USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 455 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 180:sc= -0.0979 (180deg=-0.0979) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -47:sc= 0.357 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -159:sc= -0.15 (180deg=-0.677) USER MOD Single : A 21 LYS NZ :NH3+ -102:sc= 0.882 (180deg=-2.47!) USER MOD Single : A 24 TYR OH : rot 180:sc= -0.0386 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.524 USER MOD Single : A 26 ASN : amide:sc= -1.42! C(o=-1.4!,f=-9.6!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.969 X(o=-0.97,f=-0.72) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 64:sc= 0.58 USER MOD Single : A 40 GLN : amide:sc= -1.23 K(o=-1.2,f=-5.8!) USER MOD Single : A 43 ASN : amide:sc= 0.628 K(o=0.63,f=-2.2!) USER MOD Single : A 45 ASN : amide:sc= -1.46! C(o=-1.5!,f=-0.75!) USER MOD Single : A 46 ASN : amide:sc= -2.54! C(o=-2.5!,f=-6!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.498 K(o=-0.5,f=-1.4!) USER MOD Single : A 56 THR OG1 : rot -140:sc= -0.0331 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -110:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.804 -16.594 0.836 1.00 31.02 N ATOM 2 CA LYS A 1 6.064 -16.560 0.102 1.00 40.13 C ATOM 3 C LYS A 1 5.847 -16.299 -1.385 1.00 43.41 C ATOM 4 O LYS A 1 6.783 -15.918 -2.085 1.00 2.14 O ATOM 5 CB LYS A 1 6.840 -17.894 0.285 1.00 62.34 C ATOM 6 CG LYS A 1 6.115 -19.136 -0.193 1.00 32.04 C ATOM 7 CD LYS A 1 6.987 -20.367 -0.090 1.00 35.11 C ATOM 8 CE LYS A 1 6.249 -21.604 -0.575 1.00 64.13 C ATOM 9 NZ LYS A 1 7.121 -22.790 -0.591 1.00 3.24 N ATOM 0 H1 LYS A 1 4.993 -16.774 1.843 1.00 31.02 H new ATOM 0 H2 LYS A 1 4.317 -15.681 0.733 1.00 31.02 H new ATOM 0 H3 LYS A 1 4.202 -17.352 0.456 1.00 31.02 H new ATOM 0 HA LYS A 1 6.651 -15.738 0.512 1.00 40.13 H new ATOM 0 HB2 LYS A 1 7.788 -17.819 -0.247 1.00 62.34 H new ATOM 0 HB3 LYS A 1 7.076 -18.016 1.342 1.00 62.34 H new ATOM 0 HG2 LYS A 1 5.211 -19.280 0.399 1.00 32.04 H new ATOM 0 HG3 LYS A 1 5.800 -18.998 -1.228 1.00 32.04 H new ATOM 0 HD2 LYS A 1 7.892 -20.225 -0.680 1.00 35.11 H new ATOM 0 HD3 LYS A 1 7.300 -20.509 0.944 1.00 35.11 H new ATOM 0 HE2 LYS A 1 5.391 -21.792 0.071 1.00 64.13 H new ATOM 0 HE3 LYS A 1 5.860 -21.425 -1.577 1.00 64.13 H new ATOM 0 HZ1 LYS A 1 6.582 -23.613 -0.927 1.00 3.24 H new ATOM 0 HZ2 