USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 489 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 Set 1.1: A 19 HIS : no HE2:sc= -0.593 K(o=-0.9,f=-4.7!) USER MOD Set 1.2: A 49 LYS NZ :NH3+ -127:sc= -0.309 (180deg=0) USER MOD Set 2.1: A 46 ASN : amide:sc= -0.624 K(o=-2.3,f=-3.7) USER MOD Set 2.2: A 47 HIS : no HD1:sc= -1.69 K(o=-2.3,f=-3.2) USER MOD Set 3.1: A 23 ASN : amide:sc= -3.67 K(o=-7.8,f=-11!) USER MOD Set 3.2: A 43 GLN : amide:sc= -2.68 K(o=-7.8,f=-9.2!) USER MOD Set 3.3: A 44 ASN : amide:sc= -1.46 K(o=-7.8,f=-8.5!) USER MOD Single : A 1 VAL N :NH3+ 160:sc= -0.147 (180deg=-0.56) USER MOD Single : A 5 SER OG : rot 83:sc= 0.0692 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.948 X(o=-0.95,f=-1.1) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 142:sc= 0.715 (180deg=-1.26) USER MOD Single : A 40 TYR OH : rot 30:sc= -2.73 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 47:sc= -1.88 USER MOD Single : A 54 HIS : no HD1:sc= -0.241 X(o=-0.24,f=-0.068) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= -0.113 X(o=-0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -1.833 -5.795 3.816 1.00 2.30 N ATOM 2 CA VAL A 1 -2.371 -4.949 4.875 1.00 74.14 C ATOM 3 C VAL A 1 -3.818 -5.314 5.187 1.00 73.20 C ATOM 4 O VAL A 1 -4.536 -5.875 4.358 1.00 0.34 O ATOM 5 CB VAL A 1 -2.301 -3.459 4.493 1.00 44.41 C ATOM 6 CG1 VAL A 1 -0.885 -2.930 4.664 1.00 24.11 C ATOM 7 CG2 VAL A 1 -2.787 -3.250 3.067 1.00 73.52 C ATOM 0 H1 VAL A 1 -1.004 -5.333 3.390 1.00 2.30 H new ATOM 0 H2 VAL A 1 -1.551 -6.713 4.215 1.00 2.30 H new ATOM 0 H3 VAL A 1 -2.560 -5.943 3.087 1.00 2.30 H new ATOM 0 HA VAL A 1 -1.757 -5.119 5.759 1.00 74.14 H new ATOM 0 HB VAL A 1 -2.956 -2.900 5.161 1.00 44.41 H new ATOM 0 HG11 VAL A 1 -0.855 -1.876 4.389 1.00 24.11 H new ATOM 0 HG12 VAL A 1 -0.577 -3.043 5.704 1.00 24.11 H new ATOM 0 HG13 VAL A 1 -0.207 -3.492 4.022 1.00 24.11 H new ATOM 0 HG21 VAL A 1 -2.730 -2.191 2.815 1.00 73.52 H new ATOM 0 HG22 VAL A 1 -2.160 -3.820 2.382 1.00 73.52 H new ATOM 0 HG23 VAL A 1 -3.820 -3.589 2.981 1.00 73.52 H new ATOM 17 N PRO A 2 -4.259 -4.989 6.411 1.00 33.44 N ATOM 18 CA PRO A 2 -5.625 -5.273 6.862 1.00 52.22 C ATOM 19 C PRO A 2 -6.661 -4.407 6.152 1.00 21.43 C ATOM 20 O PRO A 2 -6.570 -3.180 6.161 1.00 3.30 O ATOM 21 CB PRO A 2 -5.583 -4.940 8.355 1.00 5.42 C ATOM 22 CG PRO A 2 -4.478 -3.949 8.491 1.00 55.42 C ATOM 23 CD PRO A 2 -3.459 -4.320 7.450 1.00 4.02 C ATOM 0 HA PRO A 2 -5.919 -6.301 6.649 1.00 52.22 H new ATOM 0 HB2 PRO A 2 -6.532 -4.524 8.695 1.00 5.42 H new ATOM 0 HB3 PRO A 2 -5.392 -5.830 8.954 1.00 5.42 H new ATOM 0 HG2 PRO A 2 -4.843 -2.934 8.335 1.00 55.42 H new ATOM 0 HG3 PRO A 2 -4.045 -3.982 9.491 1.00 55.42 H new ATOM 0 HD2 PRO A 2 -2.947 -3.441 7.059 1.00 4.02 H new ATOM 0 HD3 PRO A 2 -2.693 -4.981 7.855 1.00 4.02 H new ATOM 31 N VAL A 3 -7.646 -5.055 5.538 1.00 11.03 N ATOM 32 CA VAL A 3 -8.700 -4.344 4.825 1.00 34.01 C ATOM 33 C VAL A 3 -9.756 -5.310 4.299 1.00 20.10 C ATOM 34 O VAL A 3 -9.458 -6.463 3.990 1.00 34.22 O ATOM 35 CB VAL A 3 -8.132 -3.531 3.647 1.00 65.31 C ATOM 36 CG1 VAL A 3 -7.532 -4.457 2.599 1.00 33.13 C ATOM 37 CG2 VAL A 3 -9.212 -2.651 3.037 1.00 45.40 C ATOM 0 H VAL A 3 -7.736 -6.071 5.520 1.00 11.03 H new ATOM 0 HA VAL A 3 -9.160 -3.661 5.540 1.00 34.01 H new ATOM 0 HB VAL A 3 -7.339 -2.885 4.023 1.00 65.31 H new ATOM 0 HG11 VAL A 3 -7.136 -3.865 1.774 1.00 33.13 H new ATOM 0 HG12 VAL A 3 -6.727 -5.040 3.047 1.00 33.13 H new ATOM 0 HG13 VAL A 3 -8.303 -5.130 2.224 1.00 33.13 H new ATOM 0 HG21 VAL A 3 -8.793 -2.084 2.206 1.00 45.40 H new ATOM 0 HG22 VAL A 3 -10.029 -3.276 2.675 1.00 45.40 H new ATOM 0 HG23 VAL A 3 -9.590 -1.962 3.793 1.00 45.40 H new ATOM 47 N GLY A 4 -10.992 -4.831 4.199 1.00 51.40 N ATOM 48 CA GLY A 4 -12.074 -5.665 3.709 1.00 10.24 C ATOM 49 C GLY A 4 -13.192 -5.817 4.721 1.00 14.12 C ATOM 50 O GLY A 4 -14.101 -4.989 4.782 1.00 42.54 O ATOM 0 H GLY A 4 -11.264 -3.880 4.449 1.00 51.40 H new ATOM 0 HA2 GLY A 4 -12.475 -5.233 2.792 1.00 10.24 H new ATOM 0 HA3 GLY A 4 -11.683 -6.650 3.454 1.00 10.24 H new ATOM 54 N SER A 5 -13.128 -6.879 5.517 1.00 22.51 N ATOM 55 CA SER A 5 -14.146 -7.141 6.528 1.00 51.43 C ATOM 56 C SER A 5 -13.715 -6.597 7.887 1.00 63.34 C ATOM 57 O SER A 5 -14.181 -7.059 8.928 1.00 2.14 O ATOM 58 CB SER A 5 -14.420 -8.642 6.630 1.00 72.31 C ATOM 59 OG SER A 5 -14.404 -9.252 5.351 1.00 41.23 O ATOM 0 H SER A 5 -12.381 -7.573 5.482 1.00 22.51 H new ATOM 0 HA SER A 5 -15.061 -6.632 6.226 1.00 51.43 H new ATOM 0 HB2 SER A 5 -13.670 -9.109 7.268 1.00 72.31 H new ATOM 0 HB3 SER A 5 -15.388 -8.807 7.103 1.00 72.31 H new ATOM 0 HG SER A 5 -13.480 -9.455 5.097 1.00 41.23 H new ATOM 65 N ASP A 6 -12.822 -5.614 7.867 1.00 64.11 N ATOM 66 CA ASP A 6 -12.327 -5.006 9.097 1.00 41.25 C ATOM 67 C ASP A 6 -12.427 -3.485 9.029 1.00 61.10 C ATOM 68 O ASP A 6 -13.181 -2.868 9.782 1.00 41.33 O ATOM 69 CB ASP A 6 -10.878 -5.423 9.350 1.00 25.40 C ATOM 70 CG ASP A 6 -10.475 -6.640 8.539 1.00 11.52 C ATOM 71 OD1 ASP A 6 -10.941 -7.751 8.866 1.00 1.24 O ATOM 72 OD2 ASP A 6 -9.694 -6.480 7.578 1.00 63.21 O ATOM 0 H ASP A 6 -12.426 -5.221 7.013 1.00 64.11 H new ATOM 0 HA ASP A 6 -12.947 -5.357 9.922 1.00 41.25 H new ATOM 0 HB2 ASP A 6 -10.216 -4.592 9.106 1.00 25.40 H new ATOM 0 HB3 ASP A 6 -10.744 -5.636 10.411 1.00 25.40 H new ATOM 77 N CYS A 7 -11.661 -2.887 8.123 1.00 4.42 N ATOM 78 CA CYS A 7 -11.661 -1.438 7.958 1.00 62.25 C ATOM 79 C CYS A 7 -11.183 -1.050 6.561 1.00 34.40 C ATOM 80 O CYS A 7 -10.503 -1.825 5.890 1.00 71.51 O ATOM 81 CB CYS A 7 -10.769 -0.783 9.014 1.00 43.03 C ATOM 82 SG CYS A 7 -11.053 1.004 9.222 1.00 43.41 S ATOM 0 H CYS A 7 -11.032 -3.383 7.492 1.00 4.42 H new ATOM 0 HA CYS A 7 -12.684 -1.083 8.085 1.00 62.25 H new ATOM 0 HB2 CYS A 7 -10.932 -1.280 9.971 1.00 43.03 H new ATOM 0 HB3 CYS A 7 -9.725 -0.945 8.744 1.00 43.03 H new ATOM 87 N GLU A 8 -11.545 0.154 6.131 1.00 12.52 N ATOM 88 CA GLU A 8 -11.154 0.644 4.815 1.00 51.43 C ATOM 89 C GLU A 8 -10.306 1.908 4.934 1.00 32.41 C ATOM 90 O GLU A 8 -10.417 2.672 5.893 1.00 74.02 O ATOM 91 CB GLU A 8 -12.393 0.927 3.963 1.00 51.35 C ATOM 92 CG GLU A 8 -13.131 2.193 4.363 1.00 13.51 C ATOM 93 CD GLU A 8 -14.403 2.405 3.564 1.00 5.21 C ATOM 94 OE1 GLU A 8 -15.422 1.762 3.889 1.00 71.54 O ATOM 95 OE2 GLU A 8 -14.377 3.215 2.614 1.00 13.50 O ATOM 0 H GLU A 8 -12.108 0.808 6.675 1.00 12.52 H new ATOM 0 HA GLU A 8 -10.557 -0.129 4.331 1.00 51.43 H new ATOM 0 HB2 GLU A 8 -12.094 1.006 2.918 1.00 51.35 H new ATOM 0 HB3 GLU A 8 -13.075 0.080 4.037 1.00 51.35 H new ATOM 0 HG2 GLU A 8 -13.377 2.146 5.424 1.00 13.51 H new ATOM 0 HG3 GLU A 8 -12.473 3.051 4.226 1.00 13.51 H new ATOM 102 N PRO A 9 -9.437 2.133 3.937 1.00 33.34 N ATOM 103 CA PRO A 9 -8.553 3.302 3.907 1.00 72.31 C ATOM 104 C PRO A 9 -9.316 4.600 3.666 1.00 34.41 C ATOM 105 O PRO A 9 -10.476 4.583 3.254 1.00 74.23 O ATOM 106 CB PRO A 9 -7.616 3.007 2.733 1.00 22.13 C ATOM 107 CG PRO A 9 -8.392 2.092 1.849 1.00 4.53 C ATOM 108 CD PRO A 9 -9.251 1.264 2.763 1.00 34.21 C ATOM 0 