10.102 20.310 1.00 40.81 H new ATOM 253 N GLU A 21 34.493 10.836 14.297 1.00 41.31 N ATOM 254 CA GLU A 21 35.795 10.515 13.734 1.00 56.16 C ATOM 255 C GLU A 21 36.072 9.010 13.806 1.00 58.61 C ATOM 256 O GLU A 21 36.922 8.495 13.079 1.00201.19 O ATOM 257 CB GLU A 21 36.850 11.328 14.504 1.00 57.37 C ATOM 258 CG GLU A 21 38.228 10.652 14.458 1.00193.56 C ATOM 259 CD GLU A 21 39.293 11.605 14.990 1.00304.62 C ATOM 260 OE1 GLU A 21 40.404 11.558 14.489 1.00451.81 O ATOM 261 OE2 GLU A 21 38.981 12.367 15.889 1.00442.88 O1- ATOM 0 H GLU A 21 34.528 11.195 15.251 1.00 41.31 H new ATOM 0 HA GLU A 21 35.827 10.779 12.677 1.00 56.16 H new ATOM 0 HB2 GLU A 21 36.921 12.329 14.079 1.00 57.37 H new ATOM 0 HB3 GLU A 21 36.535 11.444 15.541 1.00 57.37 H new ATOM 0 HG2 GLU A 21 38.215 9.739 15.053 1.00193.56 H new ATOM 0 HG3 GLU A 21 38.466 10.362 13.435 1.00193.56 H new ATOM 268 N GLY A 22 35.353 8.310 14.678 1.00 86.70 N ATOM 269 CA GLY A 22 35.534 6.866 14.826 1.00104.66 C ATOM 270 C GLY A 22 36.519 6.544 15.944 1.00 71.50 C ATOM 271 O GLY A 22 36.653 5.389 16.349 1.00 89.87 O ATOM 0 H GLY A 22 34.644 8.714 15.290 1.00 86.70 H new ATOM 0 HA2 GLY A 22 34.573 6.397 15.038 1.00104.66 H new ATOM 0 HA3 GLY A 22 35.895 6.444 13.888 1.00104.66 H new ATOM 275 N ASP A 23 37.200 7.567 16.450 1.00 44.68 N ATOM 276 CA ASP A 23 38.154 7.360 17.534 1.00 43.33 C ATOM 277 C ASP A 23 37.431 6.789 18.744 1.00 37.55 C ATOM 278 O ASP A 23 37.922 5.878 19.411 1.00 61.37 O ATOM 279 CB ASP A 23 38.823 8.684 17.909 1.00 40.74 C ATOM 280 CG ASP A 23 39.870 8.449 18.993 1.00141.86 C ATOM 281 OD1 ASP A 23 39.937 7.340 19.494 1.00328.18 O ATOM 282 OD2 ASP A 23 40.589 9.384 19.307 1.00304.58 O1- ATOM 0 H ASP A 23 37.112 8.533 16.134 1.00 44.68 H new ATOM 0 HA ASP A 23 38.921 6.660 17.204 1.00 43.33 H new ATOM 0 HB2 ASP A 23 39.291 9.127 17.030 1.00 40.74 H new ATOM 0 HB3 ASP A 23 38.074 9.393 18.262 1.00 40.74 H new ATOM 287 N MET A 24 36.247 7.333 19.009 1.00 23.24 N ATOM 288 CA MET A 24 35.419 6.888 20.127 1.00 32.50 C ATOM 289 C MET A 24 33.962 6.823 19.684 1.00 25.13 C ATOM 290 O MET A 24 33.277 7.845 19.636 1.00 54.40 O ATOM 291 CB MET A 24 35.550 7.870 21.292 1.00 47.36 C ATOM 292 CG MET A 24 37.024 8.014 21.675 1.00151.73 C ATOM 293 SD MET A 24 37.175 9.161 23.070 1.00209.23 S ATOM 294 CE MET A 24 36.658 10.665 22.203 1.00243.29 C ATOM 0 H MET A 24 35.836 8.089 18.460 1.00 23.24 H new ATOM 0 HA MET A 24 35.750 5.901 20.448 1.00 32.50 H new ATOM 0 HB2 MET A 24 35.140 8.840 21.012 1.00 47.36 H new ATOM 0 HB3 MET A 24 34.974 7.515 22.147 1.00 47.36 H new ATOM 