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+ 169:sc= 0 (180deg=-0.107) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -1.56 K(o=-1.6,f=-0.69!) USER MOD Single : A 18 THR OG1 : rot 25:sc= -2.52! USER MOD Single : A 24 MET CE :methyl -161:sc= 0 (180deg=-0.44) USER MOD Single : A 26 THR OG1 : rot -170:sc= -0.048 USER MOD Single : A 28 SER OG : rot -56:sc=-0.00515 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 37 THR OG1 : rot 30:sc= 0.511 USER MOD Single : A 43 THR OG1 : rot -64:sc= 0.932 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.471 -3.636 16.180 1.00999.99 N ATOM 2 CA GLY A 1 26.154 -3.730 16.872 1.00999.99 C ATOM 3 C GLY A 1 25.347 -2.465 16.608 1.00999.99 C ATOM 4 O GLY A 1 24.697 -1.933 17.508 1.00999.99 O ATOM 0 H1 GLY A 1 28.091 -4.405 16.507 1.00999.99 H new ATOM 0 H2 GLY A 1 27.330 -3.718 15.153 1.00999.99 H new ATOM 0 H3 GLY A 1 27.912 -2.720 16.397 1.00999.99 H new ATOM 0 HA2 GLY A 1 25.607 -4.603 16.517 1.00999.99 H new ATOM 0 HA3 GLY A 1 26.303 -3.861 17.944 1.00999.99 H new ATOM 10 N LEU A 2 25.390 -1.987 15.369 1.00999.99 N ATOM 11 CA LEU A 2 24.655 -0.783 14.999 1.00895.59 C ATOM 12 C LEU A 2 23.160 -1.077 14.935 1.00532.27 C ATOM 13 O LEU A 2 22.750 -2.166 14.532 1.00625.21 O ATOM 14 CB LEU A 2 25.134 -0.275 13.638 1.00999.99 C ATOM 15 CG LEU A 2 26.641 0.005 13.682 1.00999.99 C ATOM 16 CD1 LEU A 2 27.111 0.435 12.289 1.00999.99 C ATOM 17 CD2 LEU A 2 26.943 1.123 14.698 1.00999.99 C ATOM 0 H LEU A 2 25.922 -2.411 14.609 1.00999.99 H new ATOM 0 HA LEU A 2 24.837 -0.018 15.754 1.00895.59 H new ATOM 0 HB2 LEU A 2 24.916 -1.014 12.868 1.00999.99 H new ATOM 0 HB3 LEU A 2 24.595 0.634 13.370 1.00999.99 H new ATOM 0 HG LEU A 2 27.168 -0.899 13.988 1.00999.99 H new ATOM 0 HD11 LEU A 2 28.182 0.636 12.312 1.00999.99 H new ATOM 0 HD12 LEU A 2 26.907 -0.362 11.574 1.00999.99 H new ATOM 0 HD13 LEU A 2 26.579 1.337 11.988 1.00999.99 H new ATOM 0 HD21 LEU A 2 28.016 1.314 14.721 1.00999.99 H new ATOM 0 HD22 LEU A 2 26.419 2.033 14.404 1.00999.99 H new ATOM 0 HD23 LEU A 2 26.608 0.815 15.688 1.00999.99 H new ATOM 29 N CYS A 3 22.348 -0.101 15.335 1.00271.28 N ATOM 30 CA CYS A 3 20.897 -0.267 15.321 1.00104.50 C ATOM 31 C CYS A 3 20.312 0.145 13.974 1.00 90.98 C ATOM 32 O CYS A 3 20.387 1.308 13.578 1.00207.28 O ATOM 33 CB CYS A 3 20.264 0.571 16.433 1.00 37.83 C ATOM 34 SG CYS A 3 20.603 -0.207 18.031 1.00 81.56 S ATOM 0 H CYS A 3 22.668 0.808 15.671 1.00271.28 H new ATOM 0 HA CYS A 3 20.675 -1.321 15.487 1.00104.50 H new ATOM 0 HB2 CYS A 3 20.667 1.584 16.415 1.00 37.83 H new ATOM 0 HB3 CYS A 3 19.189 0.653 16.276 1.00 37.83 H new ATOM 39 N SER A 4 19.720 -0.824 13.280 1.00 85.31 N ATOM 40 CA SER A 4 19.110 -0.563 11.983 1.00 92.94 C ATOM 41 C SER A 4 17.816 0.212 12.165 1.00 67.37 C ATOM 42 O SER A 4 17.702 1.373 11.770 1.00102.28 O ATOM 43 CB SER A 4 18.792 -1.886 11.286 1.00123.83 C ATOM 44 OG SER A 4 18.477 -1.635 9.923 1.00178.89 O ATOM 0 H SER A 4 19.651 -1.792 13.594 1.00 85.31 H new ATOM 0 HA SER A 4 19.807 0.018 11.380 1.00 92.94 H new ATOM 0 HB2 SER A 4 19.645 -2.561 11.356 1.00123.83 H new ATOM 0 HB3 SER A 4 17.954 -2.378 11.780 1.00123.83 H new ATOM 0 HG SER A 4 18.274 -2.482 9.473 1.00178.89 H new ATOM 50 N GLU A 5 16.846 -0.457 12.773 1.00 41.67 N ATOM 51 CA GLU A 5 15.544 0.141 13.027 1.00 41.21 C ATOM 52 C GLU A 5 15.583 0.993 14.289 1.00 41.92 C ATOM 53 O GLU A 5 16.451 0.814 15.144 1.00 74.72 O ATOM 54 CB GLU A 5 14.488 -0.952 13.168 1.00 49.24 C ATOM 55 CG GLU A 5 14.952 -1.961 14.207 1.00 55.48 C ATOM 56 CD GLU A 5 13.930 -3.084 14.342 1.00 92.06 C ATOM 57 OE1 GLU A 5 14.172 -3.988 15.125 1.00206.49 O ATOM 58 OE2 GLU A 5 12.918 -3.024 13.661 1.00197.24 O1- ATOM 0 H GLU A 5 16.938 -1.419 13.101 1.00 41.67 H new ATOM 0 HA GLU A 5 15.286 0.782 12.184 1.00 41.21 H new ATOM 0 HB2 GLU A 5 13.534 -0.517 13.466 1.00 49.24 H new ATOM 0 HB3 GLU A 5 14.328 -1.446 12.210 1.00 49.24 H new ATOM 0 HG2 GLU A 5 15.919 -2.372 13.919 1.00 55.48 H new ATOM 0 HG3 GLU A 5 15.090 -1.467 15.169 1.00 55.48 H new ATOM 65 N ASN A 6 14.644 1.926 14.397 1.00 50.73 N ATOM 66 CA ASN A 6 14.585 2.806 15.558 1.00 71.04 C ATOM 67 C ASN A 6 14.379 2.004 16.841 1.00 65.17 C ATOM 68 O ASN A 6 15.006 2.281 17.862 1.00 94.86 O ATOM 69 CB ASN A 6 13.444 3.810 15.395 1.00 94.83 C ATOM 70 CG ASN A 6 13.434 4.784 16.567 1.00160.94 C ATOM 71 OD1 ASN A 6 14.419 