USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 353 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc=0.000713 USER MOD Single : A 7 TYR OH : rot 81:sc= -0.493 USER MOD Single : A 15 GLN : amide:sc= -0.428 X(o=-0.43,f=-0.61) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN : amide:sc= -0.789 X(o=-0.79,f=-0.87) USER MOD Single : A 29 GLN : amide:sc= -0.573 K(o=-0.57,f=-2.2!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.190 -0.472 0.481 1.00 55.13 N ATOM 2 CA GLY A 1 -1.291 -1.562 1.433 1.00 72.52 C ATOM 3 C GLY A 1 -0.751 -2.866 0.880 1.00 22.41 C ATOM 4 O GLY A 1 -1.459 -3.595 0.186 1.00 72.23 O ATOM 0 H1 GLY A 1 -1.572 0.397 0.906 1.00 55.13 H new ATOM 0 H2 GLY A 1 -0.192 -0.324 0.228 1.00 55.13 H new ATOM 0 H3 GLY A 1 -1.733 -0.707 -0.374 1.00 55.13 H new ATOM 0 HA2 GLY A 1 -0.744 -1.301 2.339 1.00 72.52 H new ATOM 0 HA3 GLY A 1 -2.335 -1.696 1.718 1.00 72.52 H new ATOM 8 N SER A 2 0.509 -3.161 1.187 1.00 15.31 N ATOM 9 CA SER A 2 1.146 -4.383 0.712 1.00 75.25 C ATOM 10 C SER A 2 2.211 -4.859 1.695 1.00 54.20 C ATOM 11 O SER A 2 3.410 -4.807 1.424 1.00 43.34 O ATOM 12 CB SER A 2 1.772 -4.155 -0.665 1.00 43.53 C ATOM 13 OG SER A 2 2.026 -5.385 -1.321 1.00 3.03 O ATOM 0 H SER A 2 1.108 -2.570 1.763 1.00 15.31 H new ATOM 0 HA SER A 2 0.380 -5.155 0.632 1.00 75.25 H new ATOM 0 HB2 SER A 2 1.105 -3.545 -1.275 1.00 43.53 H new ATOM 0 HB3 SER A 2 2.703 -3.598 -0.557 1.00 43.53 H new ATOM 0 HG SER A 2 2.425 -5.211 -2.199 1.00 3.03 H new ATOM 19 N PRO A 3 1.763 -5.334 2.866 1.00 33.45 N ATOM 20 CA PRO A 3 2.660 -5.829 3.915 1.00 72.31 C ATOM 21 C PRO A 3 3.335 -7.141 3.529 1.00 52.03 C ATOM 22 O PRO A 3 2.748 -8.215 3.663 1.00 2.14 O ATOM 23 CB PRO A 3 1.727 -6.040 5.110 1.00 52.30 C ATOM 24 CG PRO A 3 0.383 -6.262 4.507 1.00 71.32 C ATOM 25 CD PRO A 3 0.346 -5.426 3.258 1.00 60.14 C ATOM 0 HA PRO A 3 3.478 -5.136 4.112 1.00 72.31 H new ATOM 0 HB2 PRO A 3 2.038 -6.896 5.709 1.00 52.30 H new ATOM 0 HB3 PRO A 3 1.726 -5.172 5.770 1.00 52.30 H new ATOM 0 HG2 PRO A 3 0.228 -7.316 4.276 1.00 71.32 H new ATOM 0 HG3 PRO A 3 -0.408 -5.968 5.197 1.00 71.32 H new ATOM 0 HD2 PRO A 3 -0.257 -5.894 2.479 1.00 60.14 H new ATOM 0 HD3 PRO A 3 -0.084 -4.442 3.446 1.00 60.14 H new ATOM 33 N ARG A 4 4.570 -7.046 3.049 1.00 64.44 N ATOM 34 CA ARG A 4 5.325 -8.226 2.642 1.00 34.13 C ATOM 35 C ARG A 4 6.227 -8.710 3.773 1.00 23.41 C ATOM 36 O ARG A 4 6.568 -9.891 3.848 1.00 21.54 O ATOM 37 CB ARG A 4 6.164 -7.918 1.401 1.00 24.22 C ATOM 38 CG ARG A 4 7.041 -6.685 1.549 1.00 34.13 C ATOM 39 CD ARG A 4 8.187 -6.693 0.551 1.00 65.52 C ATOM 40 NE ARG A 4 8.777 -5.368 0.384 1.00 44.02 N ATOM 41 CZ ARG A 4 9.664 -5.072 -0.560 1.00 3.12 C ATOM 42 NH1 ARG A 4 10.061 -6.003 -1.417 1.00 2.53 N ATOM 43 NH2 ARG A 4 10.156 -3.842 -0.648 1.00 33.51 N ATOM 0 H ARG A 4 5.070 -6.165 2.932 1.00 64.44 H new ATOM 0 HA ARG A 4 4.614 -9.017 2.403 1.00 34.13 H new ATOM 0 HB2 ARG A 4 6.795 -8.778 1.177 1.00 24.22 H new ATOM 0 HB3 ARG A 4 5.499 -7.780 0.548 1.00 24.22 H new ATOM 0 HG2 ARG A 4 6.438 -5.789 1.404 1.00 34.13 H new ATOM 0 HG3 ARG A 4 7.440 -6.641 2.562 1.00 34.13 H new ATOM 0 HD2 ARG A 4 8.954 -7.392 0.885 1.00 65.52 H new ATOM 0 HD3 ARG A 4 7.826 -7.053 -0.412 1.00 65.52 H new ATOM 0 HE ARG A 4 8.493 -4.629 1.027 1.00 44.02 H new ATOM 0 HH11 ARG A 4 9.685 -6.949 -1.352 1.00 2.53 H new ATOM 0 HH12 ARG A 4 10.742 -5.773 -2.141 1.00 2.53 H new ATOM 0 HH21 ARG A 4 9.853 -3.123 0.009 1.00 33.51 H new ATOM 0 HH22 ARG A 4 10.837 -3.616 -1.373 1.00 33.51 H new ATOM 57 N THR A 5 6.612 -7.790 4.652 1.00 43.12 N ATOM 58 CA THR A 5 7.476 -8.122 5.777 1.00 4.14 C ATOM 59 C THR A 5 6.865 -9.226 6.633 1.00 65.04 C ATOM 60 O THR A 5 7.566 -10.128 7.091 1.00 43.24 O ATOM 61 CB THR A 5 7.743 -6.890 6.663 1.00 23.32 C ATOM 62 OG1 THR A 5 8.086 -5.765 5.847 1.00 41.20 O ATOM 63 CG2 THR A 5 8.866 -7.167 7.651 1.00 22.43 C ATOM 0 H THR A 5 6.339 -6.808 4.606 1.00 43.12 H new ATOM 0 HA THR A 5 8.420 -8.471 5.358 1.00 4.14 H new ATOM 0 HB THR A 5 6.834 -6.669 7.223 1.00 23.32 H new ATOM 0 HG1 THR A 5 8.252 -4.986 6.417 1.00 41.20 H new ATOM 0 HG21 THR A 5 9.036 -6.283 8.265 1.00 22.43 H new ATOM 0 HG22 THR A 5 8.590 -8.005 8.290 1.00 22.43 H new ATOM 0 HG23 THR A 5 9.778 -7.411 7.106 1.00 22.43 H new ATOM 71 N GLU A 6 5.555 -9.149 6.843 1.00 1.31 N ATOM 72 CA GLU A 6 4.851 -10.143 7.644 1.00 12.12 C ATOM 73 C GLU A 6 5.041 -11.542 7.066 1.00 63.05 C ATOM 74 O GLU A 6 5.337 -12.491 7.792 1.00 62.10 O ATOM 75 CB GLU A 6 3.360 -9.808 7.717 1.00 34.14 C ATOM 76 CG GLU A 6 3.049 -8.597 8.582 1.00 63.54 C ATOM 77 CD GLU A 6 1.568 -8.451 8.870 1.00 11.12 C ATOM 78 OE1 GLU A 6 0.878 -9.487 8.969 1.00 21.45 O ATOM 79 OE2 GLU A 6 1.098 -7.301 8.996 1.00 4.15 O ATOM 0 H GLU A 6 4.960 -8.409 6.470 1.00 1.31 H new ATOM 0 HA GLU A 6 5.270 -10.124 8.650 1.00 12.12 H new ATOM 0 HB2 GLU A 6 2.987 -9.629 6.709 1.00 34.14 H new ATOM 0 HB3 GLU A 6 2.821 -10.671 8.108 1.00 34.14 H new ATOM 0 HG2 GLU A 6 3.592 -8.679 9.524 1.00 63.54 H new ATOM 0 HG3 GLU A 6 3.409 -7.697 8.083 1.00 63.54 H new ATOM 