0 HG2 MET A 24 37.438 7.042 21.943 1.00151.73 H new ATOM 0 HG3 MET A 24 37.598 8.381 20.824 1.00151.73 H new ATOM 0 HE1 MET A 24 37.110 11.534 22.681 1.00243.29 H new ATOM 0 HE2 MET A 24 36.980 10.615 21.163 1.00243.29 H new ATOM 0 HE3 MET A 24 35.572 10.753 22.242 1.00243.29 H new ATOM 304 N VAL A 25 33.493 5.626 19.352 1.00 22.44 N ATOM 305 CA VAL A 25 32.115 5.472 18.905 1.00 15.37 C ATOM 306 C VAL A 25 31.142 5.793 20.029 1.00 17.47 C ATOM 307 O VAL A 25 31.412 5.530 21.201 1.00 29.52 O ATOM 308 CB VAL A 25 31.857 4.057 18.390 1.00 23.36 C ATOM 309 CG1 VAL A 25 30.376 3.927 18.006 1.00 58.39 C ATOM 310 CG2 VAL A 25 32.731 3.795 17.160 1.00 55.25 C ATOM 0 H VAL A 25 34.035 4.763 19.383 1.00 22.44 H new ATOM 0 HA VAL A 25 31.957 6.175 18.087 1.00 15.37 H new ATOM 0 HB VAL A 25 32.101 3.331 19.166 1.00 23.36 H new ATOM 0 HG11 VAL A 25 30.183 2.920 17.637 1.00 58.39 H new ATOM 0 HG12 VAL A 25 29.755 4.118 18.881 1.00 58.39 H new ATOM 0 HG13 VAL A 25 30.137 4.651 17.227 1.00 58.39 H new ATOM 0 HG21 VAL A 25 32.548 2.786 16.792 1.00 55.25 H new ATOM 0 HG22 VAL A 25 32.487 4.516 16.380 1.00 55.25 H new ATOM 0 HG23 VAL A 25 33.782 3.897 17.432 1.00 55.25 H new ATOM 320 N THR A 26 30.010 6.379 19.653 1.00 13.60 N ATOM 321 CA THR A 26 28.976 6.767 20.611 1.00 21.19 C ATOM 322 C THR A 26 27.625 6.169 20.228 1.00 16.55 C ATOM 323 O THR A 26 27.243 6.175 19.058 1.00 11.43 O ATOM 324 CB THR A 26 28.877 8.289 20.630 1.00 27.07 C ATOM 325 OG1 THR A 26 30.110 8.828 21.084 1.00 34.75 O ATOM 326 CG2 THR A 26 27.750 8.728 21.568 1.00 44.39 C ATOM 0 H THR A 26 29.783 6.598 18.683 1.00 13.60 H new ATOM 0 HA THR A 26 29.244 6.391 21.598 1.00 21.19 H new ATOM 0 HB THR A 26 28.662 8.651 19.625 1.00 27.07 H new ATOM 0 HG1 THR A 26 29.973 9.750 21.386 1.00 34.75 H new ATOM 0 HG21 THR A 26 27.686 9.816 21.576 1.00 44.39 H new ATOM 0 HG22 THR A 26 26.805 8.311 21.221 1.00 44.39 H new ATOM 0 HG23 THR A 26 27.956 8.369 22.577 1.00 44.39 H new ATOM 334 N ARG A 27 26.905 5.656 21.224 1.00 22.38 N ATOM 335 CA ARG A 27 25.592 5.057 20.988 1.00 20.21 C ATOM 336 C ARG A 27 24.695 5.229 22.210 1.00 16.96 C ATOM 337 O ARG A 27 25.179 5.479 23.315 1.00 20.06 O ATOM 338 CB ARG A 27 25.749 3.567 20.665 1.00 22.14 C ATOM 339 CG ARG A 27 26.313 2.832 21.883 1.00124.30 C ATOM 340 CD ARG A 27 26.642 1.388 21.499 1.00109.38 C ATOM 341 NE ARG A 27 27.138 0.658 22.660 1.00227.73 N ATOM 342 CZ ARG A 27 28.404 0.764 23.050 1.00426.12 C ATOM 343 NH1 ARG A 27 28.825 0.097 24.091 1.00767.09 N1+ ATOM 344 NH2 ARG A 27 29.227 1.535 22.394 1.00581.78 N ATOM 0 H ARG A 27 