5.483 16.804 1.00219.73 O ATOM 72 ND2 ASN A 6 12.371 4.874 17.319 1.00244.88 N ATOM 0 H ASN A 6 13.918 2.092 13.700 1.00 50.73 H new ATOM 0 HA ASN A 6 15.534 3.338 15.629 1.00 71.04 H new ATOM 0 HB2 ASN A 6 13.560 4.356 14.459 1.00 94.83 H new ATOM 0 HB3 ASN A 6 12.491 3.284 15.341 1.00 94.83 H new ATOM 0 HD21 ASN A 6 12.356 5.524 18.105 1.00244.88 H new ATOM 0 HD22 ASN A 6 11.556 4.294 17.121 1.00244.88 H new ATOM 79 N GLY A 7 13.489 1.015 16.786 1.00 51.80 N ATOM 80 CA GLY A 7 13.199 0.184 17.957 1.00 71.47 C ATOM 81 C GLY A 7 14.008 -1.106 17.939 1.00 41.04 C ATOM 82 O GLY A 7 13.453 -2.199 18.048 1.00 44.54 O ATOM 0 H GLY A 7 12.959 0.769 15.950 1.00 51.80 H new ATOM 0 HA2 GLY A 7 13.423 0.743 18.866 1.00 71.47 H new ATOM 0 HA3 GLY A 7 12.135 -0.053 17.982 1.00 71.47 H new ATOM 86 N ASP A 8 15.318 -0.971 17.806 1.00 27.00 N ATOM 87 CA ASP A 8 16.196 -2.137 17.781 1.00 14.15 C ATOM 88 C ASP A 8 16.121 -2.896 19.100 1.00 9.37 C ATOM 89 O ASP A 8 15.998 -4.120 19.117 1.00 14.61 O ATOM 90 CB ASP A 8 17.640 -1.706 17.523 1.00 15.06 C ATOM 91 CG ASP A 8 18.535 -2.935 17.399 1.00 21.22 C ATOM 92 OD1 ASP A 8 18.044 -4.027 17.630 1.00119.56 O ATOM 93 OD2 ASP A 8 19.698 -2.765 17.075 1.00133.27 O1- ATOM 0 H ASP A 8 15.797 -0.075 17.714 1.00 27.00 H new ATOM 0 HA ASP A 8 15.865 -2.793 16.976 1.00 14.15 H new ATOM 0 HB2 ASP A 8 17.694 -1.113 16.610 1.00 15.06 H new ATOM 0 HB3 ASP A 8 17.990 -1.071 18.337 1.00 15.06 H new ATOM 98 N CYS A 9 16.197 -2.160 20.201 1.00 5.93 N ATOM 99 CA CYS A 9 16.137 -2.774 21.522 1.00 7.54 C ATOM 100 C CYS A 9 14.787 -3.448 21.726 1.00 14.60 C ATOM 101 O CYS A 9 14.699 -4.555 22.256 1.00 25.78 O ATOM 102 CB CYS A 9 16.348 -1.719 22.600 1.00 6.63 C ATOM 103 SG CYS A 9 18.047 -1.147 22.526 1.00 10.91 S ATOM 0 H CYS A 9 16.299 -1.145 20.207 1.00 5.93 H new ATOM 0 HA CYS A 9 16.926 -3.523 21.594 1.00 7.54 H new ATOM 0 HB2 CYS A 9 15.662 -0.885 22.451 1.00 6.63 H new ATOM 0 HB3 CYS A 9 16.133 -2.136 23.584 1.00 6.63 H new ATOM 108 N ALA A 10 13.738 -2.760 21.290 1.00 16.26 N ATOM 109 CA ALA A 10 12.379 -3.272 21.408 1.00 32.04 C ATOM 110 C ALA A 10 11.418 -2.380 20.626 1.00 45.47 C ATOM 111 O ALA A 10 11.789 -1.289 20.191 1.00119.04 O ATOM 112 CB ALA A 10 11.960 -3.328 22.881 1.00 30.10 C ATOM 0 H ALA A 10 13.804 -1.842 20.850 1.00 16.26 H new ATOM 0 HA ALA A 10 12.346 -4.280 20.995 1.00 32.04 H new ATOM 0 HB1 ALA A 10 10.943 -3.712 22.956 1.00 30.10 H new ATOM 0 HB2 ALA A 10 12.637 -3.985 23.427 1.00 30.10 H new ATOM 0 HB3 ALA A 10 12.002 -2.327 23.310 1.00 30.10 H new ATOM 118 N ALA A 11 10.189 -2.847 20.445 1.00 30.62 N ATOM 119 CA ALA A 11 9.196 -2.074 19.708 1.00 35.24 C ATOM 120 C ALA A 11 8.927 -0.736 20.394 1.00 22.78 C ATOM 121 O ALA A 11 8.811 0.297 19.733 1.00 53.33 O ATOM 122 CB ALA A 11 7.891 -2.866 19.604 1.00 60.49 C ATOM 0 H ALA A 11 9.858 -3.747 20.794 1.00 30.62 H new ATOM 0 HA ALA A 11 9.588 -1.881 18.710 1.00 35.24 H new ATOM 0 HB1 ALA A 11 7.154 -2.282 19.052 1.00 60.49 H new ATOM 0 HB2 ALA A 11 8.076 -3.805 19.081 1.00 60.49 H new ATOM 0 HB3 ALA A 11 7.512 -3.076 20.604 1.00 60.49 H new ATOM 128 N ASP A 12 8.828 -0.760 21.720 1.00 18.98 N ATOM 129 CA ASP A 12 8.568 0.460 22.484 1.00 31.05 C ATOM 130 C ASP A 12 9.859 1.238 22.730 1.00 22.98 C ATOM 131 O ASP A 12 9.850 2.467 22.804 1.00 37.14 O ATOM 132 CB ASP A 12 7.925 0.107 23.825 1.00 48.35 C ATOM 133 CG ASP A 12 6.511 -0.422 23.602 1.00104.83 C ATOM 134 OD1 ASP A 12 5.965 -1.001 24.527 1.00258.73 O ATOM 135 OD2 ASP A 12 5.997 -0.240 22.512 1.00213.46 O1- ATOM 0 H ASP A 12 8.923 -1.603 22.286 1.00 18.98 H new ATOM 0 HA ASP A 12 7.890 1.085 21.903 1.00 31.05 H new ATOM 0 HB2 ASP A 12 8.526 -0.643 24.340 1.00 48.35 H new ATOM 0 HB3 ASP A 12 7.896 0.988 24.467 1.00 48.35 H new ATOM 140 N GLU A 13 10.965 0.514 22.863 1.00 17.60 N ATOM 141 CA GLU A 13 12.260 1.145 23.109 1.00 12.01 C ATOM 142 C GLU A 13 12.801 1.793 21.838 1.00 10.07 C ATOM 143 O GLU A 13 12.294 1.552 20.742 1.00 12.81 O ATOM 144 CB GLU A 13 13.253 0.102 23.624 1.00 11.74 C ATOM 145 CG GLU A 13 12.786 -0.412 24.987 1.00 13.49 C ATOM 146 CD GLU A 13 13.681 -1.556 25.450 1.00142.36 C ATOM 147 OE1 GLU A 13 14.889 -1.395 25.396 1.00339.06 O ATOM 148 OE2 GLU A 13 13.146 -2.576 25.851 1.00335.28 O1- ATOM 0 H GLU A 13 10.993 -0.504 22.805 1.00 17.60 H new ATOM 0 HA GLU A 13 12.127 1.924 23.860 1.00 12.01 H new ATOM 0 HB2 GLU A 13 