HA PRO A 9 -8.037 3.448 4.856 1.00 72.31 H new ATOM 0 HB2 PRO A 9 -7.338 3.922 2.209 1.00 22.13 H new ATOM 0 HB3 PRO A 9 -6.691 2.540 3.072 1.00 22.13 H new ATOM 0 HG2 PRO A 9 -9.003 2.656 1.144 1.00 4.53 H new ATOM 0 HG3 PRO A 9 -7.726 1.460 1.260 1.00 4.53 H new ATOM 0 HD2 PRO A 9 -10.203 1.008 2.297 1.00 34.21 H new ATOM 0 HD3 PRO A 9 -8.765 0.326 3.031 1.00 34.21 H new ATOM 116 N LYS A 10 -8.658 5.724 3.926 1.00 54.33 N ATOM 117 CA LYS A 10 -9.274 7.033 3.736 1.00 64.42 C ATOM 118 C LYS A 10 -8.298 8.150 4.091 1.00 24.44 C ATOM 119 O LYS A 10 -8.301 9.212 3.469 1.00 44.34 O ATOM 120 CB LYS A 10 -10.537 7.154 4.590 1.00 33.34 C ATOM 121 CG LYS A 10 -10.358 6.658 6.015 1.00 41.11 C ATOM 122 CD LYS A 10 -11.662 6.715 6.793 1.00 23.23 C ATOM 123 CE LYS A 10 -12.096 8.150 7.050 1.00 25.11 C ATOM 124 NZ LYS A 10 -13.316 8.217 7.900 1.00 34.42 N ATOM 0 H LYS A 10 -7.698 5.756 4.269 1.00 54.33 H new ATOM 0 HA LYS A 10 -9.544 7.131 2.684 1.00 64.42 H new ATOM 0 HB2 LYS A 10 -10.850 8.198 4.614 1.00 33.34 H new ATOM 0 HB3 LYS A 10 -11.341 6.591 4.116 1.00 33.34 H new ATOM 0 HG2 LYS A 10 -9.986 5.633 6.001 1.00 41.11 H new ATOM 0 HG3 LYS A 10 -9.605 7.263 6.520 1.00 41.11 H new ATOM 0 HD2 LYS A 10 -12.441 6.192 6.238 1.00 23.23 H new ATOM 0 HD3 LYS A 10 -11.543 6.194 7.743 1.00 23.23 H new ATOM 0 HE2 LYS A 10 -11.285 8.693 7.535 1.00 25.11 H new ATOM 0 HE3 LYS A 10 -12.288 8.647 6.099 1.00 25.11 H new ATOM 0 HZ1 LYS A 10 -13.579 9.212 8.052 1.00 34.42 H new ATOM 0 HZ2 LYS A 10 -14.097 7.721 7.426 1.00 34.42 H new ATOM 0 HZ3 LYS A 10 -13.125 7.766 8.817 1.00 34.42 H new ATOM 138 N LEU A 11 -7.463 7.902 5.095 1.00 41.32 N ATOM 139 CA LEU A 11 -6.480 8.887 5.532 1.00 4.04 C ATOM 140 C LEU A 11 -5.542 8.293 6.578 1.00 22.42 C ATOM 141 O LEU A 11 -5.951 8.007 7.704 1.00 70.31 O ATOM 142 CB LEU A 11 -7.183 10.120 6.103 1.00 25.12 C ATOM 143 CG LEU A 11 -7.032 11.411 5.298 1.00 4.33 C ATOM 144 CD1 LEU A 11 -8.392 12.040 5.038 1.00 3.24 C ATOM 145 CD2 LEU A 11 -6.120 12.389 6.025 1.00 1.20 C ATOM 0 H LEU A 11 -7.447 7.028 5.621 1.00 41.32 H new ATOM 0 HA LEU A 11 -5.888 9.182 4.666 1.00 4.04 H new ATOM 0 HB2 LEU A 11 -8.246 9.897 6.198 1.00 25.12 H new ATOM 0 HB3 LEU A 11 -6.804 10.296 7.109 1.00 25.12 H new ATOM 0 HG LEU A 11 -6.578 11.167 4.338 1.00 4.33 H new ATOM 0 HD11 LEU A 11 -8.265 12.958 4.464 1.00 3.24 H new ATOM 0 HD12 LEU A 11 -9.014 11.343 4.475 1.00 3.24 H new ATOM 0 HD13 LEU A 11 -8.874 12.270 5.988 1.00 3.24 H new ATOM 0 HD21 LEU A 11 -6.024 13.302 5.438 1.00 1.20 H new ATOM 0 HD22 LEU A 11 -6.546 12.628 7.000 1.00 1.20 H new ATOM 0 HD23 LEU A 11 -5.137 11.939 6.159 1.00 1.20 H new ATOM 157 N CYS A 12 -4.281 8.111 6.200 1.00 71.33 N ATOM 158 CA CYS A 12 -3.284 7.552 7.104 1.00 5.24 C ATOM 159 C CYS A 12 -1.872 7.862 6.615 1.00 24.41 C ATOM 160 O CYS A 12 -1.687 8.521 5.591 1.00 11.15 O ATOM 161 CB CYS A 12 -3.471 6.039 7.232 1.00 3.11 C ATOM 162 SG CYS A 12 -3.716 5.183 5.643 1.00 41.43 S ATOM 0 H CYS A 12 -3.926 8.343 5.273 1.00 71.33 H new ATOM 0 HA CYS A 12 -3.420 8.011 8.083 1.00 5.24 H new ATOM 0 HB2 CYS A 12 -2.598 5.617 7.729 1.00 3.11 H new ATOM 0 HB3 CYS A 12 -4.330 5.843 7.874 1.00 3.11 H new ATOM 167 N THR A 13 -0.876 7.380 7.354 1.00 54.33 N ATOM 168 CA THR A 13 0.519 7.605 6.997 1.00 55.53 C ATOM 169 C THR A 13 1.207 6.299 6.617 1.00 55.31 C ATOM 170 O THR A 13 0.944 5.254 7.210 1.00 23.42 O ATOM 171 CB THR A 13 1.295 8.264 8.152 1.00 11.35 C ATOM 172 OG1 THR A 13 0.396 8.608 9.213 1.00 43.30 O ATOM 173 CG2 THR A 13 2.023 9.511 7.674 1.00 43.03 C ATOM 0 H THR A 13 -1.011 6.831 8.203 1.00 54.33 H new ATOM 0 HA THR A 13 0.521 8.276 6.138 1.00 55.53 H new ATOM 0 HB THR A 13 2.033 7.550 8.518 1.00 11.35 H new ATOM 0 HG1 THR A 13 0.898 9.025 9.944 1.00 43.30 H new ATOM 0 HG21 THR A 13 2.564 9.959 8.508 1.00 43.03 H new ATOM 0 HG22 THR A 13 2.728 9.242 6.887 1.00 43.03 H new ATOM 0 HG23 THR A 13 1.300 10.227 7.284 1.00 43.03 H new ATOM 181 N MET A 14 2.088 6.367 5.625 1.00 44.11 N ATOM 182 CA MET A 14 2.816 5.189 5.168 1.00 73.24 C ATOM 183 C MET A 14 3.698 4.629 6.279 1.00 2.50 C ATOM 184 O MET A 14 3.929 3.422 6.353 1.00 11.42 O ATOM 185 CB MET A 14 3.670 5.533 3.946 1.00 23.32 C ATOM 186 CG MET A 14 4.855 6.429 4.267 1.00 44.14 C ATOM 187 SD MET A 14 5.953 6.660 2.855 1.00 3.01 S ATOM 188 CE MET A 14 5.367 8.230 2.224 1.00 45.52 C ATOM 0 H MET A 14 2.315 7.225 5.122 1.00 44.11 H new ATOM 0 HA MET A 14 2.087 4.428 4.890 1.00 73.24 H new ATOM 0 HB2 MET A 14 4.034 4.610 3.496 1.00 23.32 H new ATOM 0 HB3 MET A 14 3.044 6.025 3.202 1.00 23.32 H new ATOM 0 HG2 MET A 14 4.491 7.400 4.602 1.00 44.14 H new ATOM 0 HG3 MET A 14 5.419 5.997 5.094 1.00 44.14 H new ATOM 0 HE1 MET A 14 5.950 8.510 1.346 1.00 45.52 H new ATOM 0 HE2 MET A 14 4.316 8.142 1.949 1.00 45.52 H new ATOM 0 HE3 MET A 14 5.478 8.995 2.992 1.00 45.52 H new ATOM 198 N ASP A 15 4.189 5.514 7.140 1.00 30.12 N ATOM 199 CA ASP A 15 5.046 5.108 8.248 1.00 13.03 C ATOM 200 C ASP A 15 6.184 4.218 7.758 1.00 54.22 C ATOM 201 O ASP A 15 6.422 4.104 6.555 1.00 62.22 O ATOM 202 CB ASP A 15 4.228 4.372 9.310 1.00 35.23 C ATOM 203 CG ASP A 15 4.677 4.702 10.720 1.00 44.51 C ATOM 204 OD1 ASP A 15 4.653 5.896 11.086 1.00 0.32 O ATOM 205 OD2 ASP A 15 5.053 3.767 11.457 1.00 40.30 O ATOM 0 H ASP A 15 4.008 6.517 7.092 1.00 30.12 H new ATOM 0 HA ASP A 15 5.476 6.007 8.690 1.00 13.03 H new ATOM 0 HB2 ASP A 15 3.175 4.631 9.197 1.00 35.23 H new ATOM 0 HB3 ASP A 15 4.311 3.297 9.148 1.00 35.23 H new ATOM 210 N LEU A 16 6.884 3.591 8.696 1.00 34.33 N ATOM 211 CA LEU A 16 7.998 2.711 8.360 1.00 10.31 C ATOM 212 C LEU A 16 8.415 1.875 9.566 1.00 75.13 C ATOM 213 O LEU A 16 9.598 1.598 9.764 1.00 74.15 O ATOM 214 CB LEU A 16 9.188 3.532 7.859 1.00 74.23 C ATOM 215 CG LEU A 16 10.184 2.792 6.966 1.00 45.22 C ATOM 216 CD1 LEU A 16 9.618 2.615 5.566 1.00 75.41 C ATOM 217 CD2 LEU A 16 11.510 3.537 6.916 1.00 44.33 C ATOM 0 H LEU A 16 6.700 3.675 9.696 1.00 34.33 H new ATOM 0 HA LEU A 16 7.670 2.036 7.569 1.00 10.31 H new ATOM 0 HB2 LEU A 16 8.805 4.391 7.308 1.00 74.23 H new ATOM 0 HB3 LEU A 16 9.725 3.921 8.724 1.00 74.23 H new ATOM 0 HG LEU A 16 10.360 1.804 7.392 1.00 45.22 H new ATOM 0 HD11 LEU A 16 10.341 2.086 4.945 1.00 75.41 H new ATOM 0 HD12 LEU A 16 8.694 2.039 5.617 1.00 75.41 H new ATOM 0 HD13 LEU A 16 9.412 3.593 5.130 1.00 75.41 H new ATOM 0 HD21 LEU A 16 12.207 2.996 6.276 1.00 44.33 H new ATOM 0 HD22 LEU A 16 11.350 4.538 6.515 1.00 44.33 H new ATOM 0 HD23 LEU A 16 11.924 3.611 7.922 1.00 44.33 H new ATOM 229 N VAL A 17 7.434 1.473 10.368 1.00 11.43 N ATOM 230 CA VAL A 17 7.698 0.665 11.553 1.00 51.41 C ATOM 231 C VAL A 17 6.789 -0.558 11.598 1.00 53.42 C ATOM 232 O VAL A 17 5.563 -0.452 11.557 1.00 33.42 O ATOM 233 CB VAL A 17 7.505 1.483 12.844 1.00 32.41 C ATOM 234 CG1 VAL A 17 7.965 0.685 14.055 1.00 45.32 C ATOM 235 CG2 VAL A 17 8.249 2.806 12.753 1.00 52.34 C ATOM 0 H VAL A 17 6.449 1.694 10.219 1.00 11.43 H new ATOM 0 HA VAL A 17 8.736 0.340 11.490 1.00 51.41 H new ATOM 0 HB VAL A 17 6.443 1.698 12.962 1.00 32.41 H new