USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 174 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 45:sc= 0.56 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.306 X(o=-0.31,f=-0.3) USER MOD Single : A 20 SER OG : rot 24:sc= 0.00761 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.123 USER MOD Single : A 27 HIS : no HE2:sc= -2.82 K(o=-2.8,f=-3.8) USER MOD Single : A 28 HIS : no HD1:sc= -0.597 X(o=-0.6,f=-0.1) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.807 X(o=-0.81,f=-0.37!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 0.638 -0.058 -0.428 1.00 71.52 N ATOM 2 CA GLU A 1 1.577 -0.314 -1.514 1.00 24.34 C ATOM 3 C GLU A 1 0.870 -0.950 -2.707 1.00 41.11 C ATOM 4 O GLU A 1 0.360 -2.067 -2.617 1.00 53.42 O ATOM 5 CB GLU A 1 2.710 -1.225 -1.034 1.00 13.22 C ATOM 6 CG GLU A 1 3.629 -1.693 -2.150 1.00 11.44 C ATOM 7 CD GLU A 1 3.161 -2.987 -2.787 1.00 2.42 C ATOM 8 OE1 GLU A 1 2.829 -3.930 -2.040 1.00 23.52 O ATOM 9 OE2 GLU A 1 3.127 -3.055 -4.033 1.00 51.24 O ATOM 0 H1 GLU A 1 1.142 0.375 0.372 1.00 71.52 H new ATOM 0 H2 GLU A 1 -0.107 0.588 -0.758 1.00 71.52 H new ATOM 0 H3 GLU A 1 0.208 -0.954 -0.122 1.00 71.52 H new ATOM 0 HA GLU A 1 1.997 0.641 -1.830 1.00 24.34 H new ATOM 0 HB2 GLU A 1 3.300 -0.694 -0.287 1.00 13.22 H new ATOM 0 HB3 GLU A 1 2.280 -2.096 -0.540 1.00 13.22 H new ATOM 0 HG2 GLU A 1 3.691 -0.918 -2.914 1.00 11.44 H new ATOM 0 HG3 GLU A 1 4.635 -1.831 -1.754 1.00 11.44 H new ATOM 16 N ASP A 2 0.844 -0.230 -3.823 1.00 72.34 N ATOM 17 CA ASP A 2 0.200 -0.723 -5.036 1.00 12.24 C ATOM 18 C ASP A 2 1.235 -1.040 -6.110 1.00 60.32 C ATOM 19 O ASP A 2 2.430 -0.807 -5.925 1.00 32.23 O ATOM 20 CB ASP A 2 -0.800 0.308 -5.562 1.00 74.40 C ATOM 21 CG ASP A 2 -2.067 0.362 -4.731 1.00 32.11 C ATOM 22 OD1 ASP A 2 -2.895 1.267 -4.968 1.00 63.13 O ATOM 23 OD2 ASP A 2 -2.231 -0.501 -3.844 1.00 35.14 O ATOM 0 H ASP A 2 1.261 0.696 -3.913 1.00 72.34 H new ATOM 0 HA ASP A 2 -0.333 -1.641 -4.788 1.00 12.24 H new ATOM 0 HB2 ASP A 2 -0.332 1.292 -5.570 1.00 74.40 H new ATOM 0 HB3 ASP A 2 -1.056 0.068 -6.594 1.00 74.40 H new ATOM 28 N CYS A 3 0.769 -1.575 -7.234 1.00 51.30 N ATOM 29 CA CYS A 3 1.653 -1.926 -8.338 1.00 62.24 C ATOM 30 C CYS A 3 1.408 -1.020 -9.541 1.00 42.42 C ATOM 31 O CYS A 3 2.256 -0.203 -9.900 1.00 20.43 O ATOM 32 CB CYS A 3 1.448 -3.389 -8.738 1.00 51.31 C ATOM 33 SG CYS A 3 2.815 -4.092 -9.715 1.00 42.53 S ATOM 0 H CYS A 3 -0.217 -1.775 -7.404 1.00 51.30 H new ATOM 0 HA CYS A 3 2.681 -1.788 -8.005 1.00 62.24 H new ATOM 0 HB2 CYS A 3 1.316 -3.986 -7.836 1.00 51.31 H new ATOM 0 HB3 CYS A 3 0.525 -3.471 -9.312 1.00 51.31 H new ATOM 38 N GLY A 4 0.241 -1.170 -10.161 1.00 1.55 N ATOM 39 CA GLY A 4 -0.095 -0.358 -11.316 1.00 32.31 C ATOM 40 C GLY A 4 -1.588 -0.130 -11.449 1.00 62.25 C ATOM 41 O GLY A 4 -2.342 -0.336 -10.498 1.00 63.14 O ATOM 0 H GLY A 4 -0.477 -1.839 -9.884 1.00 1.55 H new ATOM 0 HA2 GLY A 4 0.411 0.604 -11.240 