USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 270 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 ARG N :NH3+ -160:sc=-0.000476 (180deg=-0.132) USER MOD Single : A 13 ASN : amide:sc= -3.38! C(o=-3.4!,f=-3.1!) USER MOD Single : A 15 GLN : amide:sc= -0.0695 K(o=-0.069,f=-0.89) USER MOD Single : A 17 GLN : amide:sc= -0.0369 K(o=-0.037,f=-1) USER MOD Single : A 21 ASN : amide:sc= -1.82 K(o=-1.8,f=-0.78) USER MOD Single : A 34 SER OG : rot 180:sc= -0.301 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -9.862 7.914 -0.776 1.00 31.12 N ATOM 2 CA ARG A 1 -8.497 7.691 -0.316 1.00 64.21 C ATOM 3 C ARG A 1 -7.662 7.010 -1.396 1.00 53.53 C ATOM 4 O ARG A 1 -7.548 5.784 -1.426 1.00 62.55 O ATOM 5 CB ARG A 1 -8.497 6.840 0.955 1.00 73.32 C ATOM 6 CG ARG A 1 -9.139 7.529 2.149 1.00 75.41 C ATOM 7 CD ARG A 1 -10.217 6.661 2.778 1.00 15.53 C ATOM 8 NE ARG A 1 -11.349 6.456 1.879 1.00 12.54 N ATOM 9 CZ ARG A 1 -12.263 7.386 1.623 1.00 1.45 C ATOM 10 NH1 ARG A 1 -12.177 8.579 2.194 1.00 23.24 N ATOM 11 NH2 ARG A 1 -13.264 7.123 0.792 1.00 41.15 N ATOM 0 H1 ARG A 1 -10.307 8.654 -0.196 1.00 31.12 H new ATOM 0 H2 ARG A 1 -9.848 8.216 -1.771 1.00 31.12 H new ATOM 0 H3 ARG A 1 -10.406 7.032 -0.689 1.00 31.12 H new ATOM 0 HA ARG A 1 -8.052 8.662 -0.096 1.00 64.21 H new ATOM 0 HB2 ARG A 1 -9.025 5.907 0.758 1.00 73.32 H new ATOM 0 HB3 ARG A 1 -7.469 6.578 1.207 1.00 73.32 H new ATOM 0 HG2 ARG A 1 -8.375 7.759 2.892 1.00 75.41 H new ATOM 0 HG3 ARG A 1 -9.572 8.478 1.833 1.00 75.41 H new ATOM 0 HD2 ARG A 1 -9.791 5.695 3.051 1.00 15.53 H new ATOM 0 HD3 ARG A 1 -10.566 7.127 3.699 1.00 15.53 H new ATOM 0 HE ARG A 1 -11.443 5.549 1.422 1.00 12.54 H new ATOM 0 HH11 ARG A 1 -11.408 8.785 2.832 1.00 23.24 H new ATOM 0 HH12 ARG A 1 -12.880 9.291 1.996 1.00 23.24 H new ATOM 0 HH21 ARG A 1 -13.332 6.207 0.349 1.00 41.15 H new ATOM 0 HH22 ARG A 1 -13.965 7.837 0.596 1.00 41.15 H new ATOM 22 N ARG A 2 -7.084 7.812 -2.284 1.00 21.14 N ATOM 23 CA ARG A 2 -6.261 7.288 -3.367 1.00 52.52 C ATOM 24 C ARG A 2 -5.585 8.420 -4.133 1.00 72.30 C ATOM 25 O ARG A 2 -6.195 9.050 -4.997 1.00 12.33 O ATOM 26 CB ARG A 2 -7.114 6.448 -4.321 1.00 63.10 C ATOM 27 CG ARG A 2 -6.708 4.985 -4.371 1.00 74.24 C ATOM 28 CD ARG A 2 -7.918 4.068 -4.263 1.00 33.35 C ATOM 29 NE ARG A 2 -8.770 4.144 -5.446 1.00 73.42 N ATOM 30 CZ ARG A 2 -9.947 3.535 -5.545 1.00 23.12 C ATOM 31 NH1 ARG A 2 -10.408 2.810 -4.535 1.00 3.21 N ATOM 32 NH2 ARG A 2 -10.664 3.650 -6.655 1.00 42.30 N ATOM 0 H ARG A 2 -7.171 8.828 -2.275 1.00 21.14 H new ATOM 0 HA ARG A 2 -5.487 6.657 -2.930 1.00 52.52 H new ATOM 0 HB2 ARG A 2 -8.159 6.516 -4.017 1.00 63.10 H new ATOM 0 HB3 ARG A 2 -7.045 6.870 -5.324 1.00 63.10 H new ATOM 0 HG2 ARG A 2 -6.180 4.784 -5.303 1.00 74.24 H new ATOM 0 HG3 ARG A 2 -6.014 4.771 -3.559 1.00 74.24 H new ATOM 0 HD2 ARG A 2 -7.583 3.040 -4.123 1.00 33.35 H new ATOM 0 HD3 ARG A 2 -8.499 4.336 -3.380 1.00 33.35 H new ATOM 0 HE ARG A 2 -8.444 4.695 -6.240 1.00 73.42 H new ATOM 0 HH11 ARG A 2 -9.859 2.719 -3.680 1.00 3.21 H new ATOM 0 HH12 ARG A 2 -11.312 2.343 -4.613 1.00 3.21 H new ATOM 0 HH21 ARG A 2 -10.312 4.206 -7.434 1.00 42.30 H new ATOM 0 HH22 ARG A 2 -11.567 3.182 -6.729 1.00 42.30 H new ATOM 43 N ARG A 3 -4.320 8.673 -3.812 1.00 33.22 N ATOM 44 CA ARG A 3 -3.561 9.730 -4.468 1.00 31.20 C ATOM 45 C ARG A 3 -4.208 11.091 -4.233 1.00 44.11 C ATOM 46 O ARG A 3 -5.026 11.547 -5.032 1.00 45.24 O ATOM 47 CB ARG A 3 -3.459 9.455 -5.970 1.00 61.11 C ATOM 48 CG ARG A 3 -2.909 8.077 -6.301 1.00 53.41 C ATOM 49 CD ARG A 3 -2.141 8.084 -7.614 1.00 1.42 C ATOM 50 NE ARG A 3 -1.934 6.735 -8.134 1.00 11.32 N ATOM 51 CZ ARG A 3 -1.039 6.438 -9.069 1.00 34.21 C ATOM 52 NH1 ARG A 3 -0.270 7.388 -9.582 1.00 22.10 N ATOM 53 NH2 ARG A 3 -0.911 5.186 -9.492 1.00 24.54 N ATOM 0 H ARG A 3 -3.799 8.160 -3.101 1.00 33.22 H new ATOM 0 HA ARG A 3 -2.560 9.744 -4.038 1.00 31.20 H new ATOM 0 HB2 ARG A 3 -4.447 9.560 -6.418 1.00 61.11 H new ATOM 0 HB3 ARG A 3 -2.820 10.211 -6.427 1.00 61.11 H new ATOM 0 HG2 ARG A 3 -2.254 7.743 -5.497 1.00 53.41 H new ATOM 0 HG3 ARG A 3 -3.729 7.362 -6.362 1.00 53.41 H new ATOM 0 HD2 ARG A 3 -2.686 8.676 -8.349 1.00 1.42 H new ATOM 0 HD3 ARG A 3 -1.175 8.568 -7.467 1.00 1.42 H new ATOM 0 HE ARG A 3 -2.508 5.980 -7.759 1.00 11.32 H new ATOM 0 HH11 ARG A 3 -0.365 8.351 -9.259 1.00 22.10 H new ATOM 0 HH12 ARG A 3 0.416 7.156 -10.300 1.00 22.10 H new ATOM 0 HH21 ARG A 3 -1.500 4.452 -9.099 1.00 24.54 H new ATOM 0 HH22 ARG A 3 -0.224 4.958 -10.210 1.00 24.54 H new ATOM 64 N ARG A 4 -3.837 11.733 -3.131 1.00 1.54 N ATOM 65 CA ARG A 4 -4.383 13.041 -2.788 1.00 72.00 C ATOM 66 C ARG A 4 -3.282 14.097 -2.756 1.00 24.04 C ATOM 67 O ARG A 4 -3.417 15.167 -3.352 1.00 35.42 O ATOM 68 CB ARG A 4 -5.088 12.984 -1.432 1.00 1.44 C ATOM 