ATOM 0 HG11 VAL A 17 7.821 1.279 14.958 1.00 45.32 H new ATOM 0 HG12 VAL A 17 7.383 -0.234 14.128 1.00 45.32 H new ATOM 0 HG13 VAL A 17 9.021 0.437 13.948 1.00 45.32 H new ATOM 0 HG21 VAL A 17 8.101 3.371 13.674 1.00 52.34 H new ATOM 0 HG22 VAL A 17 9.313 2.616 12.610 1.00 52.34 H new ATOM 0 HG23 VAL A 17 7.867 3.381 11.910 1.00 52.34 H new ATOM 245 N PRO A 18 7.402 -1.748 11.684 1.00 14.50 N ATOM 246 CA PRO A 18 6.666 -3.015 11.737 1.00 4.45 C ATOM 247 C PRO A 18 5.917 -3.195 13.053 1.00 22.13 C ATOM 248 O PRO A 18 6.528 -3.302 14.117 1.00 31.14 O ATOM 249 CB PRO A 18 7.767 -4.069 11.600 1.00 60.52 C ATOM 250 CG PRO A 18 8.999 -3.399 12.103 1.00 71.53 C ATOM 251 CD PRO A 18 8.860 -1.948 11.737 1.00 55.34 C ATOM 0 HA PRO A 18 5.900 -3.075 10.964 1.00 4.45 H new ATOM 0 HB2 PRO A 18 7.536 -4.961 12.182 1.00 60.52 H new ATOM 0 HB3 PRO A 18 7.884 -4.386 10.564 1.00 60.52 H new ATOM 0 HG2 PRO A 18 9.097 -3.522 13.182 1.00 71.53 H new ATOM 0 HG3 PRO A 18 9.891 -3.832 11.650 1.00 71.53 H new ATOM 0 HD2 PRO A 18 9.328 -1.300 12.478 1.00 55.34 H new ATOM 0 HD3 PRO A 18 9.331 -1.728 10.779 1.00 55.34 H new ATOM 259 N HIS A 19 4.591 -3.228 12.974 1.00 33.51 N ATOM 260 CA HIS A 19 3.758 -3.397 14.160 1.00 60.33 C ATOM 261 C HIS A 19 2.806 -4.578 13.991 1.00 10.53 C ATOM 262 O HIS A 19 2.449 -4.946 12.872 1.00 51.11 O ATOM 263 CB HIS A 19 2.963 -2.121 14.436 1.00 12.02 C ATOM 264 CG HIS A 19 3.685 -1.143 15.310 1.00 5.50 C ATOM 265 ND1 HIS A 19 5.046 -1.191 15.529 1.00 20.01 N ATOM 266 CD2 HIS A 19 3.229 -0.084 16.020 1.00 21.30 C ATOM 267 CE1 HIS A 19 5.395 -0.206 16.338 1.00 71.25 C ATOM 268 NE2 HIS A 19 4.311 0.481 16.650 1.00 73.43 N ATOM 0 H HIS A 19 4.070 -3.140 12.102 1.00 33.51 H new ATOM 0 HA HIS A 19 4.412 -3.599 15.008 1.00 60.33 H new ATOM 0 HB2 HIS A 19 2.723 -1.640 13.488 1.00 12.02 H new ATOM 0 HB3 HIS A 19 2.017 -2.387 14.907 1.00 12.02 H new ATOM 0 HD1 HIS A 19 5.684 -1.879 15.129 1.00 20.01 H new ATOM 0 HD2 HIS A 19 2.205 0.254 16.080 1.00 21.30 H new ATOM 0 HE1 HIS A 19 6.396 0.002 16.685 1.00 71.25 H new ATOM 276 N CYS A 20 2.399 -5.167 15.110 1.00 31.33 N ATOM 277 CA CYS A 20 1.490 -6.307 15.088 1.00 55.43 C ATOM 278 C CYS A 20 0.059 -5.867 15.389 1.00 65.24 C ATOM 279 O CYS A 20 -0.169 -4.987 16.218 1.00 15.41 O ATOM 280 CB CYS A 20 1.935 -7.361 16.102 1.00 32.55 C ATOM 281 SG CYS A 20 0.788 -8.768 16.265 1.00 43.24 S ATOM 0 H CYS A 20 2.684 -4.874 16.044 1.00 31.33 H new ATOM 0 HA CYS A 20 1.516 -6.741 14.089 1.00 55.43 H new ATOM 0 HB2 CYS A 20 2.916 -7.737 15.812 1.00 32.55 H new ATOM 0 HB3 CYS A 20 2.051 -6.886 17.076 1.00 32.55 H new ATOM 286 N PHE A 21 -0.899 -6.487 14.709 1.00 75.13 N ATOM 287 CA PHE A 21 -2.307 -6.160 14.902 1.00 34.11 C ATOM 288 C PHE A 21 -3.175 -7.411 14.799 1.00 13.12 C ATOM 289 O PHE A 21 -2.750 -8.433 14.260 1.00 63.31 O ATOM 290 CB PHE A 21 -2.759 -5.126 13.869 1.00 12.32 C ATOM 291 CG PHE A 21 -2.292 -5.428 12.474 1.00 32.20 C ATOM 292 CD1 PHE A 21 -1.041 -5.016 12.044 1.00 72.45 C ATOM 293 CD2 PHE A 21 -3.104 -6.125 11.593 1.00 2.23 C ATOM 294 CE1 PHE A 21 -0.610 -5.293 10.760 1.00 5.20 C ATOM 295 CE2 PHE A 21 -2.677 -6.405 10.309 1.00 53.54 C ATOM 296 CZ PHE A 21 -1.428 -5.989 9.892 1.00 40.21 C ATOM 0 H PHE A 21 -0.726 -7.219 14.019 1.00 75.13 H new ATOM 0 HA PHE A 21 -2.423 -5.740 15.901 1.00 34.11 H new ATOM 0 HB2 PHE A 21 -3.848 -5.070 13.875 1.00 12.32 H new ATOM 0 HB3 PHE A 21 -2.388 -4.144 14.163 1.00 12.32 H new ATOM 0 HD1 PHE A 21 -0.396 -4.473 12.719 1.00 72.45 H new ATOM 0 HD2 PHE A 21 -4.082 -6.453 11.914 1.00 2.23 H new ATOM 0 HE1 PHE A 21 0.367 -4.965 10.436 1.00 5.20 H new ATOM 0 HE2 PHE A 21 -3.319 -6.949 9.632 1.00 53.54 H new ATOM 0 HZ PHE A 21 -1.092 -6.207 8.889 1.00 40.21 H new ATOM 306 N LEU A 22 -4.394 -7.322 15.320 1.00 21.45 N ATOM 307 CA LEU A 22 -5.323 -8.446 15.289 1.00 73.55 C ATOM 308 C LEU A 22 -6.460 -8.186 14.305 1.00 2.42 C ATOM 309 O LEU A 22 -7.184 -7.198 14.426 1.00 64.31 O ATOM 310 CB LEU A 22 -5.891 -8.704 16.685 1.00 32.03 C ATOM 311 CG LEU A 22 -5.573 -10.068 17.298 1.00 22.23 C ATOM 312 CD1 LEU A 22 -4.561 -9.924 18.424 1.00 22.43 C ATOM 313 CD2 LEU A 22 -6.844 -10.736 17.803 1.00 2.20 C ATOM 0 H LEU A 22 -4.762 -6.483 15.769 1.00 21.45 H new ATOM 0 HA LEU A 22 -4.775 -9.328 14.958 1.00 73.55 H new ATOM 0 HB2 LEU A 22 -5.517 -7.931 17.356 1.00 32.03 H new ATOM 0 HB3 LEU A 22 -6.974 -8.592 16.641 1.00 32.03 H new ATOM 0 HG LEU A 22 -5.138 -10.700 16.524 1.00 22.23 H new ATOM 0 HD11 LEU A 22 -4.347 -10.905 18.848 1.00 22.43 H new ATOM 0 HD12 LEU A 22 -3.641 -9.489 18.033 1.00 22.43 H new ATOM 0 HD13 LEU A 22 -4.969 -9.275 19.199 1.00 22.43 H new ATOM 0 HD21 LEU A 22 -6.598 -11.706 18.236 1.00 2.20 H new ATOM 0 HD22 LEU A 22 -7.309 -10.107 18.562 1.00 2.20 H new ATOM 0 HD23 LEU A 22 -7.537 -10.874 16.973 1.00 2.20 H new ATOM 325 N ASN A 23 -6.611 -9.079 13.333 1.00 32.32 N ATOM 326 CA ASN A 23 -7.661 -8.947 12.330 1.00 51.44 C ATOM 327 C ASN A 23 -8.667 -10.089 12.440 1.00 4.30 C ATOM 328 O ASN A 23 -8.307 -11.248 12.646 1.00 2.12 O ATOM 329 CB ASN A 23 -7.053 -8.921 10.926 1.00 73.32 C ATOM 330 CG ASN A 23 -6.953 -7.516 10.365 1.00 65.03 C ATOM 331 OD1 ASN A 23 -6.218 -6.678 10.888 1.00 51.11 O ATOM 332 ND2 ASN A 23 -7.693 -7.252 9.294 1.00 24.11 N ATOM 0 H ASN A 23 -6.019 -9.902 13.218 1.00 32.32 H new ATOM 0 HA ASN A 23 -8.184 -8.008 12.510 1.00 51.44 H new ATOM 0 HB2 ASN A 23 -6.060 -9.369 10.955 1.00 73.32 H new ATOM 0 HB3 ASN A 23 -7.660 -9.533 10.259 1.00 73.32 H new ATOM 0 HD21 ASN A 23 -7.666 -6.324 8.872 1.00 24.11 H new ATOM 0 HD22 ASN A 23 -8.288 -7.977 8.894 1.00 24.11 H new ATOM 339 N PRO A 24 -9.958 -9.756 12.299 1.00 12.52 N ATOM 340 CA PRO A 24 -11.043 -10.739 12.378 1.00 44.10 C ATOM 341 C PRO A 24 -11.055 -11.685 11.182 1.00 21.34 C ATOM 342 O PRO A 24 -11.623 -12.775 11.248 1.00 12.32 O ATOM 343 CB PRO A 24 -12.306 -9.874 12.389 1.00 64.15 C ATOM 344 CG PRO A 24 -11.906 -8.612 11.705 1.00 73.11 C ATOM 345 CD PRO A 24 -10.460 -8.393 12.052 1.00 65.35 C ATOM 0 HA PRO A 24 -10.945 -11.385 13.251 1.00 44.10 H new ATOM 0 HB2 PRO A 24 -13.127 -10.365 11.866 1.00 64.15 H new ATOM 0 HB3 PRO A 24 -12.646 -9.682 13.407 1.00 64.15 H new ATOM 0 HG2 PRO A 24 -12.040 -8.693 10.626 1.00 73.11 H new ATOM 0 HG3 PRO A 24 -12.519 -7.775 12.040 1.00 73.11 H new ATOM 0 HD2 PRO A 24 -9.921 -7.907 11.239 1.00 65.35 H new ATOM 0 HD3 PRO A 24 -10.349 -7.759 12.931 1.00 65.35 H new ATOM 353 N GLU A 25 -10.424 -11.262 10.092 1.00 51.35 N ATOM 354 CA GLU A 25 -10.364 -12.073 8.881 1.00 1.13 C ATOM 355 C GLU A 25 -8.965 -12.649 8.681 1.00 1.25 C ATOM 356 O GLU A 25 -8.769 -13.575 7.894 1.00 5.30 O ATOM 357 CB GLU A 25 -10.763 -11.240 7.662 1.00 54.32 C ATOM 358 CG GLU A 25 -9.772 -10.139 7.325 1.00 4.13 C ATOM 359 CD GLU A 25 -10.334 -9.126 6.348 1.00 52.54 C ATOM 360 OE1 GLU A 25 -11.574 -9.031 6.238 1.00 34.20 O ATOM 361 OE2 GLU A 25 -9.533 -8.427 5.692 1.00 12.41 O ATOM 0 H GLU A 25 -9.947 -10.363 10.022 1.00 51.35 H new ATOM 0 HA GLU A 25 -11.066 -12.899 8.993 1.00 1.13 H new ATOM 0 HB2 GLU A 25 -10.867 -11.899 6.800 1.00 54.32 H new ATOM 0 HB3 GLU A 25 -11.741 -10.794 7.842 1.00 54.32 H new ATOM 0 HG2 GLU A 25 -9.477 -9.629 8.242 1.00 4.13 H new ATOM 0 HG3 GLU A 25 -8.871 -10.584 6.903 1.00 4.13 H new ATOM 368 N LYS A 26 -7.995 -12.093 9.400 1.00 62.52 N ATOM 369 CA LYS A 26 -6.614 -12.550 9.304 1.00 65.33 C ATOM 370 C LYS A 26 -6.120 -13.078 10.647 1.00 12.02 C ATOM 371 O LYS A 26 -5.899 -14.277 10.811 1.00 70.12 O ATOM 372 CB LYS A 26 -5.710 -11.411 8.828 1.00 4.55 C ATOM 373 CG LYS A 26 -6.301 -10.601 7.687 1.00 24.11 C ATOM 374 CD LYS A 26 -6.482 -11.448 6.438 1.00 4.34 C ATOM 375 CE LYS A 26 -6.528 -10.588 5.184 1.00 32.23 C ATOM 376 NZ LYS A 26 -5.962 -11.298 4.004 1.00 30.10 N ATOM 0 H LYS A 26 -8.140 -11.325 10.056 1.00 62.52 H new ATOM 0 HA LYS A 26 -6.577 -13.363 8.579 1.00 65.33 H new ATOM 0 HB2 LYS A 26 -5.506 -10.746 9.667 1.00 4.55 H new ATOM 0 HB3 LYS A 26 -4.754 -11.826 8.510 1.00 4.55 H new ATOM 0 HG2 LYS A 26 -7.263 -10.190 7.992 1.00 24.11 H new ATOM 0 HG3 LYS A 26 -5.650 -9.756 7.464 1.00 24.11 H new ATOM 0 HD2 LYS A 26 -5.663 -12.163 6.360 1.00 4.34 H new ATOM 0 HD3 LYS A 26 -7.403 -12.025 6.519 1.00 4.34 H new ATOM 0 HE2 LYS A 26 -7.560 -10.303 4.976 1.00 32.23 H new ATOM 0 HE3 LYS A 26 -5.971 -9.667 5.355 1.00 32.23 H new ATOM 0 HZ1 LYS A 26 -6.011 -10.679 3.170 1.00 30.10 H new ATOM 0 HZ2 LYS A 26 -4.970 -11.547 4.192 1.00 30.10 H new ATOM 0 HZ3 LYS A 26 -6.509 -12.164 3.825 1.00 30.10 H new ATOM 390 N GLY A 27 -5.951 -12.174 11.607 1.00 11.33 N ATOM 391 CA GLY A 27 -5.487 -12.568 12.924 1.00 24.24 C ATOM 392 C GLY A 27 -3.974 -12.603 13.019 1.00 31.13 C ATOM 393 O GLY A 27 -3.295 -13.003 12.073 1.00 74.20 O ATOM 0 H GLY A 27 -6.127 -11.176 11.496 1.00 11.33 H new ATOM 0 HA2 GLY A 27 -5.879 -11.873 13.667 1.00 24.24 H new ATOM 0 HA3 GLY A 27 -5.886 -13.553 13.167 1.00 24.24 H new ATOM 397 N ILE A 28 -3.445 -12.182 14.163 1.00 41.21 N ATOM 398 CA ILE A 28 -2.003 -12.166 14.377 1.00 71.21 C ATOM 399 C ILE A 28 -1.260 -11.817 13.092 1.00 54.13 C ATOM 400 O ILE A 28 -0.796 -12.700 12.371 1.00 40.04 O ATOM 401 CB ILE A 28 -1.496 -13.525 14.896 1.00 14.33 C ATOM 402 CG1 ILE A 28 0.033 -13.555 14.901 1.00 4.24 C ATOM 403 CG2 ILE A 28 -2.051 -14.657 14.046 1.00 71.45 C ATOM 404 CD1 ILE A 28 0.615 -14.568 15.862 1.00 35.33 C ATOM 0 H ILE A 28 -3.993 -11.848 14.956 1.00 41.21 H new ATOM 0 HA ILE A 28 -1.804 -11.402 15.128 1.00 71.21 H new ATOM 0 HB ILE A 28 -1.846 -13.660 15.919 1.00 14.33 H new ATOM 0 HG12 ILE A 28 0.387 -13.776 13.894 1.00 4.24 H new ATOM 0 HG13 ILE A 28 0.407 -12.564 15.160 1.00 4.24 H new ATOM 0 HG21 ILE A 28 -1.684 -15.611 14.425 1.00 71.45 H new ATOM 0 HG22 ILE A 28 -3.140 -14.644 14.089 1.00 71.45 H new ATOM 0 HG23 ILE A 28 -1.728 -14.529 13.013 1.00 71.45 H new ATOM 0 HD11 ILE A 28 1.703 -14.533 15.812 1.00 35.33 H new ATOM 0 HD12 ILE A 28 0.291 -14.335 16.876 1.00 35.33 H new ATOM 0 HD13 ILE A 28 0.271 -15.566 15.591 1.00 35.33 H new ATOM 416 N VAL A 29 -1.150 -10.522 12.812 1.00 73.14 N ATOM 417 CA VAL A 29 -0.461 -10.055 11.615 1.00 51.23 C ATOM 418 C VAL A 29 0.428 -8.856 11.925 1.00 10.13 C ATOM 419 O VAL A 29 -0.022 -7.871 12.512 1.00 65.22 O ATOM 420 CB VAL A 29 -1.459 -9.667 10.508 1.00 53.32 C ATOM 421 CG1 VAL A 29 -0.722 -9.153 9.280 1.00 34.41 C ATOM 422 CG2 VAL A 29 -2.346 -10.850 10.151 1.00 22.44 C ATOM 0 H VAL A 29 -1.529 -9.778 13.398 1.00 73.14 H new ATOM 0 HA VAL A 29 0.157 -10.881 11.263 1.00 51.23 H new ATOM 0 HB VAL A 29 -2.095 -8.865 10.882 1.00 53.32 H new ATOM 0 HG11 VAL A 29 -1.444 -8.884 8.509 1.00 34.41 H new ATOM 0 HG12 VAL A 29 -0.134 -8.275 9.549 1.00 34.41 H new ATOM 0 HG13 VAL A 29 -0.059 -9.931 8.901 1.00 34.41 H new ATOM 0 HG21 VAL A 29 -3.045 -10.557 9.367 1.00 22.44 H new ATOM 0 HG22 VAL A 29 -1.728 -11.675 9.796 1.00 22.44 H new ATOM 0 HG23 VAL A 29 -2.902 -11.167 11.033 1.00 22.44 H new ATOM 432 N VAL A 30 1.693 -8.946 11.528 1.00 42.54 N ATOM 433 CA VAL A 30 2.646 -7.867 11.762 1.00 64.43 C ATOM 434 C VAL A 30 3.268 -7.389 10.454 1.00 33.51 C ATOM 435 O VAL A 30 3.836 -8.179 9.699 1.00 11.32 O ATOM 436 CB VAL A 30 3.769 -8.309 12.720 1.00 51.15 C ATOM 437 CG1 VAL A 30 4.494 -9.527 12.168 1.00 52.25 C ATOM 438 CG2 VAL A 30 4.741 -7.165 12.963 1.00 2.35 C ATOM 0 H VAL A 30 2.082 -9.755 11.043 1.00 42.54 H new ATOM 0 HA VAL A 30 2.091 -7.047 12.218 1.00 64.43 H new ATOM 0 HB VAL A 30 3.321 -8.585 13.675 1.00 51.15 H new ATOM 0 HG11 VAL A 30 5.283 -9.824 12.858 1.00 52.25 H new ATOM 0 HG12 VAL A 30 3.787 -10.348 12.049 1.00 52.25 H new ATOM 0 HG13 VAL A 30 4.932 -9.282 11.200 1.00 52.25 H new ATOM 0 HG21 VAL A 30 5.528 -7.494 13.642 1.00 2.35 H new ATOM 0 HG22 VAL A 30 5.184 -6.857 12.016 1.00 2.35 H new ATOM 0 HG23 VAL A 30 4.209 -6.323 13.406 1.00 2.35 H new ATOM 448 N VAL A 31 3.156 -6.091 10.192 1.00 22.11 N ATOM 449 CA VAL A 31 3.708 -5.506 8.976 1.00 65.40 C ATOM 450 C VAL A 31 4.115 -4.054 9.200 1.00 73.12 C ATOM 451 O VAL A 31 3.601 -3.386 10.097 1.00 11.34 O ATOM 452 CB VAL A 31 2.700 -5.573 7.813 1.00 3.34 C ATOM 453 CG1 VAL A 31 2.284 -7.012 7.549 1.00 51.41 C ATOM 454 CG2 VAL A 31 1.487 -4.704 8.110 1.00 4.13 C ATOM 0 H VAL A 31 2.688 -5.424 10.806 1.00 22.11 H new ATOM 0 HA VAL A 31 4.590 -6.091 8.716 1.00 65.40 H new ATOM 0 HB VAL A 31 3.182 -5.189 6.914 1.00 3.34 H new ATOM 0 HG11 VAL A 31 1.572 -7.039 6.724 1.00 51.41 H new ATOM 0 HG12 VAL A 31 3.162 -7.603 7.290 1.00 51.41 H new ATOM 0 HG13 VAL A 31 1.819 -7.426 8.444 1.00 51.41 H new ATOM 0 HG21 VAL A 31 0.785 -4.763 7.278 1.00 4.13 H new ATOM 0 HG22 VAL A 31 1.001 -5.056 9.020 1.00 4.13 H new ATOM 0 HG23 VAL A 31 1.804 -3.670 8.244 1.00 4.13 H new ATOM 464 N HIS A 32 5.040 -3.571 8.377 1.00 2.32 N ATOM 465 CA HIS A 32 5.515 -2.196 8.484 1.00 3.23 C ATOM 466 C HIS A 32 4.584 -1.240 7.745 1.00 62.05 C ATOM 467 O HIS A 32 4.424 -1.331 6.528 1.00 32.12 O ATOM 468 CB HIS A 32 6.934 -2.079 7.926 1.00 72.14 C ATOM 469 CG HIS A 32 7.058 -2.537 6.505 1.00 34.31 C ATOM 470 ND1 HIS A 32 6.967 -1.682 5.428 1.00 54.33 N ATOM 471 CD2 HIS A 32 7.268 -3.770 5.988 1.00 64.22 C ATOM 472 CE1 HIS A 32 7.114 -2.369 4.309 1.00 42.40 C ATOM 473 NE2 HIS A 32 7.299 -3.639 4.621 1.00 3.43 N ATOM 0 H HIS A 32 5.475 -4.111 7.629 1.00 2.32 H new ATOM 0 HA HIS A 32 5.524 -1.922 9.539 1.00 3.23 H new ATOM 0 HB2 HIS A 32 7.258 -1.040 7.994 1.00 72.14 H new ATOM 0 HB3 HIS A 32 7.610 -2.665 8.548 1.00 72.14 H new ATOM 0 HD2 HIS A 32 7.389 -4.687 6.546 1.00 64.22 H new ATOM 0 HE1 HIS A 32 7.087 -1.961 3.309 1.00 42.40 H new ATOM 0 HE2 HIS A 32 7.442 -4.399 3.955 1.00 3.43 H new ATOM 481 N GLY A 33 3.972 -0.324 8.488 1.00 11.52 N ATOM 482 CA GLY A 33 3.064 0.635 7.886 1.00 72.12 C ATOM 483 C GLY A 33 2.154 1.291 8.905 1.00 50.40 C ATOM 484 O GLY A 33 1.720 0.653 9.862 1.00 34.44 O ATOM 0 H GLY A 33 4.089 -0.228 9.497 1.00 11.52 H new ATOM 0 HA2 GLY A 33 3.641 1.403 7.371 1.00 72.12 H new ATOM 0 HA3 GLY A 33 2.458 0.133 7.132 1.00 72.12 H new ATOM 488 N GLY A 34 1.866 2.573 8.700 1.00 13.21 N ATOM 489 CA GLY A 34 1.005 3.296 9.618 1.00 32.11 C ATOM 490 C GLY A 34 -0.467 