27.207 5.643 22.198 1.00 22.38 H new ATOM 0 HA ARG A 27 25.128 5.563 20.142 1.00 20.21 H new ATOM 0 HB2 ARG A 27 24.785 3.142 20.386 1.00 22.14 H new ATOM 0 HB3 ARG A 27 26.413 3.438 19.811 1.00 22.14 H new ATOM 0 HG2 ARG A 27 27.209 3.337 22.243 1.00124.30 H new ATOM 0 HG3 ARG A 27 25.589 2.847 22.698 1.00124.30 H new ATOM 0 HD2 ARG A 27 25.752 0.897 21.105 1.00109.38 H new ATOM 0 HD3 ARG A 27 27.390 1.376 20.706 1.00109.38 H new ATOM 0 HE ARG A 27 26.502 0.055 23.182 1.00227.73 H new ATOM 0 HH11 ARG A 27 28.182 -0.505 24.605 1.00767.09 H new ATOM 0 HH12 ARG A 27 29.797 0.179 24.390 1.00767.09 H new ATOM 0 HH21 ARG A 27 28.899 2.057 21.581 1.00581.78 H new ATOM 0 HH22 ARG A 27 30.199 1.616 22.694 1.00581.78 H new ATOM 358 N SER A 28 23.385 5.099 22.005 1.00 14.60 N ATOM 359 CA SER A 28 22.427 5.247 23.099 1.00 14.92 C ATOM 360 C SER A 28 21.163 4.434 22.826 1.00 12.12 C ATOM 361 O SER A 28 20.782 4.226 21.675 1.00 13.41 O ATOM 362 CB SER A 28 22.058 6.721 23.275 1.00 23.26 C ATOM 363 OG SER A 28 21.128 6.848 24.343 1.00146.32 O ATOM 0 H SER A 28 22.965 4.893 21.098 1.00 14.60 H new ATOM 0 HA SER A 28 22.892 4.876 24.012 1.00 14.92 H new ATOM 0 HB2 SER A 28 22.952 7.309 23.484 1.00 23.26 H new ATOM 0 HB3 SER A 28 21.627 7.112 22.354 1.00 23.26 H new ATOM 0 HG SER A 28 21.507 7.423 25.040 1.00146.32 H new ATOM 369 N CYS A 29 20.519 3.984 23.898 1.00 10.48 N ATOM 370 CA CYS A 29 19.296 3.198 23.778 1.00 9.97 C ATOM 371 C CYS A 29 18.651 3.036 25.151 1.00 11.60 C ATOM 372 O CYS A 29 19.298 2.596 26.102 1.00 15.64 O ATOM 373 CB CYS A 29 19.612 1.820 23.174 1.00 9.52 C ATOM 374 SG CYS A 29 18.158 1.199 22.319 1.00 10.40 S ATOM 0 H CYS A 29 20.823 4.150 24.858 1.00 10.48 H new ATOM 0 HA CYS A 29 18.601 3.717 23.118 1.00 9.97 H new ATOM 0 HB2 CYS A 29 20.450 1.897 22.481 1.00 9.52 H new ATOM 0 HB3 CYS A 29 19.911 1.126 23.959 1.00 9.52 H new ATOM 379 N GLU A 30 17.378 3.404 25.251 1.00 13.52 N ATOM 380 CA GLU A 30 16.660 3.305 26.519 1.00 17.41 C ATOM 381 C GLU A 30 16.086 1.907 26.714 1.00 10.81 C ATOM 382 O GLU A 30 15.789 1.204 25.749 1.00 23.22 O ATOM 383 CB GLU A 30 15.530 4.330 26.552 1.00 37.83 C ATOM 384 CG GLU A 30 16.117 5.733 26.392 1.00108.13 C ATOM 385 CD GLU A 30 16.940 6.097 27.622 1.00240.52 C ATOM 386 OE1 GLU A 30 17.735 7.017 27.527 1.00422.56 O ATOM 387 OE2 GLU A 30 16.763 5.450 28.642 1.00410.81 O1- ATOM 0 H GLU A 30 16.825 3.771 24.477 1.00 13.52 H new ATOM 0 HA GLU A 30 17.364 3.505 27.327 1.00 17.41 H new ATOM 0 HB2 GLU A 30 14.817 4.128 25.753 1.00 37.83 H new ATOM 0 HB3 GLU A 30 14.984 4.257 27.493 1.00 