69 CG ARG A 4 -6.349 13.832 -1.365 1.00 33.51 C ATOM 70 CD ARG A 4 -7.304 13.328 -0.293 1.00 34.52 C ATOM 71 NE ARG A 4 -8.619 13.008 -0.840 1.00 41.41 N ATOM 72 CZ ARG A 4 -9.546 13.921 -1.108 1.00 45.22 C ATOM 73 NH1 ARG A 4 -9.300 15.205 -0.883 1.00 42.52 N ATOM 74 NH2 ARG A 4 -10.719 13.552 -1.604 1.00 13.33 N ATOM 0 H ARG A 4 -3.161 11.369 -2.460 1.00 1.54 H new ATOM 0 HA ARG A 4 -5.107 13.317 -3.555 1.00 72.00 H new ATOM 0 HB2 ARG A 4 -5.344 11.948 -1.208 1.00 1.44 H new ATOM 0 HB3 ARG A 4 -4.396 13.315 -0.658 1.00 1.44 H new ATOM 0 HG2 ARG A 4 -6.081 14.868 -1.157 1.00 33.51 H new ATOM 0 HG3 ARG A 4 -6.849 13.820 -2.334 1.00 33.51 H new ATOM 0 HD2 ARG A 4 -6.883 12.441 0.180 1.00 34.52 H new ATOM 0 HD3 ARG A 4 -7.409 14.085 0.484 1.00 34.52 H new ATOM 0 HE ARG A 4 -8.838 12.029 -1.027 1.00 41.41 H new ATOM 0 HH11 ARG A 4 -8.398 15.493 -0.504 1.00 42.52 H new ATOM 0 HH12 ARG A 4 -10.013 15.905 -1.089 1.00 42.52 H new ATOM 0 HH21 ARG A 4 -10.911 12.566 -1.780 1.00 13.33 H new ATOM 0 HH22 ARG A 4 -11.430 14.254 -1.809 1.00 13.33 H new ATOM 85 N ARG A 5 -2.195 13.791 -2.055 1.00 4.31 N ATOM 86 CA ARG A 5 -1.073 14.715 -1.944 1.00 13.33 C ATOM 87 C ARG A 5 0.244 13.957 -1.815 1.00 71.45 C ATOM 88 O ARG A 5 1.201 14.226 -2.543 1.00 2.25 O ATOM 89 CB ARG A 5 -1.262 15.638 -0.739 1.00 1.33 C ATOM 90 CG ARG A 5 -0.195 16.714 -0.622 1.00 44.41 C ATOM 91 CD ARG A 5 -0.570 17.959 -1.412 1.00 1.23 C ATOM 92 NE ARG A 5 -0.324 17.795 -2.842 1.00 52.14 N ATOM 93 CZ ARG A 5 0.879 17.890 -3.396 1.00 61.35 C ATOM 94 NH1 ARG A 5 1.941 18.149 -2.644 1.00 15.23 N ATOM 95 NH2 ARG A 5 1.022 17.729 -4.705 1.00 21.11 N ATOM 0 H ARG A 5 -2.068 12.911 -1.556 1.00 4.31 H new ATOM 0 HA ARG A 5 -1.039 15.317 -2.852 1.00 13.33 H new ATOM 0 HB2 ARG A 5 -2.240 16.114 -0.807 1.00 1.33 H new ATOM 0 HB3 ARG A 5 -1.262 15.038 0.171 1.00 1.33 H new ATOM 0 HG2 ARG A 5 -0.054 16.976 0.427 1.00 44.41 H new ATOM 0 HG3 ARG A 5 0.757 16.325 -0.984 1.00 44.41 H new ATOM 0 HD2 ARG A 5 -1.623 18.188 -1.249 1.00 1.23 H new ATOM 0 HD3 ARG A 5 0.002 18.810 -1.041 1.00 1.23 H new ATOM 0 HE ARG A 5 -1.120 17.597 -3.448 1.00 52.14 H new ATOM 0 HH11 ARG A 5 1.835 18.276 -1.638 1.00 15.23 H new ATOM 0 HH12 ARG A 5 2.864 18.221 -3.072 1.00 15.23 H new ATOM 0 HH21 ARG A 5 0.208 17.532 -5.287 1.00 21.11 H new ATOM 0 HH22 ARG A 5 1.946 17.802 -5.130 1.00 21.11 H new ATOM 106 N ARG A 6 0.286 13.008 -0.885 1.00 23.42 N ATOM 107 CA ARG A 6 1.488 12.212 -0.660 1.00 1.53 C ATOM 108 C ARG A 6 1.209 11.073 0.316 1.00 32.45 C ATOM 109 O ARG A 6 1.652 11.084 1.465 1.00 71.15 O ATOM 110 CB ARG A 6 2.617 13.094 -0.124 1.00 0.15 C ATOM 111 CG ARG A 6 4.005 12.580 -0.466 1.00 5.13 C ATOM 112 CD ARG A 6 4.764 13.566 -1.342 1.00 2.43 C ATOM 113 NE ARG A 6 4.469 13.380 -2.758 1.00 71.44 N ATOM 114 CZ ARG A 6 5.144 13.976 -3.734 1.00 41.34 C ATOM 115 NH1 ARG A 6 6.148 14.794 -3.447 1.00 14.50 N ATOM 116 NH2 ARG A 6 4.815 13.757 -5.001 1.00 35.02 N ATOM 0 H ARG A 6 -0.497 12.772 -0.276 1.00 23.42 H new ATOM 0 HA ARG A 6 1.795 11.783 -1.614 1.00 1.53 H new ATOM 0 HB2 ARG A 6 2.502 14.101 -0.526 1.00 0.15 H new ATOM 0 HB3 ARG A 6 2.524 13.171 0.959 1.00 0.15 H new ATOM 0 HG2 ARG A 6 4.565 12.402 0.452 1.00 5.13 H new ATOM 0 HG3 ARG A 6 3.923 11.623 -0.981 1.00 5.13 H new ATOM 0 HD2 ARG A 6 4.506 14.584 -1.049 1.00 2.43 H new ATOM 0 HD3 ARG A 6 5.835 13.448 -1.176 1.00 2.43 H new ATOM 0 HE ARG A 6 3.702 12.758 -3.013 1.00 71.44 H new ATOM 0 HH11 ARG A 6 6.403 14.967 -2.475 1.00 14.50 H new ATOM 0 HH12 ARG A 6 6.665 15.250 -4.199 1.00 14.50 H new ATOM 0 HH21 ARG A 6 4.043 13.130 -5.226 1.00 35.02 H new ATOM 0 HH22 ARG A 6 5.335 14.216 -5.749 1.00 35.02 H new ATOM 127 N PRO A 7 0.456 10.066 -0.149 1.00 34.13 N ATOM 128 CA PRO A 7 0.102 8.899 0.667 1.00 40.53 C ATOM 129 C PRO A 7 1.302 8.003 0.949 1.00 61.13 C ATOM 130 O PRO A 7 2.379 8.167 0.375 1.00 4.11 O ATOM 131 CB PRO A 7 -0.926 8.163 -0.196 1.00 5.14 C ATOM 132 CG PRO A 7 -0.611 8.572 -1.593 1.00 12.53 C ATOM 133 CD PRO A 7 -0.107 9.985 -1.507 1.00 62.55 C ATOM 0 HA PRO A 7 -0.273 9.186 1.649 1.00 40.53 H new ATOM 0 HB2 PRO A 7 -0.846 7.083 -0.072 1.00 5.14 H new ATOM 0 HB3 PRO A 7 -1.944 8.441 0.078 1.00 5.14 H new ATOM 0 HG2 PRO A 7 0.141 7.916 -2.032 1.00 12.53 H new ATOM 0 HG3 PRO A 7 -1.496 8.511 -2.226 1.00 12.53 H new ATOM 0 HD2 PRO A 7 0.647 10.189 -2.267 1.00 62.55 H new ATOM 0 HD3 PRO A 7 -0.910 10.707 -1.652 1.00 62.55 H new ATOM 138 N PRO A 8 1.115 7.029 1.853 1.00 45.43 N ATOM 139 CA PRO A 8 2.171 6.087 2.230 1.00 10.14 C ATOM 140 C PRO A 8 2.508 5.112 1.106 1.00 13.33 C ATOM 141 O PRO A 8 3.674 4.921 0.765 1.00 25.12 O ATOM 142 CB PRO A 8 1.570 5.340 3.424 1.00 32.30 C ATOM 143 CG PRO A 8 0.096 5.444 3.233 1.00 51.03 C ATOM 144 CD PRO A 8 -0.142 6.775 2.575 1.00 14.14 C ATOM 0 HA