LYS A 1 7.926 -22.620 -1.227 1.00 3.24 H new ATOM 0 HZ3 LYS A 1 7.472 -22.976 0.370 1.00 3.24 H new ATOM 22 N ASP A 2 4.621 -16.485 -1.865 1.00 24.05 N ATOM 23 CA ASP A 2 4.306 -16.278 -3.283 1.00 10.42 C ATOM 24 C ASP A 2 4.152 -14.792 -3.537 1.00 20.42 C ATOM 25 O ASP A 2 5.041 -14.196 -4.155 1.00 64.21 O ATOM 26 CB ASP A 2 3.048 -17.051 -3.686 1.00 64.33 C ATOM 27 CG ASP A 2 2.759 -16.993 -5.166 1.00 62.43 C ATOM 28 OD1 ASP A 2 3.396 -17.743 -5.927 1.00 31.12 O ATOM 29 OD2 ASP A 2 1.879 -16.215 -5.596 1.00 53.54 O ATOM 0 H ASP A 2 3.827 -16.779 -1.297 1.00 24.05 H new ATOM 0 HA ASP A 2 5.120 -16.662 -3.898 1.00 10.42 H new ATOM 0 HB2 ASP A 2 3.158 -18.093 -3.385 1.00 64.33 H new ATOM 0 HB3 ASP A 2 2.194 -16.650 -3.140 1.00 64.33 H new ATOM 34 N ARG A 3 3.108 -14.184 -2.968 1.00 44.20 N ATOM 35 CA ARG A 3 2.777 -12.738 -3.058 1.00 15.33 C ATOM 36 C ARG A 3 2.640 -12.209 -4.504 1.00 53.43 C ATOM 37 O ARG A 3 3.203 -12.746 -5.463 1.00 41.02 O ATOM 38 CB ARG A 3 3.895 -11.870 -2.464 1.00 63.41 C ATOM 39 CG ARG A 3 4.356 -12.141 -1.060 1.00 64.33 C ATOM 40 CD ARG A 3 5.481 -11.167 -0.775 1.00 2.54 C ATOM 41 NE ARG A 3 6.211 -11.417 0.458 1.00 32.01 N ATOM 42 CZ ARG A 3 7.523 -11.160 0.594 1.00 4.33 C ATOM 43 NH1 ARG A 3 8.242 -10.774 -0.471 1.00 14.30 N ATOM 44 NH2 ARG A 3 8.110 -11.304 1.774 1.00 55.21 N ATOM 0 H ARG A 3 2.433 -14.700 -2.404 1.00 44.20 H new ATOM 0 HA ARG A 3 1.830 -12.666 -2.522 1.00 15.33 H new ATOM 0 HB2 ARG A 3 4.762 -11.957 -3.118 1.00 63.41 H new ATOM 0 HB3 ARG A 3 3.565 -10.832 -2.508 1.00 63.41 H new ATOM 0 HG2 ARG A 3 3.539 -12.006 -0.352 1.00 64.33 H new ATOM 0 HG3 ARG A 3 4.700 -13.170 -0.958 1.00 64.33 H new ATOM 0 HD2 ARG A 3 6.184 -11.193 -1.608 1.00 2.54 H new ATOM 0 HD3 ARG A 3 5.068 -10.159 -0.738 1.00 2.54 H new ATOM 0 HE ARG A 3 5.705 -11.804 1.254 1.00 32.01 H new ATOM 0 HH11 ARG A 3 7.793 -10.676 -1.381 1.00 14.30 H new ATOM 0 HH12 ARG A 3 9.238 -10.578 -0.370 1.00 14.30 H new ATOM 0 HH21 ARG A 3 7.566 -11.610 2.580 1.00 55.21 H new ATOM 0 HH22 ARG A 3 9.106 -11.109 1.875 1.00 55.21 H new ATOM 58 N PRO A 4 1.839 -11.177 -4.683 1.00 52.15 N ATOM 59 CA PRO A 4 1.997 -10.293 -5.818 1.00 1.22 C ATOM 60 C PRO A 4 3.198 -9.428 -5.389 1.00 70.32 C ATOM 61 O PRO A 4 3.191 -8.910 -4.256 1.00 31.32 O ATOM 62 CB PRO A 4 0.689 -9.500 -5.844 1.00 14.30 C ATOM 63 CG PRO A 4 -0.218 -10.241 -4.930 