86 N TYR A 7 4.869 -11.662 5.754 1.00 50.41 N ATOM 87 CA TYR A 7 5.019 -12.944 5.077 1.00 34.42 C ATOM 88 C TYR A 7 6.446 -13.466 5.208 1.00 63.11 C ATOM 89 O TYR A 7 6.664 -14.638 5.514 1.00 4.45 O ATOM 90 CB TYR A 7 4.645 -12.812 3.600 1.00 44.03 C ATOM 91 CG TYR A 7 4.750 -14.109 2.830 1.00 31.21 C ATOM 92 CD1 TYR A 7 3.940 -15.194 3.145 1.00 2.32 C ATOM 93 CD2 TYR A 7 5.659 -14.251 1.789 1.00 73.12 C ATOM 94 CE1 TYR A 7 4.033 -16.381 2.445 1.00 34.24 C ATOM 95 CE2 TYR A 7 5.757 -15.434 1.083 1.00 72.33 C ATOM 96 CZ TYR A 7 4.942 -16.496 1.415 1.00 71.43 C ATOM 97 OH TYR A 7 5.038 -17.677 0.715 1.00 73.24 O ATOM 0 H TYR A 7 4.625 -10.886 5.138 1.00 50.41 H new ATOM 0 HA TYR A 7 4.346 -13.658 5.552 1.00 34.42 H new ATOM 0 HB2 TYR A 7 3.625 -12.436 3.525 1.00 44.03 H new ATOM 0 HB3 TYR A 7 5.293 -12.070 3.135 1.00 44.03 H new ATOM 0 HD1 TYR A 7 3.226 -15.107 3.951 1.00 2.32 H new ATOM 0 HD2 TYR A 7 6.300 -13.422 1.527 1.00 73.12 H new ATOM 0 HE1 TYR A 7 3.397 -17.215 2.703 1.00 34.24 H new ATOM 0 HE2 TYR A 7 6.468 -15.527 0.275 1.00 72.33 H new ATOM 0 HH TYR A 7 4.326 -17.718 0.043 1.00 73.24 H new ATOM 107 N GLU A 8 7.415 -12.586 4.973 1.00 33.13 N ATOM 108 CA GLU A 8 8.822 -12.957 5.065 1.00 71.44 C ATOM 109 C GLU A 8 9.177 -13.402 6.481 1.00 75.24 C ATOM 110 O GLU A 8 9.803 -14.443 6.677 1.00 42.11 O ATOM 111 CB GLU A 8 9.710 -11.783 4.650 1.00 42.33 C ATOM 112 CG GLU A 8 9.857 -11.632 3.145 1.00 71.21 C ATOM 113 CD GLU A 8 10.963 -12.500 2.577 1.00 43.20 C ATOM 114 OE1 GLU A 8 11.404 -13.435 3.278 1.00 52.33 O ATOM 115 OE2 GLU A 8 11.388 -12.243 1.431 1.00 63.31 O ATOM 0 H GLU A 8 7.251 -11.612 4.718 1.00 33.13 H new ATOM 0 HA GLU A 8 8.996 -13.792 4.387 1.00 71.44 H new ATOM 0 HB2 GLU A 8 9.295 -10.862 5.060 1.00 42.33 H new ATOM 0 HB3 GLU A 8 10.698 -11.912 5.092 1.00 42.33 H new ATOM 0 HG2 GLU A 8 8.914 -11.891 2.664 1.00 71.21 H new ATOM 0 HG3 GLU A 8 10.061 -10.588 2.906 1.00 71.21 H new ATOM 122 N ALA A 9 8.771 -12.605 7.464 1.00 61.22 N ATOM 123 CA ALA A 9 9.044 -12.917 8.861 1.00 1.43 C ATOM 124 C ALA A 9 8.337 -14.199 9.286 1.00 23.23 C ATOM 125 O ALA A 9 8.672 -14.795 10.311 1.00 43.33 O ATOM 126 CB ALA A 9 8.621 -11.758 9.752 1.00 31.35 C ATOM 0 H ALA A 9 8.252 -11.739 7.318 1.00 61.22 H new ATOM 0 HA ALA A 9 10.117 -13.073 8.970 1.00 1.43 H new ATOM 0 HB1 ALA A 9 8.830 -12.004 10.793 1.00 31.35 H new ATOM 0 HB2 ALA A 9 9.176 -10.863 9.472 1.00 31.35 H new ATOM 0 HB3 ALA A 9 7.553 -11.576 9.630 1.00 31.35 H new ATOM 132 N CYS A 10 7.357 -14.620 8.494 1.00 42.44 N ATOM 133 CA CYS A 10 6.601 -15.831 8.788 1.00 65.13 C ATOM 134 C CYS A 10 7.319 -17.065 8.247 1.00 4.45 C ATOM 135 O CYS A 10 7.450 -18.073 8.941 1.00 31.14 O ATOM 136 CB CYS A 10 5.198 -15.740 8.186 1.00 34.33 C ATOM 137 SG CYS A 10 4.231 -17.278 8.319 1.00 32.54 S ATOM 0 H CYS A 10 7.067 -14.139 7.642 1.00 42.44 H new ATOM 0 HA CYS A 10 6.519 -15.925 9.871 1.00 65.13 H new ATOM 0 HB2 CYS A 10 4.653 -14.937 8.682 1.00 34.33 H new ATOM 0 HB3 CYS A 10 5.282 -15.466 7.134 1.00 34.33 H new ATOM 142 N ARG A 11 7.783 -16.976 7.005 1.00 10.21 N ATOM 143 CA ARG A 11 8.487 -18.084 6.371 1.00 33.12 C ATOM 144 C ARG A 11 9.866 -18.279 6.994 1.00 61.53 C ATOM 145 O ARG A 11 10.423 -19.377 6.963 1.00 41.12 O ATOM 146 CB ARG A 11 8.624 -17.836 4.868 1.00 43.20 C ATOM 147 CG ARG A 11 7.370 -18.173 4.078 1.00 44.12 C ATOM 148 CD ARG A 11 7.596 -18.017 2.582 1.00 12.20 C ATOM 149 NE ARG A 11 8.805 -18.703 2.136 1.00 24.02 N ATOM 150 CZ ARG A 11 8.920 -20.025 2.074 1.00 31.02 C ATOM 151 NH1 ARG A 11 7.903 -20.799 2.427 1.00 30.03 N ATOM 152 NH2 ARG A 11 10.053 -20.575 1.658 1.00 63.31 N ATOM 0 H ARG A 11 7.684 -16.148 6.418 1.00 10.21 H new ATOM 0 HA ARG A 11 7.904 -18.991 6.530 1.00 33.12 H new ATOM 0 HB2 ARG A 11 8.877 -16.789 4.703 1.00 43.20 H new ATOM 0 HB3 ARG A 11 9.455 -18.429 4.485 1.00 43.20 H new ATOM 0 HG2 ARG A 11 7.065 -19.196 4.296 1.00 44.12 H new ATOM 0 HG3 ARG A 11 6.554 -17.523 4.394 1.00 44.12 H new ATOM 0 HD2 ARG A 11 6.735 -18.412 2.042 1.00 12.20 H new ATOM 0 HD3 ARG A 11 7.668 -16.958 2.335 1.00 12.20 H new ATOM 0 HE ARG A 11 9.606 -18.136 1.857 1.00 24.02 H new ATOM 0 HH11 ARG A 11 7.030 -20.380 2.747 1.00 30.03 H new ATOM 0 HH12 ARG A 11 7.994 -21.814 2.379 1.00 30.03 H new ATOM 0 HH21 ARG A 11 10.837 -19.983 1.385 1.00 63.31 H new ATOM 0 HH22 ARG A 11 10.140 -21.590 1.611 1.00 63.31 H new ATOM 166 N VAL A 12 10.412 -17.207 7.558 1.00 3.00 N ATOM 167 CA VAL A 12 11.726 -17.260 8.188 1.00 20.12 C ATOM 168 C VAL A 12 11.626 -17.756 9.626 1.00 20.43 C ATOM 169 O VAL A 12 12.512 -18.458 10.114 1.00 33.44 O ATOM 170 CB VAL A 12 12.409 -15.880 8.179 1.00 11.45 C ATOM 171 CG1 VAL A 12 13.764 -15.949 8.868 1.00 74.42 C ATOM 172 CG2 VAL A 12 12.551 -15.365 6.755 1.00 64.20 C ATOM 0 H VAL A 12 9.965 -16.291 7.592 1.00 3.00 H new ATOM 0 HA VAL A 12 12.328 -17.958 7.607 1.00 20.12 H new ATOM 0 HB VAL A 12 11.783 -15.181 8.733 1.00 11.45 H new ATOM 0 HG11 VAL A 12 14.231 -14.964 8.852 1.00 74.42 H new ATOM 0 HG12 VAL A 12 13.631 -16.270 9.901 1.00 74.42 H new ATOM 0 HG13 