PRO A 8 3.109 6.595 2.455 1.00 10.14 H new ATOM 0 HB2 PRO A 8 1.894 4.300 3.444 1.00 32.30 H new ATOM 0 HB3 PRO A 8 1.879 5.788 4.368 1.00 32.30 H new ATOM 0 HG2 PRO A 8 -0.276 4.629 2.612 1.00 51.03 H new ATOM 0 HG3 PRO A 8 -0.427 5.381 4.187 1.00 51.03 H new ATOM 0 HD2 PRO A 8 -0.995 6.741 1.897 1.00 14.14 H new ATOM 0 HD3 PRO A 8 -0.349 7.554 3.308 1.00 14.14 H new ATOM 149 N CYS A 9 1.477 4.499 0.534 1.00 12.14 N ATOM 150 CA CYS A 9 1.663 3.544 -0.552 1.00 1.42 C ATOM 151 C CYS A 9 2.463 4.166 -1.693 1.00 3.04 C ATOM 152 O CYS A 9 3.552 3.699 -2.027 1.00 12.34 O ATOM 153 CB CYS A 9 0.307 3.060 -1.071 1.00 12.12 C ATOM 154 SG CYS A 9 0.257 1.285 -1.481 1.00 65.45 S ATOM 0 H CYS A 9 0.505 4.646 0.804 1.00 12.14 H new ATOM 0 HA CYS A 9 2.221 2.693 -0.162 1.00 1.42 H new ATOM 0 HB2 CYS A 9 -0.454 3.270 -0.319 1.00 12.12 H new ATOM 0 HB3 CYS A 9 0.044 3.635 -1.959 1.00 12.12 H new ATOM 158 N GLU A 10 1.915 5.222 -2.286 1.00 22.24 N ATOM 159 CA GLU A 10 2.578 5.907 -3.388 1.00 73.31 C ATOM 160 C GLU A 10 3.972 6.374 -2.980 1.00 41.30 C ATOM 161 O GLU A 10 4.910 6.334 -3.776 1.00 60.05 O ATOM 162 CB GLU A 10 1.742 7.103 -3.851 1.00 62.03 C ATOM 163 CG GLU A 10 1.868 7.394 -5.337 1.00 73.03 C ATOM 164 CD GLU A 10 2.403 8.785 -5.617 1.00 12.13 C ATOM 165 OE1 GLU A 10 3.528 9.088 -5.168 1.00 31.10 O ATOM 166 OE2 GLU A 10 1.696 9.570 -6.282 1.00 45.12 O ATOM 0 H GLU A 10 1.014 5.621 -2.022 1.00 22.24 H new ATOM 0 HA GLU A 10 2.678 5.201 -4.213 1.00 73.31 H new ATOM 0 HB2 GLU A 10 0.695 6.917 -3.613 1.00 62.03 H new ATOM 0 HB3 GLU A 10 2.045 7.987 -3.289 1.00 62.03 H new ATOM 0 HG2 GLU A 10 2.529 6.656 -5.793 1.00 73.03 H new ATOM 0 HG3 GLU A 10 0.892 7.283 -5.809 1.00 73.03 H new ATOM 171 N ASP A 11 4.100 6.816 -1.734 1.00 12.40 N ATOM 172 CA ASP A 11 5.379 7.292 -1.218 1.00 13.25 C ATOM 173 C ASP A 11 6.464 6.236 -1.404 1.00 63.53 C ATOM 174 O ASP A 11 7.498 6.497 -2.022 1.00 54.00 O ATOM 175 CB ASP A 11 5.252 7.655 0.262 1.00 60.12 C ATOM 176 CG ASP A 11 5.056 9.142 0.479 1.00 44.23 C ATOM 177 OD1 ASP A 11 5.622 9.934 -0.302 1.00 45.11 O ATOM 178 OD2 ASP A 11 4.335 9.515 1.429 1.00 75.32 O ATOM 0 H ASP A 11 3.334 6.855 -1.062 1.00 12.40 H new ATOM 0 HA ASP A 11 5.662 8.182 -1.779 1.00 13.25 H new ATOM 0 HB2 ASP A 11 4.411 7.114 0.695 1.00 60.12 H new ATOM 0 HB3 ASP A 11 6.147 7.329 0.791 1.00 60.12 H new ATOM 182 N VAL A 12 6.224 5.046 -0.866 1.00 33.30 N ATOM 183 CA VAL A 12 7.182 3.951 -0.973 1.00 50.23 C ATOM 184 C VAL A 12 6.907 3.099 -2.208 1.00 44.01 C ATOM 185 O VAL A 12 7.442 2.001 -2.348 1.00 33.42 O ATOM 186 CB VAL A 12 7.146 3.051 0.276 1.00 14.01 C ATOM 187 CG1 VAL A 12 7.419 3.865 1.530 1.00 24.31 C ATOM 188 CG2 VAL A 12 5.809 2.333 0.376 1.00 31.55 C ATOM 0 H VAL A 12 5.374 4.814 -0.351 1.00 33.30 H new ATOM 0 HA VAL A 12 8.171 4.402 -1.059 1.00 50.23 H new ATOM 0 HB VAL A 12 7.930 2.300 0.183 1.00 14.01 H new ATOM 0 HG11 VAL A 12 7.389 3.211 2.402 1.00 24.31 H new ATOM 0 HG12 VAL A 12 8.403 4.327 1.457 1.00 24.31 H new ATOM 0 HG13 VAL A 12 6.660 4.641 1.632 1.00 24.31 H new ATOM 0 HG21 VAL A 12 5.801 1.701 1.264 1.00 31.55 H new ATOM 0 HG22 VAL A 12 5.006 3.067 0.445 1.00 31.55 H new ATOM 0 HG23 VAL A 12 5.661 1.715 -0.510 1.00 31.55 H new ATOM 198 N ASN A 13 6.071 3.615 -3.102 1.00 44.13 N ATOM 199 CA ASN A 13 5.725 2.903 -4.326 1.00 72.12 C ATOM 200 C ASN A 13 5.544 1.412 -4.055 1.00 61.11 C ATOM 201 O ASN A 13 6.443 0.611 -4.304 1.00 63.35 O ATOM 202 CB ASN A 13 6.809 3.112 -5.387 1.00 4.45 C ATOM 203 CG ASN A 13 8.201 2.839 -4.850 1.00 51.02 C ATOM 204 OD1 ASN A 13 8.701 1.717 -4.932 1.00 73.21 O ATOM 205 ND2 ASN A 13 8.836 3.867 -4.300 1.00 53.34 N ATOM 0 H ASN A 13 5.620 4.524 -3.002 1.00 44.13 H new ATOM 0 HA ASN A 13 4.782 3.305 -4.696 1.00 72.12 H new ATOM 0 HB2 ASN A 13 6.615 2.456 -6.236 1.00 4.45 H new ATOM 0 HB3 ASN A 13 6.759 4.136 -5.757 1.00 4.45 H new ATOM 0 HD21 ASN A 13 9.776 3.744 -3.924 1.00 53.34 H new ATOM 0 HD22 ASN A 13 8.384 4.780 -4.253 1.00 53.34 H new ATOM 211 N GLY A 14 4.373 1.048 -3.543 1.00 44.24 N ATOM 212 CA GLY A 14 4.093 -0.345 -3.248 1.00 20.44 C ATOM 213 C GLY A 14 3.047 -0.936 -4.172 1.00 10.14 C ATOM 214 O GLY A 14 2.676 -0.322 -5.171 1.00 51.24 O ATOM 0 H GLY A 14 3.613 1.693 -3.327 1.00 44.24 H new ATOM 0 HA2 GLY A 14 5.014 -0.923 -3.331 1.00 20.44 H new ATOM 0 HA3 GLY A 14 3.753 -0.433 -2.216 1.00 20.44 H new ATOM 218 N GLN A 15 2.573 -2.133 -3.838 1.00 23.11 N ATOM 219 CA GLN A 15 1.565 -2.807 -4.648 1.00 4.42 C ATOM 220 C GLN A 15 0.295 -3.054 -3.841 1.00 23.45 C ATOM 221 O GLN A 15 0.257 -2.814 -2.633 1.00 13.11 O ATOM 222 CB GLN A 15 2.112 -4.134 -5.179 1.00 41.22 C ATOM 223 CG GLN A 15 2.694 -4.034 -6.579 1.00 71.22 C ATOM 224 CD GLN A 15 1.639 -4.156 -7.661 1.00 43.21 C ATOM 225 OE1 GLN A 15 0.706 -4.952 -7.547 1.00 70.30 