1.00 41.52 C ATOM 64 CD PRO A 4 0.669 -10.830 -3.887 1.00 62.24 C ATOM 0 HA PRO A 4 2.171 -10.733 -6.800 1.00 1.22 H new ATOM 0 HB2 PRO A 4 0.840 -8.475 -5.506 1.00 14.30 H new ATOM 0 HB3 PRO A 4 0.278 -9.446 -6.852 1.00 14.30 H new ATOM 0 HG2 PRO A 4 -0.959 -9.576 -4.486 1.00 41.52 H new ATOM 0 HG3 PRO A 4 -0.766 -11.017 -5.464 1.00 41.52 H new ATOM 0 HD2 PRO A 4 0.905 -10.118 -3.096 1.00 62.24 H new ATOM 0 HD3 PRO A 4 0.222 -11.702 -3.409 1.00 62.24 H new ATOM 72 N SER A 5 4.215 -9.258 -6.195 1.00 34.22 N ATOM 73 CA SER A 5 5.440 -8.561 -5.827 1.00 63.20 C ATOM 74 C SER A 5 5.259 -7.104 -5.366 1.00 33.51 C ATOM 75 O SER A 5 6.178 -6.519 -4.774 1.00 74.30 O ATOM 76 CB SER A 5 6.408 -8.624 -6.987 1.00 12.33 C ATOM 77 OG SER A 5 5.820 -8.085 -8.169 1.00 1.31 O ATOM 0 H SER A 5 4.223 -9.607 -7.153 1.00 34.22 H new ATOM 0 HA SER A 5 5.828 -9.080 -4.950 1.00 63.20 H new ATOM 0 HB2 SER A 5 7.314 -8.070 -6.741 1.00 12.33 H new ATOM 0 HB3 SER A 5 6.705 -9.658 -7.162 1.00 12.33 H new ATOM 0 HG SER A 5 6.464 -8.134 -8.906 1.00 1.31 H new ATOM 83 N LEU A 6 4.093 -6.522 -5.598 1.00 24.31 N ATOM 84 CA LEU A 6 3.859 -5.135 -5.246 1.00 1.10 C ATOM 85 C LEU A 6 3.417 -4.966 -3.789 1.00 24.44 C ATOM 86 O LEU A 6 2.768 -4.001 -3.437 1.00 5.41 O ATOM 87 CB LEU A 6 2.870 -4.403 -6.216 1.00 72.11 C ATOM 88 CG LEU A 6 1.360 -4.741 -6.161 1.00 51.03 C ATOM 89 CD1 LEU A 6 0.577 -3.772 -7.030 1.00 53.34 C ATOM 90 CD2 LEU A 6 1.080 -6.155 -6.618 1.00 23.23 C ATOM 0 H LEU A 6 3.296 -6.990 -6.028 1.00 24.31 H new ATOM 0 HA LEU A 6 4.829 -4.650 -5.360 1.00 1.10 H new ATOM 0 HB2 LEU A 6 2.972 -3.332 -6.040 1.00 72.11 H new ATOM 0 HB3 LEU A 6 3.210 -4.592 -7.234 1.00 72.11 H new ATOM 0 HG LEU A 6 1.046 -4.651 -5.121 1.00 51.03 H new ATOM 0 HD11 LEU A 6 -0.484 -4.018 -6.985 1.00 53.34 H new ATOM 0 HD12 LEU A 6 0.729 -2.755 -6.669 1.00 53.34 H new ATOM 0 HD13 LEU A 6 0.923 -3.847 -8.061 1.00 53.34 H new ATOM 0 HD21 LEU A 6 0.009 -6.350 -6.563 1.00 23.23 H new ATOM 0 HD22 LEU A 6 1.419 -6.279 -7.646 1.00 23.23 H new ATOM 0 HD23 LEU A 6 1.610 -6.857 -5.974 1.00 23.23 H new ATOM 102 N CYS A 7 3.780 -5.904 -2.948 1.00 11.51 N ATOM 103 CA CYS A 7 3.518 -5.835 -1.523 1.00 24.43 C ATOM 104 C CYS A 7 4.837 -5.648 -0.793 1.00 32.34 C ATOM 105 O CYS A 7 4.914 -5.213 0.338 1.00 32.53 O ATOM 106 CB CYS A 7 2.848 -7.132 -1.081 1.00 34.24 C ATOM 107 SG CYS