VAL A 12 14.402 -16.662 8.346 1.00 74.42 H new ATOM 0 HG21 VAL A 12 13.036 -14.389 6.768 1.00 64.20 H new ATOM 0 HG22 VAL A 12 13.155 -16.062 6.174 1.00 64.20 H new ATOM 0 HG23 VAL A 12 11.564 -15.274 6.301 1.00 64.20 H new ATOM 182 N ARG A 13 10.541 -17.387 10.300 1.00 64.13 N ATOM 183 CA ARG A 13 10.326 -17.794 11.683 1.00 75.21 C ATOM 184 C ARG A 13 9.739 -19.201 11.750 1.00 24.43 C ATOM 185 O ARG A 13 10.084 -19.988 12.633 1.00 2.41 O ATOM 186 CB ARG A 13 9.393 -16.807 12.388 1.00 71.43 C ATOM 187 CG ARG A 13 10.062 -15.493 12.755 1.00 23.23 C ATOM 188 CD ARG A 13 9.093 -14.549 13.448 1.00 15.14 C ATOM 189 NE ARG A 13 9.766 -13.370 13.986 1.00 64.01 N ATOM 190 CZ ARG A 13 10.505 -13.385 15.090 1.00 64.24 C ATOM 191 NH1 ARG A 13 10.665 -14.513 15.769 1.00 41.50 N ATOM 192 NH2 ARG A 13 11.087 -12.271 15.515 1.00 21.25 N ATOM 0 H ARG A 13 9.798 -16.807 9.910 1.00 64.13 H new ATOM 0 HA ARG A 13 11.291 -17.797 12.189 1.00 75.21 H new ATOM 0 HB2 ARG A 13 8.539 -16.602 11.742 1.00 71.43 H new ATOM 0 HB3 ARG A 13 9.003 -17.272 13.294 1.00 71.43 H new ATOM 0 HG2 ARG A 13 10.913 -15.687 13.408 1.00 23.23 H new ATOM 0 HG3 ARG A 13 10.453 -15.019 11.855 1.00 23.23 H new ATOM 0 HD2 ARG A 13 8.324 -14.236 12.742 1.00 15.14 H new ATOM 0 HD3 ARG A 13 8.587 -15.078 14.256 1.00 15.14 H new ATOM 0 HE ARG A 13 9.663 -12.486 13.487 1.00 64.01 H new ATOM 0 HH11 ARG A 13 10.220 -15.371 15.444 1.00 41.50 H new ATOM 0 HH12 ARG A 13 11.233 -14.522 16.616 1.00 41.50 H new ATOM 0 HH21 ARG A 13 10.967 -11.402 14.994 1.00 21.25 H new ATOM 0 HH22 ARG A 13 11.654 -12.283 16.363 1.00 21.25 H new ATOM 206 N CYS A 14 8.851 -19.512 10.812 1.00 20.33 N ATOM 207 CA CYS A 14 8.216 -20.823 10.765 1.00 75.54 C ATOM 208 C CYS A 14 9.219 -21.900 10.360 1.00 53.22 C ATOM 209 O CYS A 14 9.317 -22.944 11.004 1.00 54.22 O ATOM 210 CB CYS A 14 7.042 -20.809 9.783 1.00 61.30 C ATOM 211 SG CYS A 14 5.923 -22.238 9.942 1.00 53.34 S ATOM 0 H CYS A 14 8.555 -18.873 10.074 1.00 20.33 H new ATOM 0 HA CYS A 14 7.844 -21.055 11.763 1.00 75.54 H new ATOM 0 HB2 CYS A 14 6.469 -19.894 9.932 1.00 61.30 H new ATOM 0 HB3 CYS A 14 7.433 -20.779 8.766 1.00 61.30 H new ATOM 216 N GLN A 15 9.961 -21.636 9.289 1.00 31.42 N ATOM 217 CA GLN A 15 10.956 -22.583 8.798 1.00 10.55 C ATOM 218 C GLN A 15 11.895 -23.015 9.920 1.00 42.05 C ATOM 219 O GLN A 15 12.343 -24.161 9.961 1.00 42.02 O ATOM 220 CB GLN A 15 11.760 -21.962 7.654 1.00 32.24 C ATOM 221 CG GLN A 15 12.665 -20.823 8.095 1.00 61.14 C ATOM 222 CD GLN A 15 13.490 -20.259 6.955 1.00 61.54 C ATOM 223 OE1 GLN A 15 12.993 -20.081 5.842 1.00 10.33 O ATOM 224 NE2 GLN A 15 14.759 -19.976 7.225 1.00 12.44 N ATOM 0 H GLN A 15 9.892 -20.776 8.745 1.00 31.42 H new ATOM 0 HA GLN A 15 10.432 -23.464 8.428 1.00 10.55 H new ATOM 0 HB2 GLN A 15 12.367 -22.737 7.185 1.00 32.24 H new ATOM 0 HB3 GLN A 15 11.070 -21.594 6.894 1.00 32.24 H new ATOM 0 HG2 GLN A 15 12.058 -20.028 8.527 1.00 61.14 H new ATOM 0 HG3 GLN A 15 13.332 -21.177 8.881 1.00 61.14 H new ATOM 0 HE21 GLN A 15 15.130 -20.139 8.161 1.00 12.44 H new ATOM 0 HE22 GLN A 15 15.363 -19.596 6.496 1.00 12.44 H new ATOM 233 N VAL A 16 12.190 -22.090 10.828 1.00 62.14 N ATOM 234 CA VAL A 16 13.076 -22.376 11.950 1.00 11.10 C ATOM 235 C VAL A 16 12.289 -22.870 13.159 1.00 42.21 C ATOM 236 O VAL A 16 12.828 -23.562 14.022 1.00 11.12 O ATOM 237 CB VAL A 16 13.889 -21.132 12.354 1.00 42.20 C ATOM 238 CG1 VAL A 16 12.971 -20.043 12.888 1.00 73.24 C ATOM 239 CG2 VAL A 16 14.948 -21.499 13.383 1.00 61.04 C ATOM 0 H VAL A 16 11.828 -21.136 10.808 1.00 62.14 H new ATOM 0 HA VAL A 16 13.761 -23.158 11.622 1.00 11.10 H new ATOM 0 HB VAL A 16 14.393 -20.746 11.468 1.00 42.20 H new ATOM 0 HG11 VAL A 16 13.564 -19.172 13.168 1.00 73.24 H new ATOM 0 HG12 VAL A 16 12.254 -19.761 12.117 1.00 73.24 H new ATOM 0 HG13 VAL A 16 12.436 -20.414 13.762 1.00 73.24 H new ATOM 0 HG21 VAL A 16 15.513 -20.608 13.657 1.00 61.04 H new ATOM 0 HG22 VAL A 16 14.466 -21.910 14.270 1.00 61.04 H new ATOM 0 HG23 VAL A 16 15.624 -22.242 12.960 1.00 61.04 H new ATOM 249 N ALA A 17 11.011 -22.510 13.214 1.00 41.43 N ATOM 250 CA ALA A 17 10.149 -22.918 14.316 1.00 71.35 C ATOM 251 C ALA A 17 9.980 -24.434 14.348 1.00 40.53 C ATOM 252 O ALA A 17 9.795 -25.024 15.411 1.00 12.54 O ATOM 253 CB ALA A 17 8.793 -22.236 14.206 1.00 61.54 C ATOM 0 H ALA A 17 10.550 -21.936 12.508 1.00 41.43 H new ATOM 0 HA ALA A 17 10.623 -22.611 15.248 1.00 71.35 H new ATOM 0 HB1 ALA A 17 8.159 -22.550 15.036 1.00 61.54 H new ATOM 0 HB2 ALA A 17 8.926 -21.155 14.240 1.00 61.54 H new ATOM 0 HB3 ALA A 17 8.321 -22.514 13.264 1.00 61.54 H new ATOM 259 N GLU A 18 10.045 -25.057 13.175 1.00 13.41 N ATOM 260 CA GLU A 18 9.897 -26.504 13.071 1.00 42.43 C ATOM 261 C GLU A 18 10.711 -27.050 11.902 1.00 65.53 C ATOM 262 O GLU A 18 11.056 -26.318 10.974 1.00 55.15 O ATOM 263 CB GLU A 18 8.423 -26.877 12.899 1.00 63.12 C ATOM 264 CG GLU A 18 8.086 -28.270 13.403 1.00 33.12 C ATOM 265 CD GLU A 18 8.266 -29.335 12.339 1.00 30.43 C ATOM 266 OE1 GLU A 18 8.094 -29.017 11.144 1.00 13.44 O ATOM 