O ATOM 226 NE2 GLN A 15 1.781 -3.365 -8.718 1.00 73.32 N ATOM 0 H GLN A 15 2.870 -2.655 -3.014 1.00 23.11 H new ATOM 0 HA GLN A 15 1.319 -2.160 -5.490 1.00 4.42 H new ATOM 0 HB2 GLN A 15 2.882 -4.498 -4.499 1.00 41.22 H new ATOM 0 HB3 GLN A 15 1.311 -4.874 -5.179 1.00 41.22 H new ATOM 0 HG2 GLN A 15 3.210 -3.080 -6.686 1.00 71.22 H new ATOM 0 HG3 GLN A 15 3.440 -4.817 -6.715 1.00 71.22 H new ATOM 0 HE21 GLN A 15 2.570 -2.720 -8.770 1.00 73.32 H new ATOM 0 HE22 GLN A 15 1.101 -3.402 -9.478 1.00 73.32 H new ATOM 233 N CYS A 16 -0.745 -3.533 -4.515 1.00 62.31 N ATOM 234 CA CYS A 16 -2.017 -3.812 -3.864 1.00 11.24 C ATOM 235 C CYS A 16 -2.336 -5.304 -3.904 1.00 42.32 C ATOM 236 O CYS A 16 -3.012 -5.778 -4.817 1.00 60.01 O ATOM 237 CB CYS A 16 -3.143 -3.020 -4.534 1.00 1.45 C ATOM 238 SG CYS A 16 -3.022 -1.218 -4.306 1.00 42.40 S ATOM 0 H CYS A 16 -0.730 -3.736 -5.514 1.00 62.31 H new ATOM 0 HA CYS A 16 -1.936 -3.505 -2.821 1.00 11.24 H new ATOM 0 HB2 CYS A 16 -3.143 -3.241 -5.601 1.00 1.45 H new ATOM 0 HB3 CYS A 16 -4.099 -3.362 -4.138 1.00 1.45 H new ATOM 242 N GLN A 17 -1.843 -6.035 -2.909 1.00 53.44 N ATOM 243 CA GLN A 17 -2.076 -7.473 -2.833 1.00 51.24 C ATOM 244 C GLN A 17 -2.922 -7.824 -1.614 1.00 20.14 C ATOM 245 O GLN A 17 -3.023 -7.057 -0.657 1.00 51.34 O ATOM 246 CB GLN A 17 -0.743 -8.223 -2.778 1.00 13.32 C ATOM 247 CG GLN A 17 0.431 -7.417 -3.307 1.00 71.15 C ATOM 248 CD GLN A 17 1.589 -8.291 -3.745 1.00 30.14 C ATOM 249 OE1 GLN A 17 1.637 -9.481 -3.431 1.00 35.53 O ATOM 250 NE2 GLN A 17 2.533 -7.705 -4.472 1.00 55.21 N ATOM 0 H GLN A 17 -1.281 -5.657 -2.146 1.00 53.44 H new ATOM 0 HA GLN A 17 -2.620 -7.776 -3.728 1.00 51.24 H new ATOM 0 HB2 GLN A 17 -0.540 -8.511 -1.746 1.00 13.32 H new ATOM 0 HB3 GLN A 17 -0.830 -9.144 -3.355 1.00 13.32 H new ATOM 0 HG2 GLN A 17 0.100 -6.810 -4.150 1.00 71.15 H new ATOM 0 HG3 GLN A 17 0.772 -6.729 -2.534 1.00 71.15 H new ATOM 0 HE21 GLN A 17 2.454 -6.716 -4.710 1.00 55.21 H new ATOM 0 HE22 GLN A 17 3.338 -8.244 -4.793 1.00 55.21 H new ATOM 257 N PRO A 18 -3.544 -9.012 -1.648 1.00 12.10 N ATOM 258 CA PRO A 18 -4.393 -9.493 -0.553 1.00 40.03 C ATOM 259 C PRO A 18 -3.588 -9.839 0.695 1.00 45.15 C ATOM 260 O PRO A 18 -2.382 -9.599 0.753 1.00 71.24 O ATOM 261 CB PRO A 18 -5.045 -10.749 -1.135 1.00 52.23 C ATOM 262 CG PRO A 18 -4.096 -11.218 -2.183 1.00 74.11 C ATOM 263 CD PRO A 18 -3.468 -9.978 -2.757 1.00 64.31 C ATOM 0 HA PRO A 18 -5.108 -8.737 -0.229 1.00 40.03 H new ATOM 0 HB2 PRO A 18 -5.195 -11.509 -0.368 1.00 52.23 H new ATOM 0 HB3 PRO A 18 -6.024 -10.526 -1.559 1.00 52.23 H new ATOM 0 HG2 PRO A 18 -3.340 -11.878 -1.758 1.00 74.11 H new ATOM 0 HG3 PRO A 18 -4.616 -11.785 -2.955 1.00 74.11 H new ATOM 0 HD2 PRO A 18 -2.438 -10.155 -3.065 1.00 64.31 H new ATOM 0 HD3 PRO A 18 -4.007 -9.624 -3.636 1.00 64.31 H new ATOM 268 N ARG A 19 -4.263 -10.404 1.690 1.00 42.21 N ATOM 269 CA ARG A 19 -3.610 -10.782 2.938 1.00 72.43 C ATOM 270 C ARG A 19 -3.184 -12.247 2.904 1.00 24.23 C ATOM 271 O ARG A 19 -3.483 -13.012 3.821 1.00 33.20 O ATOM 272 CB ARG A 19 -4.547 -10.540 4.122 1.00 43.51 C ATOM 273 CG ARG A 19 -5.889 -11.242 3.993 1.00 41.34 C ATOM 274 CD ARG A 19 -7.044 -10.260 4.101 1.00 23.01 C ATOM 275 NE ARG A 19 -8.288 -10.816 3.577 1.00 23.20 N ATOM 276 CZ ARG A 19 -8.974 -11.780 4.181 1.00 51.52 C ATOM 277 NH1 ARG A 19 -8.540 -12.290 5.324 1.00 35.11 N ATOM 278 NH2 ARG A 19 -10.098 -12.234 3.641 1.00 75.13 N ATOM 0 H ARG A 19 -5.261 -10.610 1.657 1.00 42.21 H new ATOM 0 HA ARG A 19 -2.720 -10.164 3.056 1.00 72.43 H new ATOM 0 HB2 ARG A 19 -4.057 -10.876 5.036 1.00 43.51 H new ATOM 0 HB3 ARG A 19 -4.716 -9.468 4.227 1.00 43.51 H new ATOM 0 HG2 ARG A 19 -5.939 -11.760 3.035 1.00 41.34 H new ATOM 0 HG3 ARG A 19 -5.981 -12.000 4.771 1.00 41.34 H new ATOM 0 HD2 ARG A 19 -7.184 -9.979 5.145 1.00 23.01 H new ATOM 0 HD3 ARG A 19 -6.797 -9.349 3.556 1.00 23.01 H new ATOM 0 HE ARG A 19 -8.650 -10.444 2.699 1.00 23.20 H new ATOM 0 HH11 ARG A 19 -7.677 -11.943 5.742 1.00 35.11 H new ATOM 0 HH12 ARG A 19 -9.069 -13.030 5.786 1.00 35.11 H new ATOM 0 HH21 ARG A 19 -10.436 -11.843 2.762 1.00 75.13 H new ATOM 0 HH22 ARG A 19 -10.624 -12.974 4.105 1.00 75.13 H new ATOM 289 N GLY A 20 -2.481 -12.630 1.843 1.00 21.11 N ATOM 290 CA GLY A 20 -2.024 -14.001 1.710 1.00 2.24 C ATOM 291 C GLY A 20 -0.804 -14.122 0.819 1.00 53.01 C ATOM 292 O GLY A 20 -0.674 -15.084 0.062 1.00 4.33 O ATOM 0 H GLY A 20 -2.220 -12.015 1.072 1.00 21.11 H new ATOM 0 HA2 GLY A 20 -1.790 -14.400 2.697 1.00 2.24 H new ATOM 0 HA3 GLY A 20 -2.830 -14.611 1.302 1.00 2.24 H new ATOM 296 N ASN A 21 0.091 -13.144 0.908 1.00 3.25 N ATOM 297 CA ASN A 21 1.306 -13.145 0.101 1.00 0.04 C ATOM 298 C ASN A 21 2.544 -13.027 0.984 1.00 24.33 C ATOM 299 O ASN A 21 2.522 -12.410 2.050 1.00 52.11 O ATOM 