USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 264 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 ALA N :NH3+ 146:sc= 0.0609 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 28 SER OG : rot 180:sc= 0.0201 USER MOD Single : A 45 GLN : amide:sc= -0.0274 X(o=-0.027,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -19.652 14.139 20.721 1.00 0.00 N ATOM 2 CA ALA A 1 -18.942 13.656 21.931 1.00 0.00 C ATOM 3 C ALA A 1 -19.804 12.615 22.651 1.00 0.00 C ATOM 4 O ALA A 1 -21.013 12.680 22.593 1.00 0.00 O ATOM 5 CB ALA A 1 -18.749 14.891 22.814 1.00 0.00 C ATOM 0 H1 ALA A 1 -19.428 15.142 20.564 1.00 0.00 H new ATOM 0 H2 ALA A 1 -19.349 13.583 19.896 1.00 0.00 H new ATOM 0 H3 ALA A 1 -20.678 14.030 20.854 1.00 0.00 H new ATOM 0 HA ALA A 1 -17.989 13.185 21.690 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -18.229 14.607 23.729 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -18.159 15.634 22.277 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -19.722 15.314 23.066 1.00 0.00 H new ATOM 13 N LEU A 2 -19.185 11.674 23.325 1.00 0.00 N ATOM 14 CA LEU A 2 -19.950 10.610 24.069 1.00 0.00 C ATOM 15 C LEU A 2 -20.856 9.810 23.123 1.00 0.00 C ATOM 16 O LEU A 2 -22.034 10.082 22.997 1.00 0.00 O ATOM 17 CB LEU A 2 -20.780 11.359 25.121 1.00 0.00 C ATOM 18 CG LEU A 2 -20.855 10.532 26.409 1.00 0.00 C ATOM 19 CD1 LEU A 2 -19.581 10.742 27.224 1.00 0.00 C ATOM 20 CD2 LEU A 2 -22.061 10.985 27.236 1.00 0.00 C ATOM 0 H LEU A 2 -18.171 11.593 23.395 1.00 0.00 H new ATOM 0 HA LEU A 2 -19.278 9.884 24.527 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -20.331 12.330 25.328 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -21.784 11.546 24.739 1.00 0.00 H new ATOM 0 HG LEU A 2 -20.959 9.477 26.156 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -19.634 10.154 28.140 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -18.718 10.425 26.639 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -19.480 11.798 27.476 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -22.115 10.397 28.152 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -21.954 12.040 27.487 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -22.974 10.840 26.658 1.00 0.00 H new ATOM 32 N ALA A 3 -20.307 8.815 22.473 1.00 0.00 N ATOM 33 CA ALA A 3 -21.100 7.958 21.527 1.00 0.00 C ATOM 34 C ALA A 3 -21.659 8.784 20.353 1.00 0.00 C ATOM 35 O ALA A 3 -21.493 9.989 20.288 1.00 0.00 O ATOM 36 CB ALA A 3 -22.245 7.376 22.365 1.00 0.00 C ATOM 0 H ALA A 3 -19.325 8.553 22.557 1.00 0.00 H new ATOM 0 HA ALA A 3 -20.478 7.180 21.084 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -22.867 6.738 21.738 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -21.833 6.788 23.185 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -22.850 8.188 22.769 1.00 0.00 H new ATOM 42 N ARG A 4 -22.326 8.127 19.427 1.00 0.00 N ATOM 43 CA ARG A 4 -22.924 8.833 18.250 1.00 0.00 C ATOM 44 C ARG A 4 -23.685 7.834 17.368 1.00 0.00 C ATOM 45 O ARG A 4 -24.866 7.982 17.118 1.00 0.00 O ATOM 46 CB ARG A 4 -21.745 9.438 17.484 1.00 0.00 C ATOM 47 CG ARG A 4 -22.252 10.425 16.427 1.00 0.00 C ATOM 48 CD ARG A 4 -22.983 11.591 17.106 1.00 0.00 C ATOM 49 NE ARG A 4 -22.886 12.733 16.153 1.00 0.00 N ATOM 50 CZ ARG A 4 -23.521 13.855 16.385 1.00 0.00 C ATOM 51 NH1 ARG A 4 -24.249 14.011 17.471 1.00 0.00 N ATOM 52 NH2 ARG A 4 -23.423 14.829 15.526 1.00 0.00 N ATOM 0 H ARG A 4 -22.481 7.119 19.441 1.00 0.00 H new ATOM 0 HA ARG A 4 -23.635 9.601 18.555 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -21.075 9.948 18.176 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -21.168 8.647 17.006 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -21.415 10.802 15.839 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -22.924 9.917 15.736 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -24.023 11.337 17.309 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -22.523 11.838 18.063 1.00 0.00 H new ATOM 0 HE ARG A 4 -22.319 12.640 15.311 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -24.325 13.251 18.147 