A 7 1.292 -7.474 -1.966 1.00 23.42 S ATOM 0 H CYS A 7 4.273 -6.750 -3.234 1.00 11.51 H new ATOM 0 HA CYS A 7 2.859 -4.998 -1.294 1.00 24.43 H new ATOM 0 HB2 CYS A 7 3.538 -7.961 -1.238 1.00 34.24 H new ATOM 0 HB3 CYS A 7 2.647 -7.083 -0.011 1.00 34.24 H new ATOM 112 N ASP A 8 5.865 -5.937 -1.535 1.00 13.42 N ATOM 113 CA ASP A 8 7.267 -5.842 -1.141 1.00 24.33 C ATOM 114 C ASP A 8 7.804 -4.527 -1.744 1.00 0.54 C ATOM 115 O ASP A 8 8.989 -4.316 -1.947 1.00 34.43 O ATOM 116 CB ASP A 8 8.022 -7.078 -1.688 1.00 74.04 C ATOM 117 CG ASP A 8 9.480 -7.150 -1.289 1.00 10.14 C ATOM 118 OD1 ASP A 8 9.768 -7.434 -0.125 1.00 31.42 O ATOM 119 OD2 ASP A 8 10.361 -6.931 -2.154 1.00 75.24 O ATOM 0 H ASP A 8 5.755 -6.267 -2.494 1.00 13.42 H new ATOM 0 HA ASP A 8 7.400 -5.830 -0.059 1.00 24.33 H new ATOM 0 HB2 ASP A 8 7.518 -7.979 -1.339 1.00 74.04 H new ATOM 0 HB3 ASP A 8 7.956 -7.076 -2.776 1.00 74.04 H new ATOM 124 N LEU A 9 6.852 -3.631 -1.970 1.00 24.45 N ATOM 125 CA LEU A 9 6.946 -2.484 -2.812 1.00 73.44 C ATOM 126 C LEU A 9 7.708 -1.417 -2.106 1.00 34.44 C ATOM 127 O LEU A 9 7.955 -1.534 -0.897 1.00 63.20 O ATOM 128 CB LEU A 9 5.483 -2.003 -3.197 1.00 30.35 C ATOM 129 CG LEU A 9 4.506 -1.382 -2.112 1.00 63.54 C ATOM 130 CD1 LEU A 9 4.351 -2.192 -0.841 1.00 73.52 C ATOM 131 CD2 LEU A 9 4.798 0.077 -1.807 1.00 70.10 C ATOM 0 H LEU A 9 5.935 -3.708 -1.530 1.00 24.45 H new ATOM 0 HA LEU A 9 7.479 -2.725 -3.732 1.00 73.44 H new ATOM 0 HB2 LEU A 9 5.591 -1.262 -3.989 1.00 30.35 H new ATOM 0 HB3 LEU A 9 4.971 -2.861 -3.631 1.00 30.35 H new ATOM 0 HG LEU A 9 3.534 -1.430 -2.602 1.00 63.54 H new ATOM 0 HD11 LEU A 9 3.664 -1.682 -0.166 1.00 73.52 H new ATOM 0 HD12 LEU A 9 3.956 -3.178 -1.084 1.00 73.52 H new ATOM 0 HD13 LEU A 9 5.322 -2.299 -0.357 1.00 73.52 H new ATOM 0 HD21 LEU A 9 4.094 0.440 -1.058 1.00 70.10 H new ATOM 0 HD22 LEU A 9 5.815 0.173 -1.426 1.00 70.10 H new ATOM 0 HD23 LEU A 9 4.695 0.667 -2.718 1.00 70.10 H new ATOM 143 N PRO A 10 8.144 -0.391 -2.822 1.00 14.23 N ATOM 144 CA PRO A 10 8.839 0.686 -2.207 1.00 51.10 C ATOM 145 C PRO A 10 7.927 1.533 -1.312 1.00 21.43 C ATOM 146 O PRO A 10 7.081 2.290 -1.804 1.00 50.32 O ATOM 147 CB PRO A 10 9.417 1.498 -3.360 1.00 0.40 C ATOM 148 CG PRO A 10 8.564 1.154 -4.532 1.00 64.33 C ATOM 149 CD PRO A 10 8.054 -0.232 -4.294 1.00 23.44 C ATOM 0 HA PRO A 10 9.619 0.323 -1.537 1.00 51.10 