267 OE2 GLU A 18 8.580 -30.488 12.702 1.00 32.44 O ATOM 0 H GLU A 18 10.199 -24.583 12.285 1.00 13.41 H new ATOM 0 HA GLU A 18 10.272 -26.950 13.992 1.00 42.43 H new ATOM 0 HB2 GLU A 18 7.808 -26.149 13.429 1.00 63.12 H new ATOM 0 HB3 GLU A 18 8.160 -26.808 11.843 1.00 63.12 H new ATOM 0 HG2 GLU A 18 8.719 -28.506 14.258 1.00 33.12 H new ATOM 0 HG3 GLU A 18 7.055 -28.285 13.756 1.00 33.12 H new ATOM 274 N HIS A 19 11.017 -28.343 11.954 1.00 30.14 N ATOM 275 CA HIS A 19 11.791 -28.989 10.900 1.00 30.44 C ATOM 276 C HIS A 19 10.979 -30.093 10.229 1.00 51.43 C ATOM 277 O HIS A 19 10.609 -31.079 10.864 1.00 62.23 O ATOM 278 CB HIS A 19 13.086 -29.569 11.471 1.00 14.44 C ATOM 279 CG HIS A 19 14.166 -28.549 11.659 1.00 3.14 C ATOM 280 ND1 HIS A 19 15.314 -28.519 10.896 1.00 62.31 N ATOM 281 CD2 HIS A 19 14.268 -27.517 12.530 1.00 64.23 C ATOM 282 CE1 HIS A 19 16.076 -27.515 11.289 1.00 4.45 C ATOM 283 NE2 HIS A 19 15.464 -26.890 12.280 1.00 63.34 N ATOM 0 H HIS A 19 10.741 -28.964 12.715 1.00 30.14 H new ATOM 0 HA HIS A 19 12.038 -28.236 10.151 1.00 30.44 H new ATOM 0 HB2 HIS A 19 12.872 -30.040 12.430 1.00 14.44 H new ATOM 0 HB3 HIS A 19 13.449 -30.352 10.805 1.00 14.44 H new ATOM 0 HD2 HIS A 19 13.544 -27.239 13.281 1.00 64.23 H new ATOM 0 HE1 HIS A 19 17.036 -27.250 10.872 1.00 4.45 H new ATOM 0 HE2 HIS A 19 15.822 -26.075 12.778 1.00 63.34 H new ATOM 291 N GLY A 20 10.704 -29.918 8.940 1.00 42.55 N ATOM 292 CA GLY A 20 9.937 -30.905 8.204 1.00 60.53 C ATOM 293 C GLY A 20 9.512 -30.409 6.836 1.00 44.20 C ATOM 294 O GLY A 20 9.961 -29.356 6.383 1.00 0.40 O ATOM 0 H GLY A 20 10.999 -29.110 8.392 1.00 42.55 H new ATOM 0 HA2 GLY A 20 10.532 -31.811 8.089 1.00 60.53 H new ATOM 0 HA3 GLY A 20 9.052 -31.176 8.780 1.00 60.53 H new ATOM 298 N VAL A 21 8.646 -31.169 6.175 1.00 73.34 N ATOM 299 CA VAL A 21 8.161 -30.801 4.850 1.00 53.11 C ATOM 300 C VAL A 21 6.657 -30.548 4.866 1.00 44.12 C ATOM 301 O VAL A 21 6.168 -29.617 4.226 1.00 24.33 O ATOM 302 CB VAL A 21 8.475 -31.895 3.813 1.00 61.42 C ATOM 303 CG1 VAL A 21 7.928 -33.239 4.271 1.00 52.50 C ATOM 304 CG2 VAL A 21 7.911 -31.517 2.452 1.00 50.33 C ATOM 0 H VAL A 21 8.265 -32.044 6.535 1.00 73.34 H new ATOM 0 HA VAL A 21 8.678 -29.884 4.567 1.00 53.11 H new ATOM 0 HB VAL A 21 9.558 -31.983 3.721 1.00 61.42 H new ATOM 0 HG11 VAL A 21 8.160 -33.999 3.525 1.00 52.50 H new ATOM 0 HG12 VAL A 21 8.385 -33.513 5.222 1.00 52.50 H new ATOM 0 HG13 VAL A 21 6.847 -33.169 4.394 1.00 52.50 H new ATOM 0 HG21 VAL A 21 8.142 -32.302 1.732 1.00 50.33 H new ATOM 0 HG22 VAL A 21 6.830 -31.400 2.526 1.00 50.33 H new ATOM 0 HG23 VAL A 21 8.356 -30.578 2.122 1.00 50.33 H new ATOM 314 N GLU A 22 5.930 -31.383 5.602 1.00 50.35 N ATOM 315 CA GLU A 22 4.481 -31.249 5.700 1.00 3.11 C ATOM 316 C GLU A 22 4.102 -29.956 6.416 1.00 52.20 C ATOM 317 O GLU A 22 3.066 -29.355 6.128 1.00 24.40 O ATOM 318 CB GLU A 22 3.885 -32.448 6.440 1.00 62.30 C ATOM 319 CG GLU A 22 4.066 -32.385 7.947 1.00 10.33 C ATOM 320 CD GLU A 22 5.525 -32.359 8.359 1.00 20.24 C ATOM 321 OE1 GLU A 22 6.310 -33.160 7.809 1.00 2.42 O ATOM 322 OE2 GLU A 22 5.882 -31.540 9.231 1.00 14.15 O ATOM 0 H GLU A 22 6.320 -32.158 6.138 1.00 50.35 H new ATOM 0 HA GLU A 22 4.075 -31.217 4.689 1.00 3.11 H new ATOM 0 HB2 GLU A 22 2.821 -32.512 6.213 1.00 62.30 H new ATOM 0 HB3 GLU A 22 4.346 -33.362 6.065 1.00 62.30 H new ATOM 0 HG2 GLU A 22 3.568 -31.495 8.332 1.00 10.33 H new ATOM 0 HG3 GLU A 22 3.579 -33.246 8.404 1.00 10.33 H new ATOM 329 N ARG A 23 4.947 -29.534 7.351 1.00 42.25 N ATOM 330 CA ARG A 23 4.700 -28.314 8.109 1.00 4.42 C ATOM 331 C ARG A 23 5.190 -27.088 7.343 1.00 61.42 C ATOM 332 O ARG A 23 4.594 -26.015 7.424 1.00 12.05 O ATOM 333 CB ARG A 23 5.392 -28.386 9.472 1.00 62.22 C ATOM 334 CG ARG A 23 4.484 -28.870 10.591 1.00 64.23 C ATOM 335 CD ARG A 23 5.257 -29.671 11.627 1.00 34.14 C ATOM 336 NE ARG A 23 4.426 -30.692 12.261 1.00 52.24 N ATOM 337 CZ ARG A 23 4.711 -31.249 13.432 1.00 0.44 C ATOM 338 NH1 ARG A 23 5.800 -30.885 14.095 1.00 1.13 N ATOM 339 NH2 ARG A 23 3.906 -32.171 13.944 1.00 54.14 N ATOM 0 H ARG A 23 5.809 -30.019 7.602 1.00 42.25 H new ATOM 0 HA ARG A 23 3.624 -28.222 8.259 1.00 4.42 H new ATOM 0 HB2 ARG A 23 6.251 -29.052 9.399 1.00 62.22 H new ATOM 0 HB3 ARG A 23 5.775 -27.398 9.728 1.00 62.22 H new ATOM 0 HG2 ARG A 23 4.008 -28.015 11.071 1.00 64.23 H new ATOM 0 HG3 ARG A 23 3.687 -29.485 10.174 1.00 64.23 H new ATOM 0 HD2 ARG A 23 6.115 -30.146 11.152 1.00 34.14 H new ATOM 0 HD3 ARG A 23 5.647 -28.997 12.389 1.00 34.14 H new ATOM 0 HE ARG A 23 3.580 -30.993 11.777 1.00 52.24 H new ATOM 0 HH11 ARG A 23 6.421 -30.176 13.706 1.00 1.13 H new ATOM 0 HH12 ARG A 23 6.017 -31.314 14.994 1.00 1.13 H new ATOM 0 HH21 ARG A 23 3.067 -32.453 13.438 1.00 54.14 H new ATOM 0 HH22 ARG A 23 4.127 -32.598 14.844 1.00 54.14 H new ATOM 353 N GLN A 24 6.279 -27.258 6.600 1.00 41.21 N ATOM 354 CA GLN A 24 6.849 -26.165 5.820 1.00 20.24 C ATOM 355 C GLN A 24 5.950 -25.812 4.640 1.00 65.53 C ATOM 356 O GLN A 24 5.846 -24.648 4.253 1.00 60.53 O ATOM 357 CB