13.329 -0.725 22.917 1.00 11.74 H new ATOM 0 HB3 GLU A 13 14.247 0.541 23.709 1.00 11.74 H new ATOM 0 HG2 GLU A 13 12.810 0.397 25.717 1.00 13.49 H new ATOM 0 HG3 GLU A 13 11.752 -0.752 24.922 1.00 13.49 H new ATOM 155 N CYS A 14 13.833 2.622 21.998 1.00 9.12 N ATOM 156 CA CYS A 14 14.451 3.320 20.865 1.00 10.69 C ATOM 157 C CYS A 14 15.967 3.159 20.897 1.00 9.56 C ATOM 158 O CYS A 14 16.577 3.148 21.965 1.00 13.62 O ATOM 159 CB CYS A 14 14.103 4.807 20.910 1.00 13.96 C ATOM 160 SG CYS A 14 14.971 5.664 19.572 1.00 42.96 S ATOM 0 H CYS A 14 14.260 2.828 22.901 1.00 9.12 H new ATOM 0 HA CYS A 14 14.065 2.882 19.945 1.00 10.69 H new ATOM 0 HB2 CYS A 14 13.027 4.944 20.807 1.00 13.96 H new ATOM 0 HB3 CYS A 14 14.387 5.230 21.873 1.00 13.96 H new ATOM 165 N CYS A 15 16.567 3.042 19.713 1.00 9.60 N ATOM 166 CA CYS A 15 18.015 2.887 19.591 1.00 9.28 C ATOM 167 C CYS A 15 18.525 3.792 18.484 1.00 9.92 C ATOM 168 O CYS A 15 17.900 3.902 17.429 1.00 13.31 O ATOM 169 CB CYS A 15 18.369 1.442 19.244 1.00 12.90 C ATOM 170 SG CYS A 15 20.159 1.219 19.390 1.00 39.11 S ATOM 0 H CYS A 15 16.070 3.052 18.822 1.00 9.60 H new ATOM 0 HA CYS A 15 18.476 3.153 20.542 1.00 9.28 H new ATOM 0 HB2 CYS A 15 17.849 0.756 19.913 1.00 12.90 H new ATOM 0 HB3 CYS A 15 18.042 1.208 18.231 1.00 12.90 H new ATOM 175 N VAL A 16 19.659 4.441 18.716 1.00 9.56 N ATOM 176 CA VAL A 16 20.222 5.331 17.710 1.00 11.99 C ATOM 177 C VAL A 16 21.742 5.334 17.795 1.00 7.73 C ATOM 178 O VAL A 16 22.319 5.701 18.818 1.00 8.83 O ATOM 179 CB VAL A 16 19.668 6.746 17.912 1.00 18.37 C ATOM 180 CG1 VAL A 16 20.279 7.385 19.167 1.00 39.61 C ATOM 181 CG2 VAL A 16 19.991 7.596 16.683 1.00115.21 C ATOM 0 H VAL A 16 20.200 4.370 19.578 1.00 9.56 H new ATOM 0 HA VAL A 16 19.939 4.977 16.719 1.00 11.99 H new ATOM 0 HB VAL A 16 18.587 6.691 18.044 1.00 18.37 H new ATOM 0 HG11 VAL A 16 19.876 8.389 19.297 1.00 39.61 H new ATOM 0 HG12 VAL A 16 20.034 6.780 20.040 1.00 39.61 H new ATOM 0 HG13 VAL A 16 21.362 7.440 19.057 1.00 39.61 H new ATOM 0 HG21 VAL A 16 19.598 8.603 16.824 1.00115.21 H new ATOM 0 HG22 VAL A 16 21.071 7.644 16.547 1.00115.21 H new ATOM 0 HG23 VAL A 16 19.534 7.148 15.801 1.00115.21 H new ATOM 191 N ASP A 17 22.386 4.904 16.716 1.00 14.34 N ATOM 192 CA ASP A 17 23.840 4.847 16.684 1.00 11.90 C ATOM 193 C ASP A 17 24.440 6.238 16.513 1.00 13.15 C ATOM 194 O ASP A 17 24.215 6.903 15.501 1.00 25.96 O ATOM 195 CB ASP A 17 24.303 3.961 15.529 1.00 20.80 C ATOM 196 CG ASP A 17 23.727 2.560 15.676 1.00 28.72 C ATOM 197 OD1 ASP A 17 23.227 2.043 14.692 1.00135.42 O ATOM 198 OD2 ASP A 17 23.794 2.024 16.771 1.00114.17 O1- ATOM 0 H ASP A 17 21.928 4.593 15.859 1.00 14.34 H new ATOM 0 HA ASP A 17 24.179 4.431 17.633 1.00 11.90 H new ATOM 0 HB2 ASP A 17 23.987 4.394 14.580 1.00 20.80 H new ATOM 0 HB3 ASP A 17 25.392 3.914 15.511 1.00 20.80 H new ATOM 203 N THR A 18 25.228 6.659 17.497 1.00 11.55 N ATOM 204 CA THR A 18 25.892 7.960 17.446 1.00 17.10 C ATOM 205 C THR A 18 27.320 7.778 16.954 1.00 10.63 C ATOM 206 O THR A 18 27.864 6.678 17.022 1.00 6.49 O ATOM 207 CB THR A 18 25.908 8.606 18.832 1.00 28.52 C ATOM 208 OG1 THR A 18 26.319 7.648 19.793 1.00 26.49 O ATOM 209 CG2 THR A 18 24.514 9.122 19.181 1.00 45.38 C ATOM 0 H THR A 18 25.423 6.119 18.340 1.00 11.55 H new ATOM 0 HA THR A 18 25.345 8.610 16.763 1.00 17.10 H new ATOM 0 HB THR A 18 26.606 9.443 18.832 1.00 28.52 H new ATOM 0 HG1 THR A 18 26.855 6.955 19.355 1.00 26.49 H new ATOM 0 HG21 THR A 18 24.533 9.581 20.170 1.00 45.38 H new ATOM 0 HG22 THR A 18 24.205 9.862 18.443 1.00 45.38 H new ATOM 0 HG23 THR A 18 23.808 8.292 19.180 1.00 45.38 H new ATOM 217 N VAL A 19 27.923 8.858 16.476 1.00 16.32 N ATOM 218 CA VAL A 19 29.281 8.819 15.988 1.00 13.34 C ATOM 219 C VAL A 19 29.676 10.195 15.503 1.00 25.88 C ATOM 220 O VAL A 19 29.085 10.754 14.579 1.00 42.11 O ATOM 221 CB VAL A 19 29.448 7.804 14.856 1.00 15.48 C ATOM 222 CG1 VAL A 19 28.403 8.052 13.765 1.00 29.06 C ATOM 223 CG2 VAL A 19 30.856 7.951 14.264 1.00 20.67 C ATOM 0 H VAL A 19 27.482 9.776 16.419 1.00 16.32 H new ATOM 0 HA VAL A 19 29.928 8.508 16.808 1.00 13.34 H new ATOM 0 HB VAL A 19 29.310 6.796 15.248 1.00 15.48 H new ATOM 0 HG11 VAL A 19 28.532 7.323 12.965 1.00 29.06 H new ATOM 0 HG12 VAL A 19 27.404 7.952 14.189 1.00 29.06 H new ATOM 0 HG13 VAL A 19 28.528 9.058 13.363 1.00 29.06 H new ATOM 0 HG21 VAL A 19 