37.83 H new ATOM 0 HG2 GLU A 30 16.742 5.775 25.500 1.00108.13 H new ATOM 0 HG3 GLU A 30 15.315 6.458 26.253 1.00108.13 H new ATOM 394 N LYS A 31 15.926 1.512 27.978 1.00 11.96 N ATOM 395 CA LYS A 31 15.378 0.197 28.314 1.00 11.40 C ATOM 396 C LYS A 31 14.059 0.358 29.060 1.00 10.99 C ATOM 397 O LYS A 31 13.901 1.275 29.868 1.00 12.86 O ATOM 398 CB LYS A 31 16.364 -0.572 29.193 1.00 21.40 C ATOM 399 CG LYS A 31 17.657 -0.821 28.414 1.00 57.81 C ATOM 400 CD LYS A 31 18.640 -1.601 29.289 1.00115.52 C ATOM 401 CE LYS A 31 19.923 -1.870 28.503 1.00250.23 C ATOM 402 NZ LYS A 31 20.573 -0.574 28.158 1.00462.10 N1+ ATOM 0 H LYS A 31 16.168 2.085 28.787 1.00 11.96 H new ATOM 0 HA LYS A 31 15.208 -0.357 27.391 1.00 11.40 H new ATOM 0 HB2 LYS A 31 16.577 -0.006 30.100 1.00 21.40 H new ATOM 0 HB3 LYS A 31 15.926 -1.520 29.505 1.00 21.40 H new ATOM 0 HG2 LYS A 31 17.443 -1.380 27.503 1.00 57.81 H new ATOM 0 HG3 LYS A 31 18.099 0.128 28.110 1.00 57.81 H new ATOM 0 HD2 LYS A 31 18.867 -1.035 30.192 1.00115.52 H new ATOM 0 HD3 LYS A 31 18.192 -2.542 29.607 1.00115.52 H new ATOM 0 HE2 LYS A 31 20.602 -2.484 29.094 1.00250.23 H new ATOM 0 HE3 LYS A 31 19.696 -2.429 27.595 1.00250.23 H new ATOM 0 HZ1 LYS A 31 21.576 -0.737 27.937 1.00462.10 H new ATOM 0 HZ2 LYS A 31 20.100 -0.158 27.331 1.00462.10 H new ATOM 0 HZ3 LYS A 31 20.497 0.078 28.965 1.00462.10 H new ATOM 416 N THR A 32 13.115 -0.532 28.784 1.00 15.51 N ATOM 417 CA THR A 32 11.813 -0.470 29.435 1.00 22.44 C ATOM 418 C THR A 32 11.928 -0.879 30.900 1.00 26.60 C ATOM 419 O THR A 32 12.421 -1.960 31.219 1.00 57.43 O ATOM 420 CB THR A 32 10.826 -1.393 28.718 1.00 56.28 C ATOM 421 OG1 THR A 32 10.704 -0.989 27.362 1.00111.17 O ATOM 422 CG2 THR A 32 9.461 -1.315 29.402 1.00102.70 C ATOM 0 H THR A 32 13.224 -1.299 28.120 1.00 15.51 H new ATOM 0 HA THR A 32 11.449 0.556 29.385 1.00 22.44 H new ATOM 0 HB THR A 32 11.191 -2.419 28.760 1.00 56.28 H new ATOM 0 HG1 THR A 32 10.020 -0.291 27.289 1.00111.17 H new ATOM 0 HG21 THR A 32 8.759 -1.973 28.890 1.00102.70 H new ATOM 0 HG22 THR A 32 9.557 -1.626 30.442 1.00102.70 H new ATOM 0 HG23 THR A 32 9.092 -0.290 29.362 1.00102.70 H new ATOM 430 N THR A 33 11.467 -0.002 31.784 1.00 22.47 N ATOM 431 CA THR A 33 11.514 -0.267 33.219 1.00 41.60 C ATOM 432 C THR A 33 10.434 0.497 33.932 1.00 38.03 C ATOM 433 O THR A 33 10.639 1.620 34.391 1.00 52.73 O ATOM 434 CB THR A 33 12.882 0.111 33.791 1.00 63.25 C ATOM 435 OG1 THR A 33 13.205 1.438 33.398 1.00 96.20 O ATOM 436 CG2 THR A 33 13.950 -0.852 33.268 1.00121.65 C ATOM 0 H THR A 33 11.057 0.898 31.534 