USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 492 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 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -75:sc= 1.25 USER MOD Single : A 25 GLN : amide:sc= -0.632 K(o=-0.63,f=-0.12) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 17:sc= 0.857 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HE2:sc= -0.349 K(o=1.5,f=-8.2!) USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N MET A 3 8.420 -0.079 11.724 1.00 42.43 N ATOM 21 CA MET A 3 8.482 -0.342 10.294 1.00 55.41 C ATOM 22 C MET A 3 8.301 -1.831 10.031 1.00 53.43 C ATOM 23 O MET A 3 9.069 -2.656 10.531 1.00 41.45 O ATOM 24 CB MET A 3 9.814 0.141 9.710 1.00 53.42 C ATOM 25 CG MET A 3 9.964 1.658 9.662 1.00 51.23 C ATOM 26 SD MET A 3 10.122 2.413 11.293 1.00 41.20 S ATOM 27 CE MET A 3 10.241 4.143 10.847 1.00 74.43 C ATOM 0 HA MET A 3 7.676 0.207 9.806 1.00 55.41 H new ATOM 0 HB2 MET A 3 10.629 -0.275 10.302 1.00 53.42 H new ATOM 0 HB3 MET A 3 9.920 -0.255 8.700 1.00 53.42 H new ATOM 0 HG2 MET A 3 10.841 1.910 9.066 1.00 51.23 H new ATOM 0 HG3 MET A 3 9.100 2.085 9.154 1.00 51.23 H new ATOM 0 HE1 MET A 3 10.344 4.745 11.750 1.00 74.43 H new ATOM 0 HE2 MET A 3 11.111 4.295 10.208 1.00 74.43 H new ATOM 0 HE3 MET A 3 9.341 4.443 10.311 1.00 74.43 H new ATOM 37 N ALA A 4 7.289 -2.167 9.245 1.00 51.13 N ATOM 38 CA ALA A 4 6.946 -3.556 8.996 1.00 63.21 C ATOM 39 C ALA A 4 7.819 -4.168 7.908 1.00 74.10 C ATOM 40 O ALA A 4 7.358 -4.430 6.797 1.00 44.40 O ATOM 41 CB ALA A 4 5.473 -3.683 8.635 1.00 70.20 C ATOM 0 H ALA A 4 6.690 -1.493 8.768 1.00 51.13 H new ATOM 0 HA ALA A 4 7.133 -4.111 9.915 1.00 63.21 H new ATOM 0 HB1 ALA A 4 5.232 -4.730 8.451 1.00 70.20 H new ATOM 0 HB2 ALA A 4 4.863 -3.309 9.458 1.00 70.20 H new ATOM 0 HB3 ALA A 4 5.267 -3.101 7.737 1.00 70.20 H new ATOM 47 N PHE A 5 9.089 -4.365 8.224 1.00 72.34 N ATOM 48 CA PHE A 5 9.989 -5.089 7.344 1.00 23.54 C ATOM 49 C PHE A 5 10.110 -6.526 7.825 1.00 61.52 C ATOM 50 O PHE A 5 10.650 -6.779 8.903 1.00 71.54 O ATOM 51 CB PHE A 5 11.366 -4.422 7.291 1.00 73.44 C ATOM 52 CG PHE A 5 11.357 -3.077 6.620 1.00 10.22 C ATOM 53 CD1 PHE A 5 11.076 -2.965 5.267 1.00 54.51 C ATOM 54 CD2 PHE A 5 11.621 -1.924 7.341 1.00 52.11 C ATOM 55 CE1 PHE A 5 11.066 -1.729 4.646 1.00 54.04 C ATOM 56 CE2 PHE A 5 11.612 -0.687 6.726 1.00 2.04 C ATOM 57 CZ PHE A 5 11.334 -0.590 5.378 1.00 2.13 C ATOM 0 H PHE A 5 9.520 -4.032 9.086 1.00 72.34 H new ATOM 0 HA PHE A 5 9.580 -5.076 6.334 1.00 23.54 H new ATOM 0 HB2 PHE A 5 11.745 -4.310 8.307 1.00 73.44 H new ATOM 0 HB3 PHE A 5 12.058 -5.078 6.763 1.00 73.44 H new ATOM 0 HD1 PHE A 5 10.862 -3.853 4.691 1.00 54.51 H new ATOM 0 HD2 PHE A 5 11.837 -1.993 8.397 1.00 52.11 H new ATOM 0 HE1 PHE A 5 10.849 -1.655 3.591 1.00 54.04 H new ATOM 0 HE2 PHE A 5 11.822 0.203 7.300 1.00 2.04 H new ATOM 0 HZ PHE A 5 11.326 0.376 4.896 1.00 2.13 H new ATOM 67 N ASP A 6 9.599 -7.449 7.017 1.00 22.40 N ATOM 68 CA ASP A 6 9.470 -8.859 7.390 1.00 74.43 C ATOM 69 C ASP A 6 8.506 -9.011 8.561 1.00 70.03 C ATOM 70 O ASP A 6 8.850 -8.743 9.711 1.00 44.33 O ATOM 71 CB ASP A 6 10.822 -9.495 7.732 1.00 21.14 C ATOM 72 CG ASP A 6 10.715 -11.000 7.893 1.00 25.31 C ATOM 73 OD1 ASP A 6 10.788 -11.714 6.870 1.00 3.03 O ATOM 74 OD2 ASP A 6 10.546 -11.473 9.034 1.00 33.21 O ATOM 0 H ASP A 6 9.259 -7.241 6.078 1.00 22.40 H new ATOM 0 HA ASP A 6 9.072 -9.387 6.523 1.00 74.43 H new ATOM 0 HB2 ASP A 6 11.541 -9.264 6.946 1.00 21.14 H new ATOM 0 HB3 ASP A 6 11.206 -9.058 8.654 1.00 21.14 H new ATOM 79 N GLY A 7 7.289 -9.425 8.252 1.00 1.04 N ATOM 80 CA GLY A 7 6.268 -9.552 9.266 1.00 52.43 C ATOM 81 C GLY A 7 6.191 -10.949 9.837 1.00 73.31 C ATOM 82 O GLY A 7 7.083 -11.377 10.573 1.00 62.11 O ATOM 0 H GLY A 7 6.989 -9.677 7.310 1.00 1.04 H new ATOM 0 HA2 GLY A 7 6.469 -8.845 10.070 1.00 52.43 H new ATOM 0 HA3 GLY A 7 5.301 -9.283 8.840 1.00 52.43 H new ATOM 86 N GLU A 8 5.139 -11.673 9.492 1.00 55.40 N ATOM 87 CA GLU A 8 4.939 -13.007 10.034 1.00 3.42 C ATOM 88 C GLU A 8 5.207 -14.071 8.965 1.00 3.25 C ATOM 89 O GLU A 8 5.494 -13.747 7.808 1.00 0.23 O ATOM 90 CB GLU A 8 3.519 -13.131 10.602 1.00 11.12 C ATOM 91 CG GLU A 8 3.327 -14.332 11.514 1.00 45.32 C ATOM 92 CD GLU A 8 1.980 -14.338 12.195 1.00 73.03 C ATOM 93 OE1 GLU A 8 0.987 -14.731 11.551 1.00 61.43 O ATOM 94 OE2 GLU A 8 1.908 -13.956 13.381 1.00 44.54 O ATOM 0 H GLU A 8 4.415 -11.363 8.844 1.00 55.40 H new ATOM 0 HA GLU A 8 5.649 -13.172 10.845 1.00 3.42 H new ATOM 0 HB2 GLU A 8 3.279 -12.224 11.156 1.00 11.12 H new ATOM 0 HB3 GLU A 8 2.811 -13.197 9.776 1.00 11.12 H new ATOM 0 HG2 GLU A 8 3.439 -15.247 10.932 1.00 45.32 H new ATOM 0 HG3 GLU A 8 4.112 -14.338 12.270 1.00 45.32 H new ATOM 101 N ASP A 9 5.106 -15.337 9.365 1.00 11.55 N ATOM 102 CA ASP A 9 5.420 -16.472 8.500 1.00 61.12 C ATOM 103 C ASP A 9 4.322 -16.717 7.461 1.00 53.12 C ATOM 104 O ASP A 9 4.492 -17.524 6.550 1.00 14.00 O ATOM 105 CB ASP A 9 5.620 -17.725 9.363 1.00 3.40 C ATOM 106 CG ASP A 9 5.984 -18.956 8.557 1.00 62.40 C ATOM 107 OD1 ASP A 9 7.165 -19.094 8.174 1.00 1.44 O ATOM 108 OD2 ASP A 9 5.094 -19.800 8.315 1.00 32.34 O ATOM 0 H ASP A 9 4.803 -15.605 10.301 1.00 11.55 H new ATOM 0 HA ASP A 9 6.336 -16.244 7.956 1.00 61.12 H new ATOM 0 HB2 ASP A 9 6.405 -17.533 10.094 1.00 3.40 H new ATOM 0 HB3 ASP A 9 4.705 -17.923 9.922 1.00 3.40 H new ATOM 113 N GLU A 10 3.199 -16.023 7.598 1.00 14.42 N ATOM 114 CA GLU A 10 2.094 -16.170 6.655 1.00 3.42 C ATOM 115 C GLU A 10 2.497 -15.671 5.269 1.00 1.32 C ATOM 116 O GLU A 10 2.466 -14.471 4.994 1.00 4.13 O ATOM 117 CB GLU A 10 0.859 -15.411 7.149 1.00 55.11 C ATOM 118 CG GLU A 10 0.332 -15.907 8.486 1.00 45.15 C ATOM 119 CD GLU A 10 -0.121 -17.353 8.437 1.00 24.21 C ATOM 120 OE1 GLU A 10 0.720 -18.253 8.629 1.00 24.05 O ATOM 121 OE2 GLU A 10 -1.324 -17.598 8.213 1.00 22.23 O ATOM 0 H GLU A 10 3.028 -15.355 8.350 1.00 14.42 H new ATOM 0 HA GLU A 10 1.848 -17.230 6.585 1.00 3.42 H new ATOM 0 HB2 GLU A 10 1.104 -14.352 7.235 1.00 55.11 H new ATOM 0 HB3 GLU A 10 0.069 -15.495 6.403 1.00 55.11 H new ATOM 0 HG2 GLU A 10 1.111 -15.800 9.241 1.00 45.15 H new ATOM 0 HG3 GLU A 10 -0.503 -15.279 8.798 1.00 45.15 H new ATOM 128 N VAL A 11 2.895 -16.595 4.404 1.00 74.34 N ATOM 129 CA VAL A 11 3.352 -16.238 3.072 1.00 54.45 C ATOM 130 C VAL A 11 2.175 -16.053 2.122 1.00 54.12 C ATOM 131 O VAL A 11 1.737 -16.989 1.451 1.00 21.15 O ATOM 132 CB VAL A 11 4.326 -17.290 2.493 1.00 1.44 C ATOM 133 CG1 VAL A 11 4.834 -16.867 1.123 1.00 5.22 C ATOM 134 CG2 VAL A 11 5.491 -17.523 3.442 1.00 11.23 C ATOM 0 H VAL A 11 2.910 -17.595 4.603 1.00 74.34 H new ATOM 0 HA VAL A 11 3.888 -15.294 3.167 1.00 54.45 H new ATOM 0 HB VAL A 11 3.779 -18.226 2.379 1.00 1.44 H new ATOM 0 HG11 VAL A 11 5.517 -17.624 0.738 1.00 5.22 H new ATOM 0 HG12 VAL A 11 3.991 -16.758 0.440 1.00 5.22 H new ATOM 0 HG13 VAL A 11 5.358 -15.915 1.207 1.00 5.22 H new ATOM 0 HG21 VAL A 11 6.164 -18.267 3.016 1.00 11.23 H new ATOM 0 HG22 VAL A 11 6.031 -16.588 3.592 1.00 11.23 H new ATOM 0 HG23 VAL A 11 5.114 -17.882 4.400 1.00 11.23 H new ATOM 