USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=11 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+ -121:sc= 0.104 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.0666 K(o=-0.067,f=-1.9!) USER MOD Single : A 18 THR OG1 : rot -24:sc= -1.52 USER MOD Single : A 24 MET CE :methyl -158:sc= -0.056 (180deg=-0.634) USER MOD Single : A 26 THR OG1 : rot -170:sc= -0.0401 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -167:sc= 1.35 (180deg=1.22) USER MOD Single : A 32 THR OG1 : rot -21:sc= 1.26 USER MOD Single : A 33 THR OG1 : rot 52:sc= 0.407 USER MOD Single : A 35 ASN : amide:sc= -0.0393 X(o=-0.039,f=-0.039) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.104 USER MOD Single : A 43 THR OG1 : rot 180:sc= -1.61! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 23.748 -0.455 11.093 1.00999.99 N ATOM 2 CA GLY A 1 24.412 -0.156 12.392 1.00999.99 C ATOM 3 C GLY A 1 23.820 -1.040 13.483 1.00999.99 C ATOM 4 O GLY A 1 23.080 -1.983 13.199 1.00999.99 O ATOM 0 H1 GLY A 1 24.461 -0.765 10.402 1.00999.99 H new ATOM 0 H2 GLY A 1 23.045 -1.210 11.228 1.00999.99 H new ATOM 0 H3 GLY A 1 23.273 0.401 10.741 1.00999.99 H new ATOM 0 HA2 GLY A 1 25.485 -0.329 12.312 1.00999.99 H new ATOM 0 HA3 GLY A 1 24.277 0.895 12.648 1.00999.99 H new ATOM 10 N LEU A 2 24.149 -0.731 14.734 1.00999.99 N ATOM 11 CA LEU A 2 23.645 -1.505 15.861 1.00895.59 C ATOM 12 C LEU A 2 22.125 -1.408 15.940 1.00532.27 C ATOM 13 O LEU A 2 21.447 -2.390 16.238 1.00625.21 O ATOM 14 CB LEU A 2 24.266 -0.999 17.168 1.00999.99 C ATOM 15 CG LEU A 2 25.721 -1.469 17.269 1.00999.99 C ATOM 16 CD1 LEU A 2 26.550 -0.865 16.129 1.00999.99 C ATOM 17 CD2 LEU A 2 26.299 -1.025 18.616 1.00999.99 C ATOM 0 H LEU A 2 24.759 0.045 14.991 1.00999.99 H new ATOM 0 HA LEU A 2 23.922 -2.549 15.713 1.00895.59 H new ATOM 0 HB2 LEU A 2 24.223 0.090 17.204 1.00999.99 H new ATOM 0 HB3 LEU A 2 23.695 -1.369 18.020 1.00999.99 H new ATOM 0 HG LEU A 2 25.756 -2.556 17.192 1.00999.99 H new ATOM 0 HD11 LEU A 2 27.582 -1.205 16.210 1.00999.99 H new ATOM 0 HD12 LEU A 2 26.137 -1.182 15.171 1.00999.99 H new ATOM 0 HD13 LEU A 2 26.520 0.223 16.194 1.00999.99 H new ATOM 0 HD21 LEU A 2 27.334 -1.356 18.695 1.00999.99 H new ATOM 0 HD22 LEU A 2 26.259 0.062 18.689 1.00999.99 H new ATOM 0 HD23 LEU A 2 25.715 -1.464 19.425 1.00999.99 H new ATOM 29 N CYS A 3 21.598 -0.220 15.665 1.00271.28 N ATOM 30 CA CYS A 3 20.155 -0.012 15.704 1.00104.50 C ATOM 31 C CYS A 3 19.510 -0.526 14.420 1.00 90.98 C ATOM 32 O CYS A 3 19.640 0.090 13.362 1.00207.28 O ATOM 33 CB CYS A 3 19.836 1.478 15.868 1.00 37.83 C ATOM 34 SG CYS A 3 20.487 2.078 17.447 1.00 81.56 S ATOM 0 H CYS A 3 22.142 0.606 15.415 1.00271.28 H new ATOM 0 HA CYS A 3 19.754 -0.563 16.555 1.00104.50 H new ATOM 0 HB2 CYS A 3 20.273 2.045 15.046 1.00 37.83 H new ATOM 0 HB3 CYS A 3 18.758 1.635 15.826 1.00 37.83 H new ATOM 39 N SER A 4 18.815 -1.653 14.521 1.00 85.31 N ATOM 40 CA SER A 4 18.150 -2.236 13.359 1.00 92.94 C ATOM 41 C SER A 4 17.120 -1.266 12.814 1.00 67.37 C ATOM 42 O SER A 4 16.986 -1.086 11.604 1.00102.28 O ATOM 43 CB SER A 4 17.431 -3.520 13.757 1.00123.83 C ATOM 44 OG SER A 4 16.908 -4.144 12.591 1.00178.89 O ATOM 0 H SER A 4 18.697 -2.179 15.387 1.00 85.31 H new ATOM 0 HA SER A 4 18.905 -2.450 12.602 1.00 92.94 H new ATOM 0 HB2 SER A 4 18.120 -4.194 14.267 1.00123.83 H new ATOM 0 HB3 SER A 4 16.626 -3.298 14.457 1.00123.83 H new ATOM 0 HG SER A 4 16.446 -4.971 12.842 1.00178.89 H new ATOM 50 N GLU A 5 16.378 -0.661 13.734 1.00 41.67 N ATOM 51 CA GLU A 5 15.327 0.280 13.381 1.00 41.21 C ATOM 52 C GLU A 5 15.250 1.397 14.417 1.00 41.92 C ATOM 53 O GLU A 5 16.174 1.579 15.212 1.00 74.72 O ATOM 54 CB GLU A 5 13.994 -0.459 13.312 1.00 49.24 C ATOM 55 CG GLU A 5 13.737 -1.149 14.645 1.00 55.48 C ATOM 56 CD GLU A 5 12.526 -2.071 14.533 1.00 92.06 C ATOM 57 OE1 GLU A 5 11.950 -2.133 13.459 1.00206.49 O ATOM 58 OE2 GLU A 5 12.194 -2.702 15.523 1.00197.24 O1- ATOM 0 H GLU A 5 16.488 -0.808 14.737 1.00 41.67 H new ATOM 0 HA GLU A 5 15.550 0.722 12.410 1.00 41.21 H new ATOM 0 HB2 GLU A 5 13.188 0.240 13.089 1.00 49.24 H new ATOM 0 HB3 GLU A 5 14.012 -1.193 12.506 1.00 49.24 H new ATOM 0 HG2 GLU A 5 14.615 -1.723 14.941 1.00 55.48 H new ATOM 0 HG3 GLU A 5 13.566 -0.404 15.422 1.00 55.48 H new ATOM 65 N ASN A 6 14.153 2.143 14.404 1.00 50.73 N ATOM 66 CA ASN A 6 13.982 3.236 15.353 1.00 71.04 C ATOM 67 C ASN A 6 14.023 2.704 