H new ATOM 0 HB2 PRO A 10 9.384 2.566 -3.147 1.00 0.40 H new ATOM 0 HB3 PRO A 10 10.461 1.241 -3.541 1.00 0.40 H new ATOM 0 HG2 PRO A 10 7.739 1.859 -4.632 1.00 64.33 H new ATOM 0 HG3 PRO A 10 9.138 1.203 -5.457 1.00 64.33 H new ATOM 0 HD2 PRO A 10 7.029 -0.348 -4.648 1.00 23.44 H new ATOM 0 HD3 PRO A 10 8.657 -0.976 -4.815 1.00 23.44 H new ATOM 157 N ALA A 11 7.986 1.109 -0.018 1.00 61.35 N ATOM 158 CA ALA A 11 7.285 2.012 1.014 1.00 11.32 C ATOM 159 C ALA A 11 8.034 3.366 0.813 1.00 42.51 C ATOM 160 O ALA A 11 9.169 3.636 1.231 1.00 65.22 O ATOM 161 CB ALA A 11 7.500 1.484 2.431 1.00 3.00 C ATOM 0 H ALA A 11 8.441 0.266 0.332 1.00 61.35 H new ATOM 0 HA ALA A 11 6.205 2.077 0.885 1.00 11.32 H new ATOM 0 HB1 ALA A 11 6.996 2.137 3.143 1.00 3.00 H new ATOM 0 HB2 ALA A 11 7.091 0.477 2.510 1.00 3.00 H new ATOM 0 HB3 ALA A 11 8.567 1.460 2.652 1.00 3.00 H new ATOM 167 N ASP A 12 7.292 4.100 0.007 1.00 1.03 N ATOM 168 CA ASP A 12 7.766 5.390 -0.408 1.00 34.54 C ATOM 169 C ASP A 12 6.747 6.538 -0.277 1.00 2.25 C ATOM 170 O ASP A 12 5.630 6.442 -0.776 1.00 24.12 O ATOM 171 CB ASP A 12 8.436 5.342 -1.776 1.00 72.13 C ATOM 172 CG ASP A 12 9.135 6.625 -2.120 1.00 14.21 C ATOM 173 OD1 ASP A 12 10.191 6.922 -1.512 1.00 61.40 O ATOM 174 OD2 ASP A 12 8.672 7.348 -3.012 1.00 13.52 O ATOM 0 H ASP A 12 6.381 3.828 -0.362 1.00 1.03 H new ATOM 0 HA ASP A 12 8.534 5.647 0.321 1.00 34.54 H new ATOM 0 HB2 ASP A 12 9.156 4.524 -1.796 1.00 72.13 H new ATOM 0 HB3 ASP A 12 7.686 5.126 -2.537 1.00 72.13 H new ATOM 179 N SER A 13 7.137 7.571 0.400 1.00 71.00 N ATOM 180 CA SER A 13 6.216 8.658 0.747 1.00 24.42 C ATOM 181 C SER A 13 6.203 9.761 -0.316 1.00 53.14 C ATOM 182 O SER A 13 5.235 10.552 -0.429 1.00 51.43 O ATOM 183 CB SER A 13 6.564 9.232 2.119 1.00 44.42 C ATOM 184 OG SER A 13 6.683 8.181 3.086 1.00 15.35 O ATOM 0 H SER A 13 8.091 7.704 0.735 1.00 71.00 H new ATOM 0 HA SER A 13 5.211 8.238 0.785 1.00 24.42 H new ATOM 0 HB2 SER A 13 7.499 9.788 2.061 1.00 44.42 H new ATOM 0 HB3 SER A 13 5.793 9.936 2.431 1.00 44.42 H new ATOM 0 HG SER A 13 6.908 8.564 3.960 1.00 15.35 H new ATOM 190 N GLY A 14 7.248 9.775 -1.132 1.00 53.51 N ATOM 191 CA GLY A 14 7.448 10.887 -2.037 1.00 40.42 C ATOM 192 C GLY A 14 7.852 12.128 -1.247 1.00 43.43 C ATOM 193 O GLY A 14 7.637 12.188 -0.028 1.00 54.53 O ATOM 0 H GLY A 14 7.955 9.042 -1.183 1.00 53.51 H