3.076 9.328 1.00 44.23 C ATOM 491 O GLY A 34 -1.286 3.018 10.245 1.00 72.52 O ATOM 0 H GLY A 34 2.214 3.124 7.915 1.00 13.21 H new ATOM 0 HA2 GLY A 34 1.222 2.981 10.639 1.00 32.11 H new ATOM 0 HA3 GLY A 34 1.229 4.361 9.558 1.00 32.11 H new ATOM 495 N CYS A 35 -0.804 2.956 8.048 1.00 30.01 N ATOM 496 CA CYS A 35 -2.187 2.744 7.638 1.00 62.10 C ATOM 497 C CYS A 35 -2.808 1.578 8.402 1.00 12.53 C ATOM 498 O CYS A 35 -3.934 1.673 8.891 1.00 4.02 O ATOM 499 CB CYS A 35 -2.259 2.478 6.133 1.00 34.31 C ATOM 500 SG CYS A 35 -2.268 3.985 5.111 1.00 53.51 S ATOM 0 H CYS A 35 -0.138 3.002 7.277 1.00 30.01 H new ATOM 0 HA CYS A 35 -2.751 3.648 7.868 1.00 62.10 H new ATOM 0 HB2 CYS A 35 -1.409 1.860 5.843 1.00 34.31 H new ATOM 0 HB3 CYS A 35 -3.159 1.902 5.919 1.00 34.31 H new ATOM 505 N ALA A 36 -2.066 0.480 8.501 1.00 14.21 N ATOM 506 CA ALA A 36 -2.543 -0.703 9.207 1.00 2.54 C ATOM 507 C ALA A 36 -2.715 -0.421 10.696 1.00 12.40 C ATOM 508 O ALA A 36 -3.549 -1.036 11.362 1.00 2.35 O ATOM 509 CB ALA A 36 -1.585 -1.865 8.996 1.00 64.31 C ATOM 0 H ALA A 36 -1.132 0.385 8.101 1.00 14.21 H new ATOM 0 HA ALA A 36 -3.518 -0.971 8.799 1.00 2.54 H new ATOM 0 HB1 ALA A 36 -1.953 -2.742 9.529 1.00 64.31 H new ATOM 0 HB2 ALA A 36 -1.515 -2.090 7.932 1.00 64.31 H new ATOM 0 HB3 ALA A 36 -0.599 -1.597 9.376 1.00 64.31 H new ATOM 515 N LEU A 37 -1.922 0.512 11.212 1.00 33.34 N ATOM 516 CA LEU A 37 -1.987 0.875 12.624 1.00 63.11 C ATOM 517 C LEU A 37 -3.185 1.778 12.900 1.00 63.24 C ATOM 518 O LEU A 37 -3.854 1.642 13.924 1.00 53.14 O ATOM 519 CB LEU A 37 -0.696 1.577 13.050 1.00 60.34 C ATOM 520 CG LEU A 37 -0.489 1.746 14.555 1.00 31.22 C ATOM 521 CD1 LEU A 37 -0.471 0.392 15.247 1.00 62.41 C ATOM 522 CD2 LEU A 37 0.799 2.507 14.834 1.00 32.24 C ATOM 0 H LEU A 37 -1.227 1.030 10.675 1.00 33.34 H new ATOM 0 HA LEU A 37 -2.104 -0.040 13.204 1.00 63.11 H new ATOM 0 HB2 LEU A 37 0.148 1.017 12.648 1.00 60.34 H new ATOM 0 HB3 LEU A 37 -0.673 2.564 12.587 1.00 60.34 H new ATOM 0 HG LEU A 37 -1.323 2.324 14.954 1.00 31.22 H new ATOM 0 HD11 LEU A 37 -0.323 0.533 16.318 1.00 62.41 H new ATOM 0 HD12 LEU A 37 -1.420 -0.117 15.076 1.00 62.41 H new ATOM 0 HD13 LEU A 37 0.342 -0.212 14.844 1.00 62.41 H new ATOM 0 HD21 LEU A 37 0.930 2.618 15.910 1.00 32.24 H new ATOM 0 HD22 LEU A 37 1.644 1.956 14.420 1.00 32.24 H new ATOM 0 HD23 LEU A 37 0.747 3.493 14.371 1.00 32.24 H new ATOM 534 N SER A 38 -3.450 2.698 11.978 1.00 12.10 N ATOM 535 CA SER A 38 -4.567 3.625 12.122 1.00 22.25 C ATOM 536 C SER A 38 -5.899 2.897 11.972 1.00 14.22 C ATOM 537 O SER A 38 -6.782 3.011 12.823 1.00 71.01 O ATOM 538 CB SER A 38 -4.465 4.745 11.086 1.00 43.13 C ATOM 539 OG SER A 38 -4.095 5.971 11.694 1.00 75.32 O ATOM 0 H SER A 38 -2.907 2.822 11.124 1.00 12.10 H new ATOM 0 HA SER A 38 -4.520 4.059 13.121 1.00 22.25 H new ATOM 0 HB2 SER A 38 -3.731 4.476 10.326 1.00 43.13 H new ATOM 0 HB3 SER A 38 -5.422 4.862 10.577 1.00 43.13 H new ATOM 0 HG SER A 38 -4.035 6.670 11.010 1.00 75.32 H new ATOM 545 N LYS A 39 -6.038 2.149 10.883 1.00 20.21 N ATOM 546 CA LYS A 39 -7.261 1.400 10.619 1.00 12.31 C ATOM 547 C LYS A 39 -7.497 0.346 11.696 1.00 51.10 C ATOM 548 O LYS A 39 -8.638 -0.016 11.985 1.00 51.25 O ATOM 549 CB LYS A 39 -7.188 0.733 9.244 1.00 31.40 C ATOM 550 CG LYS A 39 -6.999 1.714 8.100 1.00 12.25 C ATOM 551 CD LYS A 39 -7.858 1.347 6.902 1.00 33.53 C ATOM 552 CE LYS A 39 -7.068 0.553 5.873 1.00 54.34 C ATOM 553 NZ LYS A 39 -7.821 -0.640 5.395 1.00 50.42 N ATOM 0 H LYS A 39 -5.318 2.045 10.168 1.00 20.21 H new ATOM 0 HA LYS A 39 -8.096 2.100 10.632 1.00 12.31 H new ATOM 0 HB2 LYS A 39 -6.364 0.019 9.239 1.00 31.40 H new ATOM 0 HB3 LYS A 39 -8.103 0.165 9.076 1.00 31.40 H new ATOM 0 HG2 LYS A 39 -7.253 2.719 8.436 1.00 12.25 H new ATOM 0 HG3 LYS A 39 -5.950 1.732 7.805 1.00 12.25 H new ATOM 0 HD2 LYS A 39 -8.716 0.763 7.234 1.00 33.53 H new ATOM 0 HD3 LYS A 39 -8.249 2.254 6.441 1.00 33.53 H new ATOM 0 HE2 LYS A 39 -6.828 1.195 5.025 1.00 54.34 H new ATOM 0 HE3 LYS A 39 -6.121 0.234 6.309 1.00 54.34 H new ATOM 0 HZ1 LYS A 39 -7.651 -0.773 4.378 1.00 50.42 H new ATOM 0 HZ2 LYS A 39 -7.501 -1.483 5.913 1.00 50.42 H new ATOM 0 HZ3 LYS A 39 -8.838 -0.498 5.560 1.00 50.42 H new ATOM 567 N TYR A 40 -6.412 -0.142 12.288 1.00 54.45 N ATOM 568 CA TYR A 40 -6.502 -1.155 13.332 1.00 2.01 C ATOM 569 C TYR A 40 -7.449 -0.710 14.443 1.00 65.42 C ATOM 570 O TYR A 40 -8.224 -1.508 14.970 1.00 12.25 O ATOM 571 CB TYR A 40 -5.116 -1.443 13.913 1.00 52.35 C ATOM 572 CG TYR A 40 -5.151 -2.237 15.199 1.00 55.13 C ATOM 573 CD1 TYR A 40 -5.639 -3.538 15.222 1.00 2.31 C ATOM 574 CD2 TYR A 40 -4.696 -1.686 16.391 1.00 72.44 C ATOM 575 CE1 TYR A 40 -5.674 -4.266 16.395 1.00 24.51 C ATOM 576 CE2 TYR A 40 -4.726 -2.408 17.568 1.00 22.31 C ATOM 577 CZ TYR A 40 -5.216 -3.698 17.565 1.00 2.43 C ATOM 578 OH TYR A 40 -5.247 -4.421 18.736 1.00 54.24 O ATOM 0 H TYR A 40 -5.460 0.148 12.062 1.00 54.45 H new ATOM 0 HA TYR A 40 -6.898 -2.067 12.885 1.00 2.01 H new ATOM 0 HB2 TYR A 40 -4.528 -1.989 13.175 1.00 52.35 H new ATOM 0 HB3 TYR A 40 -4.603 -0.498 14.093 1.00 52.35 H new ATOM 0 HD1 TYR A 40 -5.997 -3.987 14.307 1.00 2.31 H new ATOM 0 HD2 TYR A 40 -4.313 -0.676 16.397 1.00 72.44 H new ATOM 0 HE1 TYR A 40 -6.058 -5.275 16.396 1.00 24.51 H new ATOM 0 HE2 TYR A 40 -4.368 -1.965 18.486 1.00 22.31 H new ATOM 0 HH TYR A 40 -5.148 -5.375 18.534 1.00 54.24 H new ATOM 588 N LYS A 41 -7.379 0.569 14.793 1.00 55.41 N ATOM 589 CA LYS A 41 -8.230 1.124 15.839 1.00 33.12 C ATOM 590 C LYS A 41 -9.683 1.196 15.378 1.00 4.02 C ATOM 591 O LYS A 41 -10.605 1.183 16.194 1.00 41.31 O ATOM 592 CB LYS A 41 -7.741 2.518 16.238 1.00 42.03 C ATOM 593 CG LYS A 41 -6.957 2.539 17.539 1.00 71.44 C ATOM 594 CD LYS A 41 -5.490 2.853 17.301 1.00 64.43 C ATOM 595 CE LYS A 41 -4.611 2.276 18.400 1.00 1.13 C ATOM 596 NZ LYS A 41 -4.469 3.216 19.547 1.00 44.15 N ATOM 0 H LYS A 41 -6.741 1.242 14.367 1.00 55.41 H new ATOM 0 HA LYS A 41 -8.174 0.465 16.705 1.00 33.12 H new ATOM 0 HB2 LYS A 41 -7.115 2.916 15.440 1.00 42.03 H new ATOM 0 HB3 LYS A 41 -8.600 3.182 16.331 1.00 42.03 H new ATOM 0 HG2 LYS A 41 -7.385 3.283 18.211 1.00 71.44 H new ATOM 0 HG3 LYS A 41 -7.047 1.573 18.035 1.00 71.44 H new ATOM 0 HD2 LYS A 41 -5.182 2.448 16.337 1.00 64.43 H new ATOM 0 HD3 LYS A 41 -5.351 3.933 17.252 1.00 64.43 H new ATOM 0 HE2 LYS A 41 -5.038 1.337 18.751 1.00 1.13 H new ATOM 0 HE3 LYS A 41 -3.626 2.046 17.994 1.00 1.13 H new ATOM 0 HZ1 LYS A 41 -3.863 2.786 20.275 1.00 44.15 H new ATOM 0 HZ2 LYS A 41 -4.038 4.103 19.217 1.00 44.15 H new ATOM 0 HZ3 LYS A 41 -5.407 3.415 19.951 1.00 44.15 H new ATOM 610 N CYS A 42 -9.879 1.270 14.066 1.00 11.41 N ATOM 611 CA CYS A 42 -11.219 1.343 13.496 1.00 42.31 C ATOM 612 C CYS A 42 -11.863 -0.039 13.443 1.00 54.20 C ATOM 613 O CYS A 42 -12.989 -0.227 13.904 1.00 24.25 O ATOM 614 CB CYS A 42 -11.166 1.948 12.091 1.00 22.44 C ATOM 615 SG CYS A 42 -12.349 1.209 10.919 1.00 3.22 S ATOM 0 H CYS A 42 -9.127 1.281 13.377 1.00 11.41 H new ATOM 0 HA CYS A 42 -11.826 1.983 14.137 1.00 42.31 