16.781 1.00 65.17 C ATOM 68 O ASN A 6 14.600 3.328 17.671 1.00 94.86 O ATOM 69 CB ASN A 6 12.648 3.942 15.106 1.00 94.83 C ATOM 70 CG ASN A 6 12.715 4.743 13.809 1.00160.94 C ATOM 71 OD1 ASN A 6 13.802 5.063 13.331 1.00219.73 O ATOM 72 ND2 ASN A 6 11.609 5.086 13.208 1.00244.88 N ATOM 0 H ASN A 6 13.377 2.014 13.755 1.00 50.73 H new ATOM 0 HA ASN A 6 14.796 3.948 15.214 1.00 71.04 H new ATOM 0 HB2 ASN A 6 11.844 3.208 15.049 1.00 94.83 H new ATOM 0 HB3 ASN A 6 12.417 4.604 15.941 1.00 94.83 H new ATOM 0 HD21 ASN A 6 11.645 5.621 12.340 1.00244.88 H new ATOM 0 HD22 ASN A 6 10.708 4.820 13.606 1.00244.88 H new ATOM 79 N GLY A 7 13.410 1.538 16.989 1.00 51.80 N ATOM 80 CA GLY A 7 13.378 0.908 18.313 1.00 71.47 C ATOM 81 C GLY A 7 13.973 -0.493 18.255 1.00 41.04 C ATOM 82 O GLY A 7 13.280 -1.485 18.468 1.00 44.54 O ATOM 0 H GLY A 7 12.929 1.010 16.260 1.00 51.80 H new ATOM 0 HA2 GLY A 7 13.936 1.517 19.025 1.00 71.47 H new ATOM 0 HA3 GLY A 7 12.350 0.858 18.673 1.00 71.47 H new ATOM 86 N ASP A 8 15.265 -0.559 17.961 1.00 27.00 N ATOM 87 CA ASP A 8 15.955 -1.842 17.872 1.00 14.15 C ATOM 88 C ASP A 8 15.900 -2.573 19.206 1.00 9.37 C ATOM 89 O ASP A 8 15.681 -3.783 19.254 1.00 14.61 O ATOM 90 CB ASP A 8 17.413 -1.627 17.465 1.00 15.06 C ATOM 91 CG ASP A 8 18.096 -2.975 17.256 1.00 21.22 C ATOM 92 OD1 ASP A 8 17.493 -3.981 17.588 1.00119.56 O ATOM 93 OD2 ASP A 8 19.214 -2.980 16.766 1.00133.27 O1- ATOM 0 H ASP A 8 15.854 0.254 17.781 1.00 27.00 H new ATOM 0 HA ASP A 8 15.455 -2.449 17.117 1.00 14.15 H new ATOM 0 HB2 ASP A 8 17.461 -1.039 16.549 1.00 15.06 H new ATOM 0 HB3 ASP A 8 17.935 -1.060 18.236 1.00 15.06 H new ATOM 98 N CYS A 9 16.095 -1.830 20.288 1.00 5.93 N ATOM 99 CA CYS A 9 16.059 -2.418 21.620 1.00 7.54 C ATOM 100 C CYS A 9 14.685 -3.020 21.892 1.00 14.60 C ATOM 101 O CYS A 9 14.567 -4.108 22.454 1.00 25.78 O ATOM 102 CB CYS A 9 16.382 -1.359 22.665 1.00 6.63 C ATOM 103 SG CYS A 9 18.135 -0.958 22.541 1.00 10.91 S ATOM 0 H CYS A 9 16.278 -0.827 20.270 1.00 5.93 H new ATOM 0 HA CYS A 9 16.806 -3.210 21.676 1.00 7.54 H new ATOM 0 HB2 CYS A 9 15.776 -0.468 22.502 1.00 6.63 H new ATOM 0 HB3 CYS A 9 16.146 -1.727 23.664 1.00 6.63 H new ATOM 108 N ALA A 10 13.653 -2.300 21.472 1.00 16.26 N ATOM 109 CA ALA A 10 12.279 -2.756 21.649 1.00 32.04 C ATOM 110 C ALA A 10 11.332 -1.896 20.812 1.00 45.47 C ATOM 111 O ALA A 10 11.719 -0.840 20.315 1.00119.04 O ATOM 112 CB ALA A 10 11.883 -2.690 23.131 1.00 30.10 C ATOM 0 H ALA A 10 13.741 -1.397 21.006 1.00 16.26 H new ATOM 0 HA ALA A 10 12.206 -3.791 21.315 1.00 32.04 H new ATOM 0 HB1 ALA A 10 10.855 -3.033 23.249 1.00 30.10 H new ATOM 0 HB2 ALA A 10 12.547 -3.328 23.714 1.00 30.10 H new ATOM 0 HB3 ALA A 10 11.965 -1.662 23.484 1.00 30.10 H new ATOM 118 N ALA A 11 10.098 -2.359 20.653 1.00 30.62 N ATOM 119 CA ALA A 11 9.116 -1.619 19.866 1.00 35.24 C ATOM 120 C ALA A 11 8.862 -0.238 20.469 1.00 22.78 C ATOM 121 O ALA A 11 8.748 0.751 19.745 1.00 53.33 O ATOM 122 CB ALA A 11 7.803 -2.400 19.806 1.00 60.49 C ATOM 0 H ALA A 11 9.755 -3.233 21.053 1.00 30.62 H new ATOM 0 HA ALA A 11 9.513 -1.491 18.859 1.00 35.24 H new ATOM 0 HB1 ALA A 11 7.075 -1.842 19.217 1.00 60.49 H new ATOM 0 HB2 ALA A 11 7.978 -3.371 19.342 1.00 60.49 H new ATOM 0 HB3 ALA A 11 7.419 -2.545 20.816 1.00 60.49 H new ATOM 128 N ASP A 12 8.769 -0.179 21.795 1.00 18.98 N ATOM 129 CA ASP A 12 8.521 1.089 22.482 1.00 31.05 C ATOM 130 C ASP A 12 9.824 1.846 22.723 1.00 22.98 C ATOM 131 O ASP A 12 9.837 3.076 22.773 1.00 37.14 O ATOM 132 CB ASP A 12 7.832 0.823 23.821 1.00 48.35 C ATOM 133 CG ASP A 12 6.417 0.303 23.586 1.00104.83 C ATOM 134 OD1 ASP A 12 5.935 0.439 22.474 1.00258.73 O ATOM 135 OD2 ASP A 12 5.837 -0.223 24.521 1.00213.46 O1- ATOM 0 H ASP A 12 8.860 -0.986 22.412 1.00 18.98 H new ATOM 0 HA ASP A 12 7.878 1.700 21.849 1.00 31.05 H new ATOM 0 HB2 ASP A 12 8.405 0.095 24.396 1.00 48.35 H new ATOM 0 HB3 ASP A 12 7.798 1.739 24.410 1.00 48.35 H new ATOM 140 N GLU A 13 10.918 1.106 22.878 1.00 17.60 N ATOM 141 CA GLU A 13 12.221 1.723 23.121 1.00 12.01 C ATOM 142 C GLU A 13 12.796 2.317 21.839 1.00 10.07 C ATOM 143 O GLU A 13 12.395 1.949 20.735 1.00 12.81 O ATOM 144 CB GLU A 13 13.190 0.686 23.687 1.00 11.74 C ATOM 145 CG GLU A 13 12.697 0.221 25.059 1.00 13.49 C ATOM 146 CD GLU A 13 12.862 1.343 26.078 1.00142.36 C ATOM 147 OE1 GLU A 13 13.575 2.285 25.780 1.00339.06 O ATOM 148 OE2 GLU A 13 