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -24.737 14.891 17.636 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -22.857 14.713 14.685 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -23.912 15.708 15.694 1.00 0.00 H new ATOM 66 N CYS A 5 -23.020 6.812 16.892 1.00 0.00 N ATOM 67 CA CYS A 5 -23.710 5.810 16.028 1.00 0.00 C ATOM 68 C CYS A 5 -23.337 4.393 16.469 1.00 0.00 C ATOM 69 O CYS A 5 -22.414 3.795 15.945 1.00 0.00 O ATOM 70 CB CYS A 5 -23.220 6.101 14.617 1.00 0.00 C ATOM 71 SG CYS A 5 -24.552 5.782 13.440 1.00 0.00 S ATOM 0 H CYS A 5 -22.031 6.629 17.064 1.00 0.00 H new ATOM 0 HA CYS A 5 -24.796 5.877 16.091 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -22.893 7.138 14.541 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -22.357 5.477 14.384 1.00 0.00 H new ATOM 76 N PRO A 6 -24.093 3.913 17.416 1.00 0.00 N ATOM 77 CA PRO A 6 -23.885 2.551 17.983 1.00 0.00 C ATOM 78 C PRO A 6 -24.190 1.459 16.939 1.00 0.00 C ATOM 79 O PRO A 6 -25.327 1.065 16.756 1.00 0.00 O ATOM 80 CB PRO A 6 -24.894 2.502 19.135 1.00 0.00 C ATOM 81 CG PRO A 6 -25.936 3.509 18.774 1.00 0.00 C ATOM 82 CD PRO A 6 -25.204 4.613 18.067 1.00 0.00 C ATOM 0 HA PRO A 6 -22.857 2.372 18.299 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.326 1.507 19.240 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.421 2.746 20.086 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.699 3.070 18.131 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -26.445 3.882 19.663 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.841 5.119 17.342 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.849 5.372 18.764 1.00 0.00 H new ATOM 90 N GLY A 7 -23.183 0.965 16.274 1.00 0.00 N ATOM 91 CA GLY A 7 -23.404 -0.109 15.260 1.00 0.00 C ATOM 92 C GLY A 7 -23.659 0.488 13.868 1.00 0.00 C ATOM 93 O GLY A 7 -24.083 -0.206 12.966 1.00 0.00 O ATOM 0 H GLY A 7 -22.213 1.258 16.388 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -22.534 -0.764 15.224 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -24.254 -0.724 15.556 1.00 0.00 H new ATOM 97 N CYS A 8 -23.403 1.755 13.665 1.00 0.00 N ATOM 98 CA CYS A 8 -23.637 2.351 12.314 1.00 0.00 C ATOM 99 C CYS A 8 -22.557 3.394 12.003 1.00 0.00 C ATOM 100 O CYS A 8 -21.754 3.733 12.858 1.00 0.00 O ATOM 101 CB CYS A 8 -25.028 2.994 12.375 1.00 0.00 C ATOM 102 SG CYS A 8 -25.208 3.928 13.913 1.00 0.00 S ATOM 0 H CYS A 8 -23.045 2.399 14.370 1.00 0.00 H new ATOM 0 HA CYS A 8 -23.588 1.603 11.523 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -25.171 3.654 11.520 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -25.797 2.224 12.315 1.00 0.00 H new ATOM 107 N GLY A 9 -22.521 3.888 10.793 1.00 0.00 N ATOM 108 CA GLY A 9 -21.484 4.894 10.414 1.00 0.00 C ATOM 109 C GLY A 9 -20.333 4.175 9.706 1.00 0.00 C ATOM 110 O GLY A 9 -19.731 3.267 10.250 1.00 0.00 O ATOM 0 H GLY A 9 -23.169 3.636 10.047 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -21.915 5.652 9.759 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -21.117 5.410 11.301 1.00 0.00 H new ATOM 114 N GLN A 10 -20.025 4.561 8.497 1.00 0.00 N ATOM 115 CA GLN A 10 -18.919 3.891 7.749 1.00 0.00 C ATOM 116 C GLN A 10 -17.553 4.453 8.170 1.00 0.00 C ATOM 117 O GLN A 10 -16.734 4.805 7.340 1.00 0.00 O ATOM 118 CB GLN A 10 -19.199 4.181 6.268 1.00 0.00 C ATOM 119 CG GLN A 10 -20.412 3.363 5.805 1.00 0.00 C ATOM 120 CD GLN A 10 -20.039 2.551 4.559 1.00 0.00 C ATOM 121 OE1 GLN A 10 -20.152 3.029 3.452 1.00 0.00 O ATOM 122 NE2 GLN A 10 -19.588 1.334 4.698 1.00 0.00 N ATOM 0 H GLN A 10 -20.493 5.314 7.992 1.00 0.00 H new ATOM 0 HA GLN A 10 -18.883 2.821 7.952 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -19.389 5.245 6.125 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -18.326 3.929 5.666 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -20.739 2.695 6.602 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -21.247 4.027 5.582 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -19.492 0.929 5.629 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -19.332 0.788 3.875 1.00 0.00 H new