1.00 22.47 H new ATOM 0 HA THR A 33 11.351 -1.334 33.372 1.00 41.60 H new ATOM 0 HB THR A 33 12.848 0.048 34.879 1.00 63.25 H new ATOM 0 HG1 THR A 33 12.485 2.044 33.670 1.00 96.20 H new ATOM 0 HG21 THR A 33 14.921 -0.577 33.679 1.00121.65 H new ATOM 0 HG22 THR A 33 13.703 -1.869 33.571 1.00121.65 H new ATOM 0 HG23 THR A 33 13.988 -0.797 32.180 1.00121.65 H new ATOM 444 N GLY A 34 9.280 -0.139 34.040 1.00 40.93 N ATOM 445 CA GLY A 34 8.168 0.473 34.720 1.00 45.59 C ATOM 446 C GLY A 34 7.567 1.597 33.883 1.00 40.97 C ATOM 447 O GLY A 34 6.351 1.675 33.711 1.00 82.17 O ATOM 0 H GLY A 34 9.096 -1.070 33.667 1.00 40.93 H new ATOM 0 HA2 GLY A 34 7.406 -0.278 34.927 1.00 45.59 H new ATOM 0 HA3 GLY A 34 8.497 0.867 35.682 1.00 45.59 H new ATOM 451 N ASN A 35 8.434 2.463 33.355 1.00 32.51 N ATOM 452 CA ASN A 35 7.993 3.584 32.523 1.00 33.20 C ATOM 453 C ASN A 35 8.875 3.701 31.284 1.00 23.17 C ATOM 454 O ASN A 35 10.094 3.545 31.361 1.00 27.01 O ATOM 455 CB ASN A 35 8.059 4.887 33.322 1.00 54.51 C ATOM 456 CG ASN A 35 7.241 4.763 34.593 1.00 80.73 C ATOM 457 OD1 ASN A 35 7.774 4.900 35.694 1.00117.80 O ATOM 458 ND2 ASN A 35 5.970 4.511 34.511 1.00220.46 N ATOM 0 H ASN A 35 9.444 2.410 33.488 1.00 32.51 H new ATOM 0 HA ASN A 35 6.964 3.403 32.213 1.00 33.20 H new ATOM 0 HB2 ASN A 35 9.095 5.119 33.569 1.00 54.51 H new ATOM 0 HB3 ASN A 35 7.683 5.712 32.718 1.00 54.51 H new ATOM 0 HD21 ASN A 35 5.411 4.426 35.360 1.00220.46 H new ATOM 0 HD22 ASN A 35 5.530 4.398 33.598 1.00220.46 H new ATOM 465 N PHE A 36 8.251 3.972 30.143 1.00 35.72 N ATOM 466 CA PHE A 36 8.977 4.103 28.891 1.00 33.41 C ATOM 467 C PHE A 36 9.544 5.513 28.742 1.00 28.51 C ATOM 468 O PHE A 36 8.951 6.482 29.215 1.00 45.23 O ATOM 469 CB PHE A 36 8.029 3.807 27.735 1.00 67.53 C ATOM 470 CG PHE A 36 7.586 2.365 27.806 1.00 86.71 C ATOM 471 CD1 PHE A 36 6.443 2.024 28.539 1.00106.51 C ATOM 472 CD2 PHE A 36 8.312 1.372 27.139 1.00 99.48 C ATOM 473 CE1 PHE A 36 6.026 0.689 28.605 1.00134.48 C ATOM 474 CE2 PHE A 36 7.896 0.037 27.206 1.00134.27 C ATOM 475 CZ PHE A 36 6.753 -0.305 27.939 1.00149.48 C ATOM 0 H PHE A 36 7.243 4.105 30.062 1.00 35.72 H new ATOM 0 HA PHE A 36 9.807 3.396 28.885 1.00 33.41 H new ATOM 0 HB2 PHE A 36 7.163 4.468 27.782 1.00 67.53 H new ATOM 0 HB3 PHE A 36 8.526 4.000 26.784 1.00 67.53 H new ATOM 0 HD1 PHE A 36 5.883 2.791 29.054 1.00106.51 H new ATOM 0 HD2 PHE A 36 9.193 1.635 26.573 1.00 99.48 H new ATOM 0 HE1 PHE A 36 5.144 0.426 29.170 1.00134.48 H new ATOM 0 HE2 PHE A 36 8.457 -0.730 26.692 1.00134.27 H new ATOM 0 HZ PHE A 36 6.432 -1.335 27.991 