1.00 32.31 H new ATOM 0 HA3 GLY A 4 0.277 -0.843 -12.218 1.00 32.31 H new ATOM 45 N SER A 5 -2.016 0.298 -12.633 1.00 21.02 N ATOM 46 CA SER A 5 -3.428 0.560 -12.886 1.00 21.21 C ATOM 47 C SER A 5 -4.252 -0.715 -12.735 1.00 14.03 C ATOM 48 O SER A 5 -4.375 -1.503 -13.672 1.00 65.34 O ATOM 49 CB SER A 5 -3.617 1.140 -14.289 1.00 33.21 C ATOM 50 OG SER A 5 -3.046 0.294 -15.272 1.00 34.41 O ATOM 0 H SER A 5 -1.405 0.470 -13.432 1.00 21.02 H new ATOM 0 HA SER A 5 -3.775 1.286 -12.151 1.00 21.21 H new ATOM 0 HB2 SER A 5 -4.680 1.272 -14.491 1.00 33.21 H new ATOM 0 HB3 SER A 5 -3.158 2.127 -14.343 1.00 33.21 H new ATOM 0 HG SER A 5 -3.290 -0.636 -15.085 1.00 34.41 H new ATOM 56 N ASP A 6 -4.816 -0.910 -11.548 1.00 0.13 N ATOM 57 CA ASP A 6 -5.630 -2.088 -11.272 1.00 52.11 C ATOM 58 C ASP A 6 -4.796 -3.361 -11.372 1.00 44.01 C ATOM 59 O ASP A 6 -5.313 -4.432 -11.691 1.00 10.11 O ATOM 60 CB ASP A 6 -6.809 -2.158 -12.244 1.00 61.32 C ATOM 61 CG ASP A 6 -7.477 -0.812 -12.442 1.00 50.05 C ATOM 62 OD1 ASP A 6 -7.810 -0.479 -13.599 1.00 43.14 O ATOM 63 OD2 ASP A 6 -7.668 -0.092 -11.441 1.00 11.34 O ATOM 0 H ASP A 6 -4.724 -0.267 -10.761 1.00 0.13 H new ATOM 0 HA ASP A 6 -6.012 -2.005 -10.255 1.00 52.11 H new ATOM 0 HB2 ASP A 6 -6.461 -2.533 -13.207 1.00 61.32 H new ATOM 0 HB3 ASP A 6 -7.542 -2.873 -11.870 1.00 61.32 H new ATOM 68 N CYS A 7 -3.501 -3.237 -11.099 1.00 12.32 N ATOM 69 CA CYS A 7 -2.594 -4.376 -11.159 1.00 45.12 C ATOM 70 C CYS A 7 -2.224 -4.852 -9.757 1.00 73.23 C ATOM 71 O CYS A 7 -2.362 -4.113 -8.783 1.00 43.43 O ATOM 72 CB CYS A 7 -1.327 -4.005 -11.934 1.00 32.32 C ATOM 73 SG CYS A 7 -1.614 -2.868 -13.328 1.00 33.04 S ATOM 0 H CYS A 7 -3.057 -2.358 -10.834 1.00 12.32 H new ATOM 0 HA CYS A 7 -3.105 -5.188 -11.676 1.00 45.12 H new ATOM 0 HB2 CYS A 7 -0.615 -3.548 -11.247 1.00 32.32 H new ATOM 0 HB3 CYS A 7 -0.865 -4.917 -12.312 1.00 32.32 H new ATOM 78 N MET A 8 -1.755 -6.092 -9.664 1.00 60.01 N ATOM 79 CA MET A 8 -1.365 -6.667 -8.382 1.00 5.52 C ATOM 80 C MET A 8 0.001 -7.338 -8.480 1.00 64.45 C ATOM 81 O MET A 8 0.428 -7.778 -9.548 1.00 73.34 O ATOM 82 CB MET A 8 -2.411 -7.679 -7.912 1.00 51.15 C ATOM 83 CG MET A 8 -3.760 -7.055 -7.592 1.00 43.25 C ATOM 84 SD MET A 8 -4.687 -7.997 -6.366 1.00 55.44 S ATOM 85 CE MET A 8 -5.418 -6.674 -5.405 1.00 55.55 C ATOM 0 H MET A 8 -1.636 -6.718 -10.461 1.00 60.01 H new ATOM 0 HA MET A 8 -1.301 -5.858 -7.654 1.00 5.52 H new ATOM 0 HB2 MET A 8 -2.544 -8.437 -8.684 1.00 51.15 H new ATOM 0 HB3 MET A 8 -2.037 -8.190 -7.025 1.00 51.15 H new ATOM 0 HG2 MET A 8 -3.609 -6.040 -7.226 1.00 43.25 H new ATOM 0 HG3 MET A 8 -4.347 -6.980 -8.507 1.00 43.25 H new ATOM 0 HE1 MET A 8 -6.024 -7.098 -4.604 1.00 55.55 H new ATOM 0 HE2 MET A 8 -4.629 -6.057 -4.975 1.00 55.55 H new ATOM 0 HE3 MET A 8 -6.047 -6.060 -6.050 1.00 55.55 H new ATOM 95 N PRO A 9 0.705 -7.420 -7.342 1.00 24.13 N ATOM 96 CA PRO A 9 2.033 -8.037 -7.275 1.00 24.34 C ATOM 97 C