12.272 1.243 27.140 1.00335.28 O1- ATOM 0 H GLU A 13 10.931 0.087 22.840 1.00 17.60 H new ATOM 0 HA GLU A 13 12.085 2.529 23.842 1.00 12.01 H new ATOM 0 HB2 GLU A 13 13.266 -0.164 23.009 1.00 11.74 H new ATOM 0 HB3 GLU A 13 14.188 1.115 23.774 1.00 11.74 H new ATOM 0 HG2 GLU A 13 11.650 -0.075 24.998 1.00 13.49 H new ATOM 0 HG3 GLU A 13 13.258 -0.657 25.378 1.00 13.49 H new ATOM 155 N CYS A 14 13.745 3.243 21.999 1.00 9.12 N ATOM 156 CA CYS A 14 14.390 3.901 20.860 1.00 10.69 C ATOM 157 C CYS A 14 15.838 3.440 20.731 1.00 9.56 C ATOM 158 O CYS A 14 16.458 3.050 21.717 1.00 13.62 O ATOM 159 CB CYS A 14 14.360 5.420 21.050 1.00 13.96 C ATOM 160 SG CYS A 14 15.319 6.212 19.733 1.00 42.96 S ATOM 0 H CYS A 14 14.084 3.555 22.909 1.00 9.12 H new ATOM 0 HA CYS A 14 13.847 3.634 19.954 1.00 10.69 H new ATOM 0 HB2 CYS A 14 13.331 5.779 21.032 1.00 13.96 H new ATOM 0 HB3 CYS A 14 14.772 5.684 22.024 1.00 13.96 H new ATOM 165 N CYS A 15 16.370 3.490 19.511 1.00 9.60 N ATOM 166 CA CYS A 15 17.751 3.080 19.260 1.00 9.28 C ATOM 167 C CYS A 15 18.350 3.970 18.182 1.00 9.92 C ATOM 168 O CYS A 15 17.771 4.126 17.107 1.00 13.31 O ATOM 169 CB CYS A 15 17.793 1.619 18.799 1.00 12.90 C ATOM 170 SG CYS A 15 19.499 1.006 18.848 1.00 39.11 S ATOM 0 H CYS A 15 15.868 3.809 18.683 1.00 9.60 H new ATOM 0 HA CYS A 15 18.326 3.176 20.181 1.00 9.28 H new ATOM 0 HB2 CYS A 15 17.159 1.008 19.441 1.00 12.90 H new ATOM 0 HB3 CYS A 15 17.396 1.536 17.787 1.00 12.90 H new ATOM 175 N VAL A 16 19.505 4.562 18.468 1.00 9.56 N ATOM 176 CA VAL A 16 20.155 5.441 17.502 1.00 11.99 C ATOM 177 C VAL A 16 21.670 5.358 17.636 1.00 7.73 C ATOM 178 O VAL A 16 22.216 5.500 18.731 1.00 8.83 O ATOM 179 CB VAL A 16 19.685 6.878 17.725 1.00 18.37 C ATOM 180 CG1 VAL A 16 20.154 7.367 19.098 1.00 39.61 C ATOM 181 CG2 VAL A 16 20.265 7.777 16.633 1.00115.21 C ATOM 0 H VAL A 16 20.006 4.451 19.350 1.00 9.56 H new ATOM 0 HA VAL A 16 19.884 5.123 16.495 1.00 11.99 H new ATOM 0 HB VAL A 16 18.596 6.914 17.685 1.00 18.37 H new ATOM 0 HG11 VAL A 16 19.817 8.392 19.254 1.00 39.61 H new ATOM 0 HG12 VAL A 16 19.737 6.726 19.875 1.00 39.61 H new ATOM 0 HG13 VAL A 16 21.242 7.332 19.144 1.00 39.61 H new ATOM 0 HG21 VAL A 16 19.931 8.802 16.790 1.00115.21 H new ATOM 0 HG22 VAL A 16 21.354 7.740 16.672 1.00115.21 H new ATOM 0 HG23 VAL A 16 19.925 7.430 15.657 1.00115.21 H new ATOM 191 N ASP A 17 22.344 5.121 16.513 1.00 14.34 N ATOM 192 CA ASP A 17 23.802 5.017 16.502 1.00 11.90 C ATOM 193 C ASP A 17 24.432 6.323 16.038 1.00 13.15 C ATOM 194 O ASP A 17 24.029 6.897 15.026 1.00 25.96 O ATOM 195 CB ASP A 17 24.235 3.889 15.563 1.00 20.80 C ATOM 196 CG ASP A 17 23.840 2.540 16.150 1.00 28.72 C ATOM 197 OD1 ASP A 17 23.839 1.572 15.407 1.00135.42 O ATOM 198 OD2 ASP A 17 23.540 2.494 17.332 1.00114.17 O1- ATOM 0 H ASP A 17 21.905 4.998 15.600 1.00 14.34 H new ATOM 0 HA ASP A 17 24.137 4.803 17.517 1.00 11.90 H new ATOM 0 HB2 ASP A 17 23.770 4.020 14.586 1.00 20.80 H new ATOM 0 HB3 ASP A 17 25.314 3.926 15.410 1.00 20.80 H new ATOM 203 N THR A 18 25.440 6.777 16.779 1.00 11.55 N ATOM 204 CA THR A 18 26.155 8.009 16.446 1.00 17.10 C ATOM 205 C THR A 18 27.633 7.706 16.270 1.00 10.63 C ATOM 206 O THR A 18 28.120 6.682 16.741 1.00 6.49 O ATOM 207 CB THR A 18 25.980 9.044 17.557 1.00 28.52 C ATOM 208 OG1 THR A 18 26.276 8.448 18.809 1.00 26.49 O ATOM 209 CG2 THR A 18 24.544 9.566 17.559 1.00 45.38 C ATOM 0 H THR A 18 25.782 6.309 17.618 1.00 11.55 H new ATOM 0 HA THR A 18 25.746 8.412 15.519 1.00 17.10 H new ATOM 0 HB THR A 18 26.660 9.878 17.383 1.00 28.52 H new ATOM 0 HG1 THR A 18 26.145 7.479 18.749 1.00 26.49 H new ATOM 0 HG21 THR A 18 24.426 10.303 18.353 1.00 45.38 H new ATOM 0 HG22 THR A 18 24.324 10.030 16.598 1.00 45.38 H new ATOM 0 HG23 THR A 18 23.856 8.738 17.728 1.00 45.38 H new ATOM 217 N VAL A 19 28.340 8.606 15.602 1.00 16.32 N ATOM 218 CA VAL A 19 29.755 8.444 15.374 1.00 13.34 C ATOM 219 C VAL A 19 30.268 9.621 14.572 1.00 25.88 C ATOM 220 O VAL A 19 29.846 9.875 13.445 1.00 42.11 O ATOM 221 CB VAL A 19 30.068 7.141 14.642 1.00 15.48 C ATOM 222 CG1 VAL A 19 29.181 7.004 13.399 1.00 29.06 C ATOM 223 CG2 VAL A 19 31.544 7.146 14.222 1.00 20.67 C ATOM 0 H VAL A 19 27.946 9.460 15.208 1.00 16.32 H new ATOM 0 HA VAL A 19 30.253 8.402 16.343 1.00 13.34 H new ATOM 0 HB VAL A 19 29.872 6.299 15.306 1.00 15.48 H new ATOM 0 HG11 VAL A 19 29.414 6.071 12.886 1.00 29.06 H new