144 N THR A 12 1.631 -14.852 2.115 1.00 34.05 N ATOM 145 CA THR A 12 0.635 -14.474 1.133 1.00 61.33 C ATOM 146 C THR A 12 1.296 -13.622 0.056 1.00 15.13 C ATOM 147 O THR A 12 0.747 -13.402 -1.024 1.00 65.34 O ATOM 148 CB THR A 12 -0.531 -13.701 1.786 1.00 43.03 C ATOM 149 OG1 THR A 12 -1.553 -13.426 0.815 1.00 60.54 O ATOM 150 CG2 THR A 12 -0.049 -12.399 2.416 1.00 11.11 C ATOM 0 H THR A 12 1.864 -14.117 2.783 1.00 34.05 H new ATOM 0 HA THR A 12 0.221 -15.378 0.687 1.00 61.33 H new ATOM 0 HB THR A 12 -0.945 -14.328 2.575 1.00 43.03 H new ATOM 0 HG1 THR A 12 -1.259 -12.699 0.227 1.00 60.54 H new ATOM 0 HG21 THR A 12 -0.894 -11.878 2.867 1.00 11.11 H new ATOM 0 HG22 THR A 12 0.693 -12.619 3.183 1.00 11.11 H new ATOM 0 HG23 THR A 12 0.399 -11.767 1.649 1.00 11.11 H new ATOM 158 N GLY A 13 2.503 -13.183 0.366 1.00 64.42 N ATOM 159 CA GLY A 13 3.265 -12.345 -0.528 1.00 3.21 C ATOM 160 C GLY A 13 4.494 -11.814 0.170 1.00 14.44 C ATOM 161 O GLY A 13 4.404 -11.397 1.323 1.00 73.30 O ATOM 0 H GLY A 13 2.977 -13.399 1.243 1.00 64.42 H new ATOM 0 HA2 GLY A 13 3.557 -12.914 -1.410 1.00 3.21 H new ATOM 0 HA3 GLY A 13 2.648 -11.516 -0.874 1.00 3.21 H new ATOM 165 N PRO A 14 5.659 -11.833 -0.491 1.00 13.22 N ATOM 166 CA PRO A 14 6.932 -11.427 0.119 1.00 31.01 C ATOM 167 C PRO A 14 6.864 -10.025 0.711 1.00 20.32 C ATOM 168 O PRO A 14 6.868 -9.849 1.930 1.00 62.30 O ATOM 169 CB PRO A 14 7.930 -11.466 -1.042 1.00 3.10 C ATOM 170 CG PRO A 14 7.307 -12.342 -2.073 1.00 54.22 C ATOM 171 CD PRO A 14 5.820 -12.238 -1.896 1.00 70.15 C ATOM 0 HA PRO A 14 7.206 -12.080 0.948 1.00 31.01 H new ATOM 0 HB2 PRO A 14 8.114 -10.466 -1.435 1.00 3.10 H new ATOM 0 HB3 PRO A 14 8.892 -11.863 -0.719 1.00 3.10 H new ATOM 0 HG2 PRO A 14 7.599 -12.027 -3.075 1.00 54.22 H new ATOM 0 HG3 PRO A 14 7.638 -13.374 -1.954 1.00 54.22 H new ATOM 0 HD2 PRO A 14 5.387 -11.504 -2.576 1.00 70.15 H new ATOM 0 HD3 PRO A 14 5.326 -13.189 -2.097 1.00 70.15 H new ATOM 179 N ASP A 15 6.785 -9.035 -0.161 1.00 60.21 N ATOM 180 CA ASP A 15 6.642 -7.648 0.255 1.00 74.51 C ATOM 181 C ASP A 15 5.170 -7.289 0.384 1.00 0.31 C ATOM 182 O ASP A 15 4.803 -6.344 1.085 1.00 4.44 O ATOM 183 CB ASP A 15 7.325 -6.724 -0.755 1.00 64.33 C ATOM 184 CG ASP A 15 6.831 -6.951 -2.171 1.00 54.21 C ATOM 185 OD1 ASP A 15 7.140 -8.018 -2.747 1.00 42.23 O ATOM 186 OD2 ASP A 15 6.158 -6.064 -2.725 1.00 74.25 O ATOM 0 H ASP A 15 6.818 -9.167 -1.172 1.00 60.21 H new ATOM 0 HA ASP A 15 7.119 -7.520 1.227 1.00 74.51 H new ATOM 0 HB2 ASP A 15 7.147 -5.686 -0.473 1.00 64.33 H new ATOM 0 HB3 ASP A 15 8.403 -6.884 -0.719 1.00 64.33 H new ATOM 191 N ALA A 16 4.331 -8.075 -0.281 1.00 12.01 N ATOM 192 CA ALA A 16 2.891 -7.861 -0.264 1.00 54.54 C ATOM 193 C ALA A 16 2.337 -7.939 1.151 1.00 70.41 C ATOM 194 O ALA A 16 1.610 -7.050 1.586 1.00 61.10 O ATOM 195 CB ALA A 16 2.192 -8.874 -1.157 1.00 64.41 C ATOM 0 H ALA A 16 4.628 -8.873 -0.843 1.00 12.01 H new ATOM 0 HA ALA A 16 2.699 -6.859 -0.648 1.00 54.54 H new ATOM 0 HB1 ALA A 16 1.116 -8.700 -1.132 1.00 64.41 H new ATOM 0 HB2 ALA A 16 2.554 -8.768 -2.180 1.00 64.41 H new ATOM 0 HB3 ALA A 16 2.404 -9.882 -0.800 1.00 64.41 H new ATOM 201 N ASP A 17 2.700 -8.999 1.870 1.00 73.13 N ATOM 202 CA ASP A 17 2.219 -9.205 3.243 1.00 11.41 C ATOM 203 C ASP A 17 2.588 -8.035 4.144 1.00 63.24 C ATOM 204 O ASP A 17 1.781 -7.574 4.956 1.00 53.31 O ATOM 205 CB ASP A 17 2.803 -10.495 3.831 1.00 0.10 C ATOM 206 CG ASP A 17 2.727 -10.534 5.350 1.00 51.32 C ATOM 207 OD1 ASP A 17 1.685 -10.940 5.891 1.00 74.43 O ATOM 208 OD2 ASP A 17 3.721 -10.147 6.009 1.00 23.20 O ATOM 0 H ASP A 17 3.324 -9.730 1.529 1.00 73.13 H new ATOM 0 HA ASP A 17 1.133 -9.282 3.196 1.00 11.41 H new ATOM 0 HB2 ASP A 17 2.267 -11.351 3.422 1.00 0.10 H new ATOM 0 HB3 ASP A 17 3.843 -10.593 3.521 1.00 0.10 H new ATOM 213 N ARG A 18 3.801 -7.541 3.970 1.00 63.53 N ATOM 214 CA ARG A 18 4.363 -6.555 4.876 1.00 34.22 C ATOM 215 C ARG A 18 3.576 -5.248 4.812 1.00 33.23 C ATOM 216 O ARG A 18 3.259 -4.654 5.841 1.00 63.03 O ATOM 217 CB ARG A 18 5.837 -6.304 4.540 1.00 1.51 C ATOM 218 CG ARG A 18 6.631 -7.567 4.217 1.00 61.35 C ATOM 219 CD ARG A 18 6.420 -8.668 5.249 1.00 42.33 C ATOM 220 NE ARG A 18 7.356 -9.784 5.060 1.00 12.31 N ATOM 221 CZ ARG A 18 7.154 -11.037 5.486 1.00 32.45 C ATOM 222 NH1 ARG A 18 5.989 -11.399 6.007 1.00 0.33 N ATOM 223 NH2 ARG A 18 8.119 -11.942 5.345 1.00 45.43 N ATOM 0 H ARG A 18 4.419 -7.809 3.204 1.00 63.53 H new ATOM 0 HA ARG A 18 4.295 -6.946 5.891 1.00 34.22 H new ATOM 0 HB2 ARG A 18 5.893 -5.626 3.689 1.00 1.51 H new ATOM 0 HB3 ARG A 18 6.309 -5.798 5.382 1.00 1.51 H new ATOM 0 HG2 ARG A 18 6.339 -7.935 3.233 1.00 61.35 H new ATOM 0 HG3 ARG A 18 7.692 -7.322 4.164 1.00 61.35 H new ATOM 0 HD2 ARG A 18 6.545 -8.256 6.250 1.00 42.33 H new ATOM 0 HD3 ARG A 18 5.397 -9.037 5.182 1.00 42.33 H new ATOM 0 HE ARG A 18 8.227 -9.589 4.566 1.00 12.31 H new ATOM 0 HH11 ARG A 18 5.233 -10.719 6.087 1.00 0.33 H new ATOM 0 HH12 ARG A 18 5.849 -12.357 6.327 1.00 0.33 H new ATOM 0 HH21 ARG A 18 9.006 -11.679 4.915 1.00 45.43 H new ATOM 0 HH22 ARG A 18 7.972 -12.899 5.667 1.00 45.43 H new ATOM 237 N ALA A 19 3.245 -4.816 3.601 1.00 12.10 N ATOM 238 CA ALA A 19 2.499 -3.578 3.417 1.00 34.45 C ATOM 239 C ALA A 19 0.997 -3.806 3.571 1.00 62.03 C ATOM 240 O ALA A 19 0.260 -2.903 3.970 1.00 55.44 O ATOM 241 CB ALA A 19 2.807 -2.969 2.060 1.00 13.22 C ATOM 0 H ALA A 19 3.480 -5.302 2.736 1.00 12.10 H new ATOM 0 HA ALA A 19 2.813 -2.881 4.194 1.00 34.45 H new ATOM 0 HB1 ALA A 19 2.241 -2.045 1.939 1.00 13.22 H new ATOM 0 HB2 ALA A 19 3.873 -2.753 1.991 1.00 13.22 H new ATOM 0 HB3 ALA A 19 2.528 -3.671 1.274 1.00 13.22 H new ATOM 247 N ARG A 20 0.547 -5.018 3.266 1.00 71.42 N ATOM 248 CA ARG A 20 -0.870 -5.363 3.374 1.00 54.12 C ATOM 249 C ARG A 20 -1.317 -5.322 4.833 1.00 74.11 C ATOM 250 O ARG A 20 -2.443 -4.924 5.136 1.00 72.40 O ATOM 251 CB ARG A 20 -1.130 -6.748 2.778 1.00 60.11 C ATOM 252 CG ARG A 20 -2.565 -7.229 2.921 1.00 33.40 C ATOM 253 CD ARG A 20 -2.737 -8.615 2.324 1.00 31.34 C ATOM 254 NE ARG A 20 -3.991 -9.248 2.733 1.00 72.52 N ATOM 255 CZ ARG A 20 -4.236 -10.556 2.620 1.00 43.44 C ATOM 256 NH1 ARG A 20 -3.362 -11.358 2.019 1.00 13.42 N ATOM 257 NH2 ARG A 20 -5.374 -11.055 3.083 1.00 2.33 N ATOM 0 H ARG A 20 1.142 -5.780 2.941 1.00 71.42 H new ATOM 0 HA ARG A 20 -1.448 -4.630 2.812 1.00 54.12 H new ATOM 0 HB2 ARG A 20 -0.868 -6.731 1.720 1.00 60.11 H new ATOM 0 HB3 ARG A 20 -0.468 -7.468 3.259 1.00 60.11 H new ATOM 0 HG2 ARG A 20 -2.843 -7.246 3.975 1.00 33.40 H new ATOM 0 HG3 ARG A 20 -3.238 -6.529 2.425 1.00 33.40 H new ATOM 0 HD2 ARG A 20 -2.706 -8.545 1.237 1.00 31.34 H new ATOM 0 HD3 ARG A 20 -1.900 -9.244 2.627 1.00 31.34 H new ATOM 0 HE ARG A 20 -4.721 -8.655 3.128 1.00 72.52 H new ATOM 0 HH11 ARG A 20 -2.496 -10.975 1.640 1.00 13.42 H new ATOM 0 HH12 ARG A 20 -3.558 -12.356 1.937 1.00 13.42 H new ATOM 0 HH21 ARG A 20 -6.059 -10.440 3.524 1.00 2.33 H new ATOM 0 HH22 ARG A 20 -5.565 -12.053 2.999 1.00 2.33 H new ATOM 271 N ALA A 21 -0.426 -5.730 5.731 1.00 34.30 N ATOM 272 CA ALA A 21 -0.698 -5.671 7.163 1.00 41.22 C ATOM 273 C ALA A 21 -0.899 -4.228 7.619 1.00 72.33 C ATOM 274 O ALA A 21 -1.702 -3.952 8.511 1.00 3.32 O ATOM 275 CB ALA A 21 0.432 -6.324 7.942 1.00 53.23 C ATOM 0 H ALA A 21 0.492 -6.106 5.492 1.00 34.30 H new ATOM 0 HA ALA A 21 -1.619 -6.219 7.360 1.00 41.22 H new ATOM 0 HB1 ALA A 21 0.215 -6.273 9.009 1.00 53.23 H new ATOM 0 HB2 ALA A 21 0.526 -7.367 7.641 1.00 53.23 H new ATOM 0 HB3 ALA A 21 1.366 -5.801 7.736 1.00 53.23 H new ATOM 281 N ALA A 22 -0.173 -3.310 6.988 1.00 12.24 N ATOM 282 CA ALA A 22 -0.299 -1.891 7.289 1.00 34.15 C ATOM 283 C ALA A 22 -1.585 -1.334 6.689 1.00 24.50 C ATOM 284 O ALA A 22 -2.231 -0.471 7.280 1.00 70.54 O ATOM 285 CB ALA A 22 0.913 -1.127 6.771 1.00 21.53 C ATOM 0 H ALA A 22 0.511 -3.526 6.263 1.00 12.24 H new ATOM 0 HA ALA A 22 -0.343 -1.767 8.371 1.00 34.15 H new ATOM 0 HB1 ALA A 22 0.803 -0.068 7.004 1.00 21.53 H new ATOM 0 HB2 ALA A 22 1.816 -1.511 7.246 1.00 21.53 H new ATOM 0 HB3 ALA A 22 0.989 -1.255 5.691 1.00 21.53 H new ATOM 291 N ALA A 23 -1.950 -1.846 5.516 1.00 23.00 N ATOM 292 CA ALA A 23 -3.183 -1.457 4.848 1.00 0.35 C ATOM 293 C ALA A 23 -4.394 -1.747 5.724 1.00 73.44 C ATOM 294 O ALA A 23 -5.174 -0.848 6.038 1.00 22.52 O ATOM 295 CB ALA A 23 -3.307 -2.181 3.514 1.00 43.33 C ATOM 0 H ALA A 23 -1.401 -2.538 5.007 1.00 23.00 H new ATOM 0 HA ALA A 23 -3.149 -0.383 4.666 1.00 0.35 H new ATOM 0 HB1 ALA A 23 -4.233 -1.883 3.023 1.00 43.33 H new ATOM 0 HB2 ALA A 23 -2.460 -1.922 2.879 1.00 43.33 H new ATOM 0 HB3 ALA A 23 -3.317 -3.258 3.684 1.00 43.33 H new ATOM 301 N VAL A 24 -4.524 -2.997 6.150 1.00 44.31 N ATOM 302 CA VAL A 24 -5.658 -3.412 6.974 1.00 42.43 C ATOM 303 C VAL A 24 -5.588 -2.768 8.366 1.00 13.14 C ATOM 304 O VAL A 24 -6.543 -2.812 9.141 1.00 1.42 O ATOM 305 CB VAL A 24 -5.724 -4.953 7.104 1.00 22.05 C ATOM 306 CG1 VAL A 24 -4.571 -5.487 7.941 1.00 1.13 C ATOM 307 CG2 VAL A 24 -7.065 -5.403 7.671 1.00 33.32 C ATOM 0 H VAL A 24 -3.860 -3.742 5.940 1.00 44.31 H new ATOM 0 HA VAL A 24 -6.566 -3.071 6.476 1.00 42.43 H new ATOM 0 HB VAL A 24 -5.629 -5.371 6.102 1.00 22.05 H new ATOM 0 HG11 VAL A 24 -4.646 -6.572 8.013 1.00 1.13 H new ATOM 0 HG12 VAL A 24 -3.625 -5.219 7.470 1.00 1.13 H new ATOM 0 HG13 VAL A 24 -4.615 -5.053 8.940 1.00 1.13 H new ATOM 0 HG21 VAL A 24 -7.080 -6.490 7.750 1.00 33.32 H new ATOM 0 HG22 VAL A 24 -7.208 -4.965 8.659 1.00 33.32 H new ATOM 0 HG23 VAL A 24 -7.868 -5.076 7.010 1.00 33.32 H new ATOM 317 N GLN A 25 -4.449 -2.160 8.667 1.00 45.44 N ATOM 318 CA GLN A 25 -4.248 -1.489 9.940 1.00 65.21 C ATOM 319 C GLN A 25 -4.718 -0.038 9.849 1.00 41.54 C ATOM 320 O GLN A 25 -5.087 0.573 10.851 1.00 72.34 O ATOM 321 CB GLN A 25 -2.764 -1.538 10.316 1.00 25.21 C ATOM 322 CG GLN A 25 -2.504 -1.854 11.776 1.00 23.50 C ATOM 323 CD GLN A 25 -2.944 -3.255 12.160 1.00 73.45 C ATOM 324 OE1 GLN A 25 -3.322 -3.502 13.306 1.00 42.22 O ATOM 325 NE2 GLN A 25 -2.893 -4.185 11.215 1.00 61.14 N ATOM 0 H GLN A 25 -3.645 -2.119 8.040 1.00 45.44 H new ATOM 0 HA GLN A 25 -4.830 -1.997 10.709 1.00 65.21 H new ATOM 0 HB2 GLN A 25 -2.269 -2.288 9.700 1.00 25.21 H new ATOM 0 HB3 GLN A 25 -2.308 -0.577 10.077 1.00 25.21 H new ATOM 0 HG2 GLN A 25 -1.440 -1.742 11.984 1.00 23.50 H new ATOM 0 HG3 GLN A 25 -3.028 -1.129 12.399 1.00 23.50 H new ATOM 0 HE21 GLN A 25 -2.574 -3.942 10.277 1.00 61.14 H new ATOM 0 HE22 GLN A 25 -3.173 -5.143 11.427 1.00 61.14 H new ATOM 334 N ALA A 26 -4.724 0.499 8.632 1.00 23.42 N ATOM 335 CA ALA A 26 -5.056 1.902 8.410 1.00 61.33 C ATOM 336 C ALA A 26 -6.420 2.062 7.743 1.00 64.42 C ATOM 337 O ALA A 26 -6.726 3.111 7.168 1.00 43.42 O ATOM 338 CB ALA A 26 -3.972 2.559 7.566 1.00 2.32 C ATOM 0 H ALA A 26 -4.502 -0.019 7.782 1.00 23.42 H new ATOM 0 HA ALA A 26 -5.109 2.395 9.381 1.00 61.33 H new ATOM 0 HB1 ALA A 26 -4.223 3.607 7.402 1.00 2.32 H new ATOM 0 HB2 ALA A 26 -3.016 2.492 8.085 1.00 2.32 H new ATOM 0 HB3 ALA A 26 -3.900 2.049 6.605 1.00 2.32 H new ATOM 344 N VAL A 27 -7.239 1.025 7.818 1.00 54.24 N ATOM 345 CA VAL A 27 -8.591 1.089 7.284 1.00 42.15 C ATOM 346 C VAL A 27 -9.567 0.377 8.221 1.00 72.21 C ATOM 347 O VAL A 27 -9.362 -0.779 8.591 1.00 70.42 O ATOM 348 CB VAL A 27 -8.668 0.494 5.853 1.00 64.40 C ATOM 349 CG1 VAL A 27 -8.343 -0.995 5.838 1.00 61.44 C ATOM 350 CG2 VAL A 27 -10.028 0.755 5.229 1.00 0.23 C ATOM 0 H VAL A 27 -6.992 0.131 8.242 1.00 54.24 H new ATOM 0 HA VAL A 27 -8.875 2.139 7.216 1.00 42.15 H new ATOM 0 HB VAL A 27 -7.911 0.999 5.253 1.00 64.40 H new ATOM 0 HG11 VAL A 27 -8.409 -1.371 4.817 1.00 61.44 H new ATOM 0 HG12 VAL A 27 -7.333 -1.151 6.218 1.00 61.44 H new ATOM 0 HG13 VAL A 27 -9.054 -1.529 6.468 1.00 61.44 H new ATOM 0 HG21 VAL A 27 -10.056 0.328 4.226 1.00 0.23 H new ATOM 0 HG22 VAL A 27 -10.804 0.295 5.841 1.00 0.23 H new ATOM 0 HG23 VAL A 27 -10.201 1.830 5.171 1.00 0.23 H new ATOM 360 N PRO A 28 -10.626 1.076 8.651 1.00 1.33 N ATOM 361 CA PRO A 28 -11.620 0.512 9.564 1.00 25.11 C ATOM 362 C PRO A 28 -12.543 -0.493 8.878 1.00 4.25 C ATOM 363 O PRO A 28 -13.641 -0.151 8.437 1.00 40.04 O ATOM 364 CB PRO A 28 -12.401 1.737 10.040 1.00 50.33 C ATOM 365 CG PRO A 28 -12.269 2.727 8.934 1.00 22.45 C ATOM 366 CD PRO A 28 -10.928 2.477 8.299 1.00 51.20 C ATOM 0 HA PRO A 28 -11.157 -0.051 10.375 1.00 25.11 H new ATOM 0 HB2 PRO A 28 -13.446 1.491 10.228 1.00 50.33 H new ATOM 0 HB3 PRO A 28 -11.993 2.128 10.972 1.00 50.33 H new ATOM 0 HG2 PRO A 28 -13.072 2.606 8.207 1.00 22.45 H new ATOM 0 HG3 PRO A 28 -12.335 3.746 9.315 1.00 22.45 H new ATOM 0 HD2 PRO A 28 -10.964 2.619 7.219 1.00 51.20 H new ATOM 0 HD3 PRO A 28 -10.170 3.158 8.685 1.00 51.20 H new ATOM 374 N GLY A 29 -12.067 -1.727 8.760 1.00 30.00 N ATOM 375 CA GLY A 29 -12.877 -2.790 8.196 1.00 74.20 C ATOM 376 C GLY A 29 -13.114 -2.624 6.707 1.00 24.03 C ATOM 377 O GLY A 29 -14.131 -3.076 6.182 1.00 61.52 O ATOM 0 H GLY A 29 -11.130 -2.011 9.046 1.00 30.00 H new ATOM 0 HA2 GLY A 29 -12.388 -3.747 8.377 1.00 74.20 H new ATOM 0 HA3 GLY A 29 -13.837 -2.820 8.711 1.00 74.20 H new ATOM 381 N GLY A 30 -12.177 -1.982 6.029 1.00 35.43 N ATOM 382 CA GLY A 30 -12.302 -1.785 4.600 1.00 53.34 C ATOM 383 C GLY A 30 -11.509 -2.805 3.813 1.00 62.33 C ATOM 384 O GLY A 30 -10.778 -3.610 4.392 1.00 3.23 O ATOM 0 H GLY A 30 -11.330 -1.593 6.443 1.00 35.43 H new ATOM 0 HA2 GLY A 30 -13.353 -1.846 4.317 1.00 53.34 H new ATOM 0 HA3 GLY A 30 -11.960 -0.783 4.341 1.00 53.34 H new ATOM 388 N THR A 31 -11.636 -2.763 2.497 1.00 33.12 N ATOM 389 CA THR A 31 -10.960 -3.719 1.638 1.00 4.02 C ATOM 390 C THR A 31 -9.484 -3.357 1.472 1.00 12.11 C ATOM 391 O THR A 31 -9.134 -2.399 0.779 1.00 73.24 O ATOM 392 CB THR A 31 -11.635 -3.795 0.252 1.00 52.42 C ATOM 393 OG1 THR A 31 -13.030 -4.108 0.405 1.00 14.42 O ATOM 394 CG2 THR A 31 -10.971 -4.850 -0.625 1.00 61.12 C ATOM 0 H THR A 31 -12.202 -2.075 2.000 1.00 33.12 H new ATOM 0 HA THR A 31 -11.032 -4.695 2.117 1.00 4.02 H new ATOM 0 HB THR A 31 -11.525 -2.824 -0.232 1.00 52.42 H new ATOM 0 HG1 THR A 31 -13.454 -4.153 -0.477 1.00 14.42 H new ATOM 0 HG21 THR A 31 -11.467 -4.881 -1.595 1.00 61.12 H new ATOM 