H new ATOM 0 HB2 CYS A 42 -11.360 3.018 12.160 1.00 22.44 H new ATOM 0 HB3 CYS A 42 -10.157 1.832 11.695 1.00 22.44 H new ATOM 620 N GLN A 43 -11.142 -1.001 12.877 1.00 4.04 N ATOM 621 CA GLN A 43 -11.643 -2.365 12.764 1.00 75.31 C ATOM 622 C GLN A 43 -11.816 -2.998 14.141 1.00 73.02 C ATOM 623 O GLN A 43 -12.833 -3.631 14.420 1.00 33.13 O ATOM 624 CB GLN A 43 -10.693 -3.212 11.916 1.00 24.01 C ATOM 625 CG GLN A 43 -9.226 -3.010 12.262 1.00 71.24 C ATOM 626 CD GLN A 43 -8.553 -4.289 12.718 1.00 65.54 C ATOM 627 OE1 GLN A 43 -8.204 -4.438 13.889 1.00 2.42 O ATOM 628 NE2 GLN A 43 -8.366 -5.223 11.792 1.00 42.02 N ATOM 0 H GLN A 43 -10.209 -0.861 12.490 1.00 4.04 H new ATOM 0 HA GLN A 43 -12.617 -2.327 12.277 1.00 75.31 H new ATOM 0 HB2 GLN A 43 -10.946 -4.265 12.043 1.00 24.01 H new ATOM 0 HB3 GLN A 43 -10.846 -2.972 10.864 1.00 24.01 H new ATOM 0 HG2 GLN A 43 -8.702 -2.619 11.390 1.00 71.24 H new ATOM 0 HG3 GLN A 43 -9.142 -2.259 13.048 1.00 71.24 H new ATOM 0 HE21 GLN A 43 -8.671 -5.058 10.833 1.00 42.02 H new ATOM 0 HE22 GLN A 43 -7.918 -6.105 12.040 1.00 42.02 H new ATOM 637 N ASN A 44 -10.815 -2.822 14.997 1.00 31.52 N ATOM 638 CA ASN A 44 -10.856 -3.377 16.345 1.00 32.42 C ATOM 639 C ASN A 44 -10.498 -2.316 17.381 1.00 32.45 C ATOM 640 O ASN A 44 -9.397 -2.297 17.931 1.00 2.32 O ATOM 641 CB ASN A 44 -9.896 -4.563 16.460 1.00 33.35 C ATOM 642 CG ASN A 44 -10.378 -5.775 15.686 1.00 51.43 C ATOM 643 OD1 ASN A 44 -9.633 -6.358 14.899 1.00 60.45 O ATOM 644 ND2 ASN A 44 -11.630 -6.158 15.906 1.00 53.22 N ATOM 0 H ASN A 44 -9.966 -2.300 14.781 1.00 31.52 H new ATOM 0 HA ASN A 44 -11.872 -3.721 16.539 1.00 32.42 H new ATOM 0 HB2 ASN A 44 -8.913 -4.268 16.093 1.00 33.35 H new ATOM 0 HB3 ASN A 44 -9.777 -4.830 17.510 1.00 33.35 H new ATOM 0 HD21 ASN A 44 -12.010 -6.966 15.413 1.00 53.22 H new ATOM 0 HD22 ASN A 44 -12.212 -5.644 16.568 1.00 53.22 H new ATOM 651 N PRO A 45 -11.450 -1.412 17.656 1.00 74.41 N ATOM 652 CA PRO A 45 -11.260 -0.332 18.628 1.00 23.34 C ATOM 653 C PRO A 45 -11.198 -0.847 20.062 1.00 21.43 C ATOM 654 O PRO A 45 -10.907 -0.094 20.990 1.00 20.13 O ATOM 655 CB PRO A 45 -12.497 0.547 18.429 1.00 44.10 C ATOM 656 CG PRO A 45 -13.530 -0.373 17.877 1.00 52.34 C ATOM 657 CD PRO A 45 -12.787 -1.376 17.038 1.00 3.44 C ATOM 0 HA PRO A 45 -10.318 0.194 18.474 1.00 23.34 H new ATOM 0 HB2 PRO A 45 -12.823 0.990 19.370 1.00 44.10 H new ATOM 0 HB3 PRO A 45 -12.292 1.369 17.744 1.00 44.10 H new ATOM 0 HG2 PRO A 45 -14.081 -0.866 18.678 1.00 52.34 H new ATOM 0 HG3 PRO A 45 -14.259 0.173 17.278 1.00 52.34 H new ATOM 0 HD2 PRO A 45 -13.267 -2.354 17.061 1.00 3.44 H new ATOM 0 HD3 PRO A 45 -12.739 -1.069 15.993 1.00 3.44 H new ATOM 665 N ASN A 46 -11.473 -2.136 20.236 1.00 72.14 N ATOM 666 CA ASN A 46 -11.449 -2.752 21.557 1.00 2.25 C ATOM 667 C ASN A 46 -10.155 -3.533 21.770 1.00 14.41 C ATOM 668 O ASN A 46 -9.770 -3.820 22.904 1.00 74.21 O ATOM 669 CB ASN A 46 -12.653 -3.680 21.733 1.00 44.20 C ATOM 670 CG ASN A 46 -12.557 -4.921 20.867 1.00 24.22 C ATOM 671 OD1 ASN A 46 -12.145 -5.985 21.331 1.00 13.22 O ATOM 672 ND2 ASN A 46 -12.937 -4.791 19.602 1.00 42.54 N ATOM 0 H ASN A 46 -11.715 -2.774 19.478 1.00 72.14 H new ATOM 0 HA ASN A 46 -11.500 -1.957 22.301 1.00 2.25 H new ATOM 0 HB2 ASN A 46 -12.731 -3.975 22.779 1.00 44.20 H new ATOM 0 HB3 ASN A 46 -13.566 -3.138 21.486 1.00 44.20 H new ATOM 0 HD21 ASN A 46 -12.894 -5.592 18.972 1.00 42.54 H new ATOM 0 HD22 ASN A 46 -13.272 -3.890 19.260 1.00 42.54 H new ATOM 679 N HIS A 47 -9.488 -3.872 20.672 1.00 72.33 N ATOM 680 CA HIS A 47 -8.237 -4.619 20.738 1.00 41.25 C ATOM 681 C HIS A 47 -7.064 -3.688 21.031 1.00 20.44 C ATOM 682 O HIS A 47 -7.192 -2.468 20.944 1.00 43.33 O ATOM 683 CB HIS A 47 -7.994 -5.365 19.425 1.00 33.55 C ATOM 684 CG HIS A 47 -8.908 -6.535 19.224 1.00 23.34 C ATOM 685 ND1 HIS A 47 -9.011 -7.212 18.028 1.00 71.34 N ATOM 686 CD2 HIS A 47 -9.761 -7.149 20.077 1.00 54.20 C ATOM 687 CE1 HIS A 47 -9.890 -8.191 18.152 1.00 12.52 C ATOM 688 NE2 HIS A 47 -10.360 -8.174 19.387 1.00 42.14 N ATOM 0 H HIS A 47 -9.792 -3.642 19.726 1.00 72.33 H new ATOM 0 HA HIS A 47 -8.317 -5.342 21.549 1.00 41.25 H new ATOM 0 HB2 HIS A 47 -8.117 -4.671 18.594 1.00 33.55 H new ATOM 0 HB3 HIS A 47 -6.961 -5.712 19.400 1.00 33.55 H new ATOM 0 HD2 HIS A 47 -9.938 -6.882 21.109 1.00 54.20 H new ATOM 0 HE1 HIS A 47 -10.176 -8.886 17.376 1.00 12.52 H new ATOM 0 HE2 HIS A 47 -11.055 -8.818 19.766 1.00 42.14 H new ATOM 696 N GLU A 48 -5.923 -4.274 21.381 1.00 70.30 N ATOM 697 CA GLU A 48 -4.729 -3.497 21.689 1.00 2.52 C ATOM 698 C GLU A 48 -3.537 -3.981 20.868 1.00 11.13 C ATOM 699 O GLU A 48 -3.178 -5.158 20.909 1.00 43.24 O ATOM 700 CB GLU A 48 -4.405 -3.588 23.182 1.00 43.12 C ATOM 701 CG GLU A 48 -3.668 -2.373 23.720 1.00 24.22 C ATOM 702 CD GLU A 48 -3.031 -2.629 25.073 1.00 72.05 C ATOM 703 OE1 GLU A 48 -3.765 -3.000 26.012 1.00 33.33 O ATOM 704 OE2 GLU A 48 -1.800 -2.458 25.191 1.00 10.24 O ATOM 0 H GLU A 48 -5.801 -5.284 21.458 1.00 70.30 H new ATOM 0 HA GLU A 48 -4.927 -2.457 21.430 1.00 2.52 H new ATOM 0 HB2 GLU A 48 -5.333 -3.716 23.739 1.00 43.12 H new ATOM 0 HB3 GLU A 48 -3.801 -4.477 23.361 1.00 43.12 H new ATOM 0 HG2 GLU A 48 -2.896 -2.077 23.009 1.00 24.22 H new ATOM 0 HG3 GLU A 48 -4.363 -1.538 23.802 1.00 24.22 H new ATOM 711 N LYS A 49 -2.928 -3.065 20.123 1.00 11.20 N ATOM 712 CA LYS A 49 -1.777 -3.396 19.292 1.00 5.22 C ATOM 713 C LYS A 49 -0.584 -3.803 20.152 1.00 12.41 C ATOM 714 O LYS A 49 -0.292 -3.168 21.167 1.00 50.04 O ATOM 715 CB LYS A 49 -1.399 -2.204 18.409 1.00 32.04 C ATOM 716 CG LYS A 49 -0.060 -2.364 17.711 1.00 22.23 C ATOM 717 CD LYS A 49 0.994 -1.449 18.311 1.00 44.43 C ATOM 718 CE LYS A 49 2.264 -2.212 18.656 1.00 10.43 C ATOM 719 NZ LYS A 49 3.414 -1.296 18.893 1.00 22.05 N ATOM 0 H LYS A 49 -3.213 -2.087 20.078 1.00 11.20 H new ATOM 0 HA LYS A 49 -2.050 -4.239 18.657 1.00 5.22 H new ATOM 0 HB2 LYS A 49 -2.175 -2.058 17.658 1.00 32.04 H new ATOM 0 HB3 LYS A 49 -1.375 -1.303 19.021 1.00 32.04 H new ATOM 0 HG2 LYS A 49 0.270 -3.400 17.788 1.00 22.23 H new ATOM 0 HG3 LYS A 49 -0.173 -2.143 16.650 1.00 22.23 H new ATOM 0 HD2 LYS A 49 1.228 -0.651 17.607 1.00 44.43 H new ATOM 0 HD3 LYS A 49 0.598 -0.975 19.209 1.00 44.43 H new ATOM 0 HE2 LYS A 49 2.093 -2.818 19.546 1.00 10.43 H new ATOM 0 HE3 LYS A 49 2.507 -2.898 17.845 1.00 10.43 H new ATOM 0 HZ1 LYS A 49 4.215 -1.582 18.295 1.00 22.05 H new ATOM 0 HZ2 LYS A 49 3.136 -0.322 18.657 1.00 22.05 H new ATOM 0 HZ3 LYS A 49 3.695 -1.343 19.893 1.00 22.05 H new ATOM 733 N LEU A 50 0.102 -4.863 19.740 1.00 0.12 N ATOM 734 CA LEU A 50 1.265 -5.354 20.472 1.00 15.43 C ATOM 735 C LEU A 50 2.527 -5.248 19.623 1.00 3.43 C ATOM 736 O LEU A 50 2.457 -5.100 18.404 1.00 42.20 O ATOM 737 CB LEU A 50 1.046 -6.805 20.902 1.00 34.23 C ATOM 738 CG LEU A 50 0.407 -7.009 22.277 1.00 64.12 C ATOM 739 CD1 LEU A 50 1.331 -6.505 23.374 1.00 2.45 C ATOM 740 CD2 LEU A 50 -0.941 -6.308 22.348 1.00 52.31 C ATOM 0 H LEU A 50 -0.127 -5.399 18.903 1.00 0.12 H new ATOM 0 HA LEU A 50 1.393 -4.734 