ATOM 0 HG12 VAL A 19 28.133 7.001 13.698 1.00 29.06 H new ATOM 0 HG13 VAL A 19 29.364 7.843 12.727 1.00 29.06 H new ATOM 0 HG21 VAL A 19 31.776 6.219 13.698 1.00 20.67 H new ATOM 0 HG22 VAL A 19 31.731 7.993 13.561 1.00 20.67 H new ATOM 0 HG23 VAL A 19 32.174 7.230 15.108 1.00 20.67 H new ATOM 233 N PHE A 20 31.172 10.331 15.191 1.00 24.58 N ATOM 234 CA PHE A 20 31.780 11.509 14.600 1.00 40.34 C ATOM 235 C PHE A 20 33.133 11.174 13.985 1.00 40.37 C ATOM 236 O PHE A 20 33.325 11.312 12.777 1.00 66.02 O ATOM 237 CB PHE A 20 31.942 12.596 15.680 1.00 48.79 C ATOM 238 CG PHE A 20 32.118 11.976 17.060 1.00 35.75 C ATOM 239 CD1 PHE A 20 31.068 11.254 17.667 1.00 30.20 C ATOM 240 CD2 PHE A 20 33.329 12.140 17.747 1.00 40.95 C ATOM 241 CE1 PHE A 20 31.243 10.705 18.941 1.00 30.41 C ATOM 242 CE2 PHE A 20 33.498 11.586 19.021 1.00 45.84 C ATOM 243 CZ PHE A 20 32.455 10.869 19.617 1.00 40.81 C ATOM 0 H PHE A 20 31.515 10.113 16.127 1.00 24.58 H new ATOM 0 HA PHE A 20 31.132 11.877 13.805 1.00 40.34 H new ATOM 0 HB2 PHE A 20 32.804 13.220 15.446 1.00 48.79 H new ATOM 0 HB3 PHE A 20 31.068 13.247 15.679 1.00 48.79 H new ATOM 0 HD1 PHE A 20 30.130 11.126 17.148 1.00 30.20 H new ATOM 0 HD2 PHE A 20 34.135 12.696 17.291 1.00 40.95 H new ATOM 0 HE1 PHE A 20 30.439 10.152 19.404 1.00 30.41 H new ATOM 0 HE2 PHE A 20 34.434 11.712 19.544 1.00 45.84 H new ATOM 0 HZ PHE A 20 32.587 10.442 20.600 1.00 40.81 H new ATOM 253 N GLU A 21 34.077 10.769 14.825 1.00 41.31 N ATOM 254 CA GLU A 21 35.415 10.457 14.373 1.00 56.16 C ATOM 255 C GLU A 21 35.695 8.961 14.449 1.00 58.61 C ATOM 256 O GLU A 21 34.802 8.160 14.722 1.00201.19 O ATOM 257 CB GLU A 21 36.370 11.219 15.263 1.00 57.37 C ATOM 258 CG GLU A 21 36.278 10.677 16.687 1.00193.56 C ATOM 259 CD GLU A 21 37.025 11.601 17.644 1.00304.62 C ATOM 260 OE1 GLU A 21 37.664 12.524 17.167 1.00451.81 O ATOM 261 OE2 GLU A 21 36.942 11.376 18.840 1.00442.88 O1- ATOM 0 H GLU A 21 33.933 10.650 15.828 1.00 41.31 H new ATOM 0 HA GLU A 21 35.535 10.745 13.329 1.00 56.16 H new ATOM 0 HB2 GLU A 21 37.389 11.120 14.890 1.00 57.37 H new ATOM 0 HB3 GLU A 21 36.127 12.282 15.250 1.00 57.37 H new ATOM 0 HG2 GLU A 21 35.233 10.596 16.988 1.00193.56 H new ATOM 0 HG3 GLU A 21 36.702 9.674 16.732 1.00193.56 H new ATOM 268 N GLY A 22 36.946 8.598 14.190 1.00 86.70 N ATOM 269 CA GLY A 22 37.359 7.191 14.209 1.00104.66 C ATOM 270 C GLY A 22 37.944 6.788 15.562 1.00 71.50 C ATOM 271 O GLY A 22 38.152 5.603 15.824 1.00 89.87 O ATOM 0 H GLY A 22 37.694 9.254 13.964 1.00 86.70 H new ATOM 0 HA2 GLY A 22 36.502 6.558 13.981 1.00104.66 H new ATOM 0 HA3 GLY A 22 38.099 7.019 13.428 1.00104.66 H new ATOM 275 N ASP A 23 38.216 7.770 16.411 1.00 44.68 N ATOM 276 CA ASP A 23 38.789 7.489 17.726 1.00 43.33 C ATOM 277 C ASP A 23 37.852 6.618 18.554 1.00 37.55 C ATOM 278 O ASP A 23 38.296 5.717 19.266 1.00 61.37 O ATOM 279 CB ASP A 23 39.058 8.796 18.475 1.00 40.74 C ATOM 280 CG ASP A 23 40.222 9.540 17.827 1.00141.86 C ATOM 281 OD1 ASP A 23 40.920 8.931 17.032 1.00328.18 O ATOM 282 OD2 ASP A 23 40.398 10.706 18.135 1.00304.58 O1- ATOM 0 H ASP A 23 38.052 8.758 16.219 1.00 44.68 H new ATOM 0 HA ASP A 23 39.726 6.953 17.576 1.00 43.33 H new ATOM 0 HB2 ASP A 23 38.165 9.421 18.464 1.00 40.74 H new ATOM 0 HB3 ASP A 23 39.287 8.585 19.520 1.00 40.74 H new ATOM 287 N MET A 24 36.557 6.897 18.464 1.00 23.24 N ATOM 288 CA MET A 24 35.569 6.133 19.220 1.00 32.50 C ATOM 289 C MET A 24 34.182 6.265 18.597 1.00 25.13 C ATOM 290 O MET A 24 33.950 7.118 17.742 1.00 54.40 O ATOM 291 CB MET A 24 35.531 6.622 20.670 1.00 47.36 C ATOM 292 CG MET A 24 35.113 8.094 20.707 1.00151.73 C ATOM 293 SD MET A 24 35.199 8.710 22.409 1.00209.23 S ATOM 294 CE MET A 24 33.783 7.799 23.075 1.00243.29 C ATOM 0 H MET A 24 36.168 7.639 17.882 1.00 23.24 H new ATOM 0 HA MET A 24 35.859 5.083 19.196 1.00 32.50 H new ATOM 0 HB2 MET A 24 34.830 6.020 21.249 1.00 47.36 H new ATOM 0 HB3 MET A 24 36.511 6.501 21.131 1.00 47.36 H new ATOM 0 HG2 MET A 24 35.765 8.684 20.063 1.00151.73 H new ATOM 0 HG3 MET A 24 34.100 8.204 20.321 1.00151.73 H new ATOM 0 HE1 MET A 24 33.415 8.302 23.970 1.00243.29 H new ATOM 0 HE2 MET A 24 32.990 7.762 22.328 1.00243.29 H new ATOM 0 HE3 MET A 24 34.090 6.784 23.329 1.00243.29 H new ATOM 304 N VAL A 25 33.260 5.407 19.041 1.00 22.44 N ATOM 305 CA VAL A 25 31.884 5.417 18.537 1.00 15.37 C ATOM 306 C VAL A 25 30.895 5.600 19.683 1.00 17.47 