ATOM 131 N GLY A 11 -17.296 4.532 9.447 1.00 0.00 N ATOM 132 CA GLY A 11 -15.979 5.059 9.919 1.00 0.00 C ATOM 133 C GLY A 11 -15.015 3.886 10.113 1.00 0.00 C ATOM 134 O GLY A 11 -14.504 3.666 11.195 1.00 0.00 O ATOM 0 H GLY A 11 -17.941 4.254 10.187 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -15.573 5.764 9.193 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -16.104 5.602 10.856 1.00 0.00 H new ATOM 138 N VAL A 12 -14.772 3.127 9.073 1.00 0.00 N ATOM 139 CA VAL A 12 -13.846 1.957 9.187 1.00 0.00 C ATOM 140 C VAL A 12 -12.812 2.001 8.051 1.00 0.00 C ATOM 141 O VAL A 12 -12.759 1.123 7.208 1.00 0.00 O ATOM 142 CB VAL A 12 -14.745 0.714 9.068 1.00 0.00 C ATOM 143 CG1 VAL A 12 -13.950 -0.530 9.477 1.00 0.00 C ATOM 144 CG2 VAL A 12 -15.958 0.854 9.997 1.00 0.00 C ATOM 0 H VAL A 12 -15.176 3.268 8.147 1.00 0.00 H new ATOM 0 HA VAL A 12 -13.289 1.954 10.124 1.00 0.00 H new ATOM 0 HB VAL A 12 -15.085 0.619 8.037 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -14.585 -1.412 9.393 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -13.086 -0.642 8.821 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -13.612 -0.423 10.508 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -16.589 -0.030 9.907 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -15.617 0.953 11.028 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -16.530 1.739 9.717 1.00 0.00 H new ATOM 154 N GLN A 13 -11.992 3.020 8.022 1.00 0.00 N ATOM 155 CA GLN A 13 -10.961 3.131 6.956 1.00 0.00 C ATOM 156 C GLN A 13 -9.567 3.186 7.588 1.00 0.00 C ATOM 157 O GLN A 13 -9.150 4.208 8.107 1.00 0.00 O ATOM 158 CB GLN A 13 -11.280 4.433 6.222 1.00 0.00 C ATOM 159 CG GLN A 13 -10.464 4.510 4.926 1.00 0.00 C ATOM 160 CD GLN A 13 -9.882 5.916 4.774 1.00 0.00 C ATOM 161 OE1 GLN A 13 -10.579 6.897 4.943 1.00 0.00 O ATOM 162 NE2 GLN A 13 -8.626 6.059 4.455 1.00 0.00 N ATOM 0 H GLN A 13 -11.995 3.784 8.698 1.00 0.00 H new ATOM 0 HA GLN A 13 -10.970 2.279 6.276 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -12.345 4.482 5.996 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -11.050 5.287 6.859 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -9.662 3.773 4.944 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -11.096 4.272 4.071 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -8.039 5.237 4.313 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -8.230 6.993 4.348 1.00 0.00 H new ATOM 171 N ALA A 14 -8.854 2.094 7.543 1.00 0.00 N ATOM 172 CA ALA A 14 -7.484 2.057 8.134 1.00 0.00 C ATOM 173 C ALA A 14 -6.517 1.368 7.163 1.00 0.00 C ATOM 174 O ALA A 14 -5.704 2.012 6.528 1.00 0.00 O ATOM 175 CB ALA A 14 -7.623 1.256 9.441 1.00 0.00 C ATOM 0 H ALA A 14 -9.163 1.219 7.119 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.085 3.054 8.324 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.652 1.188 9.931 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.329 1.759 10.102 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.987 0.253 9.216 1.00 0.00 H new ATOM 181 N GLY A 15 -6.605 0.068 7.038 1.00 0.00 N ATOM 182 CA GLY A 15 -5.693 -0.666 6.108 1.00 0.00 C ATOM 183 C GLY A 15 -5.179 -1.935 6.791 1.00 0.00 C ATOM 184 O GLY A 15 -5.382 -3.036 6.310 1.00 0.00 O ATOM 0 H GLY A 15 -7.271 -0.518 7.541 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.222 -0.923 5.191 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.856 -0.028 5.825 1.00 0.00 H new ATOM 188 N CYS A 16 -4.527 -1.793 7.912 1.00 0.00 N ATOM 189 CA CYS A 16 -4.000 -2.998 8.633 1.00 0.00 C ATOM 190 C CYS A 16 -5.134 -3.668 9.413 1.00 0.00 C ATOM 191 O CYS A 16 -6.049 -2.996 9.857 1.00 0.00 O ATOM 192 CB CYS A 16 -2.928 -2.475 9.601 1.00 0.00 C ATOM 193 SG CYS A 16 -1.861 -1.284 8.755 1.00 0.00 S ATOM 0 H CYS A 16 -4.334 -0.899 8.363 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.588 -3.736 7.945 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.402 -2.004 10.462 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.332 -3.305 9.980 1.00 0.00 H new ATOM 198 N PRO A 17 -5.049 -4.975 9.550 1.00 0.00 N ATOM 199 CA PRO