0 HG22 THR A 31 -9.919 -4.599 -0.763 1.00 61.12 H new ATOM 0 HG23 THR A 31 -11.051 -5.825 -0.145 1.00 61.12 H new ATOM 402 N ALA A 32 -8.629 -4.120 2.132 1.00 51.40 N ATOM 403 CA ALA A 32 -7.192 -3.945 2.006 1.00 21.35 C ATOM 404 C ALA A 32 -6.640 -4.924 0.984 1.00 0.44 C ATOM 405 O ALA A 32 -6.784 -6.139 1.136 1.00 25.34 O ATOM 406 CB ALA A 32 -6.512 -4.133 3.351 1.00 30.33 C ATOM 0 H ALA A 32 -8.907 -4.871 2.764 1.00 51.40 H new ATOM 0 HA ALA A 32 -6.989 -2.930 1.664 1.00 21.35 H new ATOM 0 HB1 ALA A 32 -5.436 -3.998 3.237 1.00 30.33 H new ATOM 0 HB2 ALA A 32 -6.897 -3.399 4.059 1.00 30.33 H new ATOM 0 HB3 ALA A 32 -6.714 -5.137 3.724 1.00 30.33 H new ATOM 412 N GLY A 33 -6.020 -4.399 -0.058 1.00 4.40 N ATOM 413 CA GLY A 33 -5.527 -5.246 -1.124 1.00 20.23 C ATOM 414 C GLY A 33 -4.038 -5.485 -1.024 1.00 23.42 C ATOM 415 O GLY A 33 -3.327 -4.732 -0.358 1.00 22.44 O ATOM 0 H GLY A 33 -5.848 -3.402 -0.187 1.00 4.40 H new ATOM 0 HA2 GLY A 33 -6.049 -6.202 -1.096 1.00 20.23 H new ATOM 0 HA3 GLY A 33 -5.755 -4.786 -2.086 1.00 20.23 H new ATOM 419 N GLU A 34 -3.566 -6.534 -1.681 1.00 33.21 N ATOM 420 CA GLU A 34 -2.149 -6.843 -1.687 1.00 33.03 C ATOM 421 C GLU A 34 -1.427 -5.949 -2.680 1.00 52.10 C ATOM 422 O GLU A 34 -2.010 -5.505 -3.670 1.00 1.45 O ATOM 423 CB GLU A 34 -1.915 -8.317 -2.015 1.00 35.02 C ATOM 424 CG GLU A 34 -2.677 -9.254 -1.096 1.00 21.13 C ATOM 425 CD GLU A 34 -2.134 -10.663 -1.109 1.00 52.24 C ATOM 426 OE1 GLU A 34 -2.407 -11.405 -2.076 1.00 13.50 O ATOM 427 OE2 GLU A 34 -1.445 -11.039 -0.140 1.00 24.12 O ATOM 0 H GLU A 34 -4.144 -7.183 -2.215 1.00 33.21 H new ATOM 0 HA GLU A 34 -1.747 -6.655 -0.691 1.00 33.03 H new ATOM 0 HB2 GLU A 34 -2.212 -8.506 -3.046 1.00 35.02 H new ATOM 0 HB3 GLU A 34 -0.849 -8.535 -1.945 1.00 35.02 H new ATOM 0 HG2 GLU A 34 -2.640 -8.866 -0.078 1.00 21.13 H new ATOM 0 HG3 GLU A 34 -3.726 -9.272 -1.393 1.00 21.13 H new ATOM 434 N VAL A 35 -0.161 -5.687 -2.408 1.00 60.31 N ATOM 435 CA VAL A 35 0.603 -4.710 -3.166 1.00 60.52 C ATOM 436 C VAL A 35 1.918 -5.289 -3.656 1.00 53.35 C ATOM 437 O VAL A 35 2.425 -6.264 -3.099 1.00 33.21 O ATOM 438 CB VAL A 35 0.902 -3.461 -2.315 1.00 21.03 C ATOM 439 CG1 VAL A 35 -0.383 -2.746 -1.929 1.00 12.14 C ATOM 440 CG2 VAL A 35 1.693 -3.844 -1.074 1.00 31.03 C ATOM 0 H VAL A 35 0.364 -6.141 -1.661 1.00 60.31 H new ATOM 0 HA VAL A 35 -0.008 -4.432 -4.025 1.00 60.52 H new ATOM 0 HB VAL A 35 1.502 -2.776 -2.914 1.00 21.03 H new ATOM 0 HG11 VAL A 35 -0.145 -1.868 -1.329 1.00 12.14 H new ATOM 0 HG12 VAL A 35 -0.912 -2.437 -2.830 1.00 12.14 H new ATOM 0 HG13 VAL A 35 -1.015 -3.420 -1.351 1.00 12.14 H new ATOM 0 HG21 VAL A 35 1.897 -2.951 -0.483 1.00 31.03 H new ATOM 0 HG22 VAL A 35 1.115 -4.550 -0.478 1.00 31.03 H new ATOM 0 HG23 VAL A 35 2.635 -4.305 -1.371 1.00 31.03 H new ATOM 450 N GLU A 36 2.441 -4.715 -4.725 1.00 63.20 N ATOM 451 CA GLU A 36 3.773 -5.045 -5.201 1.00 31.12 C ATOM 452 C GLU A 36 4.704 -3.863 -4.961 1.00 50.34 C ATOM 453 O GLU A 36 4.245 -2.730 -4.797 1.00 31.41 O ATOM 454 CB GLU A 36 3.761 -5.413 -6.686 1.00 3.41 C ATOM 455 CG GLU A 36 3.292 -4.295 -7.601 1.00 11.21 C ATOM 456 CD GLU A 36 3.551 -4.610 -9.055 1.00 75.03 C ATOM 457 OE1 GLU A 36 2.812 -5.435 -9.628 1.00 43.31 O ATOM 458 OE2 GLU A 36 4.508 -4.046 -9.629 1.00 12.52 O ATOM 0 H GLU A 36 1.958 -4.012 -5.284 1.00 63.20 H new ATOM 0 HA GLU A 36 4.131 -5.914 -4.648 1.00 31.12 H new ATOM 0 HB2 GLU A 36 4.766 -5.712 -6.983 1.00 3.41 H new ATOM 0 HB3 GLU A 36 3.115 -6.279 -6.829 1.00 3.41 H new ATOM 0 HG2 GLU A 36 2.226 -4.126 -7.451 1.00 11.21 H new ATOM 0 HG3 GLU A 36 3.802 -3.369 -7.334 1.00 11.21 H new ATOM 465 N THR A 37 5.997 -4.122 -4.927 1.00 5.42 N ATOM 466 CA THR A 37 6.971 -3.077 -4.680 1.00 32.22 C ATOM 467 C THR A 37 7.112 -2.164 -5.894 1.00 12.53 C ATOM 468 O THR A 37 7.566 -2.590 -6.962 1.00 12.03 O ATOM 469 CB THR A 37 8.339 -3.688 -4.331 1.00 12.11 C ATOM 470 OG1 THR A 37 8.225 -4.485 -3.150 1.00 34.20 O ATOM 471 CG2 THR A 37 9.392 -2.613 -4.113 1.00 33.52 C ATOM 0 H THR A 37 6.398 -5.049 -5.068 1.00 5.42 H new ATOM 0 HA THR A 37 6.617 -2.484 -3.836 1.00 32.22 H new ATOM 0 HB THR A 37 8.652 -4.307 -5.172 1.00 12.11 H new ATOM 0 HG1 THR A 37 7.281 -4.687 -2.981 1.00 34.20 H new ATOM 0 HG21 THR A 37 10.345 -3.082 -3.868 1.00 33.52 H new ATOM 0 HG22 THR A 37 9.501 -2.021 -5.022 1.00 33.52 H new ATOM 0 HG23 THR A 37 9.085 -1.964 -3.292 1.00 33.52 H new ATOM 479 N GLU A 38 6.694 -0.914 -5.729 1.00 63.40 N ATOM 480 CA GLU A 38 6.806 0.078 -6.787 1.00 72.10 C ATOM 481 C GLU A 38 8.272 0.406 -7.027 1.00 15.52 C ATOM 482 O GLU A 38 9.056 0.513 -6.085 1.00 42.33 O ATOM 483 CB GLU A 38 6.023 1.347 -6.432 1.00 35.41 C ATOM 484 CG GLU A 38 4.536 1.106 -6.219 1.00 53.41 C ATOM 485 CD GLU A 38 3.751 2.392 -6.040 1.00 14.44 C ATOM 486 OE1 GLU A 38 3.710 2.916 -4.909 1.00 70.44 O ATOM 487 OE2 GLU A 38 3.166 2.878 -7.035 1.00 71.22 O ATOM 0 H GLU A 38 6.273 -0.564 -4.868 1.00 63.40 H new ATOM 0 HA GLU A 38 6.377 -0.334 -7.701 1.00 72.10 H new ATOM 0 HB2 GLU A 38 6.445 1.783 -5.527 1.00 35.41 H new ATOM 0 HB3 GLU A 38 6.153 2.079 -7.229 1.00 35.41 H new ATOM 0 HG2 GLU A 38 4.136 0.557 -7.072 1.00 53.41 H new ATOM 0 HG3 GLU A 38 4.397 0.476 -5.341 1.00 53.41 H new ATOM 494 N THR A 39 8.644 0.554 -8.285 1.00 51.41 N ATOM 495 CA THR A 39 10.036 0.758 -8.641 1.00 33.33 C ATOM 496 C THR A 39 10.183 1.814 -9.728 1.00 42.24 C ATOM 497 O THR A 39 9.189 2.306 -10.271 1.00 33.04 O ATOM 498 CB THR A 39 10.679 -0.561 -9.119 1.00 63.43 C ATOM 499 OG1 THR A 39 9.768 -1.258 -9.982 1.00 31.21 O ATOM 500 CG2 THR A 39 11.057 -1.448 -7.941 1.00 42.51 C ATOM 0 H THR A 39 8.002 0.537 -9.077 1.00 51.41 H new ATOM 0 HA THR A 39 10.550 1.105 -7.745 1.00 33.33 H new ATOM 0 HB THR A 39 11.590 -0.319 -9.666 1.00 63.43 H new ATOM 0 HG1 THR A 39 10.180 -2.094 -10.285 1.00 31.21 H new ATOM 0 HG21 THR A 39 11.508 -2.370 -8.309 1.00 42.51 H new ATOM 0 HG22 THR A 39 11.771 -0.924 -7.305 1.00 42.51 H new ATOM 0 HG23 THR A 39 10.164 -1.686 -7.364 1.00 42.51 H new ATOM 508 N GLY A 40 11.421 2.162 -10.033 1.00 41.15 N ATOM 509 CA GLY A 40 11.682 3.127 -11.073 1.00 34.23 C ATOM 510 C GLY A 40 12.330 4.381 -10.536 1.00 1.03 C ATOM 511 O GLY A 40 13.447 4.343 -10.015 1.00 3.02 O ATOM 0 H GLY A 40 12.253 1.790 -9.575 1.00 41.15 H new ATOM 0 HA2 GLY A 40 12.329 2.680 -11.828 1.00 34.23 H new ATOM 0 HA3 GLY A 40 10.747 3.387 -11.569 1.00 34.23 H new ATOM 515 N GLU A 41 11.617 5.488 -10.635 1.00 45.20 N ATOM 516 CA GLU A 41 12.145 6.775 -10.227 1.00 74.43 C ATOM 517 C GLU A 41 11.149 7.499 -9.329 1.00 44.32 C ATOM 518 O GLU A 41 10.014 7.051 -9.155 1.00 34.42 O ATOM 519 CB GLU A 41 12.479 7.616 -11.459 1.00 63.12 C ATOM 520 CG GLU A 41 11.317 7.761 -12.422 1.00 30.32 C ATOM 521 CD GLU A 41 11.734 8.353 -13.749 1.00 3.23 C ATOM 522 OE1 GLU A 41 12.151 7.583 -14.641 1.00 42.40 O ATOM 523 OE2 GLU A 41 11.640 9.587 -13.912 1.00 10.05 O ATOM 0 H GLU A 41 10.664 5.520 -10.997 1.00 45.20 H new ATOM 0 HA GLU A 41 13.060 6.618 -9.656 1.00 74.43 H new ATOM 0 HB2 GLU A 41 12.800 8.607 -11.137 1.00 63.12 H new ATOM 0 HB3 GLU A 