new ATOM 0 HA2 GLY A 14 8.220 10.641 -2.766 1.00 40.42 H new ATOM 0 HA3 GLY A 14 6.533 11.082 -2.596 1.00 40.42 H new ATOM 197 N SER A 15 8.430 13.120 -1.851 1.00 44.43 N ATOM 198 CA SER A 15 8.774 14.311 -1.104 1.00 12.21 C ATOM 199 C SER A 15 8.029 15.538 -1.659 1.00 23.31 C ATOM 200 O SER A 15 8.537 16.665 -1.634 1.00 4.34 O ATOM 201 CB SER A 15 10.291 14.476 -0.877 1.00 62.43 C ATOM 202 OG SER A 15 10.608 15.574 -0.031 1.00 65.04 O ATOM 0 H SER A 15 8.674 13.140 -2.841 1.00 44.43 H new ATOM 0 HA SER A 15 8.408 14.197 -0.084 1.00 12.21 H new ATOM 0 HB2 SER A 15 10.690 13.560 -0.440 1.00 62.43 H new ATOM 0 HB3 SER A 15 10.785 14.611 -1.839 1.00 62.43 H new ATOM 0 HG SER A 15 10.105 16.364 -0.319 1.00 65.04 H new ATOM 208 N GLY A 16 6.812 15.297 -2.159 1.00 0.55 N ATOM 209 CA GLY A 16 6.040 16.303 -2.827 1.00 51.31 C ATOM 210 C GLY A 16 5.542 17.423 -1.940 1.00 35.41 C ATOM 211 O GLY A 16 5.775 17.437 -0.722 1.00 45.34 O ATOM 0 H GLY A 16 6.350 14.390 -2.102 1.00 0.55 H new ATOM 0 HA2 GLY A 16 6.645 16.734 -3.625 1.00 51.31 H new ATOM 0 HA3 GLY A 16 5.182 15.826 -3.300 1.00 51.31 H new ATOM 215 N THR A 17 4.799 18.298 -2.526 1.00 74.32 N ATOM 216 CA THR A 17 4.361 19.481 -1.855 1.00 35.35 C ATOM 217 C THR A 17 2.932 19.353 -1.273 1.00 2.33 C ATOM 218 O THR A 17 2.547 20.098 -0.367 1.00 22.41 O ATOM 219 CB THR A 17 4.450 20.674 -2.838 1.00 25.23 C ATOM 220 OG1 THR A 17 5.733 20.630 -3.506 1.00 42.24 O ATOM 221 CG2 THR A 17 4.332 21.997 -2.105 1.00 2.31 C ATOM 0 H THR A 17 4.475 18.216 -3.490 1.00 74.32 H new ATOM 0 HA THR A 17 5.017 19.645 -1.000 1.00 35.35 H new ATOM 0 HB THR A 17 3.631 20.596 -3.553 1.00 25.23 H new ATOM 0 HG1 THR A 17 5.801 21.380 -4.133 1.00 42.24 H new ATOM 0 HG21 THR A 17 4.398 22.817 -2.821 1.00 2.31 H new ATOM 0 HG22 THR A 17 3.373 22.043 -1.588 1.00 2.31 H new ATOM 0 HG23 THR A 17 5.140 22.084 -1.379 1.00 2.31 H new ATOM 229 N LYS A 18 2.189 18.347 -1.700 1.00 64.01 N ATOM 230 CA LYS A 18 0.787 18.136 -1.381 1.00 43.42 C ATOM 231 C LYS A 18 0.732 17.018 -0.296 1.00 60.40 C ATOM 232 O LYS A 18 1.772 16.419 -0.003 1.00 41.44 O ATOM 233 CB LYS A 18 0.117 17.651 -2.687 1.00 71.33 C ATOM 234 CG LYS A 18 -1.377 17.402 -2.651 1.00 61.20 C ATOM 235 CD LYS A 18 -2.184 18.680 -2.614 1.00 34.45 C ATOM 236 CE LYS A 18 -3.670 18.366 -2.666 1.00 72.14 C ATOM 237 NZ LYS A 18 -4.025 17.570 -3.873 1.00 