A 17 -6.103 -5.734 10.285 1.00 0.00 C ATOM 200 C PRO A 17 -6.113 -5.376 11.780 1.00 0.00 C ATOM 201 O PRO A 17 -7.130 -5.481 12.443 1.00 0.00 O ATOM 202 CB PRO A 17 -5.709 -7.196 10.065 1.00 0.00 C ATOM 203 CG PRO A 17 -4.244 -7.158 9.782 1.00 0.00 C ATOM 204 CD PRO A 17 -3.980 -5.861 9.061 1.00 0.00 C ATOM 0 HA PRO A 17 -7.109 -5.509 9.932 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.926 -7.801 10.945 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.261 -7.634 9.233 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.669 -7.212 10.706 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.945 -8.009 9.171 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.992 -5.465 9.295 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.025 -5.986 7.979 1.00 0.00 H new ATOM 212 N GLY A 18 -4.994 -4.954 12.312 1.00 0.00 N ATOM 213 CA GLY A 18 -4.935 -4.585 13.758 1.00 0.00 C ATOM 214 C GLY A 18 -3.495 -4.258 14.140 1.00 0.00 C ATOM 215 O GLY A 18 -2.764 -5.104 14.618 1.00 0.00 O ATOM 0 H GLY A 18 -4.115 -4.849 11.804 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.578 -3.727 13.952 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.307 -5.407 14.370 1.00 0.00 H new ATOM 219 N GLY A 19 -3.077 -3.038 13.926 1.00 0.00 N ATOM 220 CA GLY A 19 -1.682 -2.652 14.272 1.00 0.00 C ATOM 221 C GLY A 19 -0.793 -2.787 13.036 1.00 0.00 C ATOM 222 O GLY A 19 -0.949 -3.700 12.247 1.00 0.00 O ATOM 0 H GLY A 19 -3.645 -2.292 13.525 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.658 -1.626 14.640 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.306 -3.287 15.074 1.00 0.00 H new ATOM 226 N CYS A 20 0.135 -1.887 12.866 1.00 0.00 N ATOM 227 CA CYS A 20 1.051 -1.957 11.684 1.00 0.00 C ATOM 228 C CYS A 20 2.458 -1.528 12.099 1.00 0.00 C ATOM 229 O CYS A 20 2.709 -0.373 12.390 1.00 0.00 O ATOM 230 CB CYS A 20 0.478 -0.992 10.646 1.00 0.00 C ATOM 231 SG CYS A 20 0.012 -1.916 9.161 1.00 0.00 S ATOM 0 H CYS A 20 0.302 -1.102 13.495 1.00 0.00 H new ATOM 0 HA CYS A 20 1.121 -2.967 11.281 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.391 -0.475 11.054 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.215 -0.229 10.397 1.00 0.00 H new ATOM 236 N VAL A 21 3.371 -2.454 12.132 1.00 0.00 N ATOM 237 CA VAL A 21 4.773 -2.119 12.536 1.00 0.00 C ATOM 238 C VAL A 21 5.655 -1.930 11.289 1.00 0.00 C ATOM 239 O VAL A 21 6.749 -2.452 11.212 1.00 0.00 O ATOM 240 CB VAL A 21 5.262 -3.312 13.381 1.00 0.00 C ATOM 241 CG1 VAL A 21 6.509 -2.905 14.171 1.00 0.00 C ATOM 242 CG2 VAL A 21 4.166 -3.740 14.368 1.00 0.00 C ATOM 0 H VAL A 21 3.212 -3.434 11.897 1.00 0.00 H new ATOM 0 HA VAL A 21 4.822 -1.189 13.102 1.00 0.00 H new ATOM 0 HB VAL A 21 5.498 -4.142 12.715 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.853 -3.750 14.768 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.296 -2.605 13.479 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.267 -2.071 14.829 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.520 -4.583 14.961 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.926 -2.907 15.029 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.273 -4.034 13.816 1.00 0.00 H new ATOM 252 N GLU A 22 5.185 -1.187 10.317 1.00 0.00 N ATOM 253 CA GLU A 22 5.989 -0.957 9.086 1.00 0.00 C ATOM 254 C GLU A 22 6.911 0.265 9.264 1.00 0.00 C ATOM 255 O GLU A 22 7.942 0.366 8.627 1.00 0.00 O ATOM 256 CB GLU A 22 4.956 -0.703 7.987 1.00 0.00 C ATOM 257 CG GLU A 22 4.079 -1.947 7.801 1.00 0.00 C ATOM 258 CD GLU A 22 3.729 -2.114 6.323 1.00 0.00 C ATOM 259 OE1 GLU A 22 3.130 -1.211 5.768 1.00 0.00 O ATOM 260 OE2 GLU A 22 4.059 -3.147 5.771 1.00 0.00 O ATOM 0 H GLU A 22 4.273 -0.729 10.328 1.00 0.00 H new ATOM 0 HA GLU A 22 6.637 -1.801 8.851 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.336 0.154 8.249 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.459 -0.458 7.052 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.604 -2.831 8.163 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.168 -1.853 8.392 1.00 0.00 H new ATOM 267 N GLU A 23 6.538 1.185 10.129 1.00 0.00 N ATOM 