C ATOM 307 O VAL A 25 31.096 5.093 20.786 1.00 29.52 O ATOM 308 CB VAL A 25 31.577 4.107 17.801 1.00 23.36 C ATOM 309 CG1 VAL A 25 30.078 4.046 17.451 1.00 58.39 C ATOM 310 CG2 VAL A 25 32.409 4.045 16.515 1.00 55.25 C ATOM 0 H VAL A 25 33.442 4.696 19.749 1.00 22.44 H new ATOM 0 HA VAL A 25 31.782 6.252 17.843 1.00 15.37 H new ATOM 0 HB VAL A 25 31.828 3.261 18.441 1.00 23.36 H new ATOM 0 HG11 VAL A 25 29.864 3.114 16.928 1.00 58.39 H new ATOM 0 HG12 VAL A 25 29.488 4.092 18.367 1.00 58.39 H new ATOM 0 HG13 VAL A 25 29.819 4.889 16.810 1.00 58.39 H new ATOM 0 HG21 VAL A 25 32.195 3.116 15.988 1.00 55.25 H new ATOM 0 HG22 VAL A 25 32.156 4.891 15.877 1.00 55.25 H new ATOM 0 HG23 VAL A 25 33.469 4.084 16.765 1.00 55.25 H new ATOM 320 N THR A 26 29.827 6.343 19.405 1.00 13.60 N ATOM 321 CA THR A 26 28.790 6.623 20.397 1.00 21.19 C ATOM 322 C THR A 26 27.440 6.062 19.951 1.00 16.55 C ATOM 323 O THR A 26 27.048 6.207 18.793 1.00 11.43 O ATOM 324 CB THR A 26 28.682 8.135 20.580 1.00 27.07 C ATOM 325 OG1 THR A 26 29.914 8.629 21.084 1.00 34.75 O ATOM 326 CG2 THR A 26 27.555 8.464 21.563 1.00 44.39 C ATOM 0 H THR A 26 29.655 6.766 18.493 1.00 13.60 H new ATOM 0 HA THR A 26 29.061 6.145 21.338 1.00 21.19 H new ATOM 0 HB THR A 26 28.461 8.603 19.621 1.00 27.07 H new ATOM 0 HG1 THR A 26 29.806 9.565 21.353 1.00 34.75 H new ATOM 0 HG21 THR A 26 27.485 9.545 21.688 1.00 44.39 H new ATOM 0 HG22 THR A 26 26.611 8.081 21.175 1.00 44.39 H new ATOM 0 HG23 THR A 26 27.766 8.000 22.527 1.00 44.39 H new ATOM 334 N ARG A 27 26.735 5.421 20.883 1.00 22.38 N ATOM 335 CA ARG A 27 25.422 4.836 20.591 1.00 20.21 C ATOM 336 C ARG A 27 24.492 5.016 21.787 1.00 16.96 C ATOM 337 O ARG A 27 24.952 5.158 22.920 1.00 20.06 O ATOM 338 CB ARG A 27 25.578 3.346 20.278 1.00 22.14 C ATOM 339 CG ARG A 27 26.050 2.604 21.533 1.00124.30 C ATOM 340 CD ARG A 27 26.438 1.171 21.163 1.00109.38 C ATOM 341 NE ARG A 27 26.819 0.425 22.358 1.00227.73 N ATOM 342 CZ ARG A 27 28.036 0.536 22.880 1.00426.12 C ATOM 343 NH1 ARG A 27 28.352 -0.144 23.947 1.00767.09 N1+ ATOM 344 NH2 ARG A 27 28.915 1.325 22.325 1.00581.78 N ATOM 0 H ARG A 27 27.048 5.293 21.845 1.00 22.38 H new ATOM 0 HA ARG A 27 24.992 5.343 19.727 1.00 20.21 H new ATOM 0 HB2 ARG A 27 24.628 2.935 19.936 1.00 22.14 H new ATOM 0 HB3 ARG A 27 26.296 3.207 19.470 1.00 22.14 H new ATOM 0 HG2 ARG A 27 26.902 3.120 21.975 1.00124.30 H new ATOM 0 HG3 ARG A 27 25.259 2.596 22.283 1.00124.30 H new ATOM 0 HD2 ARG A 27 25.602 0.677 20.669 1.00109.38 H new ATOM 0 HD3 ARG A 27 27.266 1.183 20.454 1.00109.38 H new ATOM 0 HE ARG A 27 26.139 -0.193 22.801 1.00227.73 H new ATOM 0 HH11 ARG A 27 27.665 -0.761 24.381 1.00767.09 H new ATOM 0 HH12 ARG A 27 29.286 -0.059 24.348 1.00767.09 H new ATOM 0 HH21 ARG A 27 28.668 1.857 21.490 1.00581.78 H new ATOM 0 HH22 ARG A 27 29.849 1.410 22.726 1.00581.78 H new ATOM 358 N SER A 28 23.180 5.017 21.535 1.00 14.60 N ATOM 359 CA SER A 28 22.203 5.188 22.613 1.00 14.92 C ATOM 360 C SER A 28 20.991 4.286 22.401 1.00 12.12 C ATOM 361 O SER A 28 20.608 3.994 21.268 1.00 13.41 O ATOM 362 CB SER A 28 21.748 6.647 22.671 1.00 23.26 C ATOM 363 OG SER A 28 22.867 7.477 22.952 1.00146.32 O ATOM 0 H SER A 28 22.774 4.903 20.606 1.00 14.60 H new ATOM 0 HA SER A 28 22.680 4.912 23.553 1.00 14.92 H new ATOM 0 HB2 SER A 28 21.295 6.937 21.723 1.00 23.26 H new ATOM 0 HB3 SER A 28 20.986 6.772 23.440 1.00 23.26 H new ATOM 0 HG SER A 28 22.579 8.413 22.988 1.00146.32 H new ATOM 369 N CYS A 29 20.385 3.861 23.505 1.00 10.48 N ATOM 370 CA CYS A 29 19.207 3.005 23.446 1.00 9.97 C ATOM 371 C CYS A 29 18.617 2.840 24.845 1.00 11.60 C ATOM 372 O CYS A 29 19.266 2.293 25.738 1.00 15.64 O ATOM 373 CB CYS A 29 19.567 1.633 22.850 1.00 9.52 C ATOM 374 SG CYS A 29 18.152 0.968 21.957 1.00 10.40 S ATOM 0 H CYS A 29 20.690 4.095 24.450 1.00 10.48 H new ATOM 0 HA CYS A 29 18.463 3.473 22.801 1.00 9.97 H new ATOM 0 HB2 CYS A 29 20.420 1.730 22.178 1.00 9.52 H new ATOM 0 HB3 CYS A 29 19.863 0.947 23.644 1.00 9.52 H new ATOM 379 N GLU A 30 17.394 3.324 25.037 1.00 13.52 N ATOM 380 CA GLU A 30 16.742 3.232 26.340 1.00 17.41 C ATOM 381 C GLU A 30 16.104 1.860 26.533 1.00 10.81 C ATOM 382 O GLU A 30 15.683 1.220 25.571 1.00 23.22 O ATOM 383 CB GLU A 30 15.675 4.320 26.464 1.00 37.83 C ATOM 384 CG GLU A 30 16.334 5.695 26.326 1.00108.13 C ATOM 385 CD GLU A 30 17.256 5.951 27.513 1.00240.52 C ATOM 386 OE1 GLU