300 CB ASN A 21 1.274 -11.994 -0.907 1.00 34.22 C ATOM 301 CG ASN A 21 0.268 -10.924 -0.532 1.00 3.14 C ATOM 302 OD1 ASN A 21 0.481 -10.158 0.408 1.00 41.33 O ATOM 303 ND2 ASN A 21 -0.837 -10.867 -1.266 1.00 52.31 N ATOM 0 H ASN A 21 -0.002 -12.341 1.530 1.00 3.25 H new ATOM 0 HA ASN A 21 1.354 -14.091 -0.439 1.00 0.04 H new ATOM 0 HB2 ASN A 21 2.266 -11.548 -0.976 1.00 34.22 H new ATOM 0 HB3 ASN A 21 1.032 -12.386 -1.895 1.00 34.22 H new ATOM 0 HD21 ASN A 21 -1.551 -10.168 -1.060 1.00 52.31 H new ATOM 0 HD22 ASN A 21 -0.972 -11.522 -2.036 1.00 52.31 H new ATOM 309 N PRO A 22 3.652 -13.632 0.532 1.00 31.42 N ATOM 310 CA PRO A 22 4.923 -13.608 1.264 1.00 51.40 C ATOM 311 C PRO A 22 5.563 -12.224 1.271 1.00 44.32 C ATOM 312 O PRO A 22 6.534 -11.982 1.988 1.00 52.32 O ATOM 313 CB PRO A 22 5.797 -14.599 0.491 1.00 43.24 C ATOM 314 CG PRO A 22 5.231 -14.606 -0.888 1.00 30.45 C ATOM 315 CD PRO A 22 3.752 -14.385 -0.730 1.00 22.32 C ATOM 0 HA PRO A 22 4.792 -13.865 2.315 1.00 51.40 H new ATOM 0 HB2 PRO A 22 6.842 -14.288 0.489 1.00 43.24 H new ATOM 0 HB3 PRO A 22 5.761 -15.592 0.939 1.00 43.24 H new ATOM 0 HG2 PRO A 22 5.680 -13.822 -1.498 1.00 30.45 H new ATOM 0 HG3 PRO A 22 5.433 -15.553 -1.388 1.00 30.45 H new ATOM 0 HD2 PRO A 22 3.338 -13.823 -1.567 1.00 22.32 H new ATOM 0 HD3 PRO A 22 3.208 -15.328 -0.679 1.00 22.32 H new ATOM 320 N CYS A 23 5.013 -11.320 0.467 1.00 1.24 N ATOM 321 CA CYS A 23 5.530 -9.959 0.380 1.00 24.33 C ATOM 322 C CYS A 23 5.455 -9.261 1.734 1.00 13.32 C ATOM 323 O CYS A 23 5.195 -9.895 2.758 1.00 23.23 O ATOM 324 CB CYS A 23 4.746 -9.159 -0.664 1.00 4.13 C ATOM 325 SG CYS A 23 3.108 -8.603 -0.094 1.00 42.21 S ATOM 0 H CYS A 23 4.210 -11.505 -0.133 1.00 1.24 H new ATOM 0 HA CYS A 23 6.576 -10.013 0.077 1.00 24.33 H new ATOM 0 HB2 CYS A 23 5.333 -8.288 -0.955 1.00 4.13 H new ATOM 0 HB3 CYS A 23 4.620 -9.772 -1.557 1.00 4.13 H new ATOM 329 N LEU A 24 5.684 -7.953 1.733 1.00 44.22 N ATOM 330 CA LEU A 24 5.642 -7.167 2.961 1.00 43.22 C ATOM 331 C LEU A 24 4.313 -6.429 3.090 1.00 64.24 C ATOM 332 O LEU A 24 3.555 -6.324 2.127 1.00 43.20 O ATOM 333 CB LEU A 24 6.799 -6.166 2.989 1.00 63.43 C ATOM 334 CG LEU A 24 7.835 -6.371 4.096 1.00 64.24 C ATOM 335 CD1 LEU A 24 8.871 -5.257 4.067 1.00 25.21 C ATOM 336 CD2 LEU A 24 7.157 -6.434 5.456 1.00 35.10 C ATOM 0 H LEU A 24 5.901 -7.414 0.895 1.00 44.22 H new ATOM 0 HA LEU A 24 5.740 -7.851 3.804 1.00 43.22 H new ATOM 0 HB2 LEU A 24 7.311 -6.205 2.027 1.00 63.43 H new ATOM 0 HB3 LEU A 24 6.384 -5.163 3.088 1.00 63.43 H new ATOM 0 HG LEU A 24 8.343 -7.319 3.922 1.00 64.24 H new ATOM 0 HD11 LEU A 24 9.601 -5.418 4.861 1.00 25.21 H new ATOM 0 HD12 LEU A 24 9.378 -5.257 3.102 1.00 25.21 H new ATOM 0 HD13 LEU A 24 8.377 -4.297 4.217 1.00 25.21 H new ATOM 0 HD21 LEU A 24 7.909 -6.580 6.231 1.00 35.10 H new ATOM 0 HD22 LEU A 24 6.623 -5.502 5.640 1.00 35.10 H new ATOM 0 HD23 LEU A 24 6.452 -7.265 5.473 1.00 35.10 H new ATOM 347 N ARG A 25 4.041 -5.916 4.286 1.00 61.34 N ATOM 348 CA ARG A 25 2.805 -5.187 4.541 1.00 13.00 C ATOM 349 C ARG A 25 3.096 -3.732 4.899 1.00 13.14 C ATOM 350 O ARG A 25 4.097 -3.431 5.552 1.00 11.42 O ATOM 351 CB ARG A 25 2.017 -5.854 5.669 1.00 30.04 C ATOM 352 CG ARG A 25 0.757 -6.561 5.198 1.00 51.13 C ATOM 353 CD ARG A 25 1.040 -8.003 4.806 1.00 44.00 C ATOM 354 NE ARG A 25 0.380 -8.952 5.698 1.00 12.22 N ATOM 355 CZ ARG A 25 0.634 -10.255 5.703 1.00 50.22 C ATOM 356 NH1 ARG A 25 1.532 -10.762 4.868 1.00 3.24 N ATOM 357 NH2 ARG A 25 -0.008 -11.055 6.545 1.00 31.24 N ATOM 0 H ARG A 25 4.660 -5.992 5.093 1.00 61.34 H new ATOM 0 HA ARG A 25 2.207 -5.206 3.630 1.00 13.00 H new ATOM 0 HB2 ARG A 25 2.661 -6.575 6.173 1.00 30.04 H new ATOM 0 HB3 ARG A 25 1.745 -5.099 6.407 1.00 30.04 H new ATOM 0 HG2 ARG A 25 0.008 -6.538 5.990 1.00 51.13 H new ATOM 0 HG3 ARG A 25 0.336 -6.027 4.346 1.00 51.13 H new ATOM 0 HD2 ARG A 25 0.704 -8.173 3.783 1.00 44.00 H new ATOM 0 HD3 ARG A 25 2.116 -8.179 4.822 1.00 44.00 H new ATOM 0 HE ARG A 25 -0.315 -8.594 6.354 1.00 12.22 H new ATOM 0 HH11 ARG A 25 2.029 -10.150 4.220 1.00 3.24 H new ATOM 0 HH12 ARG A 25 1.725 -11.763 4.874 1.00 3.24 H new ATOM 0 HH21 ARG A 25 -0.698 -10.669 7.190 1.00 31.24 H new ATOM 0 HH22 ARG A 25 0.188 -12.056 6.548 1.00 31.24 H new ATOM 368 N LEU A 26 2.217 -2.835 4.470 1.00 55.32 N ATOM 369 CA LEU A 26 2.378 -1.412 4.746 1.00 42.03 C ATOM 370 C LEU A 26 1.146 -0.848 5.446 1.00 33.51 C ATOM 371 O LEU A 26 1.165 -0.599 6.651 1.00 2.10 O ATOM 372 CB LEU A 26 2.634 -0.647 3.445 1.00 5.24 C ATOM 373 CG LEU A 26 4.091 -0.567 2.990 1.00 74.43 C ATOM 374 CD1 LEU A 26 4.210 -0.918 1.515 1.00 55.32 C ATOM 375 CD2 LEU A 26 4.659 0.820 3.258 1.00 53.04 C ATOM 0 H LEU A 26 1.384 -3.068 3.929 1.00 55.32 H new ATOM 0 HA LEU A 26 3.235 -1.291 5.408 1.00 42.03 H