1.00149.48 H new ATOM 485 N THR A 37 10.695 5.621 28.076 1.00 20.06 N ATOM 486 CA THR A 37 11.345 6.913 27.862 1.00 27.18 C ATOM 487 C THR A 37 11.611 7.125 26.376 1.00 41.87 C ATOM 488 O THR A 37 10.822 6.711 25.526 1.00169.86 O ATOM 489 CB THR A 37 12.666 6.968 28.631 1.00 26.52 C ATOM 490 OG1 THR A 37 13.587 6.055 28.051 1.00 81.95 O ATOM 491 CG2 THR A 37 12.423 6.594 30.094 1.00 75.69 C ATOM 0 H THR A 37 11.196 4.828 27.676 1.00 20.06 H new ATOM 0 HA THR A 37 10.685 7.701 28.224 1.00 27.18 H new ATOM 0 HB THR A 37 13.075 7.977 28.581 1.00 26.52 H new ATOM 0 HG1 THR A 37 14.400 6.019 28.597 1.00 81.95 H new ATOM 0 HG21 THR A 37 13.365 6.634 30.641 1.00 75.69 H new ATOM 0 HG22 THR A 37 11.717 7.296 30.537 1.00 75.69 H new ATOM 0 HG23 THR A 37 12.014 5.585 30.149 1.00 75.69 H new ATOM 499 N GLU A 38 12.726 7.778 26.070 1.00 26.53 N ATOM 500 CA GLU A 38 13.090 8.047 24.681 1.00 30.29 C ATOM 501 C GLU A 38 14.597 8.269 24.555 1.00 25.39 C ATOM 502 O GLU A 38 15.222 8.859 25.435 1.00 51.60 O ATOM 503 CB GLU A 38 12.338 9.287 24.181 1.00 54.82 C ATOM 504 CG GLU A 38 12.642 9.533 22.696 1.00165.84 C ATOM 505 CD GLU A 38 12.136 8.366 21.855 1.00292.92 C ATOM 506 OE1 GLU A 38 11.278 7.644 22.337 1.00414.19 O ATOM 507 OE2 GLU A 38 12.613 8.213 20.743 1.00537.65 O1- ATOM 0 H GLU A 38 13.391 8.130 26.759 1.00 26.53 H new ATOM 0 HA GLU A 38 12.814 7.185 24.073 1.00 30.29 H new ATOM 0 HB2 GLU A 38 11.266 9.152 24.322 1.00 54.82 H new ATOM 0 HB3 GLU A 38 12.629 10.158 24.768 1.00 54.82 H new ATOM 0 HG2 GLU A 38 12.169 10.459 22.369 1.00165.84 H new ATOM 0 HG3 GLU A 38 13.716 9.656 22.552 1.00165.84 H new ATOM 514 N CYS A 39 15.168 7.797 23.452 1.00 15.84 N ATOM 515 CA CYS A 39 16.599 7.953 23.213 1.00 14.30 C ATOM 516 C CYS A 39 16.957 9.441 23.126 1.00 22.31 C ATOM 517 O CYS A 39 16.134 10.249 22.697 1.00 32.92 O ATOM 518 CB CYS A 39 16.972 7.260 21.899 1.00 18.08 C ATOM 519 SG CYS A 39 15.870 7.846 20.587 1.00 17.41 S ATOM 0 H CYS A 39 14.665 7.306 22.713 1.00 15.84 H new ATOM 0 HA CYS A 39 17.152 7.502 24.037 1.00 14.30 H new ATOM 0 HB2 CYS A 39 18.009 7.474 21.642 1.00 18.08 H new ATOM 0 HB3 CYS A 39 16.887 6.179 22.007 1.00 18.08 H new ATOM 524 N PRO A 40 18.153 9.826 23.515 1.00 27.27 N ATOM 525 CA PRO A 40 18.582 11.255 23.462 1.00 47.66 C ATOM 526 C PRO A 40 18.919 11.692 22.038 1.00 71.54 C ATOM 527 O PRO A 40 19.601 10.980 21.303 1.00 87.70 O ATOM 528 CB PRO A 40 19.826 11.280 24.358 1.00 53.85 C ATOM 529 CG PRO A 40 20.416 9.916 24.209 1.00 46.04 C ATOM 530 CD PRO A 40 19.227 8.963 24.042 1.00 25.70 C ATOM 0 HA PRO A 40 