GLN A 24 8.245 -26.542 5.320 1.00 54.40 C ATOM 358 CG GLN A 24 9.253 -25.408 5.419 1.00 33.02 C ATOM 359 CD GLN A 24 10.685 -25.903 5.465 1.00 32.04 C ATOM 360 OE1 GLN A 24 11.269 -26.247 4.437 1.00 15.30 O ATOM 361 NE2 GLN A 24 11.260 -25.942 6.662 1.00 53.23 N ATOM 0 H GLN A 24 6.784 -28.141 6.522 1.00 41.21 H new ATOM 0 HA GLN A 24 6.927 -25.291 6.467 1.00 20.24 H new ATOM 0 HB2 GLN A 24 8.610 -27.393 5.895 1.00 54.40 H new ATOM 0 HB3 GLN A 24 8.175 -26.865 4.281 1.00 54.40 H new ATOM 0 HG2 GLN A 24 9.130 -24.742 4.565 1.00 33.02 H new ATOM 0 HG3 GLN A 24 9.047 -24.821 6.314 1.00 33.02 H new ATOM 0 HE21 GLN A 24 10.739 -25.647 7.488 1.00 53.23 H new ATOM 0 HE22 GLN A 24 12.223 -26.266 6.755 1.00 53.23 H new ATOM 370 N ARG A 25 5.304 -26.825 4.071 1.00 21.01 N ATOM 371 CA ARG A 25 4.416 -26.622 2.933 1.00 13.32 C ATOM 372 C ARG A 25 3.036 -26.163 3.396 1.00 72.30 C ATOM 373 O ARG A 25 2.346 -25.429 2.689 1.00 15.32 O ATOM 374 CB ARG A 25 4.290 -27.911 2.120 1.00 23.41 C ATOM 375 CG ARG A 25 3.942 -27.679 0.659 1.00 11.20 C ATOM 376 CD ARG A 25 3.758 -28.992 -0.086 1.00 11.23 C ATOM 377 NE ARG A 25 2.458 -29.599 0.188 1.00 2.13 N ATOM 378 CZ ARG A 25 2.123 -30.824 -0.200 1.00 71.20 C ATOM 379 NH1 ARG A 25 2.987 -31.569 -0.875 1.00 63.12 N ATOM 380 NH2 ARG A 25 0.921 -31.307 0.087 1.00 12.14 N ATOM 0 H ARG A 25 5.379 -27.794 4.380 1.00 21.01 H new ATOM 0 HA ARG A 25 4.847 -25.844 2.302 1.00 13.32 H new ATOM 0 HB2 ARG A 25 5.230 -28.460 2.178 1.00 23.41 H new ATOM 0 HB3 ARG A 25 3.524 -28.542 2.571 1.00 23.41 H new ATOM 0 HG2 ARG A 25 3.028 -27.090 0.591 1.00 11.20 H new ATOM 0 HG3 ARG A 25 4.732 -27.098 0.184 1.00 11.20 H new ATOM 0 HD2 ARG A 25 3.858 -28.818 -1.157 1.00 11.23 H new ATOM 0 HD3 ARG A 25 4.549 -29.685 0.200 1.00 11.23 H new ATOM 0 HE ARG A 25 1.770 -29.052 0.706 1.00 2.13 H new ATOM 0 HH11 ARG A 25 3.912 -31.202 -1.098 1.00 63.12 H new ATOM 0 HH12 ARG A 25 2.727 -32.510 -1.172 1.00 63.12 H new ATOM 0 HH21 ARG A 25 0.253 -30.737 0.606 1.00 12.14 H new ATOM 0 HH22 ARG A 25 0.665 -32.248 -0.212 1.00 12.14 H new ATOM 394 N ARG A 26 2.640 -26.602 4.586 1.00 25.54 N ATOM 395 CA ARG A 26 1.343 -26.239 5.143 1.00 52.15 C ATOM 396 C ARG A 26 1.389 -24.847 5.767 1.00 25.41 C ATOM 397 O ARG A 26 0.439 -24.073 5.656 1.00 54.01 O ATOM 398 CB ARG A 26 0.907 -27.265 6.190 1.00 62.31 C ATOM 399 CG ARG A 26 0.291 -28.520 5.593 1.00 15.04 C ATOM 400 CD ARG A 26 0.016 -29.567 6.661 1.00 21.51 C ATOM 401 NE ARG A 26 -0.807 -30.662 6.155 1.00 73.31 N ATOM 402 CZ ARG A 26 -1.415 -31.547 6.937 1.00 22.42 C ATOM 403 NH1 ARG A 26 -1.292 -31.467 8.255 1.00 53.31 N ATOM 404 NH2 ARG A 26 -2.147 -32.516 6.402 1.00 53.55 N ATOM 0 H ARG A 26 3.200 -27.210 5.184 1.00 25.54 H new ATOM 0 HA ARG A 26 0.617 -26.230 4.330 1.00 52.15 H new ATOM 0 HB2 ARG A 26 1.771 -27.546 6.793 1.00 62.31 H new ATOM 0 HB3 ARG A 26 0.186 -26.801 6.863 1.00 62.31 H new ATOM 0 HG2 ARG A 26 -0.639 -28.264 5.085 1.00 15.04 H new ATOM 0 HG3 ARG A 26 0.962 -28.934 4.840 1.00 15.04 H new ATOM 0 HD2 ARG A 26 0.961 -29.965 7.031 1.00 21.51 H new ATOM 0 HD3 ARG A 26 -0.485 -29.098 7.508 1.00 21.51 H new ATOM 0 HE ARG A 26 -0.921 -30.752 5.145 1.00 73.31 H new ATOM 0 HH11 ARG A 26 -0.729 -30.725 8.671 1.00 53.31 H new ATOM 0 HH12 ARG A 26 -1.760 -32.148 8.853 1.00 53.31 H new ATOM 0 HH21 ARG A 26 -2.243 -32.582 5.389 1.00 53.55 H new ATOM 0 HH22 ARG A 26 -2.613 -33.195 7.004 1.00 53.55 H new ATOM 418 N CYS A 27 2.502 -24.537 6.425 1.00 54.24 N ATOM 419 CA CYS A 27 2.673 -23.240 7.068 1.00 1.11 C ATOM 420 C CYS A 27 2.899 -22.144 6.031 1.00 52.41 C ATOM 421 O CYS A 27 2.483 -21.001 6.221 1.00 31.13 O ATOM 422 CB CYS A 27 3.850 -23.283 8.045 1.00 62.44 C ATOM 423 SG CYS A 27 4.278 -21.666 8.766 1.00 60.21 S ATOM 0 H CYS A 27 3.298 -25.166 6.526 1.00 54.24 H new ATOM 0 HA CYS A 27 1.760 -23.012 7.618 1.00 1.11 H new ATOM 0 HB2 CYS A 27 3.614 -23.977 8.851 1.00 62.44 H new ATOM 0 HB3 CYS A 27 4.723 -23.681 7.528 1.00 62.44 H new ATOM 428 N GLN A 28 3.560 -22.501 4.934 1.00 15.05 N ATOM 429 CA GLN A 28 3.841 -21.548 3.868 1.00 54.53 C ATOM 430 C GLN A 28 2.591 -21.279 3.035 1.00 45.41 C ATOM 431 O GLN A 28 2.403 -20.176 2.522 1.00 74.34 O ATOM 432 CB GLN A 28 4.963 -22.071 2.970 1.00 4.42 C ATOM 433 CG GLN A 28 4.525 -23.185 2.034 1.00 53.33 C ATOM 434 CD GLN A 28 5.655 -23.690 1.159 1.00 73.53 C ATOM 435 OE1 GLN A 28 5.498 -23.840 -0.053 1.00 54.14 O ATOM 436 NE2 GLN A 28 6.803 -23.957 1.770 1.00 61.12 N ATOM 0 H GLN A 28 3.910 -23.443 4.761 1.00 15.05 H new ATOM 0 HA GLN A 28 4.159 -20.612 4.327 1.00 54.53 H new ATOM 0 HB2 GLN A 28 5.358 -21.245 2.378 1.00 4.42 H new ATOM 0 HB3 GLN A 28 5.779 -22.433 3.596 1.00 4.42 H new ATOM 0 HG2 GLN A 28 4.128 -24.013 2.621 1.00 53.33 H new ATOM 0 HG3 GLN A 28 3.714 -22.825 1.401 1.00 53.33 H new ATOM 0 HE21 GLN A 28 6.889 -23.818 2.777 1.00 61.12 H new ATOM 0 HE22 GLN A 28 7.599 -24.301 1.233 1.00 61.12 H new ATOM 445 N GLN A 29 1.743 -22.293 2.905 1.00 32.35 N ATOM 446 CA GLN A 29 0.512 -22.166 2.134 1.00 43.43 C ATOM 447 C GLN A 29 -0.489 -21.266 2.851 