30.988 7.232 13.455 1.00 20.67 H new ATOM 0 HG22 VAL A 19 30.984 8.961 13.876 1.00 20.67 H new ATOM 0 HG23 VAL A 19 31.598 7.764 15.040 1.00 20.67 H new ATOM 233 N PHE A 20 30.672 10.732 16.161 1.00 24.58 N ATOM 234 CA PHE A 20 31.184 12.056 15.859 1.00 40.34 C ATOM 235 C PHE A 20 32.490 11.982 15.086 1.00 40.37 C ATOM 236 O PHE A 20 32.615 12.565 14.010 1.00 66.02 O ATOM 237 CB PHE A 20 31.397 12.825 17.171 1.00 48.79 C ATOM 238 CG PHE A 20 31.868 11.897 18.282 1.00 35.75 C ATOM 239 CD1 PHE A 20 31.017 10.895 18.797 1.00 30.20 C ATOM 240 CD2 PHE A 20 33.152 12.055 18.820 1.00 40.95 C ATOM 241 CE1 PHE A 20 31.459 10.067 19.832 1.00 30.41 C ATOM 242 CE2 PHE A 20 33.589 11.220 19.855 1.00 45.84 C ATOM 243 CZ PHE A 20 32.743 10.228 20.361 1.00 40.81 C ATOM 0 H PHE A 20 31.157 10.265 16.927 1.00 24.58 H new ATOM 0 HA PHE A 20 30.456 12.575 15.235 1.00 40.34 H new ATOM 0 HB2 PHE A 20 32.132 13.615 17.017 1.00 48.79 H new ATOM 0 HB3 PHE A 20 30.466 13.309 17.467 1.00 48.79 H new ATOM 0 HD1 PHE A 20 30.024 10.769 18.391 1.00 30.20 H new ATOM 0 HD2 PHE A 20 33.806 12.823 18.435 1.00 40.95 H new ATOM 0 HE1 PHE A 20 30.807 9.301 20.224 1.00 30.41 H new ATOM 0 HE2 PHE A 20 34.581 11.342 20.264 1.00 45.84 H new ATOM 0 HZ PHE A 20 33.082 9.586 21.161 1.00 40.81 H new ATOM 253 N GLU A 21 33.478 11.298 15.657 1.00 41.31 N ATOM 254 CA GLU A 21 34.781 11.195 15.045 1.00 56.16 C ATOM 255 C GLU A 21 35.089 9.769 14.609 1.00 58.61 C ATOM 256 O GLU A 21 34.238 8.882 14.682 1.00201.19 O ATOM 257 CB GLU A 21 35.780 11.665 16.075 1.00 57.37 C ATOM 258 CG GLU A 21 35.804 10.687 17.248 1.00193.56 C ATOM 259 CD GLU A 21 36.625 11.273 18.392 1.00304.62 C ATOM 260 OE1 GLU A 21 36.667 10.657 19.444 1.00451.81 O ATOM 261 OE2 GLU A 21 37.201 12.332 18.199 1.00442.88 O1- ATOM 0 H GLU A 21 33.391 10.808 16.547 1.00 41.31 H new ATOM 0 HA GLU A 21 34.824 11.805 14.142 1.00 56.16 H new ATOM 0 HB2 GLU A 21 36.772 11.737 15.628 1.00 57.37 H new ATOM 0 HB3 GLU A 21 35.515 12.662 16.425 1.00 57.37 H new ATOM 0 HG2 GLU A 21 34.787 10.484 17.585 1.00193.56 H new ATOM 0 HG3 GLU A 21 36.231 9.736 16.932 1.00193.56 H new ATOM 268 N GLY A 22 36.316 9.570 14.140 1.00 86.70 N ATOM 269 CA GLY A 22 36.755 8.254 13.666 1.00104.66 C ATOM 270 C GLY A 22 37.491 7.473 14.753 1.00 71.50 C ATOM 271 O GLY A 22 37.779 6.288 14.585 1.00 89.87 O ATOM 0 H GLY A 22 37.026 10.299 14.076 1.00 86.70 H new ATOM 0 HA2 GLY A 22 35.890 7.682 13.331 1.00104.66 H new ATOM 0 HA3 GLY A 22 37.409 8.379 12.803 1.00104.66 H new ATOM 275 N ASP A 23 37.800 8.136 15.860 1.00 44.68 N ATOM 276 CA ASP A 23 38.511 7.478 16.953 1.00 43.33 C ATOM 277 C ASP A 23 37.700 6.312 17.503 1.00 37.55 C ATOM 278 O ASP A 23 38.245 5.252 17.808 1.00 61.37 O ATOM 279 CB ASP A 23 38.786 8.478 18.076 1.00 40.74 C ATOM 280 CG ASP A 23 39.842 9.486 17.634 1.00141.86 C ATOM 281 OD1 ASP A 23 40.488 9.234 16.630 1.00328.18 O ATOM 282 OD2 ASP A 23 39.989 10.493 18.305 1.00304.58 O1- ATOM 0 H ASP A 23 37.574 9.117 16.026 1.00 44.68 H new ATOM 0 HA ASP A 23 39.455 7.097 16.563 1.00 43.33 H new ATOM 0 HB2 ASP A 23 37.866 8.997 18.344 1.00 40.74 H new ATOM 0 HB3 ASP A 23 39.126 7.951 18.968 1.00 40.74 H new ATOM 287 N MET A 24 36.397 6.519 17.631 1.00 23.24 N ATOM 288 CA MET A 24 35.517 5.478 18.150 1.00 32.50 C ATOM 289 C MET A 24 34.060 5.783 17.818 1.00 25.13 C ATOM 290 O MET A 24 33.730 6.880 17.366 1.00 54.40 O ATOM 291 CB MET A 24 35.689 5.357 19.666 1.00 47.36 C ATOM 292 CG MET A 24 35.315 6.680 20.337 1.00151.73 C ATOM 293 SD MET A 24 35.637 6.565 22.115 1.00209.23 S ATOM 294 CE MET A 24 35.098 8.235 22.556 1.00243.29 C ATOM 0 H MET A 24 35.927 7.390 17.385 1.00 23.24 H new ATOM 0 HA MET A 24 35.788 4.534 17.678 1.00 32.50 H new ATOM 0 HB2 MET A 24 35.060 4.554 20.050 1.00 47.36 H new ATOM 0 HB3 MET A 24 36.720 5.096 19.905 1.00 47.36 H new ATOM 0 HG2 MET A 24 35.893 7.496 19.904 1.00151.73 H new ATOM 0 HG3 MET A 24 34.263 6.905 20.161 1.00151.73 H new ATOM 0 HE1 MET A 24 35.512 8.506 23.527 1.00243.29 H new ATOM 0 HE2 MET A 24 35.447 8.941 21.802 1.00243.29 H new ATOM 0 HE3 MET A 24 34.009 8.265 22.605 1.00243.29 H new ATOM 304 N VAL A 25 33.191 4.800 18.048 1.00 22.44 N ATOM 305 CA VAL A 25 31.758 4.949 17.776 1.00 15.37 C ATOM 306 C VAL A 25 30.952 4.789 19.059 1.00 17.47 C ATOM 307 O VAL A 25 31.291 3.985 19.928 1.00 29.52 O ATOM 308 CB VAL A 25 31.304 3.905 16.751 1.00 