41 13.321 7.162 -11.982 1.00 63.12 H new ATOM 0 HG2 GLU A 41 10.865 6.784 -12.590 1.00 30.32 H new ATOM 0 HG3 GLU A 41 10.552 8.393 -11.971 1.00 30.32 H new ATOM 530 N GLY A 42 11.577 8.617 -8.768 1.00 11.30 N ATOM 531 CA GLY A 42 10.754 9.332 -7.819 1.00 51.11 C ATOM 532 C GLY A 42 11.206 9.073 -6.401 1.00 24.23 C ATOM 533 O GLY A 42 12.407 9.020 -6.133 1.00 5.33 O ATOM 0 H GLY A 42 12.484 9.044 -8.954 1.00 11.30 H new ATOM 0 HA2 GLY A 42 10.798 10.401 -8.028 1.00 51.11 H new ATOM 0 HA3 GLY A 42 9.714 9.027 -7.933 1.00 51.11 H new ATOM 537 N ALA A 43 10.261 8.911 -5.493 1.00 64.43 N ATOM 538 CA ALA A 43 10.593 8.614 -4.108 1.00 43.31 C ATOM 539 C ALA A 43 9.817 7.404 -3.595 1.00 2.05 C ATOM 540 O ALA A 43 10.136 6.855 -2.543 1.00 65.21 O ATOM 541 CB ALA A 43 10.327 9.832 -3.238 1.00 33.45 C ATOM 0 H ALA A 43 9.262 8.979 -5.686 1.00 64.43 H new ATOM 0 HA ALA A 43 11.653 8.367 -4.057 1.00 43.31 H new ATOM 0 HB1 ALA A 43 10.578 9.601 -2.203 1.00 33.45 H new ATOM 0 HB2 ALA A 43 10.939 10.666 -3.583 1.00 33.45 H new ATOM 0 HB3 ALA A 43 9.273 10.103 -3.304 1.00 33.45 H new ATOM 547 N ALA A 44 8.804 6.989 -4.346 1.00 13.42 N ATOM 548 CA ALA A 44 7.958 5.875 -3.939 1.00 2.55 C ATOM 549 C ALA A 44 8.650 4.538 -4.181 1.00 70.12 C ATOM 550 O ALA A 44 9.224 4.307 -5.245 1.00 34.40 O ATOM 551 CB ALA A 44 6.629 5.925 -4.677 1.00 0.11 C ATOM 0 H ALA A 44 8.549 7.408 -5.240 1.00 13.42 H new ATOM 0 HA ALA A 44 7.772 5.967 -2.869 1.00 2.55 H new ATOM 0 HB1 ALA A 44 6.007 5.087 -4.363 1.00 0.11 H new ATOM 0 HB2 ALA A 44 6.120 6.861 -4.447 1.00 0.11 H new ATOM 0 HB3 ALA A 44 6.806 5.863 -5.751 1.00 0.11 H new ATOM 557 N ALA A 45 8.605 3.673 -3.180 1.00 65.11 N ATOM 558 CA ALA A 45 9.201 2.350 -3.277 1.00 35.22 C ATOM 559 C ALA A 45 8.205 1.275 -2.847 1.00 24.23 C ATOM 560 O ALA A 45 8.264 0.137 -3.303 1.00 3.20 O ATOM 561 CB ALA A 45 10.461 2.279 -2.429 1.00 42.23 C ATOM 0 H ALA A 45 8.158 3.866 -2.284 1.00 65.11 H new ATOM 0 HA ALA A 45 9.469 2.167 -4.318 1.00 35.22 H new ATOM 0 HB1 ALA A 45 10.898 1.284 -2.510 1.00 42.23 H new ATOM 0 HB2 ALA A 45 11.179 3.020 -2.781 1.00 42.23 H new ATOM 0 HB3 ALA A 45 10.211 2.482 -1.388 1.00 42.23 H new ATOM 567 N TYR A 46 7.293 1.638 -1.959 1.00 10.11 N ATOM 568 CA TYR A 46 6.268 0.710 -1.501 1.00 64.31 C ATOM 569 C TYR A 46 4.901 1.361 -1.571 1.00 62.40 C ATOM 570 O TYR A 46 4.789 2.584 -1.527 1.00 43.13 O ATOM 571 CB TYR A 46 6.545 0.237 -0.071 1.00 71.42 C ATOM 572 CG TYR A 46 7.720 -0.708 0.044 1.00 34.12 C ATOM 573 CD1 TYR A 46 7.569 -2.068 -0.203 1.00 63.41 C ATOM 574 CD2 TYR A 46 8.976 -0.244 0.405 1.00 61.15 C ATOM 575 CE1 TYR A 46 8.640 -2.936 -0.098 1.00 24.30 C ATOM 576 CE2 TYR A 46 10.051 -1.103 0.513 1.00 55.13 C ATOM 577 CZ TYR A 46 9.880 -2.451 0.262 1.00 34.52 C ATOM 578 OH TYR A 46 10.952 -3.315 0.365 1.00 23.32 O ATOM 0 H TYR A 46 7.240 2.567 -1.541 1.00 10.11 H new ATOM 0 HA TYR A 46 6.288 -0.159 -2.158 1.00 64.31 H new ATOM 0 HB2 TYR A 46 6.727 1.107 0.560 1.00 71.42 H new ATOM 0 HB3 TYR A 46 5.654 -0.257 0.317 1.00 71.42 H new ATOM 0 HD1 TYR A 46 6.599 -2.453 -0.481 1.00 63.41 H new ATOM 0 HD2 TYR A 46 9.115 0.808 0.605 1.00 61.15 H new ATOM 0 HE1 TYR A 46 8.506 -3.989 -0.297 1.00 24.30 H new ATOM 0 HE2 TYR A 46 11.022 -0.723 0.793 1.00 55.13 H new ATOM 0 HH TYR A 46 11.752 -2.814 0.627 1.00 23.32 H new ATOM 588 N GLY A 47 3.867 0.545 -1.672 1.00 1.40 N ATOM 589 CA GLY A 47 2.526 1.071 -1.768 1.00 71.00 C ATOM 590 C GLY A 47 1.579 0.403 -0.795 1.00 71.31 C ATOM 591 O GLY A 47 1.723 -0.778 -0.495 1.00 32.12 O ATOM 0 H GLY A 47 3.933 -0.473 -1.689 1.00 1.40 H new ATOM 0 HA2 GLY A 47 2.544 2.144 -1.576 1.00 71.00 H new ATOM 0 HA3 GLY A 47 2.156 0.935 -2.784 1.00 71.00 H new ATOM 595 N VAL A 48 0.636 1.169 -0.284 1.00 51.22 N ATOM 596 CA VAL A 48 -0.393 0.646 0.598 1.00 73.42 C ATOM 597 C VAL A 48 -1.760 1.078 0.088 1.00 21.42 C ATOM 598 O VAL A 48 -2.131 2.245 0.213 1.00 43.14 O ATOM 599 CB VAL A 48 -0.201 1.148 2.048 1.00 33.32 C ATOM 600 CG1 VAL A 48 -1.363 0.728 2.933 1.00 21.42 C ATOM 601 CG2 VAL A 48 1.113 0.640 2.621 1.00 23.32 C ATOM 0 H VAL A 48 0.560 2.170 -0.467 1.00 51.22 H new ATOM 0 HA VAL A 48 -0.319 -0.441 0.603 1.00 73.42 H new ATOM 0 HB VAL A 48 -0.172 2.237 2.023 1.00 33.32 H new ATOM 0 HG11 VAL A 48 -1.200 1.095 3.946 1.00 21.42 H new ATOM 0 HG12 VAL A 48 -2.289 1.147 2.540 1.00 21.42 H new ATOM 0 HG13 VAL A 48 -1.434 -0.360 2.948 1.00 21.42 H new ATOM 0 HG21 VAL A 48 1.230 1.004 3.642 1.00 23.32 H new ATOM 0 HG22 VAL A 48 1.112 -0.450 2.622 1.00 23.32 H new ATOM 0 HG23 VAL A 48 1.940 1.001 2.010 1.00 23.32 H new ATOM 611 N LEU A 49 -2.504 0.157 -0.509 1.00 41.00 N ATOM 612 CA LEU A 49 -3.796 0.510 -1.079 1.00 74.20 C ATOM 613 C LEU A 49 -4.927 0.065 -0.162 1.00 61.04 C ATOM 614 O LEU A 49 -5.029 -1.107 0.212 1.00 70.12 O ATOM 615 CB LEU A 49 -3.952 -0.064 -2.503 1.00 11.04 C ATOM 616 CG LEU A 49 -4.083 -1.589 -2.630 1.00 32.35 C ATOM 617 CD1 LEU A 49 -5.551 -2.001 -2.673 1.00 1.44 C ATOM 618 CD2 LEU A 49 -3.354 -2.081 -3.872 1.00 63.00 C ATOM 0 H LEU A 49 -2.241 -0.823 -0.610 1.00 41.00 H new ATOM 0 HA LEU A 49 -3.848 1.595 -1.164 1.00 74.20 H new ATOM 0 HB2 LEU A 49 -4.833 0.391 -2.957 1.00 11.04 H new ATOM 0 HB3 LEU A 49 -3.091 0.252 -3.092 1.00 11.04 H new ATOM 0 HG LEU A 49 -3.625 -2.049 -1.754 1.00 32.35 H new ATOM 0 HD11 LEU A 49 -5.622 -3.085 -2.763 1.00 1.44 H new ATOM 0 HD12 LEU A 49 -6.046 -1.680 -1.757 1.00 1.44 H new ATOM 0 HD13 LEU A 49 -6.035 -1.533 -3.530 1.00 1.44 H new ATOM 0 HD21 LEU A 49 -3.456 -3.164 -3.949 1.00 63.00 H new ATOM 0 HD22 LEU A 49 -3.785 -1.612 -4.757 1.00 63.00 H new ATOM 0 HD23 LEU A 49 -2.298 -1.820 -3.802 1.00 63.00 H new ATOM 630 N VAL A 50 -5.759 1.018 0.217 1.00 71.34 N ATOM 631 CA VAL A 50 -6.887 0.752 1.084 1.00 13.02 C ATOM 632 C VAL A 50 -8.179 1.224 0.434 1.00 62.14 C ATOM 633 O VAL A 50 -8.330 2.400 0.089 1.00 20.11 O ATOM 634 CB VAL A 50 -6.716 1.413 2.474 1.00 24.53 C ATOM 635 CG1 VAL A 50 -5.692 0.656 3.298 1.00 14.51 C ATOM 636 CG2 VAL A 50 -6.295 2.868 2.346 1.00 13.10 C ATOM 0 H VAL A 50 -5.671 1.994 -0.067 1.00 71.34 H new ATOM 0 HA VAL A 50 -6.934 -0.326 1.235 1.00 13.02 H new ATOM 0 HB VAL A 50 -7.682 1.377 2.977 1.00 24.53 H new ATOM 0 HG11 VAL A 50 -5.584 1.133 4.272 1.00 14.51 H new ATOM 0 HG12 VAL A 50 -6.023 -0.374 3.433 1.00 14.51 H new ATOM 0 HG13 VAL A 50 -4.732 0.663 2.782 1.00 14.51 H new ATOM 0 HG21 VAL A 50 -6.184 3.303 3.339 1.00 13.10 H new ATOM 0 HG22 VAL A 50 -5.345 2.926 1.815 1.00 13.10 H new ATOM 0 HG23 VAL A 50 -7.055 3.419 1.792 1.00 13.10 H new ATOM 646 N THR A 51 -9.095 0.297 0.238 1.00 14.34 N ATOM 647 CA THR A 51 -10.369 0.609 -0.367 1.00 55.12 C ATOM 648 C THR A 51 -11.392 0.924 0.710 1.00 1.21 C ATOM 649 O THR A 51 -11.875 0.029 1.407 1.00 33.23 O ATOM 650 CB THR A 51 -10.871 -0.555 -1.238 1.00 24.23 C ATOM 651 OG1 THR A 51 -9.812 -1.008 -2.089 1.00 13.44 O ATOM 652 CG2 THR A 51 -12.057 -0.125 -2.087 1.00 60.22 C ATOM 0 H THR A 51 -8.977 -0.684 0.492 1.00 14.34 H new ATOM 0 HA THR A 51 -10.234 1.481 -1.007 1.00 55.12 H new ATOM 0 HB THR A 51 -11.191 -1.364 -0.582 1.00 