PRO A 9 1.980 -9.549 -7.465 1.00 62.33 C ATOM 98 O PRO A 9 1.338 -10.261 -6.692 1.00 51.32 O ATOM 99 CB PRO A 9 2.514 -7.693 -5.863 1.00 14.05 C ATOM 100 CG PRO A 9 1.264 -7.496 -5.075 1.00 44.31 C ATOM 101 CD PRO A 9 0.259 -6.917 -6.032 1.00 11.12 C ATOM 0 HA PRO A 9 2.691 -7.674 -8.065 1.00 24.34 H new ATOM 0 HB2 PRO A 9 3.123 -8.495 -5.446 1.00 14.05 H new ATOM 0 HB3 PRO A 9 3.129 -6.793 -5.862 1.00 14.05 H new ATOM 0 HG2 PRO A 9 0.910 -8.440 -4.662 1.00 44.31 H new ATOM 0 HG3 PRO A 9 1.435 -6.824 -4.234 1.00 44.31 H new ATOM 0 HD2 PRO A 9 -0.754 -7.246 -5.799 1.00 11.12 H new ATOM 0 HD3 PRO A 9 0.255 -5.827 -6.000 1.00 11.12 H new ATOM 109 N CYS A 10 2.660 -10.035 -8.499 1.00 15.20 N ATOM 110 CA CYS A 10 2.690 -11.463 -8.792 1.00 2.42 C ATOM 111 C CYS A 10 4.123 -11.988 -8.790 1.00 50.42 C ATOM 112 O CYS A 10 4.748 -12.120 -9.842 1.00 20.05 O ATOM 113 CB CYS A 10 2.035 -11.741 -10.146 1.00 51.00 C ATOM 114 SG CYS A 10 0.368 -12.467 -10.030 1.00 62.23 S ATOM 0 H CYS A 10 3.198 -9.460 -9.148 1.00 15.20 H new ATOM 0 HA CYS A 10 2.131 -11.981 -8.013 1.00 2.42 H new ATOM 0 HB2 CYS A 10 1.975 -10.808 -10.707 1.00 51.00 H new ATOM 0 HB3 CYS A 10 2.675 -12.415 -10.715 1.00 51.00 H new ATOM 119 N GLY A 11 4.637 -12.285 -7.601 1.00 21.44 N ATOM 120 CA GLY A 11 5.992 -12.793 -7.484 1.00 12.51 C ATOM 121 C GLY A 11 7.002 -11.920 -8.203 1.00 15.23 C ATOM 122 O GLY A 11 7.625 -12.349 -9.173 1.00 34.23 O ATOM 0 H GLY A 11 4.140 -12.183 -6.716 1.00 21.44 H new ATOM 0 HA2 GLY A 11 6.261 -12.862 -6.430 1.00 12.51 H new ATOM 0 HA3 GLY A 11 6.035 -13.803 -7.891 1.00 12.51 H new ATOM 126 N GLY A 12 7.163 -10.689 -7.727 1.00 11.24 N ATOM 127 CA GLY A 12 8.104 -9.772 -8.344 1.00 32.34 C ATOM 128 C GLY A 12 7.635 -9.286 -9.701 1.00 34.15 C ATOM 129 O GLY A 12 8.404 -8.690 -10.453 1.00 3.32 O ATOM 0 H GLY A 12 6.659 -10.310 -6.925 1.00 11.24 H new ATOM 0 HA2 GLY A 12 8.256 -8.915 -7.687 1.00 32.34 H new ATOM 0 HA3 GLY A 12 9.070 -10.266 -8.452 1.00 32.34 H new ATOM 133 N GLU A 13 6.369 -9.543 -10.014 1.00 55.03 N ATOM 134 CA GLU A 13 5.800 -9.129 -11.291 1.00 53.05 C ATOM 135 C GLU A 13 4.600 -8.210 -11.080 1.00 42.44 C ATOM 136 O GLU A 13 4.340 -7.755 -9.966 1.00 20.53 O ATOM 137 CB GLU A 13 5.381 -10.353 -12.109 1.00 54.40 C ATOM 138 CG GLU A 13 6.439 -11.442 -12.161 1.00 11.34 C ATOM 139 CD GLU A 13 6.037 -12.604 -13.048 1.00 20.15 C ATOM 140 OE1 GLU A 13 5.587 -13.636 -12.507 1.00 4.11 O ATOM 141 OE2 GLU A 13 6.172 -12.481 -14.283 1.00 63.20 O ATOM 0 H GLU A 13 5.719 -10.035 -9.402 1.00 55.03 H new ATOM 0 HA GLU A 13 6.565 -8.579 -11.839 1.00 53.05 H new ATOM 0 HB2 GLU A 13 4.466 -10.767 -11.685 1.00 54.40 H new ATOM 0 HB3 GLU A 13 5.147 -10.037 -13.126 1.00 54.40 H new ATOM 0 HG2 GLU A 13 7.374 -11.018 -12.526 1.00 11.34 H new ATOM 0 HG3 GLU A 13 6.628 -11.808 -11.152 1.00 11.34 H new ATOM 148 N CYS A 14 3.873 -7.939 -12.159 1.00 13.21 N ATOM 149 CA CYS A 14 2.701 -7.073 -12.094 1.00 