A 30 17.084 5.294 28.526 1.00422.56 O ATOM 387 OE2 GLU A 30 18.122 6.803 27.390 1.00410.81 O1- ATOM 0 H GLU A 30 16.838 3.780 24.314 1.00 13.52 H new ATOM 0 HA GLU A 30 17.498 3.373 27.113 1.00 17.41 H new ATOM 0 HB2 GLU A 30 14.915 4.189 25.693 1.00 37.83 H new ATOM 0 HB3 GLU A 30 15.170 4.241 27.427 1.00 37.83 H new ATOM 0 HG2 GLU A 30 16.901 5.744 25.397 1.00108.13 H new ATOM 0 HG3 GLU A 30 15.570 6.470 26.274 1.00108.13 H new ATOM 394 N LYS A 31 16.036 1.417 27.787 1.00 11.96 N ATOM 395 CA LYS A 31 15.447 0.117 28.116 1.00 11.40 C ATOM 396 C LYS A 31 14.158 0.317 28.908 1.00 10.99 C ATOM 397 O LYS A 31 14.070 1.210 29.750 1.00 12.86 O ATOM 398 CB LYS A 31 16.430 -0.707 28.954 1.00 21.40 C ATOM 399 CG LYS A 31 17.812 -0.737 28.284 1.00 57.81 C ATOM 400 CD LYS A 31 17.749 -1.518 26.966 1.00115.52 C ATOM 401 CE LYS A 31 19.171 -1.773 26.463 1.00250.23 C ATOM 402 NZ LYS A 31 19.115 -2.525 25.177 1.00462.10 N1+ ATOM 0 H LYS A 31 16.381 1.938 28.593 1.00 11.96 H new ATOM 0 HA LYS A 31 15.228 -0.413 27.189 1.00 11.40 H new ATOM 0 HB2 LYS A 31 16.513 -0.280 29.953 1.00 21.40 H new ATOM 0 HB3 LYS A 31 16.054 -1.723 29.072 1.00 21.40 H new ATOM 0 HG2 LYS A 31 18.154 0.281 28.095 1.00 57.81 H new ATOM 0 HG3 LYS A 31 18.538 -1.198 28.953 1.00 57.81 H new ATOM 0 HD2 LYS A 31 17.228 -2.464 27.115 1.00115.52 H new ATOM 0 HD3 LYS A 31 17.183 -0.956 26.223 1.00115.52 H new ATOM 0 HE2 LYS A 31 19.693 -0.827 26.321 1.00250.23 H new ATOM 0 HE3 LYS A 31 19.734 -2.340 27.204 1.00250.23 H new ATOM 0 HZ1 LYS A 31 20.061 -2.889 24.946 1.00462.10 H new ATOM 0 HZ2 LYS A 31 18.451 -3.320 25.268 1.00462.10 H new ATOM 0 HZ3 LYS A 31 18.794 -1.891 24.418 1.00462.10 H new ATOM 416 N THR A 32 13.162 -0.517 28.632 1.00 15.51 N ATOM 417 CA THR A 32 11.885 -0.417 29.325 1.00 22.44 C ATOM 418 C THR A 32 12.035 -0.831 30.785 1.00 26.60 C ATOM 419 O THR A 32 12.536 -1.915 31.088 1.00 57.43 O ATOM 420 CB THR A 32 10.847 -1.309 28.640 1.00 56.28 C ATOM 421 OG1 THR A 32 10.691 -0.896 27.289 1.00111.17 O ATOM 422 CG2 THR A 32 9.506 -1.192 29.367 1.00102.70 C ATOM 0 H THR A 32 13.214 -1.264 27.939 1.00 15.51 H new ATOM 0 HA THR A 32 11.551 0.620 29.287 1.00 22.44 H new ATOM 0 HB THR A 32 11.183 -2.345 28.670 1.00 56.28 H new ATOM 0 HG1 THR A 32 11.007 0.026 27.190 1.00111.17 H new ATOM 0 HG21 THR A 32 8.769 -1.828 28.876 1.00102.70 H new ATOM 0 HG22 THR A 32 9.625 -1.507 30.404 1.00102.70 H new ATOM 0 HG23 THR A 32 9.166 -0.157 29.340 1.00102.70 H new ATOM 430 N THR A 33 11.596 0.043 31.682 1.00 22.47 N ATOM 431 CA THR A 33 11.676 -0.224 33.116 1.00 41.60 C ATOM 432 C THR A 33 10.566 0.483 33.845 1.00 38.03 C ATOM 433 O THR A 33 10.718 1.616 34.302 1.00 52.73 O ATOM 434 CB THR A 33 13.030 0.221 33.670 1.00 63.25 C ATOM 435 OG1 THR A 33 13.289 1.558 33.264 1.00 96.20 O ATOM 436 CG2 THR A 33 14.131 -0.698 33.140 1.00121.65 C ATOM 0 H THR A 33 11.181 0.944 31.444 1.00 22.47 H new ATOM 0 HA THR A 33 11.570 -1.298 33.269 1.00 41.60 H new ATOM 0 HB THR A 33 13.012 0.168 34.759 1.00 63.25 H new ATOM 0 HG1 THR A 33 12.526 2.125 33.500 1.00 96.20 H new ATOM 0 HG21 THR A 33 15.094 -0.378 33.537 1.00121.65 H new ATOM 0 HG22 THR A 33 13.932 -1.723 33.453 1.00121.65 H new ATOM 0 HG23 THR A 33 14.153 -0.649 32.051 1.00121.65 H new ATOM 444 N GLY A 34 9.446 -0.211 33.966 1.00 40.93 N ATOM 445 CA GLY A 34 8.313 0.341 34.661 1.00 45.59 C ATOM 446 C GLY A 34 7.642 1.430 33.831 1.00 40.97 C ATOM 447 O GLY A 34 6.423 1.436 33.664 1.00 82.17 O ATOM 0 H GLY A 34 9.305 -1.150 33.592 1.00 40.93 H new ATOM 0 HA2 GLY A 34 7.595 -0.450 34.879 1.00 45.59 H new ATOM 0 HA3 GLY A 34 8.634 0.753 35.618 1.00 45.59 H new ATOM 451 N ASN A 35 8.453 2.348 33.305 1.00 32.51 N ATOM 452 CA ASN A 35 7.944 3.446 32.479 1.00 33.20 C ATOM 453 C ASN A 35 8.767 3.565 31.200 1.00 23.17 C ATOM 454 O ASN A 35 9.990 3.421 31.223 1.00 27.01 O ATOM 455 CB ASN A 35 8.012 4.761 33.255 1.00 54.51 C ATOM 456 CG ASN A 35 7.256 4.634 34.565 1.00 80.73 C ATOM 457 OD1 ASN A 35 7.835 4.810 35.637 1.00117.80 O ATOM 458 ND2 ASN A 35 5.993 4.337 34.547 1.00220.46 N ATOM 0 H ASN A 35 9.465 2.354 33.435 1.00 32.51 H new ATOM 0 HA ASN A 35 6.907 3.235 32.219 1.00 33.20 H new ATOM 0 HB2 ASN A 35 9.052 5.024 33.450 1.00 54.51 H new ATOM 0 HB3 ASN A 35 7.587 5.567 32.657 1.00 54.51 H new ATOM 0 HD21 ASN A 35 5.477 4.249 35.423 1.00220.46 H new ATOM 0 HD22 ASN A 35 5.516 4.192 33.657 1.00220.46 H new ATOM 465 N