23.36 C ATOM 309 CG1 VAL A 25 29.776 3.959 16.598 1.00 58.39 C ATOM 310 CG2 VAL A 25 31.969 4.199 15.403 1.00 55.25 C ATOM 0 H VAL A 25 33.453 3.888 18.423 1.00 22.44 H new ATOM 0 HA VAL A 25 31.587 5.947 17.373 1.00 15.37 H new ATOM 0 HB VAL A 25 31.593 2.910 17.091 1.00 23.36 H new ATOM 0 HG11 VAL A 25 29.457 3.215 15.868 1.00 58.39 H new ATOM 0 HG12 VAL A 25 29.306 3.749 17.559 1.00 58.39 H new ATOM 0 HG13 VAL A 25 29.479 4.951 16.258 1.00 58.39 H new ATOM 0 HG21 VAL A 25 31.649 3.458 14.670 1.00 55.25 H new ATOM 0 HG22 VAL A 25 31.680 5.194 15.064 1.00 55.25 H new ATOM 0 HG23 VAL A 25 33.052 4.154 15.514 1.00 55.25 H new ATOM 320 N THR A 26 29.888 5.579 19.169 1.00 13.60 N ATOM 321 CA THR A 26 29.021 5.559 20.347 1.00 21.19 C ATOM 322 C THR A 26 27.603 5.124 19.981 1.00 16.55 C ATOM 323 O THR A 26 27.050 5.555 18.970 1.00 11.43 O ATOM 324 CB THR A 26 28.986 6.960 20.954 1.00 27.07 C ATOM 325 OG1 THR A 26 30.299 7.325 21.354 1.00 34.75 O ATOM 326 CG2 THR A 26 28.058 6.982 22.173 1.00 44.39 C ATOM 0 H THR A 26 29.603 6.246 18.452 1.00 13.60 H new ATOM 0 HA THR A 26 29.419 4.842 21.065 1.00 21.19 H new ATOM 0 HB THR A 26 28.613 7.665 20.212 1.00 27.07 H new ATOM 0 HG1 THR A 26 30.263 8.149 21.884 1.00 34.75 H new ATOM 0 HG21 THR A 26 28.040 7.985 22.599 1.00 44.39 H new ATOM 0 HG22 THR A 26 27.050 6.699 21.868 1.00 44.39 H new ATOM 0 HG23 THR A 26 28.422 6.277 22.921 1.00 44.39 H new ATOM 334 N ARG A 27 27.021 4.268 20.823 1.00 22.38 N ATOM 335 CA ARG A 27 25.659 3.766 20.610 1.00 20.21 C ATOM 336 C ARG A 27 24.817 4.030 21.856 1.00 16.96 C ATOM 337 O ARG A 27 25.360 4.173 22.952 1.00 20.06 O ATOM 338 CB ARG A 27 25.698 2.262 20.333 1.00 22.14 C ATOM 339 CG ARG A 27 26.549 1.990 19.090 1.00124.30 C ATOM 340 CD ARG A 27 26.775 0.484 18.947 1.00109.38 C ATOM 341 NE ARG A 27 27.556 -0.016 20.073 1.00227.73 N ATOM 342 CZ ARG A 27 27.809 -1.313 20.211 1.00426.12 C ATOM 343 NH1 ARG A 27 28.512 -1.735 21.225 1.00767.09 N1+ ATOM 344 NH2 ARG A 27 27.353 -2.165 19.333 1.00581.78 N ATOM 0 H ARG A 27 27.473 3.906 21.663 1.00 22.38 H new ATOM 0 HA ARG A 27 25.218 4.279 19.755 1.00 20.21 H new ATOM 0 HB2 ARG A 27 26.112 1.735 21.192 1.00 22.14 H new ATOM 0 HB3 ARG A 27 24.687 1.883 20.184 1.00 22.14 H new ATOM 0 HG2 ARG A 27 26.051 2.380 18.202 1.00124.30 H new ATOM 0 HG3 ARG A 27 27.506 2.506 19.171 1.00124.30 H new ATOM 0 HD2 ARG A 27 25.816 -0.033 18.902 1.00109.38 H new ATOM 0 HD3 ARG A 27 27.295 0.274 18.012 1.00109.38 H new ATOM 0 HE ARG A 27 27.914 0.641 20.766 1.00227.73 H new ATOM 0 HH11 ARG A 27 28.867 -1.070 21.912 1.00767.09 H new ATOM 0 HH12 ARG A 27 28.707 -2.731 21.332 1.00767.09 H new ATOM 0 HH21 ARG A 27 26.802 -1.835 18.540 1.00581.78 H new ATOM 0 HH22 ARG A 27 27.548 -3.161 19.440 1.00581.78 H new ATOM 358 N SER A 28 23.493 4.100 21.696 1.00 14.60 N ATOM 359 CA SER A 28 22.616 4.358 22.841 1.00 14.92 C ATOM 360 C SER A 28 21.270 3.662 22.674 1.00 12.12 C ATOM 361 O SER A 28 20.862 3.317 21.566 1.00 13.41 O ATOM 362 CB SER A 28 22.396 5.862 22.997 1.00 23.26 C ATOM 363 OG SER A 28 21.680 6.351 21.872 1.00146.32 O ATOM 0 H SER A 28 23.012 3.984 20.804 1.00 14.60 H new ATOM 0 HA SER A 28 23.100 3.960 23.733 1.00 14.92 H new ATOM 0 HB2 SER A 28 21.841 6.067 23.913 1.00 23.26 H new ATOM 0 HB3 SER A 28 23.354 6.374 23.083 1.00 23.26 H new ATOM 0 HG SER A 28 22.164 6.121 21.051 1.00146.32 H new ATOM 369 N CYS A 29 20.584 3.468 23.798 1.00 10.48 N ATOM 370 CA CYS A 29 19.278 2.822 23.803 1.00 9.97 C ATOM 371 C CYS A 29 18.705 2.859 25.218 1.00 11.60 C ATOM 372 O CYS A 29 19.427 2.627 26.189 1.00 15.64 O ATOM 373 CB CYS A 29 19.399 1.370 23.315 1.00 9.52 C ATOM 374 SG CYS A 29 17.849 0.854 22.574 1.00 10.40 S ATOM 0 H CYS A 29 20.915 3.751 24.720 1.00 10.48 H new ATOM 0 HA CYS A 29 18.609 3.355 23.127 1.00 9.97 H new ATOM 0 HB2 CYS A 29 20.207 1.286 22.588 1.00 9.52 H new ATOM 0 HB3 CYS A 29 19.651 0.715 24.149 1.00 9.52 H new ATOM 379 N GLU A 30 17.412 3.159 25.336 1.00 13.52 N ATOM 380 CA GLU A 30 16.763 3.234 26.649 1.00 17.41 C ATOM 381 C GLU A 30 15.779 2.085 26.837 1.00 10.81 C ATOM 382 O GLU A 30 14.988 1.777 25.946 1.00 23.22 O ATOM 383 CB GLU A 30 16.025 4.567 26.780 1.00 37.83 C ATOM 384 CG GLU A 30 17.030 5.714 26.659 1.00108.13 C ATOM 385 CD GLU A 30 17.929 5.750 27.890 1.00240.52 C ATOM 386 OE1 GLU A 30 17.580 5.119 28.873 1.00422.56 O ATOM 387 OE2 GLU A 30 18.954 