64.33 C ATOM 150 C CYS A 14 1.655 -7.497 -13.121 1.00 35.25 C ATOM 151 O CYS A 14 1.868 -7.377 -14.327 1.00 72.14 O ATOM 152 CB CYS A 14 3.104 -5.617 -12.332 1.00 51.51 C ATOM 153 SG CYS A 14 2.015 -4.402 -11.520 1.00 63.34 S ATOM 0 H CYS A 14 4.075 -8.306 -13.089 1.00 13.21 H new ATOM 0 HA CYS A 14 2.266 -7.165 -11.099 1.00 64.33 H new ATOM 0 HB2 CYS A 14 4.124 -5.470 -11.976 1.00 51.51 H new ATOM 0 HB3 CYS A 14 3.110 -5.424 -13.405 1.00 51.51 H new ATOM 158 N CYS A 15 0.523 -7.993 -12.632 1.00 74.44 N ATOM 159 CA CYS A 15 -0.558 -8.436 -13.505 1.00 52.31 C ATOM 160 C CYS A 15 -1.677 -7.399 -13.554 1.00 20.04 C ATOM 161 O CYS A 15 -2.367 -7.168 -12.561 1.00 15.44 O ATOM 162 CB CYS A 15 -1.113 -9.778 -13.025 1.00 25.41 C ATOM 163 SG CYS A 15 -1.975 -10.731 -14.316 1.00 34.02 S ATOM 0 H CYS A 15 0.330 -8.098 -11.636 1.00 74.44 H new ATOM 0 HA CYS A 15 -0.153 -8.557 -14.510 1.00 52.31 H new ATOM 0 HB2 CYS A 15 -0.293 -10.379 -12.632 1.00 25.41 H new ATOM 0 HB3 CYS A 15 -1.802 -9.600 -12.199 1.00 25.41 H new ATOM 168 N CYS A 16 -1.850 -6.778 -14.715 1.00 54.24 N ATOM 169 CA CYS A 16 -2.884 -5.766 -14.895 1.00 53.21 C ATOM 170 C CYS A 16 -4.074 -6.334 -15.663 1.00 71.22 C ATOM 171 O CYS A 16 -3.935 -7.296 -16.418 1.00 54.33 O ATOM 172 CB CYS A 16 -2.317 -4.553 -15.636 1.00 31.30 C ATOM 173 SG CYS A 16 -0.758 -3.919 -14.939 1.00 51.34 S ATOM 0 H CYS A 16 -1.287 -6.958 -15.546 1.00 54.24 H new ATOM 0 HA CYS A 16 -3.226 -5.453 -13.908 1.00 53.21 H new ATOM 0 HB2 CYS A 16 -2.153 -4.822 -16.680 1.00 31.30 H new ATOM 0 HB3 CYS A 16 -3.059 -3.754 -15.625 1.00 31.30 H new ATOM 178 N GLU A 17 -5.242 -5.732 -15.464 1.00 14.10 N ATOM 179 CA GLU A 17 -6.456 -6.179 -16.138 1.00 10.35 C ATOM 180 C GLU A 17 -6.277 -6.156 -17.653 1.00 13.32 C ATOM 181 O GLU A 17 -5.390 -5.491 -18.189 1.00 14.34 O ATOM 182 CB GLU A 17 -7.641 -5.296 -15.739 1.00 71.53 C ATOM 183 CG GLU A 17 -8.445 -5.847 -14.574 1.00 33.23 C ATOM 184 CD GLU A 17 -9.877 -5.348 -14.565 1.00 72.34 C ATOM 185 OE1 GLU A 17 -10.753 -6.047 -15.118 1.00 4.42 O ATOM 186 OE2 GLU A 17 -10.122 -4.259 -14.006 1.00 0.12 O ATOM 0 H GLU A 17 -5.374 -4.934 -14.842 1.00 14.10 H new ATOM 0 HA GLU A 17 -6.656 -7.205 -15.829 1.00 10.35 H new ATOM 0 HB2 GLU A 17 -7.272 -4.304 -15.478 1.00 71.53 H new ATOM 0 HB3 GLU A 17 -8.299 -5.176 -16.599 1.00 71.53 H new ATOM 0 HG2 GLU A 17 -8.444 -6.936 -14.620 1.00 33.23 H new ATOM 0 HG3 GLU A 17 -7.961 -5.567 -13.639 1.00 33.23 H new ATOM 193 N PRO A 18 -7.139 -6.900 -18.361 1.00 54.02 N ATOM 194 CA PRO A 18 -8.199 -7.696 -17.734 1.00 62.14 C ATOM 195 C PRO A 18 -7.647 -8.891 -16.965 1.00 33.41 C ATOM 196 O PRO A 18 -8.369 -9.543 -16.211 1.00 52.05 O ATOM 197 CB PRO A 18 -9.039 -8.167 -18.924 1.00 32.32 C ATOM 198 CG PRO A 18 -8.099 -8.158 -20.079 1.00 51.14 C ATOM 199 CD PRO A 18 -7.146 -7.022 -19.829 1.00 31.13 C ATOM 0 HA PRO A 18 -8.762 -7.120 -16.999 1.00 62.14 H new ATOM 0 HB2 PRO A 18 -9.445 -9.164 -18.752 1.00 32.32 H new ATOM 0 HB3 PRO A 18 -9.886 -7.503 -19.098 1.00 32.32 H new ATOM 0 HG2 PRO A 18 -7.565 -9.105 -20.155 1.00 51.14 H new ATOM 0 HG3 PRO A 18 -8.635 -8.018 -21.018 1.00 51.14 H new ATOM 0 HD2 PRO A 18 -6.151 -7.238 -20.219 1.00 31.13 H new ATOM 0 HD3 PRO A 18 -7.483 -6.102 -20.307 1.00 31.13 H new ATOM 207 N ASN A 19 -6.363 -9.173 -17.160 1.00 31.43 N ATOM 208 CA ASN A 19 -5.715 -10.291 -16.483 1.00 61.24 C ATOM 209 C ASN A 19 -5.935 -10.217 -14.976 1.00 14.44 C ATOM 210 O ASN A 19 -6.480 -9.238 -14.465 1.00 50.33 O ATOM 211 CB ASN A 19 -4.216 -10.301 -16.791 1.00 52.21 C ATOM 212 CG ASN A 19 -3.922 -9.971 -18.242 1.00 3.53 C ATOM 213 OD1 ASN A 19 -4.482 -10.578 -19.154 1.00 65.22 O ATOM 214 ND2 ASN A 19 -3.038 -9.003 -18.460 1.00 75.35 N ATOM 0 H ASN A 19 -5.751 -8.643 -17.781 1.00 31.43 H new ATOM 0 HA ASN A 19 -6.162 -11.214 -16.852 1.00 61.24 H new ATOM 0 HB2 ASN A 19 -3.711 -9.581 -16.148 1.00 52.21 H new ATOM 0 HB3 ASN A 19 -3.806 -11.283 -16.554 1.00 52.21 H new ATOM 0 HD21 ASN A 19 -2.799 -8.736 -19.415 1.00 75.35 H new ATOM 0 HD22 ASN A 19 -2.598 -8.527 -17.672 1.00 75.35 H new ATOM 221 N SER A 20 -5.508 -11.258 -14.268 1.00 40.43 N ATOM 222 CA SER A 20 -5.661 -11.312 -12.819 1.00 72.02 C ATOM 223 C SER A 20 -4.438 -11.949 -12.167 1.00 71.51 C ATOM 224 O SER A 20 -3.782 -12.809 -12.757 1.00 52.41 O ATOM 225 CB SER A 20 -6.920 -12.099 -12.447 1.00 43.44 C ATOM 226 OG SER A 20 -8.069 -11.271 -12.490 1.00 74.33 O ATOM 0 H SER A 20 -5.053 -12.075 -14.675 1.00 40.43 H new ATOM 0 HA SER A 20 -5.757 -10.291 -12.450 1.00 72.02 H new ATOM 0 HB2 SER A 20 -7.045 -12.937 -13.133 1.00 43.44 H new ATOM 0 HB3 SER A 20 -6.808 -12.520 -11.448 1.00 43.44 H new ATOM 0 HG SER A 20 -7.902 -10.511 -13.086 1.00 74.33 H new ATOM 232 N CYS A 21 -4.137 -11.522 -10.945 1.00 62.44 N ATOM 233 CA CYS A 21 -2.993 -12.049 -10.211 1.00 60.30 C ATOM 234 C CYS A 21 -3.431 -13.126 -9.222 1.00 44.10 C ATOM 235 O CYS A 21 -3.792 -12.827 -8.083 1.00 61.04 O ATOM 236 CB CYS A 21 -2.273 -10.921 -9.469 1.00 34.53 C ATOM 237 SG CYS A 21 -0.705 -11.425 -8.691 1.00 62.25 S ATOM 0 H CYS A 21 -4.670 -10.812 -10.442 1.00 62.44 H new ATOM 0 HA CYS A 21 -2.307 -12.498 -10.929 1.00 60.30 H new ATOM 0 HB2 CYS A 21 -2.075 -10.109 -10.169 1.00 34.53 H new ATOM 0 HB3 CYS A 21 -2.937 -10.525 -8.701 1.00 34.53 H new ATOM 242 N ILE A 22 -3.395 -14.378 -9.665 1.00 61.01 N ATOM 243 CA ILE A 22 -3.786 -15.499 -8.819 1.00 11.40 C ATOM 244 C ILE A 22 -2.742 -16.609 -8.859 1.00 45.23 C ATOM 245 O ILE A 22 -1.990 -16.734 -9.827 1.00 14.33 O ATOM 246 CB ILE A 22 -5.149 -16.076 -9.244 1.00 52.01 C ATOM 247 CG1 ILE A 22 -6.139 -14.945 -9.532 1.00 61.34 C ATOM 248 CG2 ILE A 22 -5.693 -17.001 -8.165 1.00 45.40 C ATOM 249 CD1 ILE A 22 -6.551 -14.174 -8.298 1.00 75.12 C ATOM 0 H ILE A 22 -3.099 -14.642 -10.605 1.00 61.01 H new ATOM 0 HA ILE A 22 -3.864 -15.114 -7.802 1.00 11.40 H new ATOM 0 HB ILE A 22 -5.012 -16.656 -10.157 1.00 52.01 H new ATOM 0 HG12 ILE A 22 -5.692 -14.256 -10.249 1.00 61.34 H new ATOM 0 HG13 ILE A 22 -7.029 -15.363 -10.003 1.00 61.34 H new ATOM 0 HG21 ILE A 22 -6.657 -17.401 -8.480 1.00 45.40 H new ATOM 0 HG22 ILE A 22 -4.995 -17.822 -8.004 1.00 45.40 H new ATOM 0 HG23 ILE A 22 -5.818 -16.443 -7.237 1.00 45.40 H new ATOM 0 HD11 ILE A 22 -7.253 -13.388 -8.577 1.00 75.12 H new ATOM 0 HD12 ILE A 22 -7.027 -14.851 -7.588 1.00 75.12 H new ATOM 0 HD13 ILE A 22 -5.670 -13.726 -7.838 1.00 75.12 H new ATOM 261 N ASP A 23 -2.701 -17.414 -7.803 1.00 41.23 N ATOM 262 CA ASP A 23 -1.750 -18.516 -7.719 1.00 33.54 C ATOM 263 C ASP A 23 -0.320 -18.015 -7.887 1.00 4.33 C ATOM 264 O ASP A 23 0.576 -18.773 -8.256 1.00 32.31 O ATOM 265 CB ASP A 23 -2.063 -19.570 -8.782 1.00 62.13 C ATOM 266 CG ASP A 23 -1.490 -20.930 -8.436 1.00 25.21 C ATOM 267 OD1 ASP A 23 -0.997 -21.095 -7.300 1.00 44.01 O ATOM 268 OD2 ASP A 23 -1.535 -21.830 -9.300 1.00 64.13 O ATOM 0 H ASP A 23 -3.315 -17.324 -6.994 1.00 41.23 H new ATOM 0 HA ASP A 23 -1.843 -18.968 -6.732 1.00 33.54 H new ATOM 0 HB2 ASP A 23 -3.143 -19.654 -8.899 1.00 62.13 H new ATOM 0 HB3 ASP A 23 -1.662 -19.244 -9.742 1.00 62.13 H new ATOM 273 N GLY A 24 -0.112 -16.730 -7.614 1.00 13.12 N ATOM 274 CA GLY A 24 1.211 -16.148 -7.742 1.00 21.41 C ATOM 275 C GLY A 24 1.616 -15.940 -9.188 1.00 35.41 C ATOM 276 O GLY A 24 2.745 -15.543 -9.474 1.00 45.02 O ATOM 0 H GLY A 24 -0.837 -16.082 -7.306 1.00 13.12 H new ATOM 0 HA2 GLY A 24 1.236 -15.191 -7.220 1.00 21.41 H new ATOM 0 HA3 GLY A 24 1.939 -16.796 -7.254 1.00 21.41 H new ATOM 280 N THR A 25 0.691 -16.211 -10.104 1.00 41.03 N ATOM 281 CA THR A 25 0.958 -16.054 -11.528 1.00 73.15 C ATOM 282 C THR A 25 -0.068 -15.135 -12.182 1.00 33.31 C ATOM 283 O THR A 25 -1.073 -14.774 -11.569 1.00 32.23 O ATOM 284 CB THR A 25 0.950 -17.413 -12.255 1.00 15.54 C ATOM 285 OG1 THR A 25 1.461 -17.261 -13.584 1.00 13.25 O ATOM 286 CG2 THR A 25 -0.457 -17.988 -12.310 1.00 34.34 C ATOM 0 H THR A 25 -0.249 -16.540 -9.885 1.00 41.03 H new ATOM 0 HA THR A 25 1.949 -15.609 -11.616 1.00 73.15 H new ATOM 0 HB THR A 25 1.586 -18.102 -11.699 1.00 15.54 H new ATOM 0 HG1 THR A 25 1.454 -18.129 -14.038 1.00 13.25 H new ATOM 0 HG21 THR A 25 -0.438 -18.947 -12.828 1.00 34.34 H new ATOM 0 HG22 THR A 25 -0.832 -18.130 -11.296 1.00 34.34 H new ATOM 0 HG23 THR A 25 -1.111 -17.300 -12.846 1.00 34.34 H new ATOM 294 N CYS A 26 0.190 -14.760 -13.430 1.00 64.32 N ATOM 295 CA CYS A 26 -0.711 -13.883 -14.168 1.00 64.41 C ATOM 296 C CYS A 26 -1.748 -14.694 -14.939 1.00 72.13 C ATOM 297 O CYS A 26 -1.464 -15.225 -16.013 1.00 71.15 O ATOM 298 CB CYS A 26 0.081 -12.999 -15.133 1.00 5.21 C ATOM 299 SG CYS A 26 -0.796 -11.487 -15.647 1.00 31.43 S ATOM 0 H CYS A 26 1.017 -15.050 -13.952 1.00 64.32 H new ATOM 0 HA CYS A 26 -1.231 -13.250 -13.449 1.00 64.41 H new ATOM 0 HB2 CYS A 26 1.022 -12.717 -14.661 1.00 5.21 H new ATOM 0 HB3 CYS