24.23 H new ATOM 0 HG1 THR A 51 -10.132 -1.751 -2.642 1.00 13.44 H new ATOM 0 HG21 THR A 51 -12.394 -0.965 -2.694 1.00 60.22 H new ATOM 0 HG22 THR A 51 -12.869 0.202 -1.438 1.00 60.22 H new ATOM 0 HG23 THR A 51 -11.759 0.697 -2.738 1.00 60.22 H new ATOM 660 N ARG A 52 -11.690 2.204 0.867 1.00 3.55 N ATOM 661 CA ARG A 52 -12.672 2.640 1.842 1.00 14.35 C ATOM 662 C ARG A 52 -14.051 2.129 1.437 1.00 62.51 C ATOM 663 O ARG A 52 -14.390 2.134 0.251 1.00 33.41 O ATOM 664 CB ARG A 52 -12.683 4.169 1.952 1.00 22.44 C ATOM 665 CG ARG A 52 -12.296 4.695 3.327 1.00 44.51 C ATOM 666 CD ARG A 52 -10.845 4.395 3.663 1.00 32.00 C ATOM 667 NE ARG A 52 -10.483 4.877 4.998 1.00 15.25 N ATOM 668 CZ ARG A 52 -9.337 4.592 5.619 1.00 34.12 C ATOM 669 NH1 ARG A 52 -8.404 3.867 5.011 1.00 75.02 N ATOM 670 NH2 ARG A 52 -9.115 5.043 6.848 1.00 41.50 N ATOM 0 H ARG A 52 -11.264 2.959 0.330 1.00 3.55 H new ATOM 0 HA ARG A 52 -12.408 2.232 2.818 1.00 14.35 H new ATOM 0 HB2 ARG A 52 -11.998 4.581 1.211 1.00 22.44 H new ATOM 0 HB3 ARG A 52 -13.679 4.534 1.702 1.00 22.44 H new ATOM 0 HG2 ARG A 52 -12.461 5.772 3.363 1.00 44.51 H new ATOM 0 HG3 ARG A 52 -12.943 4.248 4.082 1.00 44.51 H new ATOM 0 HD2 ARG A 52 -10.674 3.320 3.606 1.00 32.00 H new ATOM 0 HD3 ARG A 52 -10.197 4.861 2.921 1.00 32.00 H new ATOM 0 HE ARG A 52 -11.153 5.471 5.486 1.00 15.25 H new ATOM 0 HH11 ARG A 52 -8.561 3.524 4.063 1.00 75.02 H new ATOM 0 HH12 ARG A 52 -7.530 3.653 5.492 1.00 75.02 H new ATOM 0 HH21 ARG A 52 -9.821 5.608 7.319 1.00 41.50 H new ATOM 0 HH22 ARG A 52 -8.238 4.824 7.321 1.00 41.50 H new ATOM 684 N PRO A 53 -14.862 1.677 2.409 1.00 4.14 N ATOM 685 CA PRO A 53 -16.211 1.136 2.149 1.00 20.34 C ATOM 686 C PRO A 53 -17.125 2.132 1.435 1.00 10.33 C ATOM 687 O PRO A 53 -18.216 1.784 0.987 1.00 74.53 O ATOM 688 CB PRO A 53 -16.750 0.825 3.547 1.00 44.40 C ATOM 689 CG PRO A 53 -15.538 0.678 4.401 1.00 1.24 C ATOM 690 CD PRO A 53 -14.526 1.636 3.843 1.00 60.34 C ATOM 0 HA PRO A 53 -16.172 0.271 1.488 1.00 20.34 H new ATOM 0 HB2 PRO A 53 -17.394 1.626 3.909 1.00 44.40 H new ATOM 0 HB3 PRO A 53 -17.346 -0.088 3.547 1.00 44.40 H new ATOM 0 HG2 PRO A 53 -15.763 0.909 5.442 1.00 1.24 H new ATOM 0 HG3 PRO A 53 -15.163 -0.345 4.376 1.00 1.24 H new ATOM 0 HD2 PRO A 53 -14.605 2.620 4.304 1.00 60.34 H new ATOM 0 HD3 PRO A 53 -13.507 1.288 4.009 1.00 60.34 H new ATOM 698 N ASP A 54 -16.665 3.372 1.331 1.00 2.31 N ATOM 699 CA ASP A 54 -17.402 4.418 0.635 1.00 61.42 C ATOM 700 C ASP A 54 -17.305 4.225 -0.873 1.00 51.44 C ATOM 701 O ASP A 54 -18.042 4.847 -1.640 1.00 72.12 O ATOM 702 CB ASP A 54 -16.848 5.790 1.015 1.00 13.33 C ATOM 703 CG ASP A 54 -16.681 5.946 2.510 1.00 41.35 C ATOM 704 OD1 ASP A 54 -17.670 6.273 3.198 1.00 51.32 O ATOM 705 OD2 ASP A 54 -15.563 5.715 3.011 1.00 53.10 O ATOM 0 H ASP A 54 -15.776 3.680 1.724 1.00 2.31 H new ATOM 0 HA ASP A 54 -18.449 4.358 0.931 1.00 61.42 H new ATOM 0 HB2 ASP A 54 -15.885 5.939 0.526 1.00 13.33 H new ATOM 0 HB3 ASP A 54 -17.517 6.566 0.643 1.00 13.33 H new ATOM 710 N GLY A 55 -16.383 3.369 -1.295 1.00 1.21 N ATOM 711 CA GLY A 55 -16.227 3.085 -2.704 1.00 41.35 C ATOM 712 C GLY A 55 -15.102 3.879 -3.336 1.00 5.23 C ATOM 713 O GLY A 55 -15.184 4.261 -4.505 1.00 2.22 O ATOM 0 H GLY A 55 -15.740 2.866 -0.683 1.00 1.21 H new ATOM 0 HA2 GLY A 55 -16.035 2.020 -2.837 1.00 41.35 H new ATOM 0 HA3 GLY A 55 -17.160 3.308 -3.222 1.00 41.35 H new ATOM 717 N THR A 56 -14.059 4.142 -2.565 1.00 62.22 N ATOM 718 CA THR A 56 -12.921 4.895 -3.063 1.00 53.13 C ATOM 719 C THR A 56 -11.620 4.169 -2.720 1.00 3.25 C ATOM 720 O THR A 56 -11.504 3.552 -1.657 1.00 32.14 O ATOM 721 CB THR A 56 -12.905 6.337 -2.494 1.00 43.14 C ATOM 722 OG1 THR A 56 -11.889 7.117 -3.134 1.00 23.24 O ATOM 723 CG2 THR A 56 -12.677 6.342 -0.987 1.00 32.15 C ATOM 0 H THR A 56 -13.978 3.845 -1.593 1.00 62.22 H new ATOM 0 HA THR A 56 -13.011 4.968 -4.147 1.00 53.13 H new ATOM 0 HB THR A 56 -13.882 6.777 -2.695 1.00 43.14 H new ATOM 0 HG1 THR A 56 -11.893 8.025 -2.765 1.00 23.24 H new ATOM 0 HG21 THR A 56 -12.672 7.369 -0.623 1.00 32.15 H new ATOM 0 HG22 THR A 56 -13.477 5.787 -0.496 1.00 32.15 H new ATOM 0 HG23 THR A 56 -11.719 5.873 -0.762 1.00 32.15 H new ATOM 731 N ARG A 57 -10.656 4.220 -3.628 1.00 5.30 N ATOM 732 CA ARG A 57 -9.394 3.525 -3.431 1.00 52.53 C ATOM 733 C ARG A 57 -8.290 4.524 -3.126 1.00 62.32 C ATOM 734 O ARG A 57 -7.995 5.406 -3.933 1.00 75.14 O ATOM 735 CB ARG A 57 -9.022 2.711 -4.673 1.00 24.10 C ATOM 736 CG ARG A 57 -7.910 1.699 -4.431 1.00 25.13 C ATOM 737 CD ARG A 57 -7.467 1.025 -5.721 1.00 54.21 C ATOM 738 NE ARG A 57 -6.380 1.747 -6.387 1.00 74.44 N ATOM 739 CZ ARG A 57 -5.710 1.271 -7.438 1.00 33.14 C ATOM 740 NH1 ARG A 57 -6.115 0.156 -8.034 1.00 63.41 N ATOM 741 NH2 ARG A 57 -4.654 1.924 -7.911 1.00 23.41 N ATOM 0 H ARG A 57 -10.724 4.734 -4.506 1.00 5.30 H new ATOM 0 HA ARG A 57 -9.509 2.843 -2.588 1.00 52.53 H new ATOM 0 HB2 ARG A 57 -9.908 2.186 -5.031 1.00 24.10 H new ATOM 0 HB3 ARG A 57 -8.714 3.394 -5.465 1.00 24.10 H new ATOM 0 HG2 ARG A 57 -7.058 2.199 -3.971 1.00 25.13 H new ATOM 0 HG3 ARG A 57 -8.254 0.943 -3.726 1.00 25.13 H new ATOM 0 HD2 ARG A 57 -7.143 0.008 -5.503 1.00 54.21 H new ATOM 0 HD3 ARG A 57 -8.318 0.950 -6.399 1.00 54.21 H new ATOM 0 HE ARG A 57 -6.121 2.665 -6.027 1.00 74.44 H new ATOM 0 HH11 ARG A 57 -6.938 -0.337 -7.688 1.00 63.41 H new ATOM 0 HH12 ARG A 57 -5.603 -0.208 -8.838 1.00 63.41 H new ATOM 0 HH21 ARG A 57 -4.352 2.793 -7.470 1.00 23.41 H new ATOM 0 HH22 ARG A 57 -4.145 1.556 -8.715 1.00 23.41 H new ATOM 755 N VAL A 58 -7.684 4.383 -1.962 1.00 44.20 N ATOM 756 CA VAL A 58 -6.596 5.257 -1.563 1.00 11.41 C ATOM 757 C VAL A 58 -5.289 4.478 -1.525 1.00 73.22 C ATOM 758 O VAL A 58 -5.136 3.551 -0.728 1.00 71.11 O ATOM 759 CB VAL A 58 -6.852 5.893 -0.178 1.00 41.13 C ATOM 760 CG1 VAL A 58 -5.718 6.831 0.205 1.00 40.13 C ATOM 761 CG2 VAL A 58 -8.182 6.631 -0.160 1.00 25.11 C ATOM 0 H VAL A 58 -7.927 3.670 -1.275 1.00 44.20 H new ATOM 0 HA VAL A 58 -6.532 6.058 -2.300 1.00 11.41 H new ATOM 0 HB VAL A 58 -6.895 5.090 0.558 1.00 41.13 H new ATOM 0 HG11 VAL A 58 -5.921 7.266 1.183 1.00 40.13 H new ATOM 0 HG12 VAL A 58 -4.782 6.274 0.243 1.00 40.13 H new ATOM 0 HG13 VAL A 58 -5.637 7.626 -0.536 1.00 40.13 H new ATOM 0 HG21 VAL A 58 -8.341 7.070 0.825 1.00 25.11 H new ATOM 0 HG22 VAL A 58 -8.170 7.420 -0.912 1.00 25.11 H new ATOM 0 HG23 VAL A 58 -8.989 5.932 -0.380 1.00 25.11 H new ATOM 771 N GLU A 59 -4.361 4.834 -2.400 1.00 2.13 N ATOM 772 CA GLU A 59 -3.061 4.189 -2.421 1.00 42.53 C ATOM 773 C GLU A 59 -2.004 5.102 -1.810 1.00 50.14 C ATOM 774 O GLU A 59 -1.680 6.164 -2.347 1.00 34.11 O ATOM 775 CB GLU A 59 -2.669 3.766 -3.844 1.00 72.44 C ATOM 776 CG GLU A 59 -2.802 4.863 -4.888 1.00 64.12 C ATOM 777 CD GLU A 59 -2.329 4.416 -6.254 1.00 5.50 C ATOM 778 OE1 GLU A 59 -1.104 4.470 -6.507 1.00 43.52 O ATOM 779 OE2 GLU A 59 -3.176 4.001 -7.072 1.00 21.20 O ATOM 0 H GLU A 59 -4.485 5.564 -3.102 1.00 2.13 H new ATOM 0 HA GLU A 59 -3.123 3.283 -1.818 1.00 42.53 H new ATOM 0 HB2 GLU A 59 -1.637 3.415 -3.834 1.00 72.44 H