6.410 27.831 1.00410.81 O1- ATOM 0 H GLU A 30 16.796 3.353 24.547 1.00 13.52 H new ATOM 0 HA GLU A 30 17.532 3.159 27.418 1.00 17.41 H new ATOM 0 HB2 GLU A 30 15.263 4.652 26.005 1.00 37.83 H new ATOM 0 HB3 GLU A 30 15.510 4.618 27.740 1.00 37.83 H new ATOM 0 HG2 GLU A 30 17.634 5.586 25.761 1.00108.13 H new ATOM 0 HG3 GLU A 30 16.502 6.662 26.556 1.00108.13 H new ATOM 394 N LYS A 31 15.833 1.460 28.010 1.00 11.96 N ATOM 395 CA LYS A 31 14.941 0.347 28.320 1.00 11.40 C ATOM 396 C LYS A 31 13.630 0.881 28.885 1.00 10.99 C ATOM 397 O LYS A 31 13.626 1.835 29.662 1.00 12.86 O ATOM 398 CB LYS A 31 15.596 -0.579 29.352 1.00 21.40 C ATOM 399 CG LYS A 31 17.033 -0.920 28.932 1.00 57.81 C ATOM 400 CD LYS A 31 17.034 -1.734 27.633 1.00115.52 C ATOM 401 CE LYS A 31 18.440 -2.282 27.383 1.00250.23 C ATOM 402 NZ LYS A 31 18.451 -3.056 26.109 1.00462.10 N1+ ATOM 0 H LYS A 31 16.482 1.704 28.758 1.00 11.96 H new ATOM 0 HA LYS A 31 14.745 -0.213 27.406 1.00 11.40 H new ATOM 0 HB2 LYS A 31 15.601 -0.098 30.330 1.00 21.40 H new ATOM 0 HB3 LYS A 31 15.012 -1.494 29.450 1.00 21.40 H new ATOM 0 HG2 LYS A 31 17.605 -0.003 28.794 1.00 57.81 H new ATOM 0 HG3 LYS A 31 17.525 -1.486 29.723 1.00 57.81 H new ATOM 0 HD2 LYS A 31 16.319 -2.553 27.703 1.00115.52 H new ATOM 0 HD3 LYS A 31 16.721 -1.108 26.797 1.00115.52 H new ATOM 0 HE2 LYS A 31 19.157 -1.463 27.330 1.00250.23 H new ATOM 0 HE3 LYS A 31 18.746 -2.920 28.212 1.00250.23 H new ATOM 0 HZ1 LYS A 31 19.407 -3.429 25.938 1.00462.10 H new ATOM 0 HZ2 LYS A 31 17.778 -3.846 26.177 1.00462.10 H new ATOM 0 HZ3 LYS A 31 18.176 -2.434 25.322 1.00462.10 H new ATOM 416 N THR A 32 12.517 0.267 28.490 1.00 15.51 N ATOM 417 CA THR A 32 11.206 0.702 28.967 1.00 22.44 C ATOM 418 C THR A 32 10.827 -0.036 30.247 1.00 26.60 C ATOM 419 O THR A 32 10.412 -1.195 30.211 1.00 57.43 O ATOM 420 CB THR A 32 10.148 0.437 27.892 1.00 56.28 C ATOM 421 OG1 THR A 32 10.492 1.146 26.709 1.00111.17 O ATOM 422 CG2 THR A 32 8.781 0.908 28.391 1.00102.70 C ATOM 0 H THR A 32 12.495 -0.525 27.848 1.00 15.51 H new ATOM 0 HA THR A 32 11.253 1.770 29.179 1.00 22.44 H new ATOM 0 HB THR A 32 10.105 -0.631 27.678 1.00 56.28 H new ATOM 0 HG1 THR A 32 9.817 0.977 26.018 1.00111.17 H new ATOM 0 HG21 THR A 32 8.029 0.719 27.625 1.00102.70 H new ATOM 0 HG22 THR A 32 8.518 0.365 29.299 1.00102.70 H new ATOM 0 HG23 THR A 32 8.820 1.976 28.605 1.00102.70 H new ATOM 430 N THR A 33 10.964 0.654 31.377 1.00 22.47 N ATOM 431 CA THR A 33 10.627 0.077 32.679 1.00 41.60 C ATOM 432 C THR A 33 9.903 1.088 33.517 1.00 38.03 C ATOM 433 O THR A 33 10.377 2.202 33.732 1.00 52.73 O ATOM 434 CB THR A 33 11.887 -0.377 33.408 1.00 63.25 C ATOM 435 OG1 THR A 33 12.676 -1.179 32.540 1.00 96.20 O ATOM 436 CG2 THR A 33 11.495 -1.193 34.641 1.00121.65 C ATOM 0 H THR A 33 11.306 1.614 31.419 1.00 22.47 H new ATOM 0 HA THR A 33 9.984 -0.787 32.514 1.00 41.60 H new ATOM 0 HB THR A 33 12.462 0.496 33.717 1.00 63.25 H new ATOM 0 HG1 THR A 33 13.486 -1.469 33.009 1.00 96.20 H new ATOM 0 HG21 THR A 33 12.395 -1.518 35.163 1.00121.65 H new ATOM 0 HG22 THR A 33 10.891 -0.578 35.308 1.00121.65 H new ATOM 0 HG23 THR A 33 10.919 -2.066 34.332 1.00121.65 H new ATOM 444 N GLY A 34 8.750 0.677 33.999 1.00 40.93 N ATOM 445 CA GLY A 34 7.960 1.542 34.825 1.00 45.59 C ATOM 446 C GLY A 34 7.496 2.761 34.037 1.00 40.97 C ATOM 447 O GLY A 34 6.319 2.887 33.699 1.00 82.17 O ATOM 0 H GLY A 34 8.347 -0.245 33.831 1.00 40.93 H new ATOM 0 HA2 GLY A 34 7.096 0.999 35.207 1.00 45.59 H new ATOM 0 HA3 GLY A 34 8.543 1.861 35.689 1.00 45.59 H new ATOM 451 N ASN A 35 8.441 3.652 33.733 1.00 32.51 N ATOM 452 CA ASN A 35 8.147 4.865 32.965 1.00 33.20 C ATOM 453 C ASN A 35 8.813 4.783 31.595 1.00 23.17 C ATOM 454 O ASN A 35 9.927 4.276 31.467 1.00 27.01 O ATOM 455 CB ASN A 35 8.668 6.094 33.713 1.00 54.51 C ATOM 456 CG ASN A 35 7.979 6.211 35.068 1.00 80.73 C ATOM 457 OD1 ASN A 35 6.774 5.985 35.175 1.00117.80 O ATOM 458 ND2 ASN A 35 8.676 6.552 36.118 1.00220.46 N ATOM 0 H ASN A 35 9.419 3.557 34.007 1.00 32.51 H new ATOM 0 HA ASN A 35 7.068 4.951 32.838 1.00 33.20 H new ATOM 0 HB2 ASN A 35 9.747 6.016 33.850 1.00 54.51 H new ATOM 0 HB3 ASN A 35 8.485 6.993 33.124 1.00 54.51 H new ATOM 0 HD21 ASN A 35 8.222 6.631 37.028 1.00220.46 H new ATOM 0 HD22 ASN A 35 9.675 6.739 36.028 1.00220.46 H new ATOM 465 N PHE A 36 8.124 5.280 30.573 1.00 35.72 N ATOM 