A 26 0.330 -13.581 -16.020 1.00 5.21 H new ATOM 304 N HIS A 27 -2.952 -14.785 -14.384 1.00 14.13 N ATOM 305 CA HIS A 27 -4.033 -15.530 -15.019 1.00 74.02 C ATOM 306 C HIS A 27 -4.680 -14.708 -16.130 1.00 64.24 C ATOM 307 O HIS A 27 -5.518 -13.844 -15.870 1.00 63.24 O ATOM 308 CB HIS A 27 -5.086 -15.926 -13.983 1.00 51.25 C ATOM 309 CG HIS A 27 -4.633 -17.007 -13.051 1.00 45.33 C ATOM 310 ND1 HIS A 27 -5.300 -18.205 -12.906 1.00 40.43 N ATOM 311 CD2 HIS A 27 -3.570 -17.066 -12.215 1.00 21.21 C ATOM 312 CE1 HIS A 27 -4.669 -18.953 -12.020 1.00 24.42 C ATOM 313 NE2 HIS A 27 -3.615 -18.286 -11.585 1.00 41.24 N ATOM 0 H HIS A 27 -3.204 -14.352 -13.495 1.00 14.13 H new ATOM 0 HA HIS A 27 -3.609 -16.433 -15.458 1.00 74.02 H new ATOM 0 HB2 HIS A 27 -5.359 -15.046 -13.400 1.00 51.25 H new ATOM 0 HB3 HIS A 27 -5.986 -16.258 -14.501 1.00 51.25 H new ATOM 0 HD1 HIS A 27 -6.148 -18.472 -13.405 1.00 40.43 H new ATOM 0 HD2 HIS A 27 -2.825 -16.297 -12.070 1.00 21.21 H new ATOM 0 HE1 HIS A 27 -4.964 -19.943 -11.704 1.00 24.42 H new ATOM 321 N HIS A 28 -4.284 -14.983 -17.369 1.00 50.55 N ATOM 322 CA HIS A 28 -4.825 -14.268 -18.520 1.00 62.25 C ATOM 323 C HIS A 28 -6.350 -14.289 -18.505 1.00 13.41 C ATOM 324 O HIS A 28 -6.962 -15.028 -17.735 1.00 61.41 O ATOM 325 CB HIS A 28 -4.308 -14.886 -19.820 1.00 31.51 C ATOM 326 CG HIS A 28 -4.384 -16.382 -19.843 1.00 61.12 C ATOM 327 ND1 HIS A 28 -3.524 -17.168 -20.582 1.00 15.23 N ATOM 328 CD2 HIS A 28 -5.223 -17.236 -19.211 1.00 41.15 C ATOM 329 CE1 HIS A 28 -3.833 -18.440 -20.405 1.00 23.23 C ATOM 330 NE2 HIS A 28 -4.860 -18.509 -19.577 1.00 42.20 N ATOM 0 H HIS A 28 -3.591 -15.695 -17.602 1.00 50.55 H new ATOM 0 HA HIS A 28 -4.493 -13.232 -18.461 1.00 62.25 H new ATOM 0 HB2 HIS A 28 -4.883 -14.488 -20.656 1.00 31.51 H new ATOM 0 HB3 HIS A 28 -3.273 -14.580 -19.972 1.00 31.51 H new ATOM 0 HD2 HIS A 28 -6.028 -16.966 -18.543 1.00 41.15 H new ATOM 0 HE1 HIS A 28 -3.331 -19.281 -20.860 1.00 23.23 H new ATOM 0 HE2 HIS A 28 -5.310 -19.368 -19.261 1.00 42.20 H new ATOM 338 N GLU A 29 -6.957 -13.471 -19.360 1.00 11.15 N ATOM 339 CA GLU A 29 -8.411 -13.395 -19.442 1.00 10.03 C ATOM 340 C GLU A 29 -8.867 -13.243 -20.890 1.00 41.00 C ATOM 341 O GLU A 29 -8.050 -13.068 -21.794 1.00 61.11 O ATOM 342 CB GLU A 29 -8.931 -12.223 -18.606 1.00 63.13 C ATOM 343 CG GLU A 29 -9.017 -12.526 -17.120 1.00 21.21 C ATOM 344 CD GLU A 29 -10.175 -11.816 -16.446 1.00 21.31 C ATOM 345 OE1 GLU A 29 -10.607 -12.275 -15.368 1.00 23.30 O ATOM 346 OE2 GLU A 29 -10.649 -10.801 -16.997 1.00 51.21 O ATOM 0 H GLU A 29 -6.465 -12.853 -20.005 1.00 11.15 H new ATOM 0 HA GLU A 29 -8.821 -14.324 -19.046 1.00 10.03 H new ATOM 0 HB2 GLU A 29 -8.278 -11.363 -18.756 1.00 63.13 H new ATOM 0 HB3 GLU A 29 -9.919 -11.940 -18.968 1.00 63.13 H new ATOM 0 HG2 GLU A 29 -9.123 -13.601 -16.978 1.00 21.21 H new ATOM 0 HG3 GLU A 29 -8.085 -12.231 -16.638 1.00 21.21 H new ATOM 353 N SER A 30 -10.177 -13.312 -21.102 1.00 53.31 N ATOM 354 CA SER A 30 -10.743 -13.186 -22.440 1.00 63.34 C ATOM 355 C SER A 30 -12.072 -12.439 -22.401 1.00 0.33 C ATOM 356 O SER A 30 -12.776 -12.454 -21.391 1.00 22.51 O ATOM 357 CB SER A 30 -10.941 -14.569 -23.065 1.00 4.11 C ATOM 358 OG SER A 30 -11.771 -15.381 -22.253 1.00 24.21 O ATOM 0 H SER A 30 -10.867 -13.455 -20.364 1.00 53.31 H new ATOM 0 HA SER A 30 -10.044 -12.615 -23.051 1.00 63.34 H new ATOM 0 HB2 SER A 30 -11.386 -14.464 -24.055 1.00 4.11 H new ATOM 0 HB3 SER A 30 -9.973 -15.053 -23.200 1.00 4.11 H new ATOM 0 HG SER A 30 -11.884 -16.258 -22.675 1.00 24.21 H new ATOM 364 N SER A 31 -12.409 -11.784 -23.507 1.00 62.14 N ATOM 365 CA SER A 31 -13.651 -11.027 -23.599 1.00 55.43 C ATOM 366 C SER A 31 -14.287 -11.191 -24.976 1.00 75.13 C ATOM 367 O SER A 31 -14.342 -10.259 -25.779 1.00 11.25 O ATOM 368 CB SER A 31 -13.392 -9.545 -23.318 1.00 75.33 C ATOM 369 OG SER A 31 -12.190 -9.113 -23.930 1.00 42.35 O ATOM 0 H SER A 31 -11.839 -11.762 -24.352 1.00 62.14 H new ATOM 0 HA SER A 31 -14.341 -11.417 -22.850 1.00 55.43 H new ATOM 0 HB2 SER A 31 -14.227 -8.950 -23.689 1.00 75.33 H new ATOM 0 HB3 SER A 31 -13.336 -9.380 -22.242 1.00 75.33 H new ATOM 0 HG SER A 31 -12.048 -8.163 -23.737 1.00 42.35 H new ATOM 375 N PRO A 32 -14.780 -12.406 -25.258 1.00 75.30 N ATOM 376 CA PRO A 32 -15.422 -12.723 -26.537 1.00 72.13 C ATOM 377 C PRO A 32 -16.772 -12.031 -26.696 1.00 23.10 C ATOM 378 O PRO A 32 -17.299 -11.925 -27.802 1.00 40.03 O ATOM 379 CB PRO A 32 -15.604 -14.242 -26.477 1.00 0.24 C ATOM 380 CG PRO A 32 -15.655 -14.559 -25.022 1.00 23.31 C ATOM 381 CD PRO A 32 -14.750 -13.564 -24.349 1.00 61.51 C ATOM 0 HA PRO A 32 -14.827 -12.384 -27.385 1.00 72.13 H new ATOM 0 HB2 PRO A 32 -16.519 -14.552 -26.982 1.00 0.24 H new ATOM 0 HB3 PRO A 32 -14.779 -14.759 -26.966 1.00 0.24 H new ATOM 0 HG2 PRO A 32 -16.673 -14.480 -24.641 1.00 23.31 H new ATOM 0 HG3 PRO A 32 -15.322 -15.580 -24.833 1.00 23.31 H new ATOM 0 HD2 PRO A 32 -15.110 -13.303 -23.354 1.00 61.51 H new ATOM 0 HD3 PRO A 32 -13.740 -13.956 -24.230 1.00 61.51 H new ATOM 389 N ASN A 33 -17.325 -11.561 -25.583 1.00 32.34 N ATOM 390 CA ASN A 33 -18.614 -10.879 -25.599 1.00 31.12 C ATOM 391 C ASN A 33 -18.464 -9.445 -26.096 1.00 51.43 C ATOM 392 O ASN A 33 -17.498 -8.760 -25.762 1.00 44.35 O ATOM 393 CB ASN A 33 -19.235 -10.883 -24.200 1.00 65.52 C ATOM 394 CG ASN A 33 -18.256 -10.434 -23.132 1.00 70.43 C ATOM 395 OD1 ASN A 33 -17.668 -9.357 -23.227 1.00 61.01 O ATOM 396 ND2 ASN A 33 -18.077 -11.261 -22.109 1.00 32.15 N ATOM 0 H ASN A 33 -16.901 -11.640 -24.659 1.00 32.34 H new ATOM 0 HA ASN A 33 -19.272 -11.415 -26.283 1.00 31.12 H new ATOM 0 HB2 ASN A 33 -20.106 -10.227 -24.190 1.00 65.52 H new ATOM 0 HB3 ASN A 33 -19.589 -11.887 -23.965 1.00 65.52 H new ATOM 0 HD21 ASN A 33 -17.430 -11.013 -21.360 1.00 32.15 H new ATOM 0 HD22 ASN A 33 -18.586 -12.144 -22.072 1.00 32.15 H new TER 403 ASN A 33