21.359 1.00 15.43 H new ATOM 0 HB2 LEU A 50 0.419 -7.293 20.156 1.00 34.23 H new ATOM 0 HB3 LEU A 50 2.009 -7.315 20.892 1.00 34.23 H new ATOM 0 HG LEU A 50 0.246 -8.077 22.427 1.00 64.12 H new ATOM 0 HD11 LEU A 50 0.860 -6.658 24.345 1.00 2.45 H new ATOM 0 HD12 LEU A 50 2.273 -7.053 23.337 1.00 2.45 H new ATOM 0 HD13 LEU A 50 1.524 -5.442 23.228 1.00 2.45 H new ATOM 0 HD21 LEU A 50 -1.381 -6.464 23.333 1.00 52.31 H new ATOM 0 HD22 LEU A 50 -0.805 -5.240 22.176 1.00 52.31 H new ATOM 0 HD23 LEU A 50 -1.604 -6.717 21.586 1.00 52.31 H new ATOM 752 N GLY A 51 3.682 -5.326 20.277 1.00 24.42 N ATOM 753 CA GLY A 51 4.945 -5.240 19.566 1.00 14.43 C ATOM 754 C GLY A 51 6.031 -6.078 20.209 1.00 21.34 C ATOM 755 O GLY A 51 7.209 -5.939 19.880 1.00 23.11 O ATOM 0 H GLY A 51 3.766 -5.447 21.286 1.00 24.42 H new ATOM 0 HA2 GLY A 51 4.801 -5.566 18.536 1.00 14.43 H new ATOM 0 HA3 GLY A 51 5.267 -4.199 19.529 1.00 14.43 H new ATOM 759 N TYR A 52 5.636 -6.950 21.130 1.00 31.32 N ATOM 760 CA TYR A 52 6.585 -7.812 21.824 1.00 5.14 C ATOM 761 C TYR A 52 5.863 -8.771 22.766 1.00 64.12 C ATOM 762 O TYR A 52 6.119 -8.789 23.970 1.00 0.14 O ATOM 763 CB TYR A 52 7.591 -6.969 22.610 1.00 1.23 C ATOM 764 CG TYR A 52 8.953 -7.613 22.738 1.00 70.44 C ATOM 765 CD1 TYR A 52 9.244 -8.466 23.795 1.00 32.30 C ATOM 766 CD2 TYR A 52 9.949 -7.370 21.799 1.00 13.04 C ATOM 767 CE1 TYR A 52 10.487 -9.057 23.916 1.00 52.45 C ATOM 768 CE2 TYR A 52 11.194 -7.957 21.911 1.00 22.11 C ATOM 769 CZ TYR A 52 11.459 -8.799 22.971 1.00 34.11 C ATOM 770 OH TYR A 52 12.698 -9.386 23.087 1.00 73.42 O ATOM 0 H TYR A 52 4.665 -7.078 21.413 1.00 31.32 H new ATOM 0 HA TYR A 52 7.118 -8.399 21.076 1.00 5.14 H new ATOM 0 HB2 TYR A 52 7.701 -6.001 22.121 1.00 1.23 H new ATOM 0 HB3 TYR A 52 7.193 -6.780 23.607 1.00 1.23 H new ATOM 0 HD1 TYR A 52 8.485 -8.671 24.536 1.00 32.30 H new ATOM 0 HD2 TYR A 52 9.746 -6.711 20.968 1.00 13.04 H new ATOM 0 HE1 TYR A 52 10.697 -9.717 24.745 1.00 52.45 H new ATOM 0 HE2 TYR A 52 11.956 -7.758 21.172 1.00 22.11 H new ATOM 0 HH TYR A 52 13.266 -9.102 22.340 1.00 73.42 H new ATOM 780 N THR A 53 4.959 -9.570 22.207 1.00 0.42 N ATOM 781 CA THR A 53 4.199 -10.532 22.995 1.00 54.34 C ATOM 782 C THR A 53 4.118 -11.880 22.287 1.00 12.42 C ATOM 783 O THR A 53 4.293 -11.965 21.071 1.00 33.43 O ATOM 784 CB THR A 53 2.771 -10.025 23.275 1.00 61.34 C ATOM 785 OG1 THR A 53 2.347 -9.149 22.225 1.00 45.35 O ATOM 786 CG2 THR A 53 2.708 -9.295 24.608 1.00 74.42 C ATOM 0 H THR A 53 4.736 -9.570 21.212 1.00 0.42 H new ATOM 0 HA THR A 53 4.726 -10.653 23.942 1.00 54.34 H new ATOM 0 HB THR A 53 2.105 -10.887 23.319 1.00 61.34 H new ATOM 0 HG1 THR A 53 2.552 -9.556 21.357 1.00 45.35 H new ATOM 0 HG21 THR A 53 1.690 -8.946 24.784 1.00 74.42 H new ATOM 0 HG22 THR A 53 3.003 -9.973 25.409 1.00 74.42 H new ATOM 0 HG23 THR A 53 3.386 -8.441 24.588 1.00 74.42 H new ATOM 794 N HIS A 54 3.851 -12.931 23.056 1.00 50.04 N ATOM 795 CA HIS A 54 3.746 -14.276 22.501 1.00 15.02 C ATOM 796 C HIS A 54 2.663 -14.338 21.428 1.00 11.10 C ATOM 797 O HIS A 54 2.670 -15.227 20.577 1.00 3.31 O ATOM 798 CB HIS A 54 3.440 -15.285 23.609 1.00 1.50 C ATOM 799 CG HIS A 54 4.442 -16.394 23.702 1.00 71.02 C ATOM 800 ND1 HIS A 54 4.101 -17.691 24.023 1.00 1.12 N ATOM 801 CD2 HIS A 54 5.782 -16.395 23.511 1.00 0.04 C ATOM 802 CE1 HIS A 54 5.188 -18.441 24.028 1.00 24.23 C ATOM 803 NE2 HIS A 54 6.222 -17.679 23.720 1.00 1.24 N ATOM 0 H HIS A 54 3.704 -12.877 24.064 1.00 50.04 H new ATOM 0 HA HIS A 54 4.702 -14.529 22.043 1.00 15.02 H new ATOM 0 HB2 HIS A 54 3.399 -14.762 24.564 1.00 1.50 H new ATOM 0 HB3 HIS A 54 2.452 -15.712 23.437 1.00 1.50 H new ATOM 0 HD2 HIS A 54 6.392 -15.544 23.244 1.00 0.04 H new ATOM 0 HE1 HIS A 54 5.225 -19.498 24.247 1.00 24.23 H new ATOM 0 HE2 HIS A 54 7.190 -17.993 23.649 1.00 1.24 H new ATOM 811 N GLU A 55 1.734 -13.388 21.476 1.00 73.40 N ATOM 812 CA GLU A 55 0.644 -13.337 20.508 1.00 20.33 C ATOM 813 C GLU A 55 1.115 -12.729 19.190 1.00 20.42 C ATOM 814 O GLU A 55 0.447 -12.852 18.163 1.00 63.41 O ATOM 815 CB GLU A 55 -0.527 -12.526 21.067 1.00 5.34 C ATOM 816 CG GLU A 55 -0.245 -11.036 21.160 1.00 4.44 C ATOM 817 CD GLU A 55 -0.951 -10.380 22.331 1.00 33.10 C ATOM 818 OE1 GLU A 55 -0.485 -10.550 23.477 1.00 51.22 O ATOM 819 OE2 GLU A 55 -1.971 -9.697 22.100 1.00 11.14 O ATOM 0 H GLU A 55 1.714 -12.644 22.174 1.00 73.40 H new ATOM 0 HA GLU A 55 0.312 -14.358 20.319 1.00 20.33 H new ATOM 0 HB2 GLU A 55 -1.401 -12.683 20.435 1.00 5.34 H new ATOM 0 HB3 GLU A 55 -0.778 -12.902 22.059 1.00 5.34 H new ATOM 0 HG2 GLU A 55 0.829 -10.879 21.254 1.00 4.44 H new ATOM 0 HG3 GLU A 55 -0.558 -10.552 20.235 1.00 4.44 H new ATOM 826 N CYS A 56 2.269 -12.073 19.228 1.00 45.54 N ATOM 827 CA CYS A 56 2.831 -11.444 18.038 1.00 0.11 C ATOM 828 C CYS A 56 4.265 -11.911 17.801 1.00 15.45 C ATOM 829 O CYS A 56 5.133 -11.119 17.436 1.00 13.24 O ATOM 830 CB CYS A 56 2.795 -9.921 18.176 1.00 41.44 C ATOM 831 SG CYS A 56 1.116 -9.224 18.297 1.00 61.31 S ATOM 0 H CYS A 56 2.834 -11.963 20.070 1.00 45.54 H new ATOM 0 HA CYS A 56 2.225 -11.739 17.181 1.00 0.11 H new ATOM 0 HB2 CYS A 56 3.361 -9.634 19.062 1.00 41.44 H new ATOM 0 HB3 CYS A 56 3.300 -9.477 17.318 1.00 41.44 H new ATOM 836 N GLU A 57 4.503 -13.201 18.012 1.00 22.32 N ATOM 837 CA GLU A 57 5.831 -13.773 17.822 1.00 2.23 C ATOM 838 C GLU A 57 6.389 -13.409 16.449 1.00 11.33 C ATOM 839 O GLU A 57 7.543 -13.000 16.326 1.00 51.31 O ATOM 840 CB GLU A 57 5.783 -15.294 17.978 1.00 22.13 C ATOM 841 CG GLU A 57 6.860 -15.846 18.897 1.00 21.11 C ATOM 842 CD GLU A 57 8.252 -15.716 18.309 1.00 13.20 C ATOM 843 OE1 GLU A 57 8.488 -16.268 17.214 1.00 11.23 O ATOM 844 OE2 GLU A 57 9.105 -15.061 18.944 1.00 14.14 O ATOM 0 H GLU A 57 3.795 -13.870 18.314 1.00 22.32 H new ATOM 0 HA GLU A 57 6.490 -13.358 18.585 1.00 2.23 H new ATOM 0 HB2 GLU A 57 4.805 -15.580 18.365 1.00 22.13 H new ATOM 0 HB3 GLU A 57 5.884 -15.755 16.995 1.00 22.13 H new ATOM 0 HG2 GLU A 57 6.822 -15.321 19.851 1.00 21.11 H new ATOM 0 HG3 GLU A 57 6.653 -16.896 19.103 1.00 21.11 H new ATOM 851 N GLU A 58 5.560 -13.561 15.421 1.00 64.51 N ATOM 852 CA GLU A 58 5.971 -13.250 14.057 1.00 64.31 C ATOM 853 C GLU A 58 6.532 -11.834 13.967 1.00 13.34 C ATOM 854 O GLU A 58 7.399 -11.549 13.142 1.00 53.22 O ATOM 855 CB GLU A 58 4.790 -13.405 13.097 1.00 41.12 C ATOM 856 CG GLU A 58 4.869 -14.650 12.230 1.00 21.42 C ATOM 857 CD GLU A 58 3.510 -15.100 11.729 1.00 2.24 C ATOM 858 OE1 GLU A 58 2.646 -14.230 11.495 1.00 41.52 O ATOM 859 OE2 GLU A 58 3.311 -16.323 11.572 1.00 45.31 O ATOM 0 H GLU A 58 4.601 -13.897 15.507 1.00 64.51 H new ATOM 0 HA GLU A 58 6.755 -13.951 13.772 1.00 64.31 H new ATOM 0 HB2 GLU A 58 3.865 -13.432 13.674 1.00 41.12 H new ATOM 0 HB3 GLU A 58 4.738 -12.527 12.453 1.00 41.12 H new ATOM 0 HG2 GLU A 58 5.519 -14.454 11.378 1.00 21.42 H new ATOM 0 HG3 GLU A 58 5.327 -15.457 12.801 1.00 21.42 H new ATOM 866 N ALA A 59 6.029 -10.950 14.823 1.00 1.31 N ATOM 867 CA ALA A 59 6.480 -9.564 14.842 1.00 14.42 C ATOM 868 C ALA A 59 7.902 -9.456 15.382 