466 CA PHE A 36 8.659 5.250 29.220 1.00 33.41 C ATOM 467 C PHE A 36 9.816 6.233 29.073 1.00 28.51 C ATOM 468 O PHE A 36 9.804 7.315 29.661 1.00 45.23 O ATOM 469 CB PHE A 36 7.553 5.603 28.230 1.00 67.53 C ATOM 470 CG PHE A 36 6.562 4.466 28.153 1.00 86.71 C ATOM 471 CD1 PHE A 36 5.492 4.409 29.054 1.00106.51 C ATOM 472 CD2 PHE A 36 6.713 3.469 27.182 1.00 99.48 C ATOM 473 CE1 PHE A 36 4.573 3.355 28.983 1.00134.48 C ATOM 474 CE2 PHE A 36 5.795 2.416 27.111 1.00134.27 C ATOM 475 CZ PHE A 36 4.723 2.359 28.012 1.00149.48 C ATOM 0 H PHE A 36 7.201 5.705 30.656 1.00 35.72 H new ATOM 0 HA PHE A 36 9.033 4.247 29.014 1.00 33.41 H new ATOM 0 HB2 PHE A 36 7.049 6.518 28.543 1.00 67.53 H new ATOM 0 HB3 PHE A 36 7.980 5.795 27.245 1.00 67.53 H new ATOM 0 HD1 PHE A 36 5.375 5.178 29.804 1.00106.51 H new ATOM 0 HD2 PHE A 36 7.539 3.513 26.487 1.00 99.48 H new ATOM 0 HE1 PHE A 36 3.748 3.311 29.678 1.00134.48 H new ATOM 0 HE2 PHE A 36 5.912 1.647 26.362 1.00134.27 H new ATOM 0 HZ PHE A 36 4.013 1.547 27.957 1.00149.48 H new ATOM 485 N THR A 37 10.816 5.848 28.282 1.00 20.06 N ATOM 486 CA THR A 37 11.983 6.694 28.054 1.00 27.18 C ATOM 487 C THR A 37 12.514 6.489 26.639 1.00 41.87 C ATOM 488 O THR A 37 12.944 5.394 26.278 1.00169.86 O ATOM 489 CB THR A 37 13.080 6.355 29.067 1.00 26.52 C ATOM 490 OG1 THR A 37 13.467 4.999 28.906 1.00 81.95 O ATOM 491 CG2 THR A 37 12.550 6.571 30.485 1.00 75.69 C ATOM 0 H THR A 37 10.840 4.955 27.789 1.00 20.06 H new ATOM 0 HA THR A 37 11.688 7.736 28.176 1.00 27.18 H new ATOM 0 HB THR A 37 13.942 7.001 28.901 1.00 26.52 H new ATOM 0 HG1 THR A 37 13.351 4.735 27.969 1.00 81.95 H new ATOM 0 HG21 THR A 37 13.331 6.330 31.206 1.00 75.69 H new ATOM 0 HG22 THR A 37 12.252 7.612 30.607 1.00 75.69 H new ATOM 0 HG23 THR A 37 11.688 5.925 30.654 1.00 75.69 H new ATOM 499 N GLU A 38 12.476 7.552 25.845 1.00 26.53 N ATOM 500 CA GLU A 38 12.951 7.487 24.465 1.00 30.29 C ATOM 501 C GLU A 38 14.469 7.623 24.403 1.00 25.39 C ATOM 502 O GLU A 38 15.102 8.096 25.347 1.00 51.60 O ATOM 503 CB GLU A 38 12.303 8.600 23.638 1.00 54.82 C ATOM 504 CG GLU A 38 10.804 8.330 23.504 1.00165.84 C ATOM 505 CD GLU A 38 10.137 9.458 22.724 1.00292.92 C ATOM 506 OE1 GLU A 38 8.968 9.322 22.407 1.00414.19 O ATOM 507 OE2 GLU A 38 10.807 10.443 22.457 1.00537.65 O1- ATOM 0 H GLU A 38 12.123 8.466 26.129 1.00 26.53 H new ATOM 0 HA GLU A 38 12.673 6.516 24.055 1.00 30.29 H new ATOM 0 HB2 GLU A 38 12.468 9.566 24.116 1.00 54.82 H new ATOM 0 HB3 GLU A 38 12.764 8.650 22.651 1.00 54.82 H new ATOM 0 HG2 GLU A 38 10.642 7.380 22.995 1.00165.84 H new ATOM 0 HG3 GLU A 38 10.352 8.244 24.492 1.00165.84 H new ATOM 514 N CYS A 39 15.043 7.207 23.278 1.00 15.84 N ATOM 515 CA CYS A 39 16.488 7.284 23.084 1.00 14.30 C ATOM 516 C CYS A 39 16.943 8.747 23.083 1.00 22.31 C ATOM 517 O CYS A 39 16.182 9.631 22.689 1.00 32.92 O ATOM 518 CB CYS A 39 16.853 6.629 21.749 1.00 18.08 C ATOM 519 SG CYS A 39 15.785 7.295 20.447 1.00 17.41 S ATOM 0 H CYS A 39 14.531 6.814 22.488 1.00 15.84 H new ATOM 0 HA CYS A 39 16.989 6.761 23.899 1.00 14.30 H new ATOM 0 HB2 CYS A 39 17.899 6.820 21.511 1.00 18.08 H new ATOM 0 HB3 CYS A 39 16.734 5.548 21.816 1.00 18.08 H new ATOM 524 N PRO A 40 18.154 9.030 23.509 1.00 27.27 N ATOM 525 CA PRO A 40 18.676 10.427 23.541 1.00 47.66 C ATOM 526 C PRO A 40 19.039 10.928 22.145 1.00 71.54 C ATOM 527 O PRO A 40 19.635 10.205 21.346 1.00 87.70 O ATOM 528 CB PRO A 40 19.915 10.321 24.438 1.00 53.85 C ATOM 529 CG PRO A 40 20.409 8.928 24.226 1.00 46.04 C ATOM 530 CD PRO A 40 19.159 8.070 24.001 1.00 25.70 C ATOM 0 HA PRO A 40 17.941 11.142 23.911 1.00 47.66 H new ATOM 0 HB2 PRO A 40 20.670 11.057 24.161 1.00 53.85 H new ATOM 0 HB3 PRO A 40 19.665 10.499 25.484 1.00 53.85 H new ATOM 0 HG2 PRO A 40 21.078 8.877 23.367 1.00 46.04 H new ATOM 0 HG3 PRO A 40 20.973 8.578 25.090 1.00 46.04 H new ATOM 0 HD2 PRO A 40 19.344 7.278 23.275 1.00 25.70 H new ATOM 0 HD3 PRO A 40 18.834 7.588 24.923 1.00 25.70 H new ATOM 538 N GLY A 41 18.675 12.174 21.866 1.00105.24 N ATOM 539 CA GLY A 41 18.959 12.791 20.569 1.00147.55 C ATOM 540 C GLY A 41 20.150 13.737 20.669 1.00161.74 C ATOM 541 O GLY A 41 20.460 14.462 19.723 1.00244.37 O ATOM 0 H GLY A 41 18.181 12.781 22.520 1.00105.24 H new ATOM 0 HA2 GLY A 41 19.165 12.017 19.830 1.00147.55 H new ATOM 0 HA3 GLY A 41 18.082 13.338 20.222 1.00147.55 H new ATOM 545 N