1.00 73.41 C ATOM 448 O GLN A 29 -1.173 -20.457 2.224 1.00 61.23 O ATOM 449 CB GLN A 29 -0.106 -23.543 1.888 1.00 22.10 C ATOM 450 CG GLN A 29 0.397 -24.219 0.623 1.00 45.23 C ATOM 451 CD GLN A 29 -0.045 -23.501 -0.637 1.00 65.34 C ATOM 452 OE1 GLN A 29 0.493 -22.450 -0.988 1.00 73.30 O ATOM 453 NE2 GLN A 29 -1.029 -24.067 -1.327 1.00 4.23 N ATOM 0 H GLN A 29 1.885 -23.212 3.324 1.00 32.35 H new ATOM 0 HA GLN A 29 0.759 -21.711 1.175 1.00 43.43 H new ATOM 0 HB2 GLN A 29 0.107 -24.185 2.742 1.00 22.10 H new ATOM 0 HB3 GLN A 29 -1.190 -23.440 1.829 1.00 22.10 H new ATOM 0 HG2 GLN A 29 1.486 -24.264 0.648 1.00 45.23 H new ATOM 0 HG3 GLN A 29 0.036 -25.247 0.597 1.00 45.23 H new ATOM 0 HE21 GLN A 29 -1.446 -24.938 -0.999 1.00 4.23 H new ATOM 0 HE22 GLN A 29 -1.367 -23.630 -2.184 1.00 4.23 H new ATOM 462 N VAL A 30 -0.571 -21.414 4.169 1.00 12.24 N ATOM 463 CA VAL A 30 -1.489 -20.615 4.972 1.00 1.55 C ATOM 464 C VAL A 30 -1.049 -19.156 5.021 1.00 52.45 C ATOM 465 O VAL A 30 -1.826 -18.251 4.714 1.00 53.04 O ATOM 466 CB VAL A 30 -1.593 -21.156 6.411 1.00 51.52 C ATOM 467 CG1 VAL A 30 -2.571 -20.323 7.225 1.00 13.32 C ATOM 468 CG2 VAL A 30 -2.006 -22.619 6.400 1.00 34.54 C ATOM 0 H VAL A 30 -0.013 -22.080 4.704 1.00 12.24 H new ATOM 0 HA VAL A 30 -2.467 -20.681 4.495 1.00 1.55 H new ATOM 0 HB VAL A 30 -0.612 -21.082 6.881 1.00 51.52 H new ATOM 0 HG11 VAL A 30 -2.631 -20.720 8.238 1.00 13.32 H new ATOM 0 HG12 VAL A 30 -2.227 -19.289 7.260 1.00 13.32 H new ATOM 0 HG13 VAL A 30 -3.556 -20.362 6.761 1.00 13.32 H new ATOM 0 HG21 VAL A 30 -2.075 -22.985 7.424 1.00 34.54 H new ATOM 0 HG22 VAL A 30 -2.976 -22.720 5.913 1.00 34.54 H new ATOM 0 HG23 VAL A 30 -1.264 -23.202 5.855 1.00 34.54 H new ATOM 478 N CYS A 31 0.202 -18.933 5.407 1.00 25.12 N ATOM 479 CA CYS A 31 0.748 -17.584 5.496 1.00 54.21 C ATOM 480 C CYS A 31 0.698 -16.887 4.139 1.00 12.23 C ATOM 481 O CYS A 31 0.663 -15.659 4.063 1.00 63.34 O ATOM 482 CB CYS A 31 2.189 -17.626 6.007 1.00 31.23 C ATOM 483 SG CYS A 31 2.442 -16.760 7.590 1.00 21.50 S ATOM 0 H CYS A 31 0.858 -19.670 5.664 1.00 25.12 H new ATOM 0 HA CYS A 31 0.137 -17.018 6.199 1.00 54.21 H new ATOM 0 HB2 CYS A 31 2.492 -18.667 6.122 1.00 31.23 H new ATOM 0 HB3 CYS A 31 2.843 -17.185 5.255 1.00 31.23 H new ATOM 488 N GLU A 32 0.694 -17.680 3.072 1.00 2.04 N ATOM 489 CA GLU A 32 0.649 -17.139 1.719 1.00 2.42 C ATOM 490 C GLU A 32 -0.754 -16.648 1.376 1.00 74.32 C ATOM 491 O GLU A 32 -0.931 -15.542 0.866 1.00 43.42 O ATOM 492 CB GLU A 32 1.093 -18.197 0.708 1.00 62.34 C ATOM 493 CG GLU A 32 0.945 -17.757 -0.739 1.00 52.11 C ATOM 494 CD GLU A 32 1.839 -18.539 -1.682 1.00 12.04 C ATOM 495 OE1 GLU A 32 3.074 -18.376 -1.601 1.00 21.04 O ATOM 496 OE2 GLU A 32 1.302 -19.314 -2.500 1.00 62.55 O ATOM 0 H GLU A 32 0.721 -18.699 3.119 1.00 2.04 H new ATOM 0 HA GLU A 32 1.333 -16.292 1.671 1.00 2.42 H new ATOM 0 HB2 GLU A 32 2.136 -18.452 0.896 1.00 62.34 H new ATOM 0 HB3 GLU A 32 0.510 -19.104 0.864 1.00 62.34 H new ATOM 0 HG2 GLU A 32 -0.094 -17.877 -1.047 1.00 52.11 H new ATOM 0 HG3 GLU A 32 1.181 -16.696 -0.818 1.00 52.11 H new ATOM 503 N LYS A 33 -1.751 -17.480 1.658 1.00 30.35 N ATOM 504 CA LYS A 33 -3.140 -17.134 1.381 1.00 1.32 C ATOM 505 C LYS A 33 -3.560 -15.898 2.170 1.00 11.15 C ATOM 506 O LYS A 33 -3.959 -14.887 1.592 1.00 1.34 O ATOM 507 CB LYS A 33 -4.059 -18.308 1.725 1.00 64.30 C ATOM 508 CG LYS A 33 -5.509 -18.081 1.334 1.00 3.23 C ATOM 509 CD LYS A 33 -5.705 -18.192 -0.168 1.00 53.44 C ATOM 510 CE LYS A 33 -5.985 -19.626 -0.590 1.00 35.05 C ATOM 511 NZ LYS A 33 -7.441 -19.940 -0.557 1.00 1.52 N ATOM 0 H LYS A 33 -1.622 -18.400 2.079 1.00 30.35 H new ATOM 0 HA LYS A 33 -3.228 -16.912 0.317 1.00 1.32 H new ATOM 0 HB2 LYS A 33 -3.693 -19.204 1.224 1.00 64.30 H new ATOM 0 HB3 LYS A 33 -4.006 -18.498 2.797 1.00 64.30 H new ATOM 0 HG2 LYS A 33 -6.142 -18.811 1.839 1.00 3.23 H new ATOM 0 HG3 LYS A 33 -5.828 -17.095 1.672 1.00 3.23 H new ATOM 0 HD2 LYS A 33 -6.533 -17.553 -0.476 1.00 53.44 H new ATOM 0 HD3 LYS A 33 -4.814 -17.829 -0.680 1.00 53.44 H new ATOM 0 HE2 LYS A 33 -5.601 -19.790 -1.597 1.00 35.05 H new ATOM 0 HE3 LYS A 33 -5.451 -20.310 0.070 1.00 35.05 H new ATOM 0 HZ1 LYS A 33 -7.590 -20.926 -0.851 1.00 1.52 H new ATOM 0 HZ2 LYS A 33 -7.803 -19.808 0.409 1.00 1.52 H new ATOM 0 HZ3 LYS A 33 -7.948 -19.305 -1.206 1.00 1.52 H new ATOM 525 N ARG A 34 -3.467 -15.986 3.493 1.00 22.12 N ATOM 526 CA ARG A 34 -3.837 -14.875 4.361 1.00 12.21 C ATOM 527 C ARG A 34 -3.128 -13.593 3.936 1.00 44.35 C ATOM 528 O ARG A 34 -3.719 -12.512 3.939 1.00 32.33 O ATOM 529 CB ARG A 34 -3.496 -15.200 5.816 1.00 24.53 C ATOM 530 CG ARG A 34 -4.509 -16.111 6.490 1.00 25.35 C ATOM 531 CD ARG A 34 -4.223 -17.576 6.197 1.00 3.22 C ATOM 532 NE ARG A 34 -5.136 -18.465 6.910 1.00 22.11 N ATOM 533 CZ ARG A 34 -5.107 -18.647 8.226 1.00 62.13 C ATOM 534 NH1 ARG A 34 -4.216 -18.004 8.968 1.00 63.43 N ATOM 535 NH2 ARG A 34 -5.971 -19.473 8.802 1.00 60.14 N ATOM 0 H ARG A 34 -3.138 -16.816 3.987 1.00 22.12 H new ATOM 0 HA ARG A 34 -4.913 -14.722 4.273 1.00 12.21 