1.00 14.14 C ATOM 869 O ALA A 59 8.685 -8.619 14.932 1.00 15.35 O ATOM 870 CB ALA A 59 5.531 -8.712 15.673 1.00 4.12 C ATOM 0 H ALA A 59 5.309 -11.169 15.512 1.00 1.31 H new ATOM 0 HA ALA A 59 6.480 -9.194 13.817 1.00 14.42 H new ATOM 0 HB1 ALA A 59 5.880 -7.679 15.679 1.00 4.12 H new ATOM 0 HB2 ALA A 59 4.531 -8.755 15.242 1.00 4.12 H new ATOM 0 HB3 ALA A 59 5.502 -9.091 16.695 1.00 4.12 H new ATOM 876 N ILE A 60 8.228 -10.307 16.349 1.00 64.01 N ATOM 877 CA ILE A 60 9.557 -10.307 16.949 1.00 15.14 C ATOM 878 C ILE A 60 10.640 -10.461 15.888 1.00 70.15 C ATOM 879 O ILE A 60 11.632 -9.732 15.886 1.00 51.42 O ATOM 880 CB ILE A 60 9.706 -11.436 17.987 1.00 54.35 C ATOM 881 CG1 ILE A 60 8.658 -11.285 19.091 1.00 13.42 C ATOM 882 CG2 ILE A 60 11.108 -11.432 18.576 1.00 43.15 C ATOM 883 CD1 ILE A 60 8.757 -9.976 19.843 1.00 11.13 C ATOM 0 H ILE A 60 7.591 -11.005 16.734 1.00 64.01 H new ATOM 0 HA ILE A 60 9.677 -9.346 17.449 1.00 15.14 H new ATOM 0 HB ILE A 60 9.545 -12.392 17.488 1.00 54.35 H new ATOM 0 HG12 ILE A 60 7.664 -11.368 18.651 1.00 13.42 H new ATOM 0 HG13 ILE A 60 8.764 -12.109 19.797 1.00 13.42 H new ATOM 0 HG21 ILE A 60 11.198 -12.235 19.307 1.00 43.15 H new ATOM 0 HG22 ILE A 60 11.837 -11.583 17.780 1.00 43.15 H new ATOM 0 HG23 ILE A 60 11.295 -10.475 19.063 1.00 43.15 H new ATOM 0 HD11 ILE A 60 7.984 -9.938 20.610 1.00 11.13 H new ATOM 0 HD12 ILE A 60 9.738 -9.899 20.312 1.00 11.13 H new ATOM 0 HD13 ILE A 60 8.621 -9.147 19.149 1.00 11.13 H new ATOM 895 N LYS A 61 10.443 -11.415 14.983 1.00 0.44 N ATOM 896 CA LYS A 61 11.401 -11.664 13.913 1.00 72.03 C ATOM 897 C LYS A 61 11.159 -10.723 12.737 1.00 62.45 C ATOM 898 O LYS A 61 12.101 -10.278 12.082 1.00 21.23 O ATOM 899 CB LYS A 61 11.306 -13.118 13.445 1.00 44.05 C ATOM 900 CG LYS A 61 9.984 -13.458 12.780 1.00 71.15 C ATOM 901 CD LYS A 61 9.934 -14.915 12.351 1.00 52.03 C ATOM 902 CE LYS A 61 9.759 -15.842 13.544 1.00 5.42 C ATOM 903 NZ LYS A 61 9.585 -17.260 13.125 1.00 55.34 N ATOM 0 H LYS A 61 9.628 -12.028 14.970 1.00 0.44 H new ATOM 0 HA LYS A 61 12.402 -11.479 14.304 1.00 72.03 H new ATOM 0 HB2 LYS A 61 12.117 -13.319 12.745 1.00 44.05 H new ATOM 0 HB3 LYS A 61 11.452 -13.777 14.301 1.00 44.05 H new ATOM 0 HG2 LYS A 61 9.165 -13.253 13.470 1.00 71.15 H new ATOM 0 HG3 LYS A 61 9.837 -12.817 11.911 1.00 71.15 H new ATOM 0 HD2 LYS A 61 9.111 -15.061 11.652 1.00 52.03 H new ATOM 0 HD3 LYS A 61 10.852 -15.171 11.821 1.00 52.03 H new ATOM 0 HE2 LYS A 61 10.628 -15.761 14.197 1.00 5.42 H new ATOM 0 HE3 LYS A 61 8.892 -15.526 14.125 1.00 5.42 H new ATOM 0 HZ1 LYS A 61 9.469 -17.859 13.967 1.00 55.34 H new ATOM 0 HZ2 LYS A 61 8.742 -17.343 12.522 1.00 55.34 H new ATOM 0 HZ3 LYS A 61 10.423 -17.570 12.593 1.00 55.34 H new ATOM 917 N ASN A 62 9.891 -10.424 12.475 1.00 70.23 N ATOM 918 CA ASN A 62 9.526 -9.535 11.378 1.00 61.34 C ATOM 919 C ASN A 62 10.152 -8.157 11.563 1.00 5.43 C ATOM 920 O ASN A 62 10.659 -7.561 10.613 1.00 11.41 O ATOM 921 CB ASN A 62 8.004 -9.408 11.281 1.00 5.24 C ATOM 922 CG ASN A 62 7.570 -8.539 10.117 1.00 14.21 C ATOM 923 OD1 ASN A 62 7.369 -9.027 9.005 1.00 51.01 O ATOM 924 ND2 ASN A 62 7.422 -7.243 10.369 1.00 62.33 N ATOM 0 H ASN A 62 9.099 -10.784 13.007 1.00 70.23 H new ATOM 0 HA ASN A 62 9.907 -9.966 10.452 1.00 61.34 H new ATOM 0 HB2 ASN A 62 7.565 -10.400 11.174 1.00 5.24 H new ATOM 0 HB3 ASN A 62 7.617 -8.987 12.209 1.00 5.24 H new ATOM 0 HD21 ASN A 62 7.131 -6.609 9.625 1.00 62.33 H new ATOM 0 HD22 ASN A 62 7.600 -6.882 11.306 1.00 62.33 H new ATOM 931 N ALA A 63 10.114 -7.656 12.794 1.00 64.31 N ATOM 932 CA ALA A 63 10.680 -6.350 13.105 1.00 4.42 C ATOM 933 C ALA A 63 12.199 -6.422 13.220 1.00 22.41 C ATOM 934 O ALA A 63 12.781 -7.490 13.413 1.00 72.21 O ATOM 935 CB ALA A 63 10.077 -5.806 14.392 1.00 22.20 C ATOM 0 H ALA A 63 9.697 -8.136 13.592 1.00 64.31 H new ATOM 0 HA ALA A 63 10.436 -5.672 12.287 1.00 4.42 H new ATOM 0 HB1 ALA A 63 10.509 -4.830 14.612 1.00 22.20 H new ATOM 0 HB2 ALA A 63 8.998 -5.707 14.275 1.00 22.20 H new ATOM 0 HB3 ALA A 63 10.292 -6.491 15.212 1.00 22.20 H new ATOM 941 N PRO A 64 12.859 -5.261 13.098 1.00 11.14 N ATOM 942 CA PRO A 64 14.319 -5.167 13.185 1.00 23.22 C ATOM 943 C PRO A 64 14.834 -5.424 14.597 1.00 32.34 C ATOM 944 O PRO A 64 14.189 -5.056 15.580 1.00 61.54 O ATOM 945 CB PRO A 64 14.608 -3.724 12.766 1.00 54.45 C ATOM 946 CG PRO A 64 13.358 -2.979 13.086 1.00 33.10 C ATOM 947 CD PRO A 64 12.230 -3.950 12.867 1.00 0.45 C ATOM 0 HA PRO A 64 14.812 -5.913 12.562 1.00 23.22 H new ATOM 0 HB2 PRO A 64 15.461 -3.317 13.309 1.00 54.45 H new ATOM 0 HB3 PRO A 64 14.846 -3.660 11.704 1.00 54.45 H new ATOM 0 HG2 PRO A 64 13.370 -2.620 14.115 1.00 33.10 H new ATOM 0 HG3 PRO A 64 13.250 -2.104 12.445 1.00 33.10 H new ATOM 0 HD2 PRO A 64 11.407 -3.772 13.559 1.00 0.45 H new ATOM 0 HD3 PRO A 64 11.822 -3.872 11.859 1.00 0.45 H new ATOM 955 N ARG A 65 15.999 -6.057 14.692 1.00 74.23 N ATOM 956 CA ARG A 65 16.599 -6.364 15.984 1.00 10.14 C ATOM 957 C ARG A 65 17.927 -5.633 16.154 1.00 4.41 C ATOM 958 O ARG A 65 18.995 -6.148 15.821 1.00 52.00 O ATOM 959 CB ARG A 65 16.813 -7.872 16.126 1.00 11.14 C ATOM 960 CG ARG A 65 15.520 -8.671 16.153 1.00 41.32 C ATOM 961 CD ARG A 65 15.602 -9.830 17.133 1.00 34.32 C ATOM 962 NE ARG A 65 15.032 -11.056 16.580 1.00 14.20 N ATOM 963 CZ ARG A 65 15.245 -12.262 17.093 1.00 65.52 C ATOM 964 NH1 ARG A 65 16.012 -12.404 18.165 1.00 30.32 N ATOM 965 NH2 ARG A 65 14.692 -13.330 16.533 1.00 74.32 N ATOM 0 H ARG A 65 16.546 -6.367 13.889 1.00 74.23 H new ATOM 0 HA ARG A 65 15.915 -6.026 16.763 1.00 10.14 H new ATOM 0 HB2 ARG A 65 17.429 -8.222 15.298 1.00 11.14 H new ATOM 0 HB3 ARG A 65 17.370 -8.067 17.043 1.00 11.14 H new ATOM 0 HG2 ARG A 65 14.693 -8.017 16.429 1.00 41.32 H new ATOM 0 HG3 ARG A 65 15.305 -9.052 15.154 1.00 41.32 H new ATOM 0 HD2 ARG A 65 16.644 -10.004 17.402 1.00 34.32 H new ATOM 0 HD3 ARG A 65 15.075 -9.567 18.050 1.00 34.32 H new ATOM 0 HE ARG A 65 14.438 -10.982 15.754 1.00 14.20 H new ATOM 0 HH11 ARG A 65 16.440 -11.586 18.598 1.00 30.32 H new ATOM 0 HH12 ARG A 65 16.174 -13.332 18.557 1.00 30.32 H new ATOM 0 HH21 ARG A 65 14.102 -13.225 15.707 1.00 74.32 H new ATOM 0 HH22 ARG A 65 14.856 -14.256 16.928 1.00 74.32 H new ATOM 979 N PRO A 66 17.862 -4.402 16.684 1.00 24.20 N ATOM 980 CA PRO A 66 19.051 -3.574 16.910 1.00 54.21 C ATOM 981 C PRO A 66 19.931 -4.116 18.030 1.00 21.34 C ATOM 982 O PRO A 66 20.813 -4.942 17.795 1.00 32.42 O ATOM 983 CB PRO A 66 18.466 -2.214 17.300 1.00 51.10 C ATOM 984 CG PRO A 66 17.123 -2.527 17.863 1.00 13.42 C ATOM 985 CD PRO A 66 16.624 -3.725 17.104 1.00 21.11 C ATOM 0 HA PRO A 66 19.697 -3.540 16.033 1.00 54.21 H new ATOM 0 HB2 PRO A 66 19.094 -1.708 18.033 1.00 51.10 H new ATOM 0 HB3 PRO A 66 18.389 -1.554 16.436 1.00 51.10 H new ATOM 0 HG2 PRO A 66 17.187 -2.740 18.930 1.00 13.42 H new ATOM 0 HG3 PRO A 66 16.445 -1.682 17.747 1.00 13.42 H new ATOM 0 HD2 PRO A 66 16.006 -4.369 17.730 1.00 21.11 H new ATOM 0 HD3 PRO A 66 16.015 -3.434 16.248 1.00 21.11 H new TER 993 PRO A 66