LEU A 42 20.812 13.732 21.826 1.00162.48 N ATOM 546 CA LEU A 42 21.970 14.600 22.055 1.00191.48 C ATOM 547 C LEU A 42 23.259 13.784 22.067 1.00166.66 C ATOM 548 O LEU A 42 23.271 12.629 22.492 1.00251.38 O ATOM 549 CB LEU A 42 21.815 15.321 23.395 1.00307.99 C ATOM 550 CG LEU A 42 20.438 15.991 23.467 1.00452.28 C ATOM 551 CD1 LEU A 42 20.306 16.733 24.799 1.00681.24 C ATOM 552 CD2 LEU A 42 20.274 16.981 22.303 1.00527.46 C ATOM 0 H LEU A 42 20.568 13.138 22.619 1.00162.48 H new ATOM 0 HA LEU A 42 22.022 15.329 21.246 1.00191.48 H new ATOM 0 HB2 LEU A 42 21.928 14.612 24.215 1.00307.99 H new ATOM 0 HB3 LEU A 42 22.600 16.069 23.509 1.00307.99 H new ATOM 0 HG LEU A 42 19.662 15.229 23.394 1.00452.28 H new ATOM 0 HD11 LEU A 42 19.328 17.211 24.854 1.00681.24 H new ATOM 0 HD12 LEU A 42 20.411 16.026 25.622 1.00681.24 H new ATOM 0 HD13 LEU A 42 21.085 17.492 24.872 1.00681.24 H new ATOM 0 HD21 LEU A 42 19.293 17.452 22.362 1.00527.46 H new ATOM 0 HD22 LEU A 42 21.048 17.746 22.364 1.00527.46 H new ATOM 0 HD23 LEU A 42 20.364 16.448 21.357 1.00527.46 H new ATOM 564 N THR A 43 24.345 14.399 21.597 1.00178.52 N ATOM 565 CA THR A 43 25.648 13.734 21.551 1.00240.84 C ATOM 566 C THR A 43 26.766 14.705 21.928 1.00372.31 C ATOM 567 O THR A 43 27.590 15.075 21.091 1.00500.13 O ATOM 568 CB THR A 43 25.895 13.177 20.153 1.00354.13 C ATOM 569 OG1 THR A 43 27.249 12.765 20.040 1.00508.50 O ATOM 570 CG2 THR A 43 25.579 14.241 19.097 1.00463.04 C ATOM 0 H THR A 43 24.348 15.356 21.243 1.00178.52 H new ATOM 0 HA THR A 43 25.644 12.916 22.272 1.00240.84 H new ATOM 0 HB THR A 43 25.243 12.319 19.988 1.00354.13 H new ATOM 0 HG1 THR A 43 27.836 13.545 20.122 1.00508.50 H new ATOM 0 HG21 THR A 43 25.759 13.832 18.103 1.00463.04 H new ATOM 0 HG22 THR A 43 24.534 14.540 19.183 1.00463.04 H new ATOM 0 HG23 THR A 43 26.219 15.110 19.253 1.00463.04 H new ATOM 578 N PRO A 44 26.805 15.116 23.167 1.00488.39 N ATOM 579 CA PRO A 44 27.841 16.063 23.674 1.00760.13 C ATOM 580 C PRO A 44 29.185 15.368 23.883 1.00735.36 C ATOM 581 O PRO A 44 30.199 16.019 24.140 1.00999.99 O ATOM 582 CB PRO A 44 27.248 16.554 24.999 1.00999.99 C ATOM 583 CG PRO A 44 26.420 15.408 25.486 1.00856.94 C ATOM 584 CD PRO A 44 25.866 14.719 24.232 1.00548.09 C ATOM 0 HA PRO A 44 28.053 16.873 22.977 1.00760.13 H new ATOM 0 HB2 PRO A 44 28.030 16.810 25.713 1.00999.99 H new ATOM 0 HB3 PRO A 44 26.642 17.449 24.855 1.00999.99 H new ATOM 0 HG2 PRO A 44 27.021 14.717 26.077 1.00856.94 H new ATOM 0 HG3 PRO A 44 25.611 15.757 26.128 1.00856.94 H new ATOM 0 HD2 PRO A 44 25.833 13.636 24.352 1.00548.09 H new ATOM 0 HD3 PRO A 44 24.850 15.047 24.012 1.00548.09 H new ATOM 592 N ILE A 45 29.179 14.043 23.780 1.00518.33 N ATOM 593 CA ILE A 45 30.398 13.268 23.967 1.00582.79 C ATOM 594 C ILE A 45 31.375 13.518 22.822 1.00795.93 C ATOM 595 O ILE A 45 31.013 13.414 21.651 1.00898.75 O ATOM 596 CB ILE A 45 30.062 11.778 24.033 1.00474.41 C ATOM 597 CG1 ILE A 45 29.167 11.512 25.247 1.00516.90 C ATOM 598 CG2 ILE A 45 31.354 10.968 24.166 1.00760.75 C ATOM 599 CD1 ILE A 45 28.616 10.086 25.174 1.00566.81 C ATOM 0 H ILE A 45 28.350 13.488 23.570 1.00518.33 H new ATOM 0 HA ILE A 45 30.864 13.580 24.902 1.00582.79 H new ATOM 0 HB ILE A 45 29.540 11.482 23.123 1.00474.41 H new ATOM 0 HG12 ILE A 45 29.735 11.647 26.167 1.00516.90 H new ATOM 0 HG13 ILE A 45 28.347 12.229 25.271 1.00516.90 H new ATOM 0 HG21 ILE A 45 31.114 9.906 24.213 1.00760.75 H new ATOM 0 HG22 ILE A 45 31.993 11.158 23.304 1.00760.75 H new ATOM 0 HG23 ILE A 45 31.876 11.263 25.076 1.00760.75 H new ATOM 0 HD11 ILE A 45 27.979 9.897 26.038 1.00566.81 H new ATOM 0 HD12 ILE A 45 28.033 9.968 24.261 1.00566.81 H new ATOM 0 HD13 ILE A 45 29.443 9.376 25.171 1.00566.81 H new ATOM 611 N ALA A 46 32.614 13.849 23.170 1.00999.99 N ATOM 612 CA ALA A 46 33.636 14.113 22.164 1.00999.99 C ATOM 613 C ALA A 46 35.023 14.126 22.798 1.00999.99 C ATOM 614 O ALA A 46 35.098 14.266 24.008 1.00999.99 O ATOM 615 CB ALA A 46 33.369 15.459 21.487 1.00999.99 C ATOM 616 OXT ALA A 46 35.990 13.997 22.065 1.00999.99 O ATOM 0 H ALA A 46 32.933 13.940 24.134 1.00999.99 H new ATOM 0 HA ALA A 46 33.598 13.318 21.419 1.00999.99 H new ATOM 0 HB1 ALA A 46 34.137 15.648 20.737 1.00999.99 H new ATOM 0 HB2 ALA A 46 32.391 15.437 21.007 1.00999.99 H new ATOM 0 HB3 ALA A 46 33.389 16.252 22.234 1.00999.99 H new TER 622 ALA A 46