44.42 N ATOM 0 H LYS A 18 2.565 17.620 -2.308 1.00 64.01 H new ATOM 0 HA LYS A 18 0.286 19.030 -1.009 1.00 43.42 H new ATOM 0 HB2 LYS A 18 0.317 18.390 -3.463 1.00 71.33 H new ATOM 0 HB3 LYS A 18 0.606 16.726 -2.993 1.00 71.33 H new ATOM 0 HG2 LYS A 18 -1.665 16.821 -3.527 1.00 61.20 H new ATOM 0 HG3 LYS A 18 -1.619 16.799 -1.776 1.00 61.20 H new ATOM 0 HD2 LYS A 18 -1.954 19.237 -1.706 1.00 34.45 H new ATOM 0 HD3 LYS A 18 -1.910 19.316 -3.456 1.00 34.45 H new ATOM 0 HE2 LYS A 18 -3.957 17.815 -1.770 1.00 72.14 H new ATOM 0 HE3 LYS A 18 -4.238 19.296 -2.664 1.00 72.14 H new ATOM 0 HZ1 LYS A 18 -5.041 17.673 -4.071 1.00 44.42 H new ATOM 0 HZ2 LYS A 18 -3.477 17.912 -4.688 1.00 44.42 H new ATOM 0 HZ3 LYS A 18 -3.805 16.567 -3.705 1.00 44.42 H new ATOM 251 N ALA A 19 -0.402 16.798 0.343 1.00 72.12 N ATOM 252 CA ALA A 19 -0.579 15.658 1.256 1.00 60.53 C ATOM 253 C ALA A 19 -1.745 14.789 0.761 1.00 10.14 C ATOM 254 O ALA A 19 -2.806 15.321 0.391 1.00 43.25 O ATOM 255 CB ALA A 19 -0.824 16.133 2.685 1.00 42.22 C ATOM 0 H ALA A 19 -1.226 17.392 0.253 1.00 72.12 H new ATOM 0 HA ALA A 19 0.334 15.063 1.263 1.00 60.53 H new ATOM 0 HB1 ALA A 19 -0.951 15.270 3.338 1.00 42.22 H new ATOM 0 HB2 ALA A 19 0.028 16.722 3.024 1.00 42.22 H new ATOM 0 HB3 ALA A 19 -1.724 16.747 2.715 1.00 42.22 H new ATOM 261 N GLU A 20 -1.557 13.474 0.721 1.00 61.44 N ATOM 262 CA GLU A 20 -2.578 12.589 0.191 1.00 33.50 C ATOM 263 C GLU A 20 -2.554 11.247 0.942 1.00 3.42 C ATOM 264 O GLU A 20 -1.513 10.617 1.137 1.00 41.41 O ATOM 265 CB GLU A 20 -2.262 12.377 -1.287 1.00 73.23 C ATOM 266 CG GLU A 20 -3.323 11.640 -2.011 1.00 14.54 C ATOM 267 CD GLU A 20 -4.602 12.402 -1.937 1.00 74.11 C ATOM 268 OE1 GLU A 20 -4.796 13.343 -2.740 1.00 3.01 O ATOM 269 OE2 GLU A 20 -5.429 12.109 -1.062 1.00 30.32 O ATOM 0 H GLU A 20 -0.713 13.004 1.047 1.00 61.44 H new ATOM 0 HA GLU A 20 -3.572 13.020 0.314 1.00 33.50 H new ATOM 0 HB2 GLU A 20 -2.113 13.346 -1.763 1.00 73.23 H new ATOM 0 HB3 GLU A 20 -1.323 11.830 -1.376 1.00 73.23 H new ATOM 0 HG2 GLU A 20 -3.034 11.496 -3.052 1.00 14.54 H new ATOM 0 HG3 GLU A 20 -3.453 10.649 -1.576 1.00 14.54 H new ATOM 276 N LYS A 21 -3.709 10.826 1.347 1.00 12.12 N ATOM 277 CA LYS A 21 -3.865 9.668 2.198 1.00 64.14 C ATOM 278 C LYS A 21 -3.919 8.444 1.347 1.00 75.21 C ATOM 279 O LYS A 21 -4.848 8.298 0.559 1.00 31.21 O ATOM 280 CB LYS