PHE A 36 8.091 3.824 30.088 1.00 35.72 N ATOM 466 CA PHE A 36 8.762 3.954 28.803 1.00 33.41 C ATOM 467 C PHE A 36 9.337 5.357 28.632 1.00 28.51 C ATOM 468 O PHE A 36 8.754 6.338 29.093 1.00 45.23 O ATOM 469 CB PHE A 36 7.760 3.670 27.690 1.00 67.53 C ATOM 470 CG PHE A 36 7.332 2.224 27.755 1.00 86.71 C ATOM 471 CD1 PHE A 36 6.226 1.860 28.532 1.00106.51 C ATOM 472 CD2 PHE A 36 8.039 1.249 27.041 1.00 99.48 C ATOM 473 CE1 PHE A 36 5.824 0.520 28.593 1.00134.48 C ATOM 474 CE2 PHE A 36 7.637 -0.090 27.101 1.00134.27 C ATOM 475 CZ PHE A 36 6.529 -0.455 27.878 1.00149.48 C ATOM 0 H PHE A 36 7.079 3.948 30.051 1.00 35.72 H new ATOM 0 HA PHE A 36 9.584 3.240 28.758 1.00 33.41 H new ATOM 0 HB2 PHE A 36 6.893 4.322 27.792 1.00 67.53 H new ATOM 0 HB3 PHE A 36 8.208 3.885 26.720 1.00 67.53 H new ATOM 0 HD1 PHE A 36 5.683 2.613 29.084 1.00106.51 H new ATOM 0 HD2 PHE A 36 8.894 1.530 26.444 1.00 99.48 H new ATOM 0 HE1 PHE A 36 4.970 0.239 29.192 1.00134.48 H new ATOM 0 HE2 PHE A 36 8.180 -0.842 26.549 1.00134.27 H new ATOM 0 HZ PHE A 36 6.219 -1.489 27.925 1.00149.48 H new ATOM 485 N THR A 37 10.486 5.443 27.961 1.00 20.06 N ATOM 486 CA THR A 37 11.147 6.724 27.722 1.00 27.18 C ATOM 487 C THR A 37 11.489 6.863 26.244 1.00 41.87 C ATOM 488 O THR A 37 10.756 6.387 25.377 1.00169.86 O ATOM 489 CB THR A 37 12.428 6.813 28.555 1.00 26.52 C ATOM 490 OG1 THR A 37 13.373 5.869 28.071 1.00 81.95 O ATOM 491 CG2 THR A 37 12.108 6.511 30.019 1.00 75.69 C ATOM 0 H THR A 37 10.978 4.638 27.573 1.00 20.06 H new ATOM 0 HA THR A 37 10.473 7.529 28.013 1.00 27.18 H new ATOM 0 HB THR A 37 12.844 7.817 28.476 1.00 26.52 H new ATOM 0 HG1 THR A 37 14.194 5.926 28.603 1.00 81.95 H new ATOM 0 HG21 THR A 37 13.021 6.575 30.612 1.00 75.69 H new ATOM 0 HG22 THR A 37 11.383 7.236 30.390 1.00 75.69 H new ATOM 0 HG23 THR A 37 11.692 5.507 30.101 1.00 75.69 H new ATOM 499 N GLU A 38 12.607 7.518 25.964 1.00 26.53 N ATOM 500 CA GLU A 38 13.041 7.717 24.585 1.00 30.29 C ATOM 501 C GLU A 38 14.526 8.064 24.528 1.00 25.39 C ATOM 502 O GLU A 38 15.085 8.604 25.482 1.00 51.60 O ATOM 503 CB GLU A 38 12.224 8.838 23.939 1.00 54.82 C ATOM 504 CG GLU A 38 12.438 10.142 24.711 1.00165.84 C ATOM 505 CD GLU A 38 11.538 11.236 24.149 1.00292.92 C ATOM 506 OE1 GLU A 38 11.592 12.342 24.660 1.00414.19 O ATOM 507 OE2 GLU A 38 10.805 10.951 23.215 1.00537.65 O1- ATOM 0 H GLU A 38 13.228 7.919 26.667 1.00 26.53 H new ATOM 0 HA GLU A 38 12.881 6.788 24.038 1.00 30.29 H new ATOM 0 HB2 GLU A 38 12.523 8.966 22.899 1.00 54.82 H new ATOM 0 HB3 GLU A 38 11.166 8.575 23.936 1.00 54.82 H new ATOM 0 HG2 GLU A 38 12.220 9.988 25.768 1.00165.84 H new ATOM 0 HG3 GLU A 38 13.482 10.448 24.642 1.00165.84 H new ATOM 514 N CYS A 39 15.153 7.758 23.397 1.00 15.84 N ATOM 515 CA CYS A 39 16.571 8.046 23.216 1.00 14.30 C ATOM 516 C CYS A 39 16.799 9.561 23.179 1.00 22.31 C ATOM 517 O CYS A 39 15.920 10.306 22.746 1.00 32.92 O ATOM 518 CB CYS A 39 17.054 7.416 21.906 1.00 18.08 C ATOM 519 SG CYS A 39 15.973 7.940 20.552 1.00 17.41 S ATOM 0 H CYS A 39 14.705 7.313 22.596 1.00 15.84 H new ATOM 0 HA CYS A 39 17.133 7.626 24.051 1.00 14.30 H new ATOM 0 HB2 CYS A 39 18.082 7.716 21.702 1.00 18.08 H new ATOM 0 HB3 CYS A 39 17.050 6.329 21.989 1.00 18.08 H new ATOM 524 N PRO A 40 17.942 10.038 23.618 1.00 27.27 N ATOM 525 CA PRO A 40 18.244 11.497 23.619 1.00 47.66 C ATOM 526 C PRO A 40 18.555 12.014 22.216 1.00 71.54 C ATOM 527 O PRO A 40 19.289 11.383 21.456 1.00 87.70 O ATOM 528 CB PRO A 40 19.465 11.607 24.538 1.00 53.85 C ATOM 529 CG PRO A 40 20.170 10.301 24.375 1.00 46.04 C ATOM 530 CD PRO A 40 19.073 9.255 24.154 1.00 25.70 C ATOM 0 HA PRO A 40 17.400 12.099 23.957 1.00 47.66 H new ATOM 0 HB2 PRO A 40 20.104 12.442 24.252 1.00 53.85 H new ATOM 0 HB3 PRO A 40 19.169 11.773 25.574 1.00 53.85 H new ATOM 0 HG2 PRO A 40 20.857 10.331 23.529 1.00 46.04 H new ATOM 0 HG3 PRO A 40 20.763 10.064 25.259 1.00 46.04 H new ATOM 0 HD2 PRO A 40 19.392 8.483 23.454 1.00 25.70 H new ATOM 0 HD3 PRO A 40 18.806 8.752 25.084 1.00 25.70 H new ATOM 538 N GLY A 41 17.992 13.168 21.888 1.00105.24 N ATOM 539 CA GLY A 41 18.210 13.773 20.580 1.00147.55 C ATOM 540 C GLY A 41 19.679 14.134 20.383 1.00161.74 C ATOM 541 O GLY A 41 20.234 13.957 19.298 1.00244.37 O ATOM 0 H GLY A 41 17.383 13.703 22.506 1.00105.24 H new ATOM 0 HA2 GLY A 41 17.894 13.082 19.798 1.00147.55 H new ATOM 0 HA3 GLY A 41 17.596 14.668 20.482 