new ATOM 0 HB2 LEU A 26 2.051 -1.115 2.651 1.00 5.24 H new ATOM 0 HB3 LEU A 26 2.255 0.368 3.563 1.00 5.24 H new ATOM 0 HG LEU A 26 4.670 -1.291 3.563 1.00 74.43 H new ATOM 0 HD11 LEU A 26 5.254 -0.856 1.209 1.00 55.32 H new ATOM 0 HD12 LEU A 26 3.844 -1.932 1.352 1.00 55.32 H new ATOM 0 HD13 LEU A 26 3.617 -0.219 0.926 1.00 55.32 H new ATOM 0 HD21 LEU A 26 5.697 0.858 2.928 1.00 53.04 H new ATOM 0 HD22 LEU A 26 4.077 1.563 2.713 1.00 53.04 H new ATOM 0 HD23 LEU A 26 4.610 1.033 4.326 1.00 53.04 H new ATOM 386 N ARG A 27 0.076 -0.655 4.683 1.00 42.12 N ATOM 387 CA ARG A 27 -1.167 -0.122 5.231 1.00 23.45 C ATOM 388 C ARG A 27 -2.350 -0.470 4.334 1.00 73.32 C ATOM 389 O ARG A 27 -2.207 -1.209 3.360 1.00 12.13 O ATOM 390 CB ARG A 27 -1.068 1.396 5.394 1.00 23.44 C ATOM 391 CG ARG A 27 -0.418 1.827 6.700 1.00 33.21 C ATOM 392 CD ARG A 27 1.013 2.293 6.484 1.00 34.43 C ATOM 393 NE ARG A 27 1.808 2.205 7.705 1.00 3.24 N ATOM 394 CZ ARG A 27 1.732 3.087 8.696 1.00 14.23 C ATOM 395 NH1 ARG A 27 0.901 4.117 8.609 1.00 52.05 N ATOM 396 NH2 ARG A 27 2.488 2.941 9.777 1.00 75.20 N ATOM 0 H ARG A 27 0.044 -0.859 3.684 1.00 42.12 H new ATOM 0 HA ARG A 27 -1.327 -0.577 6.209 1.00 23.45 H new ATOM 0 HB2 ARG A 27 -0.497 1.806 4.561 1.00 23.44 H new ATOM 0 HB3 ARG A 27 -2.068 1.825 5.337 1.00 23.44 H new ATOM 0 HG2 ARG A 27 -1.000 2.632 7.149 1.00 33.21 H new ATOM 0 HG3 ARG A 27 -0.428 0.995 7.404 1.00 33.21 H new ATOM 0 HD2 ARG A 27 1.477 1.688 5.705 1.00 34.43 H new ATOM 0 HD3 ARG A 27 1.009 3.323 6.128 1.00 34.43 H new ATOM 0 HE ARG A 27 2.457 1.424 7.803 1.00 3.24 H new ATOM 0 HH11 ARG A 27 0.318 4.234 7.780 1.00 52.05 H new ATOM 0 HH12 ARG A 27 0.845 4.793 9.371 1.00 52.05 H new ATOM 0 HH21 ARG A 27 3.129 2.151 9.848 1.00 75.20 H new ATOM 0 HH22 ARG A 27 2.428 3.619 10.537 1.00 75.20 H new ATOM 407 N GLY A 28 -3.519 0.065 4.670 1.00 0.33 N ATOM 408 CA GLY A 28 -4.711 -0.202 3.886 1.00 35.04 C ATOM 409 C GLY A 28 -4.903 0.799 2.764 1.00 54.11 C ATOM 410 O GLY A 28 -6.028 1.048 2.331 1.00 74.01 O ATOM 0 H GLY A 28 -3.662 0.679 5.472 1.00 0.33 H new ATOM 0 HA2 GLY A 28 -4.649 -1.206 3.466 1.00 35.04 H new ATOM 0 HA3 GLY A 28 -5.584 -0.183 4.539 1.00 35.04 H new ATOM 414 N ALA A 29 -3.803 1.377 2.294 1.00 73.42 N ATOM 415 CA ALA A 29 -3.855 2.355 1.215 1.00 22.10 C ATOM 416 C ALA A 29 -4.057 1.675 -0.135 1.00 3.24 C ATOM 417 O ALA A 29 -3.233 1.813 -1.040 1.00 4.03 O ATOM 418 CB ALA A 29 -2.586 3.195 1.202 1.00 70.44 C ATOM 0 H ALA A 29 -2.864 1.185 2.644 1.00 73.42 H new ATOM 0 HA ALA A 29 -4.708 3.009 1.393 1.00 22.10 H new ATOM 0 HB1 ALA A 29 -2.639 3.921 0.391 1.00 70.44 H new ATOM 0 HB2 ALA A 29 -2.487 3.719 2.153 1.00 70.44 H new ATOM 0 HB3 ALA A 29 -1.722 2.547 1.053 1.00 70.44 H new ATOM 424 N CYS A 30 -5.156 0.941 -0.264 1.00 10.43 N ATOM 425 CA CYS A 30 -5.466 0.238 -1.503 1.00 64.42 C ATOM 426 C CYS A 30 -6.967 -0.012 -1.625 1.00 73.14 C ATOM 427 O CYS A 30 -7.717 0.074 -0.653 1.00 30.23 O ATOM 428 CB CYS A 30 -4.710 -1.090 -1.563 1.00 41.34 C ATOM 429 SG CYS A 30 -3.075 -0.979 -2.359 1.00 42.45 S ATOM 0 H CYS A 30 -5.848 0.817 0.475 1.00 10.43 H new ATOM 0 HA CYS A 30 -5.151 0.865 -2.337 1.00 64.42 H new ATOM 0 HB2 CYS A 30 -4.584 -1.470 -0.549 1.00 41.34 H new ATOM 0 HB3 CYS A 30 -5.317 -1.817 -2.103 1.00 41.34 H new ATOM 433 N PRO A 31 -7.416 -0.330 -2.849 1.00 42.03 N ATOM 434 CA PRO A 31 -8.828 -0.600 -3.129 1.00 1.23 C ATOM 435 C PRO A 31 -9.302 -1.911 -2.507 1.00 61.15 C ATOM 436 O PRO A 31 -8.496 -2.789 -2.201 1.00 62.24 O ATOM 437 CB PRO A 31 -8.879 -0.684 -4.656 1.00 45.24 C ATOM 438 CG PRO A 31 -7.500 -1.080 -5.060 1.00 1.44 C ATOM 439 CD PRO A 31 -6.577 -0.449 -4.053 1.00 71.12 C ATOM 0 HA PRO A 31 -9.480 0.166 -2.709 1.00 1.23 H new ATOM 0 HB2 PRO A 31 -9.615 -1.417 -4.988 1.00 45.24 H new ATOM 0 HB3 PRO A 31 -9.161 0.273 -5.096 1.00 45.24 H new ATOM 0 HG2 PRO A 31 -7.391 -2.164 -5.064 1.00 1.44 H new ATOM 0 HG3 PRO A 31 -7.274 -0.733 -6.068 1.00 1.44 H new ATOM 0 HD2 PRO A 31 -5.698 -1.067 -3.871 1.00 71.12 H new ATOM 0 HD3 PRO A 31 -6.218 0.523 -4.391 1.00 71.12 H new ATOM 444 N ARG A 32 -10.613 -2.034 -2.326 1.00 23.31 N ATOM 445 CA ARG A 32 -11.192 -3.237 -1.742 1.00 12.32 C ATOM 446 C ARG A 32 -10.679 -4.487 -2.450 1.00 74.22 C ATOM 447 O ARG A 32 -10.477 -4.486 -3.664 1.00 23.44 O ATOM 448 CB ARG A 32 -12.719 -3.183 -1.821 1.00 54.32 C ATOM 449 CG ARG A 32 -13.308 -1.872 -1.327 1.00 34.34 C ATOM 450 CD ARG A 32 -13.711 -0.971 -2.484 1.00 15.41 C ATOM 451 NE ARG A 32 -14.863 -0.135 -2.154 1.00 32.53 N ATOM 452 CZ ARG A 32 -16.117 -0.571 -2.176 1.00 44.11 C ATOM 453 NH1 ARG A 32 -16.381 -1.825 -2.512 1.00 31.41 N ATOM 454 NH2 ARG A 32 -17.110 0.250 -1.861 1.00 5.42 N ATOM 0 H ARG A 32 -11.293 -1.316 -2.575 1.00 23.31 H new ATOM 0 HA ARG A 32 -10.890 -3.284 -0.696 1.00 