17.801 11.941 23.790 1.00 47.66 H new ATOM 0 HB2 PRO A 40 20.527 12.053 24.044 1.00 53.85 H new ATOM 0 HB3 PRO A 40 19.565 11.489 25.395 1.00 53.85 H new ATOM 0 HG2 PRO A 40 21.079 9.869 23.345 1.00 46.04 H new ATOM 0 HG3 PRO A 40 21.011 9.650 25.083 1.00 46.04 H new ATOM 0 HD2 PRO A 40 19.460 8.150 23.354 1.00 25.70 H new ATOM 0 HD3 PRO A 40 18.944 8.507 24.991 1.00 25.70 H new ATOM 538 N GLY A 41 18.438 12.869 21.661 1.00105.24 N ATOM 539 CA GLY A 41 18.698 13.396 20.327 1.00147.55 C ATOM 540 C GLY A 41 20.189 13.627 20.120 1.00161.74 C ATOM 541 O GLY A 41 20.740 13.305 19.068 1.00244.37 O ATOM 0 H GLY A 41 17.870 13.474 22.254 1.00105.24 H new ATOM 0 HA2 GLY A 41 18.325 12.699 19.576 1.00147.55 H new ATOM 0 HA3 GLY A 41 18.157 14.332 20.189 1.00147.55 H new ATOM 545 N LEU A 42 20.834 14.186 21.141 1.00162.48 N ATOM 546 CA LEU A 42 22.273 14.467 21.094 1.00191.48 C ATOM 547 C LEU A 42 22.962 13.863 22.314 1.00166.66 C ATOM 548 O LEU A 42 22.432 13.914 23.423 1.00251.38 O ATOM 549 CB LEU A 42 22.507 15.979 21.080 1.00307.99 C ATOM 550 CG LEU A 42 21.794 16.615 19.880 1.00452.28 C ATOM 551 CD1 LEU A 42 21.942 18.137 19.958 1.00681.24 C ATOM 552 CD2 LEU A 42 22.415 16.106 18.565 1.00527.46 C ATOM 0 H LEU A 42 20.384 14.455 22.016 1.00162.48 H new ATOM 0 HA LEU A 42 22.688 14.025 20.188 1.00191.48 H new ATOM 0 HB2 LEU A 42 22.139 16.420 22.006 1.00307.99 H new ATOM 0 HB3 LEU A 42 23.576 16.188 21.030 1.00307.99 H new ATOM 0 HG LEU A 42 20.739 16.343 19.902 1.00452.28 H new ATOM 0 HD11 LEU A 42 21.437 18.596 19.108 1.00681.24 H new ATOM 0 HD12 LEU A 42 21.495 18.499 20.884 1.00681.24 H new ATOM 0 HD13 LEU A 42 22.999 18.401 19.938 1.00681.24 H new ATOM 0 HD21 LEU A 42 21.902 16.563 17.719 1.00527.46 H new ATOM 0 HD22 LEU A 42 23.472 16.372 18.535 1.00527.46 H new ATOM 0 HD23 LEU A 42 22.311 15.022 18.509 1.00527.46 H new ATOM 564 N THR A 43 24.150 13.294 22.104 1.00178.52 N ATOM 565 CA THR A 43 24.911 12.683 23.199 1.00240.84 C ATOM 566 C THR A 43 26.159 13.526 23.515 1.00372.31 C ATOM 567 O THR A 43 27.042 13.651 22.667 1.00500.13 O ATOM 568 CB THR A 43 25.361 11.281 22.797 1.00354.13 C ATOM 569 OG1 THR A 43 24.232 10.518 22.396 1.00508.50 O ATOM 570 CG2 THR A 43 26.039 10.602 23.988 1.00463.04 C ATOM 0 H THR A 43 24.605 13.243 21.193 1.00178.52 H new ATOM 0 HA THR A 43 24.269 12.633 24.079 1.00240.84 H new ATOM 0 HB THR A 43 26.066 11.349 21.968 1.00354.13 H new ATOM 0 HG1 THR A 43 24.521 9.618 22.136 1.00508.50 H new ATOM 0 HG21 THR A 43 26.361 9.601 23.701 1.00463.04 H new ATOM 0 HG22 THR A 43 26.906 11.187 24.296 