new ATOM 0 HB3 GLU A 59 -3.290 2.921 -4.142 1.00 72.44 H new ATOM 0 HG2 GLU A 59 -3.844 5.177 -4.951 1.00 64.12 H new ATOM 0 HG3 GLU A 59 -2.226 5.733 -4.573 1.00 64.12 H new ATOM 786 N VAL A 60 -1.502 4.690 -0.660 1.00 1.31 N ATOM 787 CA VAL A 60 -0.484 5.442 0.050 1.00 1.32 C ATOM 788 C VAL A 60 0.899 5.016 -0.423 1.00 63.12 C ATOM 789 O VAL A 60 1.243 3.837 -0.393 1.00 63.23 O ATOM 790 CB VAL A 60 -0.599 5.240 1.577 1.00 13.13 C ATOM 791 CG1 VAL A 60 0.375 6.144 2.317 1.00 73.53 C ATOM 792 CG2 VAL A 60 -2.024 5.492 2.046 1.00 4.50 C ATOM 0 H VAL A 60 -1.787 3.829 -0.194 1.00 1.31 H new ATOM 0 HA VAL A 60 -0.635 6.500 -0.165 1.00 1.32 H new ATOM 0 HB VAL A 60 -0.341 4.205 1.802 1.00 13.13 H new ATOM 0 HG11 VAL A 60 0.276 5.984 3.391 1.00 73.53 H new ATOM 0 HG12 VAL A 60 1.394 5.911 2.008 1.00 73.53 H new ATOM 0 HG13 VAL A 60 0.154 7.185 2.083 1.00 73.53 H new ATOM 0 HG21 VAL A 60 -2.084 5.344 3.124 1.00 4.50 H new ATOM 0 HG22 VAL A 60 -2.311 6.515 1.803 1.00 4.50 H new ATOM 0 HG23 VAL A 60 -2.700 4.797 1.547 1.00 4.50 H new ATOM 802 N HIS A 61 1.677 5.981 -0.871 1.00 21.12 N ATOM 803 CA HIS A 61 2.995 5.715 -1.423 1.00 41.32 C ATOM 804 C HIS A 61 4.069 5.904 -0.363 1.00 54.34 C ATOM 805 O HIS A 61 4.183 6.976 0.233 1.00 20.30 O ATOM 806 CB HIS A 61 3.255 6.636 -2.614 1.00 64.14 C ATOM 807 CG HIS A 61 2.311 6.408 -3.764 1.00 21.01 C ATOM 808 ND1 HIS A 61 1.620 7.422 -4.398 1.00 74.22 N ATOM 809 CD2 HIS A 61 1.930 5.264 -4.384 1.00 10.21 C ATOM 810 CE1 HIS A 61 0.864 6.910 -5.350 1.00 13.24 C ATOM 811 NE2 HIS A 61 1.028 5.604 -5.363 1.00 31.33 N ATOM 0 H HIS A 61 1.417 6.967 -0.864 1.00 21.12 H new ATOM 0 HA HIS A 61 3.030 4.679 -1.761 1.00 41.32 H new ATOM 0 HB2 HIS A 61 3.173 7.673 -2.287 1.00 64.14 H new ATOM 0 HB3 HIS A 61 4.278 6.491 -2.960 1.00 64.14 H new ATOM 0 HD1 HIS A 61 1.684 8.413 -4.166 1.00 74.22 H new ATOM 0 HD2 HIS A 61 2.273 4.267 -4.151 1.00 10.21 H new ATOM 0 HE1 HIS A 61 0.217 7.470 -6.010 1.00 13.24 H new ATOM 820 N LEU A 62 4.839 4.854 -0.133 1.00 51.13 N ATOM 821 CA LEU A 62 5.876 4.848 0.894 1.00 64.14 C ATOM 822 C LEU A 62 7.254 4.848 0.257 1.00 34.41 C ATOM 823 O LEU A 62 7.420 4.390 -0.875 1.00 55.25 O ATOM 824 CB LEU A 62 5.739 3.604 1.780 1.00 13.23 C ATOM 825 CG LEU A 62 4.741 3.686 2.947 1.00 30.32 C ATOM 826 CD1 LEU A 62 3.588 4.626 2.651 1.00 12.21 C ATOM 827 CD2 LEU A 62 4.199 2.307 3.244 1.00 12.54 C ATOM 0 H LEU A 62 4.765 3.979 -0.652 1.00 51.13 H new ATOM 0 HA LEU A 62 5.756 5.746 1.501 1.00 64.14 H new ATOM 0 HB2 LEU A 62 5.450 2.766 1.145 1.00 13.23 H new ATOM 0 HB3 LEU A 62 6.721 3.370 2.190 1.00 13.23 H new ATOM 0 HG LEU A 62 5.277 4.081 3.810 1.00 30.32 H new ATOM 0 HD11 LEU A 62 2.910 4.650 3.504 1.00 12.21 H new ATOM 0 HD12 LEU A 62 3.974 5.628 2.465 1.00 12.21 H new ATOM 0 HD13 LEU A 62 3.050 4.276 1.770 1.00 12.21 H new ATOM 0 HD21 LEU A 62 3.492 2.365 4.071 1.00 12.54 H new ATOM 0 HD22 LEU A 62 3.694 1.917 2.361 1.00 12.54 H new ATOM 0 HD23 LEU A 62 5.021 1.644 3.515 1.00 12.54 H new ATOM 839 N ASP A 63 8.238 5.344 0.985 1.00 74.30 N ATOM 840 CA ASP A 63 9.614 5.318 0.510 1.00 4.31 C ATOM 841 C ASP A 63 10.322 4.058 0.995 1.00 61.13 C ATOM 842 O ASP A 63 9.682 3.102 1.443 1.00 30.43 O ATOM 843 CB ASP A 63 10.385 6.566 0.966 1.00 61.41 C ATOM 844 CG ASP A 63 10.521 6.669 2.470 1.00 24.42 C ATOM 845 OD1 ASP A 63 11.457 6.064 3.025 1.00 32.42 O ATOM 846 OD2 ASP A 63 9.706 7.366 3.098 1.00 22.30 O ATOM 0 H ASP A 63 8.113 5.769 1.904 1.00 74.30 H new ATOM 0 HA ASP A 63 9.589 5.314 -0.580 1.00 4.31 H new ATOM 0 HB2 ASP A 63 11.379 6.555 0.518 1.00 61.41 H new ATOM 0 HB3 ASP A 63 9.877 7.455 0.592 1.00 61.41 H new ATOM 851 N ARG A 64 11.645 4.072 0.909 1.00 1.45 N ATOM 852 CA ARG A 64 12.472 2.913 1.241 1.00 64.53 C ATOM 853 C ARG A 64 12.323 2.532 2.711 1.00 34.41 C ATOM 854 O ARG A 64 12.477 1.371 3.082 1.00 61.43 O ATOM 855 CB ARG A 64 13.942 3.230 0.977 1.00 21.04 C ATOM 856 CG ARG A 64 14.171 4.186 -0.181 1.00 54.11 C ATOM 857 CD ARG A 64 15.408 5.028 0.060 1.00 3.44 C ATOM 858 NE ARG A 64 15.395 5.620 1.398 1.00 10.40 N ATOM 859 CZ ARG A 64 15.982 6.769 1.722 1.00 65.23 C ATOM 860 NH1 ARG A 64 16.664 7.461 0.813 1.00 73.23 N ATOM 861 NH2 ARG A 64 15.893 7.216 2.965 1.00 11.41 N ATOM 0 H ARG A 64 12.179 4.887 0.607 1.00 1.45 H new ATOM 0 HA ARG A 64 12.141 2.082 0.618 1.00 64.53 H new ATOM 0 HB2 ARG A 64 14.378 3.658 1.880 1.00 21.04 H new ATOM 0 HB3 ARG A 64 14.473 2.299 0.777 1.00 21.04 H new ATOM 0 HG2 ARG A 64 14.282 3.623 -1.108 1.00 54.11 H new ATOM 0 HG3 ARG A 64 13.302 4.833 -0.303 1.00 54.11 H new ATOM 0 HD2 ARG A 64 16.299 4.412 -0.059 1.00 3.44 H new ATOM 0 HD3 ARG A 64 15.465 5.818 -0.689 1.00 3.44 H new ATOM 0 HE ARG A 64 14.901 5.116 2.134 1.00 10.40 H new ATOM 0 HH11 ARG A 64 16.740 7.112 -0.142 1.00 73.23 H new ATOM 0 HH12 ARG A 64 17.110 8.341 1.071 1.00 73.23 H new ATOM 0 HH21 ARG A 64 15.378 6.681 3.664 1.00 11.41 H new ATOM 0 HH22 ARG A 64 16.339 8.096 3.224 1.00 11.41 H new ATOM 875 N ASP A 65 12.036 3.521 3.545 1.00 4.13 N ATOM 876 CA ASP A 65 11.996 3.317 4.984 1.00 13.51 C ATOM 877 C ASP A 65 10.566 3.160 5.481 1.00 64.01 C ATOM 878 O ASP A 65 10.302 3.294 6.675 1.00 21.33 O ATOM 879 CB ASP A 65 12.688 4.477 5.702 1.00 41.25 C ATOM 880 CG ASP A 65 14.164 4.561 5.362 1.00 32.23 C ATOM 881 OD1 ASP A 65 14.961 3.821 5.973 1.00 61.03 O ATOM 882 OD2 ASP A 65 14.536 5.352 4.468 1.00 53.33 O ATOM 0 H ASP A 65 11.827 4.474 3.248 1.00 4.13 H new ATOM 0 HA ASP A 65 12.530 2.394 5.209 1.00 13.51 H new ATOM 0 HB2 ASP A 65 12.200 5.413 5.430 1.00 41.25 H new ATOM 0 HB3 ASP A 65 12.571 4.357 6.779 1.00 41.25 H new ATOM 887 N PHE A 66 9.654 2.874 4.549 1.00 20.01 N ATOM 888 CA PHE A 66 8.263 2.541 4.875 1.00 55.35 C ATOM 889 C PHE A 66 7.508 3.756 5.420 1.00 71.11 C ATOM 890 O PHE A 66 6.464 3.617 6.057 1.00 62.33 O ATOM 891 CB PHE A 66 8.222 1.389 5.893 1.00 75.11 C ATOM 892 CG PHE A 66 7.180 0.342 5.609 1.00 54.14 C ATOM 893 CD1 PHE A 66 5.857 0.537 5.967 1.00 3.44 C ATOM 894 CD2 PHE A 66 7.534 -0.846 4.987 1.00 44.12 C ATOM 895 CE1 PHE A 66 4.904 -0.431 5.710 1.00 62.23 C ATOM 896 CE2 PHE A 66 6.586 -1.818 4.727 1.00 34.43 C ATOM 897 CZ PHE A 66 5.270 -1.608 5.089 1.00 23.33 C ATOM 0 H PHE A 66 9.857 2.866 3.549 1.00 20.01 H new ATOM 0 HA PHE A 66 7.768 2.227 3.956 1.00 55.35 H new ATOM 0 HB2 PHE A 66 9.201 0.911 5.921 1.00 75.11 H new ATOM 0 HB3 PHE A 66 8.041 1.804 6.885 1.00 75.11 H new ATOM 0 HD1 PHE A 66 5.566 1.456 6.453 1.00 3.44 H new ATOM 0 HD2 PHE A 66 8.562 -1.014 4.702 1.00 44.12 H new ATOM 0 HE1 PHE A 66 3.875 -0.267 5.995 1.00 62.23 H new ATOM 0 HE2 PHE A 66 6.874 -2.739 4.242 1.00 34.43 H new ATOM 0 HZ PHE A 66 4.527 -2.365 4.886 1.00 23.33 H new ATOM 907 N ARG A 67 8.024 4.947 5.147 1.00 23.55 N ATOM 908 CA ARG A 67 7.394 6.175 5.611 1.00 0.22 C ATOM 909 C ARG A 67 6.403 6.693 4.573 1.00 33.23 C ATOM 910 O ARG A 67 6.609 6.532 3.371 1.00 63.41 O ATOM 911 CB ARG A 67 8.461 7.233 5.907 1.00 70.02 C ATOM 912 CG ARG A 67 7.895 8.606 6.226 1.00 61.42 C ATOM 913 CD ARG A 67 8.997 9.627 6.440 1.00 24.12 C ATOM 914 NE ARG A 67 9.752 9.371 7.662 