H new ATOM 0 HB2 ARG A 34 -2.514 -15.672 5.854 1.00 24.53 H new ATOM 0 HB3 ARG A 34 -3.424 -14.270 6.380 1.00 24.53 H new ATOM 0 HG2 ARG A 34 -4.490 -15.944 7.567 1.00 25.35 H new ATOM 0 HG3 ARG A 34 -5.512 -15.859 6.146 1.00 25.35 H new ATOM 0 HD2 ARG A 34 -4.307 -17.754 5.125 1.00 3.22 H new ATOM 0 HD3 ARG A 34 -3.196 -17.808 6.480 1.00 3.22 H new ATOM 0 HE ARG A 34 -5.834 -18.974 6.368 1.00 22.11 H new ATOM 0 HH11 ARG A 34 -3.551 -17.368 8.529 1.00 63.43 H new ATOM 0 HH12 ARG A 34 -4.196 -18.146 9.978 1.00 63.43 H new ATOM 0 HH21 ARG A 34 -6.658 -19.969 8.235 1.00 60.14 H new ATOM 0 HH22 ARG A 34 -5.948 -19.612 9.812 1.00 60.14 H new ATOM 549 N LEU A 35 -1.857 -13.720 3.570 1.00 41.33 N ATOM 550 CA LEU A 35 -1.066 -12.571 3.142 1.00 64.34 C ATOM 551 C LEU A 35 -1.777 -11.803 2.032 1.00 24.21 C ATOM 552 O LEU A 35 -1.866 -10.576 2.072 1.00 44.02 O ATOM 553 CB LEU A 35 0.312 -13.028 2.659 1.00 4.12 C ATOM 554 CG LEU A 35 1.146 -11.980 1.922 1.00 45.14 C ATOM 555 CD1 LEU A 35 1.584 -10.878 2.875 1.00 74.25 C ATOM 556 CD2 LEU A 35 2.355 -12.628 1.262 1.00 2.12 C ATOM 0 H LEU A 35 -1.352 -14.606 3.561 1.00 41.33 H new ATOM 0 HA LEU A 35 -0.943 -11.906 3.997 1.00 64.34 H new ATOM 0 HB2 LEU A 35 0.881 -13.375 3.522 1.00 4.12 H new ATOM 0 HB3 LEU A 35 0.178 -13.886 2.000 1.00 4.12 H new ATOM 0 HG LEU A 35 0.527 -11.534 1.144 1.00 45.14 H new ATOM 0 HD11 LEU A 35 2.176 -10.142 2.332 1.00 74.25 H new ATOM 0 HD12 LEU A 35 0.705 -10.394 3.300 1.00 74.25 H new ATOM 0 HD13 LEU A 35 2.185 -11.308 3.676 1.00 74.25 H new ATOM 0 HD21 LEU A 35 2.937 -11.867 0.742 1.00 2.12 H new ATOM 0 HD22 LEU A 35 2.975 -13.102 2.023 1.00 2.12 H new ATOM 0 HD23 LEU A 35 2.020 -13.380 0.547 1.00 2.12 H new ATOM 568 N ARG A 36 -2.283 -12.534 1.044 1.00 30.13 N ATOM 569 CA ARG A 36 -2.987 -11.922 -0.076 1.00 14.43 C ATOM 570 C ARG A 36 -4.232 -11.180 0.404 1.00 22.55 C ATOM 571 O ARG A 36 -4.497 -10.056 -0.018 1.00 41.40 O ATOM 572 CB ARG A 36 -3.379 -12.986 -1.103 1.00 0.43 C ATOM 573 CG ARG A 36 -2.203 -13.803 -1.611 1.00 60.32 C ATOM 574 CD ARG A 36 -2.667 -15.077 -2.300 1.00 24.53 C ATOM 575 NE ARG A 36 -3.547 -14.799 -3.431 1.00 44.05 N ATOM 576 CZ ARG A 36 -4.264 -15.729 -4.051 1.00 35.54 C ATOM 577 NH1 ARG A 36 -4.207 -16.992 -3.649 1.00 51.22 N ATOM 578 NH2 ARG A 36 -5.042 -15.398 -5.073 1.00 53.12 N ATOM 0 H ARG A 36 -2.218 -13.551 0.997 1.00 30.13 H new ATOM 0 HA ARG A 36 -2.315 -11.204 -0.546 1.00 14.43 H new ATOM 0 HB2 ARG A 36 -4.112 -13.658 -0.656 1.00 0.43 H new ATOM 0 HB3 ARG A 36 -3.866 -12.501 -1.949 1.00 0.43 H new ATOM 0 HG2 ARG A 36 -1.616 -13.204 -2.308 1.00 60.32 H new ATOM 0 HG3 ARG A 36 -1.547 -14.056 -0.778 1.00 60.32 H new ATOM 0 HD2 ARG A 36 -1.799 -15.639 -2.646 1.00 24.53 H new ATOM 0 HD3 ARG A 36 -3.189 -15.708 -1.581 1.00 24.53 H new ATOM 0 HE ARG A 36 -3.615 -13.837 -3.763 1.00 44.05 H new ATOM 0 HH11 ARG A 36 -3.612 -17.250 -2.862 1.00 51.22 H new ATOM 0 HH12 ARG A 36 -4.759 -17.705 -4.127 1.00 51.22 H new ATOM 0 HH21 ARG A 36 -5.090 -14.428 -5.384 1.00 53.12 H new ATOM 0 HH22 ARG A 36 -5.592 -16.114 -5.548 1.00 53.12 H new ATOM 592 N GLU A 37 -4.991 -11.820 1.289 1.00 2.20 N ATOM 593 CA GLU A 37 -6.208 -11.221 1.825 1.00 45.01 C ATOM 594 C GLU A 37 -5.925 -9.836 2.400 1.00 43.03 C ATOM 595 O GLU A 37 -6.732 -8.917 2.260 1.00 74.53 O ATOM 596 CB GLU A 37 -6.812 -12.120 2.905 1.00 21.15 C ATOM 597 CG GLU A 37 -7.149 -13.518 2.415 1.00 31.24 C ATOM 598 CD GLU A 37 -8.178 -14.210 3.289 1.00 64.23 C ATOM 599 OE1 GLU A 37 -9.089 -13.520 3.792 1.00 44.31 O ATOM 600 OE2 GLU A 37 -8.072 -15.441 3.469 1.00 22.22 O ATOM 0 H GLU A 37 -4.785 -12.752 1.649 1.00 2.20 H new ATOM 0 HA GLU A 37 -6.922 -11.117 1.008 1.00 45.01 H new ATOM 0 HB2 GLU A 37 -6.112 -12.195 3.737 1.00 21.15 H new ATOM 0 HB3 GLU A 37 -7.717 -11.652 3.291 1.00 21.15 H new ATOM 0 HG2 GLU A 37 -7.525 -13.460 1.394 1.00 31.24 H new ATOM 0 HG3 GLU A 37 -6.240 -14.118 2.386 1.00 31.24 H new ATOM 607 N ARG A 38 -4.773 -9.695 3.047 1.00 1.53 N ATOM 608 CA ARG A 38 -4.384 -8.423 3.645 1.00 23.12 C ATOM 609 C ARG A 38 -4.371 -7.312 2.599 1.00 3.15 C ATOM 610 O ARG A 38 -5.095 -6.325 2.720 1.00 13.15 O ATOM 611 CB ARG A 38 -3.004 -8.542 4.296 1.00 72.14 C ATOM 612 CG ARG A 38 -2.818 -7.634 5.500 1.00 35.24 C ATOM 613 CD ARG A 38 -2.982 -6.170 5.125 1.00 52.31 C ATOM 614 NE ARG A 38 -2.782 -5.285 6.270 1.00 64.43 N ATOM 615 CZ ARG A 38 -3.690 -5.097 7.221 1.00 45.12 C ATOM 616 NH1 ARG A 38 -4.854 -5.728 7.165 1.00 72.15 N ATOM 617 NH2 ARG A 38 -3.433 -4.276 8.231 1.00 30.13 N ATOM 0 H ARG A 38 -4.093 -10.445 3.171 1.00 1.53 H new ATOM 0 HA ARG A 38 -5.118 -8.170 4.410 1.00 23.12 H new ATOM 0 HB2 ARG A 38 -2.845 -9.576 4.603 1.00 72.14 H new ATOM 0 HB3 ARG A 38 -2.240 -8.308 3.554 1.00 72.14 H new ATOM 0 HG2 ARG A 38 -3.543 -7.897 6.270 1.00 35.24 H new ATOM 0 HG3 ARG A 38 -1.828 -7.792 5.927 1.00 35.24 H new ATOM 0 HD2 ARG A 38 -2.269 -5.915 4.341 1.00 52.31 H new ATOM 0 HD3 ARG A 38 -3.979 -6.011 4.714 1.00 52.31 H new ATOM 0 HE ARG A 38 -1.897 -4.784 6.343 1.00 64.43 H new ATOM 0 HH11 ARG A 