12.32 H new ATOM 0 HB2 ARG A 32 -13.027 -3.343 -2.854 1.00 54.32 H new ATOM 0 HB3 ARG A 32 -13.134 -4.002 -1.234 1.00 54.32 H new ATOM 0 HG2 ARG A 32 -14.178 -2.075 -0.703 1.00 34.34 H new ATOM 0 HG3 ARG A 32 -12.579 -1.358 -0.701 1.00 34.34 H new ATOM 0 HD2 ARG A 32 -12.869 -0.335 -2.758 1.00 15.41 H new ATOM 0 HD3 ARG A 32 -13.945 -1.583 -3.355 1.00 15.41 H new ATOM 0 HE ARG A 32 -14.695 0.836 -1.892 1.00 32.53 H new ATOM 0 HH11 ARG A 32 -15.620 -2.459 -2.755 1.00 31.41 H new ATOM 0 HH12 ARG A 32 -17.345 -2.157 -2.528 1.00 31.41 H new ATOM 0 HH21 ARG A 32 -16.910 1.216 -1.602 1.00 5.42 H new ATOM 0 HH22 ARG A 32 -18.073 -0.085 -1.878 1.00 5.42 H new ATOM 465 N GLY A 33 -10.472 -5.553 -1.683 1.00 32.32 N ATOM 466 CA GLY A 33 -9.983 -6.794 -2.253 1.00 55.15 C ATOM 467 C GLY A 33 -8.470 -6.853 -2.308 1.00 2.31 C ATOM 468 O GLY A 33 -7.894 -7.879 -2.669 1.00 40.20 O ATOM 0 H GLY A 33 -10.634 -5.579 -0.676 1.00 32.32 H new ATOM 0 HA2 GLY A 33 -10.354 -7.632 -1.663 1.00 55.15 H new ATOM 0 HA3 GLY A 33 -10.384 -6.910 -3.260 1.00 55.15 H new ATOM 472 N SER A 34 -7.825 -5.747 -1.951 1.00 23.21 N ATOM 473 CA SER A 34 -6.368 -5.674 -1.966 1.00 24.14 C ATOM 474 C SER A 34 -5.864 -4.652 -0.951 1.00 50.42 C ATOM 475 O SER A 34 -6.560 -3.689 -0.626 1.00 55.32 O ATOM 476 CB SER A 34 -5.869 -5.310 -3.365 1.00 53.22 C ATOM 477 OG SER A 34 -6.794 -5.716 -4.358 1.00 33.23 O ATOM 0 H SER A 34 -8.287 -4.890 -1.648 1.00 23.21 H new ATOM 0 HA SER A 34 -5.977 -6.654 -1.692 1.00 24.14 H new ATOM 0 HB2 SER A 34 -5.711 -4.233 -3.429 1.00 53.22 H new ATOM 0 HB3 SER A 34 -4.905 -5.785 -3.546 1.00 53.22 H new ATOM 0 HG SER A 34 -6.452 -5.471 -5.243 1.00 33.23 H new ATOM 482 N ARG A 35 -4.651 -4.867 -0.455 1.00 74.25 N ATOM 483 CA ARG A 35 -4.054 -3.966 0.524 1.00 60.02 C ATOM 484 C ARG A 35 -2.644 -3.565 0.103 1.00 44.23 C ATOM 485 O ARG A 35 -1.995 -4.261 -0.679 1.00 52.11 O ATOM 486 CB ARG A 35 -4.018 -4.628 1.902 1.00 32.40 C ATOM 487 CG ARG A 35 -3.108 -5.844 1.970 1.00 73.15 C ATOM 488 CD ARG A 35 -2.739 -6.185 3.406 1.00 44.13 C ATOM 489 NE ARG A 35 -3.820 -6.881 4.098 1.00 20.31 N ATOM 490 CZ ARG A 35 -3.865 -7.038 5.416 1.00 15.22 C ATOM 491 NH1 ARG A 35 -2.897 -6.552 6.180 1.00 34.20 N ATOM 492 NH2 ARG A 35 -4.882 -7.685 5.972 1.00 22.11 N ATOM 0 H ARG A 35 -4.061 -5.658 -0.715 1.00 74.25 H new ATOM 0 HA ARG A 35 -4.668 -3.067 0.577 1.00 60.02 H new ATOM 0 HB2 ARG A 35 -3.688 -3.896 2.639 1.00 32.40 H new ATOM 0 HB3 ARG A 35 -5.029 -4.926 2.179 1.00 32.40 H new ATOM 0 HG2 ARG A 35 -3.605 -6.698 1.508 1.00 73.15 H new ATOM 0 HG3 ARG A 35 -2.201 -5.654 1.396 1.00 73.15 H new ATOM 0 HD2 ARG A 35 -1.844 -6.808 3.412 1.00 44.13 H new ATOM 0 HD3 ARG A 35 -2.494 -5.270 3.945 1.00 44.13 H new ATOM 0 HE ARG A 35 -4.581 -7.267 3.539 1.00 20.31 H new ATOM 0 HH11 ARG A 35 -2.114 -6.055 5.756 1.00 34.20 H new ATOM 0 HH12 ARG A 35 -2.936 -6.675 7.192 1.00 34.20 H new ATOM 0 HH21 ARG A 35 -5.628 -8.061 5.387 1.00 22.11 H new ATOM 0 HH22 ARG A 35 -4.917 -7.806 6.984 1.00 22.11 H new ATOM 503 N CYS A 36 -2.174 -2.436 0.624 1.00 73.12 N ATOM 504 CA CYS A 36 -0.842 -1.939 0.302 1.00 14.13 C ATOM 505 C CYS A 36 0.232 -2.880 0.839 1.00 23.05 C ATOM 506 O CYS A 36 0.342 -3.091 2.048 1.00 45.31 O ATOM 507 CB CYS A 36 -0.645 -0.537 0.881 1.00 61.40 C ATOM 508 SG CYS A 36 0.798 0.349 0.208 1.00 73.03 S ATOM 0 H CYS A 36 -2.697 -1.847 1.272 1.00 73.12 H new ATOM 0 HA CYS A 36 -0.750 -1.892 -0.783 1.00 14.13 H new ATOM 0 HB2 CYS A 36 -1.542 0.053 0.690 1.00 61.40 H new ATOM 0 HB3 CYS A 36 -0.539 -0.614 1.963 1.00 61.40 H new ATOM 512 N CYS A 37 1.025 -3.443 -0.067 1.00 43.22 N ATOM 513 CA CYS A 37 2.091 -4.362 0.314 1.00 64.14 C ATOM 514 C CYS A 37 3.415 -3.952 -0.323 1.00 62.03 C ATOM 515 O CYS A 37 3.451 -3.499 -1.468 1.00 42.51 O ATOM 516 CB CYS A 37 1.734 -5.791 -0.100 1.00 65.50 C ATOM 517 SG CYS A 37 3.080 -6.676 -0.949 1.00 10.34 S ATOM 0 H CYS A 37 0.949 -3.279 -1.071 1.00 43.22 H new ATOM 0 HA CYS A 37 2.201 -4.322 1.398 1.00 64.14 H new ATOM 0 HB2 CYS A 37 1.446 -6.354 0.788 1.00 65.50 H new ATOM 0 HB3 CYS A 37 0.863 -5.762 -0.755 1.00 65.50 H new ATOM 521 N MET A 38 4.502 -4.114 0.425 1.00 44.50 N ATOM 522 CA MET A 38 5.829 -3.761 -0.067 1.00 52.24 C ATOM 523 C MET A 38 6.350 -4.823 -1.031 1.00 45.52 C ATOM 524 O MET A 38 6.283 -6.024 -0.765 1.00 3.45 O ATOM 525 CB MET A 38 6.801 -3.592 1.101 1.00 12.12 C ATOM 526 CG MET A 38 7.680 -2.359 0.987 1.00 3.32 C ATOM 527 SD MET A 38 9.299 -2.721 0.281 1.00 72.31 S ATOM 528 CE MET A 38 9.946 -1.067 0.048 1.00 13.40 C ATOM 0 H MET A 38 4.490 -4.487 1.374 1.00 44.50 H new ATOM 0 HA MET A 38 5.752 -2.815 -0.604 1.00 52.24 H new ATOM 0 HB2 MET A 38 6.234 -3.539 2.030 1.00 12.12 H new ATOM 0 HB3 MET A 38 7.436 -4.476 1.165 1.00 12.12 H new ATOM 0 HG2 MET A 38 7.177 -1.615 