1.00 31.23 N ATOM 915 CZ ARG A 67 11.080 9.287 7.714 1.00 44.43 C ATOM 916 NH1 ARG A 67 11.803 9.405 6.606 1.00 11.23 N ATOM 917 NH2 ARG A 67 11.685 9.080 8.880 1.00 23.53 N ATOM 0 H ARG A 67 8.877 5.088 4.606 1.00 23.55 H new ATOM 0 HA ARG A 67 6.847 5.962 6.529 1.00 0.22 H new ATOM 0 HB2 ARG A 67 9.068 6.897 6.747 1.00 70.02 H new ATOM 0 HB3 ARG A 67 9.125 7.316 5.047 1.00 70.02 H new ATOM 0 HG2 ARG A 67 7.249 8.932 5.411 1.00 61.42 H new ATOM 0 HG3 ARG A 67 7.275 8.546 7.120 1.00 61.42 H new ATOM 0 HD2 ARG A 67 9.674 9.613 5.586 1.00 24.12 H new ATOM 0 HD3 ARG A 67 8.562 10.625 6.486 1.00 24.12 H new ATOM 0 HE ARG A 67 9.230 9.249 8.530 1.00 31.23 H new ATOM 0 HH11 ARG A 67 11.341 9.561 5.710 1.00 11.23 H new ATOM 0 HH12 ARG A 67 12.820 9.340 6.651 1.00 11.23 H new ATOM 0 HH21 ARG A 67 11.132 8.986 9.732 1.00 23.53 H new ATOM 0 HH22 ARG A 67 12.702 9.015 8.922 1.00 23.53 H new ATOM 931 N VAL A 68 5.317 7.297 5.050 1.00 1.51 N ATOM 932 CA VAL A 68 4.303 7.857 4.171 1.00 52.01 C ATOM 933 C VAL A 68 4.854 9.052 3.395 1.00 5.11 C ATOM 934 O VAL A 68 5.416 9.987 3.974 1.00 32.54 O ATOM 935 CB VAL A 68 3.034 8.271 4.963 1.00 64.53 C ATOM 936 CG1 VAL A 68 3.377 9.213 6.108 1.00 5.13 C ATOM 937 CG2 VAL A 68 2.000 8.905 4.041 1.00 34.25 C ATOM 0 H VAL A 68 5.120 7.409 6.044 1.00 1.51 H new ATOM 0 HA VAL A 68 4.022 7.080 3.461 1.00 52.01 H new ATOM 0 HB VAL A 68 2.605 7.365 5.391 1.00 64.53 H new ATOM 0 HG11 VAL A 68 2.466 9.483 6.642 1.00 5.13 H new ATOM 0 HG12 VAL A 68 4.066 8.718 6.793 1.00 5.13 H new ATOM 0 HG13 VAL A 68 3.845 10.113 5.711 1.00 5.13 H new ATOM 0 HG21 VAL A 68 1.120 9.186 4.620 1.00 34.25 H new ATOM 0 HG22 VAL A 68 2.426 9.793 3.573 1.00 34.25 H new ATOM 0 HG23 VAL A 68 1.713 8.190 3.270 1.00 34.25 H new ATOM 947 N LEU A 69 4.721 8.998 2.080 1.00 25.04 N ATOM 948 CA LEU A 69 5.139 10.097 1.228 1.00 0.31 C ATOM 949 C LEU A 69 3.945 10.757 0.567 1.00 72.22 C ATOM 950 O LEU A 69 3.665 11.934 0.787 1.00 70.13 O ATOM 951 CB LEU A 69 6.093 9.613 0.139 1.00 1.15 C ATOM 952 CG LEU A 69 7.411 9.017 0.623 1.00 51.42 C ATOM 953 CD1 LEU A 69 8.300 8.711 -0.565 1.00 44.34 C ATOM 954 CD2 LEU A 69 8.111 9.967 1.584 1.00 3.42 C ATOM 0 H LEU A 69 4.326 8.202 1.579 1.00 25.04 H new ATOM 0 HA LEU A 69 5.649 10.820 1.865 1.00 0.31 H new ATOM 0 HB2 LEU A 69 5.577 8.864 -0.462 1.00 1.15 H new ATOM 0 HB3 LEU A 69 6.316 10.452 -0.520 1.00 1.15 H new ATOM 0 HG LEU A 69 7.203 8.091 1.158 1.00 51.42 H new ATOM 0 HD11 LEU A 69 9.241 8.285 -0.215 1.00 44.34 H new ATOM 0 HD12 LEU A 69 7.800 7.997 -1.219 1.00 44.34 H new ATOM 0 HD13 LEU A 69 8.500 9.630 -1.116 1.00 44.34 H new ATOM 0 HD21 LEU A 69 9.049 9.522 1.917 1.00 3.42 H new ATOM 0 HD22 LEU A 69 8.316 10.910 1.078 1.00 3.42 H new ATOM 0 HD23 LEU A 69 7.470 10.150 2.446 1.00 3.42 H new ATOM 966 N ASP A 70 3.231 9.979 -0.227 1.00 64.01 N ATOM 967 CA ASP A 70 2.205 10.524 -1.102 1.00 45.32 C ATOM 968 C ASP A 70 0.906 9.735 -0.991 1.00 11.22 C ATOM 969 O ASP A 70 0.922 8.509 -0.903 1.00 72.10 O ATOM 970 CB ASP A 70 2.720 10.511 -2.542 1.00 41.15 C ATOM 971 CG ASP A 70 1.671 10.903 -3.557 1.00 23.14 C ATOM 972 OD1 ASP A 70 1.284 12.089 -3.598 1.00 20.51 O ATOM 973 OD2 ASP A 70 1.253 10.029 -4.337 1.00 3.22 O ATOM 0 H ASP A 70 3.342 8.967 -0.285 1.00 64.01 H new ATOM 0 HA ASP A 70 1.989 11.548 -0.798 1.00 45.32 H new ATOM 0 HB2 ASP A 70 3.567 11.193 -2.624 1.00 41.15 H new ATOM 0 HB3 ASP A 70 3.090 9.513 -2.779 1.00 41.15 H new ATOM 978 N THR A 71 -0.212 10.441 -0.997 1.00 32.41 N ATOM 979 CA THR A 71 -1.516 9.815 -0.866 1.00 31.55 C ATOM 980 C THR A 71 -2.350 10.059 -2.119 1.00 72.31 C ATOM 981 O THR A 71 -2.763 11.189 -2.385 1.00 73.30 O ATOM 982 CB THR A 71 -2.265 10.371 0.359 1.00 24.10 C ATOM 983 OG1 THR A 71 -1.388 10.403 1.493 1.00 14.42 O ATOM 984 CG2 THR A 71 -3.484 9.528 0.686 1.00 15.33 C ATOM 0 H THR A 71 -0.242 11.456 -1.092 1.00 32.41 H new ATOM 0 HA THR A 71 -1.363 8.744 -0.735 1.00 31.55 H new ATOM 0 HB THR A 71 -2.598 11.381 0.121 1.00 24.10 H new ATOM 0 HG1 THR A 71 -1.869 10.759 2.269 1.00 14.42 H new ATOM 0 HG21 THR A 71 -3.992 9.945 1.555 1.00 15.33 H new ATOM 0 HG22 THR A 71 -4.164 9.526 -0.166 1.00 15.33 H new ATOM 0 HG23 THR A 71 -3.172 8.506 0.904 1.00 15.33 H new ATOM 992 N GLU A 72 -2.585 9.007 -2.891 1.00 54.23 N ATOM 993 CA GLU A 72 -3.337 9.131 -4.131 1.00 61.33 C ATOM 994 C GLU A 72 -4.654 8.370 -4.074 1.00 64.23 C ATOM 995 O GLU A 72 -4.674 7.152 -3.904 1.00 54.24 O ATOM 996 CB GLU A 72 -2.511 8.625 -5.314 1.00 64.03 C ATOM 997 CG GLU A 72 -1.550 9.656 -5.876 1.00 61.02 C ATOM 998 CD GLU A 72 -2.268 10.835 -6.497 1.00 52.03 C ATOM 999 OE1 GLU A 72 -2.863 10.670 -7.581 1.00 2.12 O ATOM 1000 OE2 GLU A 72 -2.240 11.935 -5.908 1.00 64.14 O ATOM 0 H GLU A 72 -2.267 8.061 -2.681 1.00 54.23 H new ATOM 0 HA GLU A 72 -3.559 10.190 -4.265 1.00 61.33 H new ATOM 0 HB2 GLU A 72 -1.945 7.747 -5.001 1.00 64.03 H new ATOM 0 HB3 GLU A 72 -3.187 8.303 -6.106 1.00 64.03 H new ATOM 0 HG2 GLU A 72 -0.895 10.011 -5.080 1.00 61.02 H new ATOM 0 HG3 GLU A 72 -0.914 9.185 -6.626 1.00 61.02 H new ATOM 1007 N PRO A 73 -5.779 9.087 -4.187 1.00 1.14 N ATOM 1008 CA PRO A 73 -7.082 8.478 -4.399 1.00 42.33 C ATOM 1009 C PRO A 73 -7.286 8.186 -5.881 1.00 44.22 C ATOM 1010 O PRO A 73 -7.699 9.061 -6.645 1.00 22.40 O ATOM 1011 CB PRO A 73 -8.077 9.546 -3.909 1.00 31.52 C ATOM 1012 CG PRO A 73 -7.252 10.731 -3.495 1.00 33.42 C ATOM 1013 CD PRO A 73 -5.886 10.544 -4.097 1.00 24.22 C ATOM 0 HA PRO A 73 -7.202 7.529 -3.876 1.00 42.33 H new ATOM 0 HB2 PRO A 73 -8.778 9.817 -4.699 1.00 31.52 H new ATOM 0 HB3 PRO A 73 -8.668 9.172 -3.073 1.00 31.52 H new ATOM 0 HG2 PRO A 73 -7.705 11.658 -3.846 1.00 33.42 H new ATOM 0 HG3 PRO A 73 -7.190 10.798 -2.409 1.00 33.42 H new ATOM 0 HD2 PRO A 73 -5.805 11.018 -5.075 1.00 24.22 H new ATOM 0 HD3 PRO A 73 -5.104 10.971 -3.469 1.00 24.22 H new ATOM 1021 N ALA A 74 -6.962 6.970 -6.291 1.00 42.33 N ATOM 1022 CA ALA A 74 -6.955 6.625 -7.705 1.00 73.02 C ATOM 1023 C ALA A 74 -7.836 5.418 -7.983 1.00 32.02 C ATOM 1024 O ALA A 74 -7.968 4.525 -7.143 1.00 34.30 O ATOM 1025 CB ALA A 74 -5.533 6.359 -8.178 1.00 51.34 C ATOM 0 H ALA A 74 -6.701 6.207 -5.667 1.00 42.33 H new ATOM 0 HA ALA A 74 -7.360 7.472 -8.258 1.00 73.02 H new ATOM 0 HB1 ALA A 74 -5.544 6.102 -9.237 1.00 51.34 H new ATOM 0 HB2 ALA A 74 -4.926 7.252 -8.027 1.00 51.34 H new ATOM 0 HB3 ALA A 74 -5.109 5.532 -7.609 1.00 51.34 H new ATOM 1031 N ASP A 75 -8.445 5.400 -9.161 1.00 53.53 N ATOM 1032 CA ASP A 75 -9.280 4.282 -9.572 1.00 22.35 C ATOM 1033 C ASP A 75 -8.586 3.494 -10.679 1.00 41.33 C ATOM 1034 O ASP A 75 -7.747 4.036 -11.399 1.00 32.43 O ATOM 1035 CB ASP A 75 -10.650 4.779 -10.041 1.00 64.24 C ATOM 1036 CG ASP A 75 -11.564 3.651 -10.471 1.00 4.32 C ATOM 1037 OD1 ASP A 75 -12.026 2.885 -9.598 1.00 55.04 O ATOM 1038 OD2 ASP A 75 -11.821 3.523 -11.684 1.00 23.02 O ATOM 0 H ASP A 75 -8.375 6.149 -9.849 1.00 53.53 H new ATOM 0 HA ASP A 75 -9.433 3.624 -8.717 1.00 22.35 H new ATOM 0 HB2 ASP A 75 -11.125 5.339 -9.235 1.00 64.24 H new ATOM 0 HB3 ASP A 75 -10.516 5.470 -10.873 1.00 64.24 H new