38 -5.055 -6.360 6.390 1.00 72.15 H new ATOM 0 HH12 ARG A 38 -5.549 -5.582 7.897 1.00 72.15 H new ATOM 0 HH21 ARG A 38 -2.538 -3.789 8.277 1.00 30.13 H new ATOM 0 HH22 ARG A 38 -4.130 -4.132 8.961 1.00 30.13 H new ATOM 631 N GLU A 39 -3.541 -7.481 1.574 1.00 15.22 N ATOM 632 CA GLU A 39 -3.434 -6.491 0.509 1.00 62.13 C ATOM 633 C GLU A 39 -4.753 -6.360 -0.248 1.00 23.15 C ATOM 634 O GLU A 39 -5.060 -5.307 -0.804 1.00 0.33 O ATOM 635 CB GLU A 39 -2.313 -6.873 -0.461 1.00 11.33 C ATOM 636 CG GLU A 39 -2.560 -8.182 -1.191 1.00 40.14 C ATOM 637 CD GLU A 39 -1.609 -8.390 -2.354 1.00 2.51 C ATOM 638 OE1 GLU A 39 -1.944 -7.960 -3.478 1.00 30.31 O ATOM 639 OE2 GLU A 39 -0.530 -8.981 -2.140 1.00 50.13 O ATOM 0 H GLU A 39 -2.934 -8.293 1.459 1.00 15.22 H new ATOM 0 HA GLU A 39 -3.200 -5.529 0.965 1.00 62.13 H new ATOM 0 HB2 GLU A 39 -2.191 -6.075 -1.194 1.00 11.33 H new ATOM 0 HB3 GLU A 39 -1.376 -6.946 0.091 1.00 11.33 H new ATOM 0 HG2 GLU A 39 -2.457 -9.010 -0.490 1.00 40.14 H new ATOM 0 HG3 GLU A 39 -3.586 -8.201 -1.558 1.00 40.14 H new ATOM 646 N GLY A 40 -5.529 -7.440 -0.264 1.00 1.34 N ATOM 647 CA GLY A 40 -6.805 -7.426 -0.954 1.00 50.44 C ATOM 648 C GLY A 40 -7.894 -6.749 -0.146 1.00 75.40 C ATOM 649 O GLY A 40 -8.131 -7.105 1.009 1.00 52.14 O ATOM 0 H GLY A 40 -5.296 -8.324 0.189 1.00 1.34 H new ATOM 0 HA2 GLY A 40 -6.693 -6.912 -1.909 1.00 50.44 H new ATOM 0 HA3 GLY A 40 -7.105 -8.450 -1.177 1.00 50.44 H new ATOM 653 N ARG A 41 -8.558 -5.771 -0.753 1.00 13.14 N ATOM 654 CA ARG A 41 -9.627 -5.041 -0.080 1.00 64.23 C ATOM 655 C ARG A 41 -10.727 -5.992 0.383 1.00 64.13 C ATOM 656 O ARG A 41 -11.410 -5.731 1.373 1.00 23.42 O ATOM 657 CB ARG A 41 -10.214 -3.980 -1.013 1.00 20.40 C ATOM 658 CG ARG A 41 -10.998 -4.561 -2.179 1.00 4.12 C ATOM 659 CD ARG A 41 -11.235 -3.521 -3.263 1.00 60.51 C ATOM 660 NE ARG A 41 -11.474 -4.135 -4.567 1.00 24.13 N ATOM 661 CZ ARG A 41 -11.608 -3.442 -5.692 1.00 1.32 C ATOM 662 NH1 ARG A 41 -11.527 -2.119 -5.673 1.00 1.54 N ATOM 663 NH2 ARG A 41 -11.823 -4.072 -6.839 1.00 72.23 N ATOM 0 H ARG A 41 -8.375 -5.466 -1.709 1.00 13.14 H new ATOM 0 HA ARG A 41 -9.203 -4.550 0.796 1.00 64.23 H new ATOM 0 HB2 ARG A 41 -10.867 -3.324 -0.438 1.00 20.40 H new ATOM 0 HB3 ARG A 41 -9.404 -3.362 -1.402 1.00 20.40 H new ATOM 0 HG2 ARG A 41 -10.455 -5.408 -2.598 1.00 4.12 H new ATOM 0 HG3 ARG A 41 -11.955 -4.941 -1.822 1.00 4.12 H new ATOM 0 HD2 ARG A 41 -12.090 -2.902 -2.991 1.00 60.51 H new ATOM 0 HD3 ARG A 41 -10.371 -2.860 -3.326 1.00 60.51 H new ATOM 0 HE ARG A 41 -11.542 -5.152 -4.616 1.00 24.13 H new ATOM 0 HH11 ARG A 41 -11.361 -1.631 -4.793 1.00 1.54 H new ATOM 0 HH12 ARG A 41 -11.630 -1.589 -6.539 1.00 1.54 H new ATOM 0 HH21 ARG A 41 -11.886 -5.090 -6.858 1.00 72.23 H new ATOM 0 HH22 ARG A 41 -11.926 -3.539 -7.702 1.00 72.23 H new ATOM 677 N ARG A 42 -10.892 -7.094 -0.341 1.00 70.40 N ATOM 678 CA ARG A 42 -11.910 -8.083 -0.006 1.00 2.14 C ATOM 679 C ARG A 42 -11.507 -8.880 1.232 1.00 50.32 C ATOM 680 O ARG A 42 -10.867 -9.925 1.127 1.00 62.24 O ATOM 681 CB ARG A 42 -12.138 -9.031 -1.184 1.00 61.31 C ATOM 682 CG ARG A 42 -13.339 -8.662 -2.039 1.00 61.24 C ATOM 683 CD ARG A 42 -13.145 -9.090 -3.486 1.00 13.22 C ATOM 684 NE ARG A 42 -14.391 -9.552 -4.091 1.00 73.13 N ATOM 685 CZ ARG A 42 -14.940 -10.734 -3.833 1.00 63.11 C ATOM 686 NH1 ARG A 42 -14.355 -11.569 -2.985 1.00 12.43 N ATOM 687 NH2 ARG A 42 -16.075 -11.083 -4.424 1.00 35.23 N ATOM 0 H ARG A 42 -10.334 -7.325 -1.163 1.00 70.40 H new ATOM 0 HA ARG A 42 -12.838 -7.554 0.210 1.00 2.14 H new ATOM 0 HB2 ARG A 42 -11.246 -9.040 -1.810 1.00 61.31 H new ATOM 0 HB3 ARG A 42 -12.271 -10.044 -0.804 1.00 61.31 H new ATOM 0 HG2 ARG A 42 -14.234 -9.136 -1.635 1.00 61.24 H new ATOM 0 HG3 ARG A 42 -13.501 -7.585 -1.995 1.00 61.24 H new ATOM 0 HD2 ARG A 42 -12.751 -8.253 -4.062 1.00 13.22 H new ATOM 0 HD3 ARG A 42 -12.402 -9.886 -3.532 1.00 13.22 H new ATOM 0 HE ARG A 42 -14.866 -8.933 -4.748 1.00 73.13 H new ATOM 0 HH11 ARG A 42 -13.482 -11.304 -2.529 1.00 12.43 H new ATOM 0 HH12 ARG A 42 -14.778 -12.476 -2.788 1.00 12.43 H new ATOM 0 HH21 ARG A 42 -16.527 -10.444 -5.077 1.00 35.23 H new ATOM 0 HH22 ARG A 42 -16.495 -11.991 -4.225 1.00 35.23 H new ATOM 701 N GLU A 43 -11.886 -8.377 2.403 1.00 54.15 N ATOM 702 CA GLU A 43 -11.563 -9.042 3.659 1.00 10.34 C ATOM 703 C GLU A 43 -12.614 -10.092 4.005 1.00 33.34 C ATOM 704 O GLU A 43 -12.316 -11.284 4.073 1.00 23.11 O ATOM 705 CB GLU A 43 -11.458 -8.018 4.791 1.00 1.44 C ATOM 706 CG GLU A 43 -10.690 -8.524 6.001 1.00 52.11 C ATOM 707 CD GLU A 43 -10.086 -7.400 6.821 1.00 74.41 C ATOM 708 OE1 GLU A 43 -9.322 -6.595 6.250 1.00 50.53 O ATOM 709 OE2 GLU A 43 -10.377 -7.327 8.033 1.00 55.11 O ATOM 0 H GLU A 43 -12.416 -7.512 2.507 1.00 54.15 H new ATOM 0 HA GLU A 43 -10.601 -9.541 3.539 1.00 10.34 H new ATOM 0 HB2 GLU A 43 -10.971 -7.119 4.412 1.00 1.44 H new ATOM 0 HB3 GLU A 43 -12.462 -7.730 5.103 1.00 1.44 H new ATOM 0 HG2 GLU A 43 -11.358 -9.110 6.632 1.00 52.11 H new ATOM 0 HG3 GLU A 43 -9.896 -9.193 5.669 1.00 52.11 H new TER 716 GLU A 43