268 CA GLU A 23 7.370 2.410 10.373 1.00 0.00 C ATOM 269 C GLU A 23 7.540 3.227 9.080 1.00 0.00 C ATOM 270 O GLU A 23 6.769 3.099 8.143 1.00 0.00 O ATOM 271 CB GLU A 23 8.723 1.890 10.889 1.00 0.00 C ATOM 272 CG GLU A 23 9.196 2.760 12.061 1.00 0.00 C ATOM 273 CD GLU A 23 8.610 2.226 13.368 1.00 0.00 C ATOM 274 OE1 GLU A 23 7.455 2.510 13.636 1.00 0.00 O ATOM 275 OE2 GLU A 23 9.324 1.549 14.083 1.00 0.00 O ATOM 0 H GLU A 23 5.682 1.137 10.682 1.00 0.00 H new ATOM 0 HA GLU A 23 6.901 3.082 11.092 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.627 0.852 11.209 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.461 1.910 10.087 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.285 2.758 12.112 1.00 0.00 H new ATOM 0 HG3 GLU A 23 8.886 3.794 11.908 1.00 0.00 H new ATOM 282 N GLU A 24 8.538 4.070 9.034 1.00 0.00 N ATOM 283 CA GLU A 24 8.768 4.906 7.825 1.00 0.00 C ATOM 284 C GLU A 24 10.196 4.694 7.298 1.00 0.00 C ATOM 285 O GLU A 24 10.795 3.657 7.514 1.00 0.00 O ATOM 286 CB GLU A 24 8.566 6.351 8.306 1.00 0.00 C ATOM 287 CG GLU A 24 7.769 7.146 7.264 1.00 0.00 C ATOM 288 CD GLU A 24 6.506 7.717 7.905 1.00 0.00 C ATOM 289 OE1 GLU A 24 6.623 8.393 8.908 1.00 0.00 O ATOM 290 OE2 GLU A 24 5.433 7.475 7.380 1.00 0.00 O ATOM 0 H GLU A 24 9.208 4.214 9.790 1.00 0.00 H new ATOM 0 HA GLU A 24 8.095 4.654 7.006 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.038 6.355 9.260 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.533 6.825 8.475 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.381 7.954 6.863 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.503 6.501 6.426 1.00 0.00 H new ATOM 297 N ASP A 25 10.744 5.666 6.610 1.00 0.00 N ATOM 298 CA ASP A 25 12.130 5.516 6.072 1.00 0.00 C ATOM 299 C ASP A 25 13.155 5.903 7.137 1.00 0.00 C ATOM 300 O ASP A 25 12.947 6.830 7.902 1.00 0.00 O ATOM 301 CB ASP A 25 12.213 6.485 4.884 1.00 0.00 C ATOM 302 CG ASP A 25 12.508 5.722 3.594 1.00 0.00 C ATOM 303 OD1 ASP A 25 13.619 5.247 3.444 1.00 0.00 O ATOM 304 OD2 ASP A 25 11.618 5.634 2.770 1.00 0.00 O ATOM 0 H ASP A 25 10.291 6.555 6.399 1.00 0.00 H new ATOM 0 HA ASP A 25 12.341 4.488 5.776 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.274 7.030 4.785 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.994 7.224 5.063 1.00 0.00 H new ATOM 309 N GLY A 26 14.272 5.222 7.177 1.00 0.00 N ATOM 310 CA GLY A 26 15.327 5.563 8.177 1.00 0.00 C ATOM 311 C GLY A 26 15.965 6.910 7.826 1.00 0.00 C ATOM 312 O GLY A 26 16.621 7.526 8.652 1.00 0.00 O ATOM 0 H GLY A 26 14.499 4.443 6.559 1.00 0.00 H new ATOM 0 HA2 GLY A 26 14.893 5.606 9.176 1.00 0.00 H new ATOM 0 HA3 GLY A 26 16.089 4.784 8.194 1.00 0.00 H new ATOM 316 N GLY A 27 15.779 7.377 6.615 1.00 0.00 N ATOM 317 CA GLY A 27 16.374 8.685 6.220 1.00 0.00 C ATOM 318 C GLY A 27 17.401 8.458 5.108 1.00 0.00 C ATOM 319 O GLY A 27 17.053 8.159 3.981 1.00 0.00 O ATOM 0 H GLY A 27 15.241 6.907 5.887 1.00 0.00 H new ATOM 0 HA2 GLY A 27 15.593 9.364 5.877 1.00 0.00 H new ATOM 0 HA3 GLY A 27 16.850 9.156 7.080 1.00 0.00 H new ATOM 323 N SER A 28 18.663 8.583 5.418 1.00 0.00 N ATOM 324 CA SER A 28 19.720 8.361 4.382 1.00 0.00 C ATOM 325 C SER A 28 20.534 7.103 4.735 1.00 0.00 C ATOM 326 O SER A 28 21.512 7.181 5.462 1.00 0.00 O ATOM 327 CB SER A 28 20.609 9.618 4.406 1.00 0.00 C ATOM 328 OG SER A 28 20.411 10.345 5.621 1.00 0.00 O ATOM 0 H SER A 28 19.011 8.830 6.345 1.00 0.00 H new ATOM 0 HA SER A 28 19.297 8.205 3.390 1.00 0.00 H new ATOM 0 HB2 SER A 28 21.657 9.332 4.312 1.00 0.00 H new ATOM 0 HB3 SER A 28 20.374 10.254 3.552 1.00 0.00 H new ATOM 0 HG SER A 28 20.984 11.140 5.623 1.00 0.00 H new ATOM 334 N PRO A 29 20.102 5.975 4.210 1.00 0.00 N ATOM 335 CA PRO A 29 20.805 4.688 4.476 1.00 0.00 C ATOM 336 C PRO A 29 22.134 4.618 3.706 1.00 0.00 C ATOM 337 O PRO A 29 22.161 4.649 2.487 1.00 0.00 O ATOM 338 CB PRO A 29 19.824 3.632 3.967 1.00 0.00 C ATOM 339 CG PRO A 29 18.981 4.331 2.947 1.00 0.00 C ATOM 340 CD PRO A 29 18.930 5.790 3.332 1.00 0.00 C ATOM 0 HA PRO A 29 21.064 4.556 5.527 1.00 0.00 H new ATOM 0 HB2 PRO A 29 20.351 