1.00463.04 H new ATOM 0 HG23 THR A 43 25.335 10.533 24.817 1.00463.04 H new ATOM 578 N PRO A 44 26.268 14.103 24.694 1.00488.39 N ATOM 579 CA PRO A 44 27.451 14.931 25.069 1.00760.13 C ATOM 580 C PRO A 44 28.621 14.074 25.550 1.00735.36 C ATOM 581 O PRO A 44 29.028 14.160 26.710 1.00999.99 O ATOM 582 CB PRO A 44 26.905 15.803 26.201 1.00999.99 C ATOM 583 CG PRO A 44 25.916 14.923 26.895 1.00856.94 C ATOM 584 CD PRO A 44 25.295 14.039 25.803 1.00548.09 C ATOM 0 HA PRO A 44 27.852 15.501 24.231 1.00760.13 H new ATOM 0 HB2 PRO A 44 27.699 16.121 26.877 1.00999.99 H new ATOM 0 HB3 PRO A 44 26.433 16.707 25.816 1.00999.99 H new ATOM 0 HG2 PRO A 44 26.403 14.316 27.658 1.00856.94 H new ATOM 0 HG3 PRO A 44 25.152 15.516 27.398 1.00856.94 H new ATOM 0 HD2 PRO A 44 25.153 13.016 26.151 1.00548.09 H new ATOM 0 HD3 PRO A 44 24.317 14.410 25.497 1.00548.09 H new ATOM 592 N ILE A 45 29.157 13.247 24.658 1.00518.33 N ATOM 593 CA ILE A 45 30.277 12.383 25.015 1.00582.79 C ATOM 594 C ILE A 45 31.533 13.210 25.273 1.00795.93 C ATOM 595 O ILE A 45 31.796 14.193 24.579 1.00898.75 O ATOM 596 CB ILE A 45 30.548 11.381 23.893 1.00474.41 C ATOM 597 CG1 ILE A 45 31.629 10.395 24.344 1.00516.90 C ATOM 598 CG2 ILE A 45 31.027 12.126 22.644 1.00760.75 C ATOM 599 CD1 ILE A 45 31.699 9.225 23.361 1.00566.81 C ATOM 0 H ILE A 45 28.839 13.157 23.693 1.00518.33 H new ATOM 0 HA ILE A 45 30.015 11.844 25.926 1.00582.79 H new ATOM 0 HB ILE A 45 29.631 10.839 23.661 1.00474.41 H new ATOM 0 HG12 ILE A 45 32.595 10.898 24.396 1.00516.90 H new ATOM 0 HG13 ILE A 45 31.406 10.028 25.346 1.00516.90 H new ATOM 0 HG21 ILE A 45 31.220 11.410 21.845 1.00760.75 H new ATOM 0 HG22 ILE A 45 30.259 12.830 22.323 1.00760.75 H new ATOM 0 HG23 ILE A 45 31.944 12.669 22.874 1.00760.75 H new ATOM 0 HD11 ILE A 45 32.469 8.524 23.684 1.00566.81 H new ATOM 0 HD12 ILE A 45 30.735 8.717 23.331 1.00566.81 H new ATOM 0 HD13 ILE A 45 31.943 9.599 22.367 1.00566.81 H new ATOM 611 N ALA A 46 32.307 12.802 26.275 1.00999.99 N ATOM 612 CA ALA A 46 33.535 13.512 26.617 1.00999.99 C ATOM 613 C ALA A 46 34.332 12.729 27.654 1.00999.99 C ATOM 614 O ALA A 46 35.492 12.451 27.395 1.00999.99 O ATOM 615 CB ALA A 46 33.200 14.898 27.168 1.00999.99 C ATOM 616 OXT ALA A 46 33.773 12.416 28.692 1.00999.99 O ATOM 0 H ALA A 46 32.108 11.990 26.860 1.00999.99 H new ATOM 0 HA ALA A 46 34.137 13.617 25.714 1.00999.99 H new ATOM 0 HB1 ALA A 46 34.122 15.422 27.421 1.00999.99 H new ATOM 0 HB2 ALA A 46 32.655 15.467 26.415 1.00999.99 H new ATOM 0 HB3 ALA A 46 32.584 14.795 28.062 1.00999.99 H new TER 622 ALA A 46