1.00147.55 H new ATOM 545 N LEU A 42 20.299 14.643 21.444 1.00162.48 N ATOM 546 CA LEU A 42 21.710 15.039 21.400 1.00191.48 C ATOM 547 C LEU A 42 22.556 14.092 22.244 1.00166.66 C ATOM 548 O LEU A 42 22.113 13.608 23.286 1.00251.38 O ATOM 549 CB LEU A 42 21.862 16.465 21.936 1.00307.99 C ATOM 550 CG LEU A 42 20.951 17.420 21.156 1.00452.28 C ATOM 551 CD1 LEU A 42 21.081 18.830 21.743 1.00681.24 C ATOM 552 CD2 LEU A 42 21.353 17.440 19.672 1.00527.46 C ATOM 0 H LEU A 42 19.849 14.792 22.347 1.00162.48 H new ATOM 0 HA LEU A 42 22.051 14.994 20.366 1.00191.48 H new ATOM 0 HB2 LEU A 42 21.609 16.493 22.996 1.00307.99 H new ATOM 0 HB3 LEU A 42 22.900 16.786 21.848 1.00307.99 H new ATOM 0 HG LEU A 42 19.919 17.080 21.237 1.00452.28 H new ATOM 0 HD11 LEU A 42 20.435 19.514 21.192 1.00681.24 H new ATOM 0 HD12 LEU A 42 20.785 18.816 22.792 1.00681.24 H new ATOM 0 HD13 LEU A 42 22.116 19.164 21.663 1.00681.24 H new ATOM 0 HD21 LEU A 42 20.700 18.121 19.127 1.00527.46 H new ATOM 0 HD22 LEU A 42 22.386 17.776 19.579 1.00527.46 H new ATOM 0 HD23 LEU A 42 21.259 16.437 19.256 1.00527.46 H new ATOM 564 N THR A 43 23.777 13.831 21.787 1.00178.52 N ATOM 565 CA THR A 43 24.679 12.940 22.509 1.00240.84 C ATOM 566 C THR A 43 25.145 13.598 23.814 1.00372.31 C ATOM 567 O THR A 43 25.250 14.822 23.886 1.00500.13 O ATOM 568 CB THR A 43 25.887 12.619 21.623 1.00354.13 C ATOM 569 OG1 THR A 43 26.543 13.828 21.266 1.00508.50 O ATOM 570 CG2 THR A 43 25.417 11.899 20.359 1.00463.04 C ATOM 0 H THR A 43 24.162 14.220 20.927 1.00178.52 H new ATOM 0 HA THR A 43 24.153 12.018 22.756 1.00240.84 H new ATOM 0 HB THR A 43 26.579 11.976 22.168 1.00354.13 H new ATOM 0 HG1 THR A 43 27.317 13.625 20.701 1.00508.50 H new ATOM 0 HG21 THR A 43 26.277 11.671 19.729 1.00463.04 H new ATOM 0 HG22 THR A 43 24.913 10.973 20.634 1.00463.04 H new ATOM 0 HG23 THR A 43 24.726 12.539 19.811 1.00463.04 H new ATOM 578 N PRO A 44 25.423 12.825 24.845 1.00488.39 N ATOM 579 CA PRO A 44 25.880 13.376 26.158 1.00760.13 C ATOM 580 C PRO A 44 27.335 13.845 26.119 1.00735.36 C ATOM 581 O PRO A 44 27.815 14.484 27.054 1.00999.99 O ATOM 582 CB PRO A 44 25.702 12.193 27.116 1.00999.99 C ATOM 583 CG PRO A 44 25.908 10.989 26.261 1.00856.94 C ATOM 584 CD PRO A 44 25.336 11.348 24.886 1.00548.09 C ATOM 0 HA PRO A 44 25.317 14.261 26.454 1.00760.13 H new ATOM 0 HB2 PRO A 44 26.425 12.230 27.931 1.00999.99 H new ATOM 0 HB3 PRO A 44 24.710 12.194 27.569 1.00999.99 H new ATOM 0 HG2 PRO A 44 26.966 10.737 26.190 1.00856.94 H new ATOM 0 HG3 PRO A 44 25.400 10.120 26.681 1.00856.94 H new ATOM 0 HD2 PRO A 44 25.911 10.890 24.081 1.00548.09 H new ATOM 0 HD3 PRO A 44 24.307 11.004 24.778 1.00548.09 H new ATOM 592 N ILE A 45 28.035 13.512 25.039 1.00518.33 N ATOM 593 CA ILE A 45 29.436 13.898 24.906 1.00582.79 C ATOM 594 C ILE A 45 29.603 15.400 25.119 1.00795.93 C ATOM 595 O ILE A 45 30.638 15.855 25.609 1.00898.75 O ATOM 596 CB ILE A 45 29.958 13.509 23.518 1.00474.41 C ATOM 597 CG1 ILE A 45 31.482 13.669 23.479 1.00516.90 C ATOM 598 CG2 ILE A 45 29.323 14.412 22.453 1.00760.75 C ATOM 599 CD1 ILE A 45 32.027 13.045 22.193 1.00566.81 C ATOM 0 H ILE A 45 27.661 12.982 24.252 1.00518.33 H new ATOM 0 HA ILE A 45 30.012 13.372 25.668 1.00582.79 H new ATOM 0 HB ILE A 45 29.695 12.471 23.314 1.00474.41 H new ATOM 0 HG12 ILE A 45 31.749 14.725 23.525 1.00516.90 H new ATOM 0 HG13 ILE A 45 31.931 13.188 24.348 1.00516.90 H new ATOM 0 HG21 ILE A 45 29.697 14.132 21.468 1.00760.75 H new ATOM 0 HG22 ILE A 45 28.239 14.296 22.476 1.00760.75 H new ATOM 0 HG23 ILE A 45 29.581 15.451 22.657 1.00760.75 H new ATOM 0 HD11 ILE A 45 33.111 13.158 22.164 1.00566.81 H new ATOM 0 HD12 ILE A 45 31.772 11.986 22.166 1.00566.81 H new ATOM 0 HD13 ILE A 45 31.587 13.546 21.331 1.00566.81 H new ATOM 611 N ALA A 46 28.582 16.164 24.752 1.00999.99 N ATOM 612 CA ALA A 46 28.628 17.613 24.908 1.00999.99 C ATOM 613 C ALA A 46 27.240 18.219 24.716 1.00999.99 C ATOM 614 O ALA A 46 26.302 17.458 24.545 1.00999.99 O ATOM 615 CB ALA A 46 29.596 18.219 23.891 1.00999.99 C ATOM 616 OXT ALA A 46 27.137 19.433 24.743 1.00999.99 O ATOM 0 H ALA A 46 27.717 15.808 24.347 1.00999.99 H new ATOM 0 HA ALA A 46 28.974 17.838 25.917 1.00999.99 H new ATOM 0 HB1 ALA A 46 29.624 19.302 24.015 1.00999.99 H new ATOM 0 HB2 ALA A 46 30.594 17.810 24.050 1.00999.99 H new ATOM 0 HB3 ALA A 46 29.262 17.978 22.882 1.00999.99 H new TER 622 ALA A 46