0.369 1.00 3.32 H new ATOM 0 HG3 MET A 38 7.810 -1.918 1.975 1.00 3.32 H new ATOM 0 HE1 MET A 38 10.945 -1.125 -0.383 1.00 13.40 H new ATOM 0 HE2 MET A 38 9.292 -0.512 -0.625 1.00 13.40 H new ATOM 0 HE3 MET A 38 9.995 -0.557 1.010 1.00 13.40 H new ATOM 536 N PRO A 39 6.883 -4.374 -2.176 1.00 24.23 N ATOM 537 CA PRO A 39 7.428 -5.269 -3.201 1.00 34.11 C ATOM 538 C PRO A 39 8.717 -5.949 -2.752 1.00 45.31 C ATOM 539 O PRO A 39 9.228 -5.676 -1.665 1.00 60.42 O ATOM 540 CB PRO A 39 7.699 -4.333 -4.382 1.00 13.33 C ATOM 541 CG PRO A 39 7.894 -2.992 -3.765 1.00 5.33 C ATOM 542 CD PRO A 39 6.997 -2.955 -2.559 1.00 32.32 C ATOM 0 HA PRO A 39 6.744 -6.085 -3.435 1.00 34.11 H new ATOM 0 HB2 PRO A 39 8.582 -4.645 -4.939 1.00 13.33 H new ATOM 0 HB3 PRO A 39 6.865 -4.329 -5.083 1.00 13.33 H new ATOM 0 HG2 PRO A 39 8.936 -2.841 -3.481 1.00 5.33 H new ATOM 0 HG3 PRO A 39 7.637 -2.199 -4.467 1.00 5.33 H new ATOM 0 HD2 PRO A 39 7.427 -2.355 -1.757 1.00 32.32 H new ATOM 0 HD3 PRO A 39 6.024 -2.523 -2.794 1.00 32.32 H new ATOM 547 N THR A 40 9.239 -6.832 -3.596 1.00 63.24 N ATOM 548 CA THR A 40 10.469 -7.550 -3.286 1.00 60.14 C ATOM 549 C THR A 40 11.665 -6.926 -3.997 1.00 53.41 C ATOM 550 O THR A 40 12.494 -7.630 -4.574 1.00 64.22 O ATOM 551 CB THR A 40 10.368 -9.035 -3.684 1.00 2.31 C ATOM 552 OG1 THR A 40 9.060 -9.533 -3.388 1.00 14.04 O ATOM 553 CG2 THR A 40 11.411 -9.864 -2.950 1.00 14.14 C ATOM 0 H THR A 40 8.829 -7.068 -4.500 1.00 63.24 H new ATOM 0 HA THR A 40 10.613 -7.479 -2.208 1.00 60.14 H new ATOM 0 HB THR A 40 10.552 -9.115 -4.755 1.00 2.31 H new ATOM 0 HG1 THR A 40 9.003 -10.477 -3.645 1.00 14.04 H new ATOM 0 HG21 THR A 40 11.320 -10.909 -3.247 1.00 14.14 H new ATOM 0 HG22 THR A 40 12.407 -9.500 -3.201 1.00 14.14 H new ATOM 0 HG23 THR A 40 11.254 -9.778 -1.875 1.00 14.14 H new ATOM 561 N VAL A 41 11.747 -5.600 -3.951 1.00 62.35 N ATOM 562 CA VAL A 41 12.844 -4.880 -4.590 1.00 33.41 C ATOM 563 C VAL A 41 13.856 -4.394 -3.559 1.00 35.22 C ATOM 564 O VAL A 41 13.499 -4.075 -2.426 1.00 41.50 O ATOM 565 CB VAL A 41 12.329 -3.673 -5.395 1.00 14.11 C ATOM 566 CG1 VAL A 41 11.304 -4.118 -6.428 1.00 33.51 C ATOM 567 CG2 VAL A 41 11.738 -2.625 -4.465 1.00 43.22 C ATOM 0 H VAL A 41 11.068 -5.003 -3.479 1.00 62.35 H new ATOM 0 HA VAL A 41 13.329 -5.581 -5.270 1.00 33.41 H new ATOM 0 HB VAL A 41 13.171 -3.225 -5.922 1.00 14.11 H new ATOM 0 HG11 VAL A 41 10.951 -3.251 -6.987 1.00 33.51 H new ATOM 0 HG12 VAL A 41 11.764 -4.830 -7.114 1.00 33.51 H new ATOM 0 HG13 VAL A 41 10.462 -4.592 -5.924 1.00 33.51 H new ATOM 0 HG21 VAL A 41 11.379 -1.779 -5.051 1.00 43.22 H new ATOM 0 HG22 VAL A 41 10.907 -3.059 -3.908 1.00 43.22 H new ATOM 0 HG23 VAL A 41 12.503 -2.284 -3.768 1.00 43.22 H new ATOM 577 N ALA A 42 15.121 -4.341 -3.960 1.00 61.41 N ATOM 578 CA ALA A 42 16.186 -3.892 -3.072 1.00 61.41 C ATOM 579 C ALA A 42 16.761 -2.557 -3.535 1.00 73.41 C ATOM 580 O ALA A 42 17.672 -2.517 -4.362 1.00 4.52 O ATOM 581 CB ALA A 42 17.284 -4.941 -2.990 1.00 73.44 C ATOM 0 H ALA A 42 15.434 -4.604 -4.895 1.00 61.41 H new ATOM 0 HA ALA A 42 15.760 -3.750 -2.079 1.00 61.41 H new ATOM 0 HB1 ALA A 42 18.072 -4.591 -2.323 1.00 73.44 H new ATOM 0 HB2 ALA A 42 16.869 -5.872 -2.605 1.00 73.44 H new ATOM 0 HB3 ALA A 42 17.699 -5.112 -3.983 1.00 73.44 H new ATOM 587 N ALA A 43 16.223 -1.468 -2.998 1.00 2.35 N ATOM 588 CA ALA A 43 16.683 -0.132 -3.355 1.00 22.02 C ATOM 589 C ALA A 43 17.219 0.609 -2.135 1.00 15.31 C ATOM 590 O ALA A 43 17.158 0.104 -1.013 1.00 33.55 O ATOM 591 CB ALA A 43 15.556 0.659 -4.002 1.00 71.10 C ATOM 0 H ALA A 43 15.467 -1.485 -2.313 1.00 2.35 H new ATOM 0 HA ALA A 43 17.498 -0.235 -4.072 1.00 22.02 H new ATOM 0 HB1 ALA A 43 15.914 1.655 -4.263 1.00 71.10 H new ATOM 0 HB2 ALA A 43 15.222 0.145 -4.903 1.00 71.10 H new ATOM 0 HB3 ALA A 43 14.724 0.744 -3.303 1.00 71.10 H new ATOM 597 N HIS A 44 17.745 1.809 -2.360 1.00 13.31 N ATOM 598 CA HIS A 44 18.293 2.619 -1.278 1.00 11.43 C ATOM 599 C HIS A 44 17.745 4.041 -1.335 1.00 62.11 C ATOM 600 O HIS A 44 17.558 4.603 -2.415 1.00 11.30 O ATOM 601 CB HIS A 44 19.820 2.645 -1.354 1.00 54.32 C ATOM 602 CG HIS A 44 20.484 1.740 -0.363 1.00 32.25 C ATOM 603 ND1 HIS A 44 20.963 0.489 -0.688 1.00 2.30 N ATOM 604 CD2 HIS A 44 20.749 1.912 0.954 1.00 24.11 C ATOM 605 CE1 HIS A 44 21.493 -0.070 0.385 1.00 33.02 C ATOM 606 NE2 HIS A 44 21.376 0.773 1.395 1.00 13.14 N ATOM 0 H HIS A 44 17.803 2.242 -3.282 1.00 13.31 H new ATOM 0 HA HIS A 44 17.992 2.169 -0.332 1.00 11.43 H new ATOM 0 HB2 HIS A 44 20.131 2.360 -2.359 1.00 54.32 H new ATOM 0 HB3 HIS A 44 20.166 3.666 -1.191 1.00 54.32 H new ATOM 0 HD2 HIS A 44 20.511 2.783 1.547 1.00 24.11 H new ATOM 0 HE1 HIS A 44 21.945 -1.050 0.429 1.00 33.02 H new ATOM 0 HE2 HIS A 44 21.699 0.605 2.348 1.00 13.14 H new TER 613 HIS A 44