2.785 3.527 1.00 0.00 H new ATOM 0 HB3 PRO A 29 19.213 3.240 4.780 1.00 0.00 H new ATOM 0 HG2 PRO A 29 19.405 4.211 1.950 1.00 0.00 H new ATOM 0 HG3 PRO A 29 17.978 3.905 2.920 1.00 0.00 H new ATOM 0 HD2 PRO A 29 18.984 6.435 2.455 1.00 0.00 H new ATOM 0 HD3 PRO A 29 18.002 6.033 3.850 1.00 0.00 H new ATOM 348 N ALA A 30 23.238 4.520 4.407 1.00 0.00 N ATOM 349 CA ALA A 30 24.563 4.440 3.729 1.00 0.00 C ATOM 350 C ALA A 30 25.293 3.149 4.116 1.00 0.00 C ATOM 351 O ALA A 30 26.508 3.118 4.228 1.00 0.00 O ATOM 352 CB ALA A 30 25.334 5.669 4.220 1.00 0.00 C ATOM 0 H ALA A 30 23.275 4.492 5.426 1.00 0.00 H new ATOM 0 HA ALA A 30 24.467 4.425 2.643 1.00 0.00 H new ATOM 0 HB1 ALA A 30 26.324 5.683 3.765 1.00 0.00 H new ATOM 0 HB2 ALA A 30 24.793 6.573 3.941 1.00 0.00 H new ATOM 0 HB3 ALA A 30 25.434 5.626 5.305 1.00 0.00 H new ATOM 358 N GLU A 31 24.569 2.079 4.324 1.00 0.00 N ATOM 359 CA GLU A 31 25.225 0.795 4.700 1.00 0.00 C ATOM 360 C GLU A 31 25.643 0.028 3.443 1.00 0.00 C ATOM 361 O GLU A 31 26.637 -0.675 3.435 1.00 0.00 O ATOM 362 CB GLU A 31 24.182 0.020 5.519 1.00 0.00 C ATOM 363 CG GLU A 31 22.933 -0.308 4.685 1.00 0.00 C ATOM 364 CD GLU A 31 22.628 -1.801 4.789 1.00 0.00 C ATOM 365 OE1 GLU A 31 22.112 -2.213 5.813 1.00 0.00 O ATOM 366 OE2 GLU A 31 22.921 -2.509 3.846 1.00 0.00 O ATOM 0 H GLU A 31 23.552 2.041 4.249 1.00 0.00 H new ATOM 0 HA GLU A 31 26.134 0.950 5.281 1.00 0.00 H new ATOM 0 HB2 GLU A 31 24.625 -0.904 5.890 1.00 0.00 H new ATOM 0 HB3 GLU A 31 23.894 0.608 6.390 1.00 0.00 H new ATOM 0 HG2 GLU A 31 22.082 0.273 5.041 1.00 0.00 H new ATOM 0 HG3 GLU A 31 23.095 -0.031 3.643 1.00 0.00 H new ATOM 373 N GLY A 32 24.899 0.168 2.384 1.00 0.00 N ATOM 374 CA GLY A 32 25.250 -0.543 1.119 1.00 0.00 C ATOM 375 C GLY A 32 23.993 -1.129 0.476 1.00 0.00 C ATOM 376 O GLY A 32 23.775 -0.985 -0.712 1.00 0.00 O ATOM 0 H GLY A 32 24.060 0.745 2.337 1.00 0.00 H new ATOM 0 HA2 GLY A 32 25.733 0.147 0.427 1.00 0.00 H new ATOM 0 HA3 GLY A 32 25.965 -1.339 1.327 1.00 0.00 H new ATOM 380 N CYS A 33 23.175 -1.797 1.246 1.00 0.00 N ATOM 381 CA CYS A 33 21.936 -2.407 0.680 1.00 0.00 C ATOM 382 C CYS A 33 20.686 -1.731 1.249 1.00 0.00 C ATOM 383 O CYS A 33 20.166 -2.128 2.277 1.00 0.00 O ATOM 384 CB CYS A 33 21.985 -3.879 1.104 1.00 0.00 C ATOM 385 SG CYS A 33 22.552 -4.880 -0.294 1.00 0.00 S ATOM 0 H CYS A 33 23.312 -1.947 2.246 1.00 0.00 H new ATOM 0 HA CYS A 33 21.888 -2.291 -0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 33 22.657 -4.004 1.953 1.00 0.00 H new ATOM 0 HB3 CYS A 33 20.998 -4.210 1.428 1.00 0.00 H new ATOM 390 N ALA A 34 20.183 -0.722 0.581 1.00 0.00 N ATOM 391 CA ALA A 34 18.950 -0.029 1.076 1.00 0.00 C ATOM 392 C ALA A 34 17.714 -0.586 0.356 1.00 0.00 C ATOM 393 O ALA A 34 16.785 0.139 0.041 1.00 0.00 O ATOM 394 CB ALA A 34 19.157 1.450 0.742 1.00 0.00 C ATOM 0 H ALA A 34 20.571 -0.348 -0.285 1.00 0.00 H new ATOM 0 HA ALA A 34 18.790 -0.177 2.144 1.00 0.00 H new ATOM 0 HB1 ALA A 34 18.292 2.023 1.076 1.00 0.00 H new ATOM 0 HB2 ALA A 34 20.051 1.815 1.247 1.00 0.00 H new ATOM 0 HB3 ALA A 34 19.276 1.567 -0.335 1.00 0.00 H new ATOM 400 N GLU A 35 17.704 -1.868 0.099 1.00 0.00 N ATOM 401 CA GLU A 35 16.540 -2.503 -0.596 1.00 0.00 C ATOM 402 C GLU A 35 16.197 -3.839 0.076 1.00 0.00 C ATOM 403 O GLU A 35 16.818 -4.230 1.048 1.00 0.00 O ATOM 404 CB GLU A 35 17.005 -2.726 -2.041 1.00 0.00 C ATOM 405 CG GLU A 35 17.218 -1.372 -2.738 1.00 0.00 C ATOM 406 CD GLU A 35 16.899 -1.495 -4.227 1.00 0.00 C ATOM 407 OE1 GLU A 35 15.731 -1.615 -4.558 1.00 0.00 O ATOM 408 OE2 GLU A 35 17.827 -1.464 -5.017 1.00 0.00 O ATOM 0 H GLU A 35 18.459 -2.510 0.342 1.00 0.00 H new ATOM 0 HA GLU A 35 15.644 -1.884 -0.555 1.00 0.00 H new ATOM 0 HB2 GLU A 35 17.932 -3.299 -2.049 1.00 0.00 H new ATOM 0 HB3 GLU A 35 16.264 -3.312 -2.584 1.00 0.00 H new ATOM 0 HG2 GLU A 35 16.580 -0.615 -2.282 1.00 0.00 H new ATOM 0 HG3 GLU A 35 18.249 -1.043 -2.604 1.00 0.00 H new ATOM 415 N ALA A 36 15.223 -4.549 -0.431 1.00 0.00 N ATOM 416 CA ALA A 36 14.852 -5.854 0.193 1.00 0.00 C ATOM 417 C ALA A 36 15.675 -6.994 -0.413 1.00 0.00 C ATOM 418 O ALA A 36 15.189 -8.100 -0.571 1.00 0.00 O ATOM 419 CB ALA A 36 13.367 -6.050 -0.116 1.00 0.00 C ATOM 0 H ALA A 36 14.671 -4.283 -1.246 1.00 0.00 H new ATOM 0 HA ALA A 36 15.047 -5.855 1.265 1.00 0.00 H new ATOM 0 HB1 ALA A 36 13.027 -6.992 0.314 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.794 -5.228 0.313 1.00 0.00 H new ATOM 0 HB3 ALA A 36 13.220 -6.070 -1.196 1.00 0.00 H new ATOM 425 N GLU A 37 16.915 -6.742 -0.741 1.00 0.00 N ATOM 426 CA GLU A 37 17.759 -7.816 -1.326 1.00 0.00 C ATOM 427 C GLU A 37 18.254 -8.751 -0.226 1.00 0.00 C ATOM 428 O GLU A 37 18.516 -9.909 -0.470 1.00 0.00 O ATOM 429 CB GLU A 37 18.941 -7.102 -1.995 1.00 0.00 C ATOM 430 CG GLU A 37 19.599 -8.039 -3.016 1.00 0.00 C ATOM 431 CD GLU A 37 20.187 -7.218 -4.163 1.00 0.00 C ATOM 432 OE1 GLU A 37 19.424 -6.594 -4.881 1.00 0.00 O ATOM 433 OE2 GLU A 37 21.395 -7.236 -4.318 1.00 0.00 O ATOM 0 H GLU A 37 17.376 -5.839 -0.628 1.00 0.00 H new ATOM 0 HA GLU A 37 17.204 -8.423 -2.041 1.00 0.00 H new ATOM 0 HB2 GLU A 37 18.597 -6.193 -2.489 1.00 0.00 H new ATOM 0 HB3 GLU A 37 19.669 -6.799 -1.242 1.00 0.00 H new ATOM 0 HG2 GLU A 37 20.383 -8.624 -2.535 1.00 0.00 H new ATOM 0 HG3 GLU A 37 18.865 -8.746 -3.401 1.00 0.00 H new ATOM 440 N GLY A 38 18.376 -8.265 0.982 1.00 0.00 N ATOM 441 CA GLY A 38 18.849 -9.137 2.096 1.00 0.00 C ATOM 442 C GLY A 38 20.325 -9.454 1.890 1.00 0.00 C ATOM 443 O GLY A 38 20.697 -10.566 1.567 1.00 0.00 O ATOM 0 H GLY A 38 18.168 -7.301 1.244 1.00 0.00 H new ATOM 0 HA2 GLY A 38 18.702 -8.637 3.053 1.00 0.00 H new ATOM 0 HA3 GLY A 38 18.267 -10.058 2.125 1.00 0.00 H new ATOM 447 N CYS A 39 21.163 -8.480 2.072 1.00 0.00 N ATOM 448 CA CYS A 39 22.627 -8.699 1.887 1.00 0.00 C ATOM 449 C CYS A 39 23.302 -8.872 3.251 1.00 0.00 C ATOM 450 O CYS A 39 23.406 -7.934 4.020 1.00 0.00 O ATOM 451 CB CYS A 39 23.149 -7.437 1.188 1.00 0.00 C ATOM 452 SG CYS A 39 21.872 -6.737 0.104 1.00 0.00 S ATOM 0 H CYS A 39 20.900 -7.533 2.343 1.00 0.00 H new ATOM 0 HA CYS A 39 22.837 -9.595 1.302 1.00 0.00 H new ATOM 0 HB2 CYS A 39 23.447 -6.699 1.932 1.00 0.00 H new ATOM 0 HB3 CYS A 39 24.038 -7.678 0.605 1.00 0.00 H new ATOM 457 N LEU A 40 23.754 -10.059 3.559 1.00 0.00 N ATOM 458 CA LEU A 40 24.416 -10.289 4.874 1.00 0.00 C ATOM 459 C LEU A 40 25.778 -10.979 4.691 1.00 0.00 C ATOM 460 O LEU A 40 26.808 -10.417 5.011 1.00 0.00 O ATOM 461 CB LEU A 40 23.453 -11.189 5.665 1.00 0.00 C ATOM 462 CG LEU A 40 23.154 -10.562 7.029 1.00 0.00 C ATOM 463 CD1 LEU A 40 21.954 -11.272 7.663 1.00 0.00 C ATOM 464 CD2 LEU A 40 24.377 -10.720 7.936 1.00 0.00 C ATOM 0 H LEU A 40 23.693 -10.879 2.955 1.00 0.00 H new ATOM 0 HA LEU A 40 24.613 -9.351 5.393 1.00 0.00 H new ATOM 0 HB2 LEU A 40 22.527 -11.324 5.107 1.00 0.00 H new ATOM 0 HB3 LEU A 40 23.892 -12.178 5.798 1.00 0.00 H new ATOM 0 HG LEU A 40 22.925 -9.504 6.904 1.00 0.00 H new ATOM 0 HD11 LEU A 40 21.740 -10.827 8.635 1.00 0.00 H new ATOM 0 HD12 LEU A 40 21.084 -11.165 7.015 1.00 0.00 H new ATOM 0 HD13 LEU A 40 22.183 -12.330 7.791 1.00 0.00 H new ATOM 0 HD21 LEU A 40 24.168 -10.275 8.909 1.00 0.00 H new ATOM 0 HD22 LEU A 40 24.602 -11.779 8.062 1.00 0.00 H new ATOM 0 HD23 LEU A 40 25.233 -10.219 7.484 1.00 0.00 H new ATOM 476 N ARG A 41 25.796 -12.187 4.192 1.00 0.00 N ATOM 477 CA ARG A 41 27.090 -12.898 4.004 1.00 0.00 C ATOM 478 C ARG A 41 26.940 -13.979 2.921 1.00 0.00 C ATOM 479 O ARG A 41 26.243 -13.783 1.945 1.00 0.00 O ATOM 480 CB ARG A 41 27.406 -13.501 5.386 1.00 0.00 C ATOM 481 CG ARG A 41 28.745 -12.950 5.881 1.00 0.00 C ATOM 482 CD ARG A 41 28.678 -12.704 7.395 1.00 0.00 C ATOM 483 NE ARG A 41 29.368 -13.877 8.015 1.00 0.00 N ATOM 484 CZ ARG A 41 30.644 -13.829 8.333 1.00 0.00 C ATOM 485 NH1 ARG A 41 31.364 -12.763 8.082 1.00 0.00 N ATOM 486 NH2 ARG A 41 31.204 -14.861 8.899 1.00 0.00 N ATOM 0 H ARG A 41 24.968 -12.711 3.907 1.00 0.00 H new ATOM 0 HA ARG A 41 27.896 -12.246 3.667 1.00 0.00 H new ATOM 0 HB2 ARG A 41 26.614 -13.255 6.093 1.00 0.00 H new ATOM 0 HB3 ARG A 41 27.448 -14.588 5.321 1.00 0.00 H new ATOM 0 HG2 ARG A 41 29.545 -13.654 5.653 1.00 0.00 H new ATOM 0 HG3 ARG A 41 28.980 -12.021 5.362 1.00 0.00 H new ATOM 0 HD2 ARG A 41 29.171 -11.770 7.664 1.00 0.00 H new ATOM 0 HD3 ARG A 41 27.646 -12.629 7.736 1.00 0.00 H new ATOM 0 HE ARG A 41 28.839 -14.731 8.195 1.00 0.00 H new ATOM 0 HH11 ARG A 41 30.937 -11.953 7.633 1.00 0.00 H new ATOM 0 HH12 ARG A 41 32.352 -12.743 8.336 1.00 0.00 H new ATOM 0 HH21 ARG A 41 30.654 -15.698 9.092 1.00 0.00 H new ATOM 0 HH22 ARG A 41 32.193 -14.832 9.149 1.00 0.00 H new ATOM 500 N ARG A 42 27.582 -15.112 3.072 1.00 0.00 N ATOM 501 CA ARG A 42 27.465 -16.187 2.036 1.00 0.00 C ATOM 502 C ARG A 42 26.105 -16.923 2.103 1.00 0.00 C ATOM 503 O ARG A 42 25.964 -17.999 1.558 1.00 0.00 O ATOM 504 CB ARG A 42 28.607 -17.165 2.340 1.00 0.00 C ATOM 505 CG ARG A 42 29.929 -16.613 1.788 1.00 0.00 C ATOM 506 CD ARG A 42 30.714 -17.736 1.093 1.00 0.00 C ATOM 507 NE ARG A 42 32.088 -17.692 1.693 1.00 0.00 N ATOM 508 CZ ARG A 42 33.046 -18.464 1.229 1.00 0.00 C ATOM 509 NH1 ARG A 42 32.816 -19.278 0.232 1.00 0.00 N ATOM 510 NH2 ARG A 42 34.242 -18.412 1.767 1.00 0.00 N ATOM 0 H ARG A 42 28.181 -15.339 3.866 1.00 0.00 H new ATOM 0 HA ARG A 42 27.525 -15.763 1.034 1.00 0.00 H new ATOM 0 HB2 ARG A 42 28.688 -17.319 3.416 1.00 0.00 H new ATOM 0 HB3 ARG A 42 28.394 -18.136 1.894 1.00 0.00 H new ATOM 0 HG2 ARG A 42 29.730 -15.806 1.083 1.00 0.00 H new ATOM 0 HG3 ARG A 42 30.523 -16.189 2.598 1.00 0.00 H new ATOM 0 HD2 ARG A 42 30.244 -18.705 1.259 1.00 0.00 H new ATOM 0 HD3 ARG A 42 30.751 -17.580 0.015 1.00 0.00 H new ATOM 0 HE ARG A 42 32.281 -17.057 2.468 1.00 0.00 H new ATOM 0 HH11 ARG A 42 31.889 -19.317 -0.191 1.00 0.00 H new ATOM 0 HH12 ARG A 42 33.564 -19.874 -0.123 1.00 0.00 H new ATOM 0 HH21 ARG A 42 34.425 -17.775 2.542 1.00 0.00 H new ATOM 0 HH22 ARG A 42 34.988 -19.009 1.410 1.00 0.00 H new ATOM 524 N GLU A 43 25.107 -16.367 2.746 1.00 0.00 N ATOM 525 CA GLU A 43 23.784 -17.059 2.811 1.00 0.00 C ATOM 526 C GLU A 43 23.044 -16.867 1.479 1.00 0.00 C ATOM 527 O GLU A 43 22.134 -16.065 1.371 1.00 0.00 O ATOM 528 CB GLU A 43 23.027 -16.386 3.962 1.00 0.00 C ATOM 529 CG GLU A 43 23.867 -16.448 5.253 1.00 0.00 C ATOM 530 CD GLU A 43 23.477 -17.672 6.084 1.00 0.00 C ATOM 531 OE1 GLU A 43 22.476 -17.607 6.773 1.00 0.00 O ATOM 532 OE2 GLU A 43 24.201 -18.650 6.040 1.00 0.00 O ATOM 0 H GLU A 43 25.152 -15.468 3.226 1.00 0.00 H new ATOM 0 HA GLU A 43 23.878 -18.132 2.978 1.00 0.00 H new ATOM 0 HB2 GLU A 43 22.811 -15.348 3.708 1.00 0.00 H new ATOM 0 HB3 GLU A 43 22.069 -16.882 4.117 1.00 0.00 H new ATOM 0 HG2 GLU A 43 24.927 -16.493 5.003 1.00 0.00 H new ATOM 0 HG3 GLU A 43 23.715 -15.540 5.837 1.00 0.00 H new ATOM 539 N GLY A 44 23.436 -17.589 0.461 1.00 0.00 N ATOM 540 CA GLY A 44 22.772 -17.439 -0.870 1.00 0.00 C ATOM 541 C GLY A 44 21.530 -18.330 -0.950 1.00 0.00 C ATOM 542 O GLY A 44 21.519 -19.328 -1.652 1.00 0.00 O ATOM 0 H GLY A 44 24.188 -18.277 0.493 1.00 0.00 H new ATOM 0 HA2 GLY A 44 22.491 -16.398 -1.028 1.00 0.00 H new ATOM 0 HA3 GLY A 44 23.470 -17.705 -1.664 1.00 0.00 H new ATOM 546 N GLN A 45 20.489 -17.978 -0.240 1.00 0.00 N ATOM 547 CA GLN A 45 19.236 -18.798 -0.274 1.00 0.00 C ATOM 548 C GLN A 45 18.003 -17.883 -0.183 1.00 0.00 C ATOM 549 O GLN A 45 18.177 -16.675 -0.193 1.00 0.00 O ATOM 550 CB GLN A 45 19.315 -19.718 0.950 1.00 0.00 C ATOM 551 CG GLN A 45 19.219 -21.180 0.494 1.00 0.00 C ATOM 552 CD GLN A 45 18.751 -22.054 1.659 1.00 0.00 C ATOM 553 OE1 GLN A 45 17.890 -22.895 1.493 1.00 0.00 O ATOM 554 NE2 GLN A 45 19.293 -21.907 2.838 1.00 0.00 N ATOM 555 OXT GLN A 45 16.900 -18.400 -0.142 1.00 0.00 O ATOM 0 H GLN A 45 20.451 -17.157 0.364 1.00 0.00 H new ATOM 0 HA GLN A 45 19.145 -19.368 -1.199 1.00 0.00 H new ATOM 0 HB2 GLN A 45 20.251 -19.552 1.484 1.00 0.00 H new ATOM 0 HB3 GLN A 45 18.507 -19.488 1.645 1.00 0.00 H new ATOM 0 HG2 GLN A 45 18.523 -21.266 -0.340 1.00 0.00 H new ATOM 0 HG3 GLN A 45 20.189 -21.524 0.136 1.00 0.00 H new ATOM 0 HE21 GLN A 45 20.016 -21.202 2.983 1.00 0.00 H new ATOM 0 HE22 GLN A 45 18.993 -22.497 3.614 1.00 0.00 H new TER 564 GLN A 45