A 21 -5.191 9.833 3.012 1.00 11.40 C ATOM 281 CG LYS A 21 -5.517 8.781 4.096 1.00 61.13 C ATOM 282 CD LYS A 21 -5.968 7.387 3.599 1.00 53.44 C ATOM 283 CE LYS A 21 -7.356 7.374 2.928 1.00 44.31 C ATOM 284 NZ LYS A 21 -7.345 7.844 1.524 1.00 64.44 N ATOM 0 H LYS A 21 -4.589 11.277 1.098 1.00 12.12 H new ATOM 0 HA LYS A 21 -3.027 9.575 2.888 1.00 64.14 H new ATOM 0 HB2 LYS A 21 -5.167 10.811 3.493 1.00 11.40 H new ATOM 0 HB3 LYS A 21 -6.018 9.847 2.302 1.00 11.40 H new ATOM 0 HG2 LYS A 21 -4.633 8.650 4.720 1.00 61.13 H new ATOM 0 HG3 LYS A 21 -6.302 9.184 4.736 1.00 61.13 H new ATOM 0 HD2 LYS A 21 -5.231 7.010 2.890 1.00 53.44 H new ATOM 0 HD3 LYS A 21 -5.979 6.698 4.444 1.00 53.44 H new ATOM 0 HE2 LYS A 21 -7.755 6.360 2.959 1.00 44.31 H new ATOM 0 HE3 LYS A 21 -8.035 8.001 3.506 1.00 44.31 H new ATOM 0 HZ1 LYS A 21 -7.697 8.822 1.482 1.00 64.44 H new ATOM 0 HZ2 LYS A 21 -6.374 7.809 1.154 1.00 64.44 H new ATOM 0 HZ3 LYS A 21 -7.957 7.231 0.948 1.00 64.44 H new ATOM 298 N ARG A 22 -2.929 7.586 1.404 1.00 62.13 N ATOM 299 CA ARG A 22 -2.993 6.375 0.649 1.00 50.22 C ATOM 300 C ARG A 22 -2.747 5.144 1.520 1.00 10.42 C ATOM 301 O ARG A 22 -2.447 5.361 2.714 1.00 61.22 O ATOM 302 CB ARG A 22 -1.885 6.393 -0.419 1.00 32.52 C ATOM 303 CG ARG A 22 -1.875 7.585 -1.364 1.00 63.31 C ATOM 304 CD ARG A 22 -3.079 7.630 -2.278 1.00 10.15 C ATOM 305 NE ARG A 22 -2.988 8.776 -3.189 1.00 33.50 N ATOM 306 CZ ARG A 22 -3.558 8.871 -4.398 1.00 31.34 C ATOM 307 NH1 ARG A 22 -4.219 7.847 -4.905 1.00 73.42 N ATOM 308 NH2 ARG A 22 -3.426 9.981 -5.104 1.00 13.14 N ATOM 0 H ARG A 22 -2.083 7.708 1.960 1.00 62.13 H new ATOM 0 HA ARG A 22 -3.990 6.317 0.213 1.00 50.22 H new ATOM 0 HB2 ARG A 22 -0.921 6.351 0.088 1.00 32.52 H new ATOM 0 HB3 ARG A 22 -1.971 5.485 -1.016 1.00 32.52 H new ATOM 0 HG2 ARG A 22 -1.836 8.504 -0.779 1.00 63.31 H new ATOM 0 HG3 ARG A 22 -0.969 7.554 -1.969 1.00 63.31 H new ATOM 0 HD2 ARG A 22 -3.142 6.705 -2.852 1.00 10.15 H new ATOM 0 HD3 ARG A 22 -3.991 7.700 -1.685 1.00 10.15 H new ATOM 0 HE ARG A 22 -2.439 9.576 -2.873 1.00 33.50 H new ATOM 0 HH11 ARG A 22 -4.298 6.978 -4.376 1.00 73.42 H new ATOM 0 HH12 ARG A 22 -4.651 7.924 -5.826 1.00 73.42 H new ATOM 0 HH21 ARG A 22 -2.891 10.764 -4.728 1.00 13.14 H new ATOM 0 HH22 ARG A 22 -3.859 10.055 -6.024 1.00 13.14 H new ATOM 322 N ILE A 23 -2.798 3.927 1.074 1.00 62.02 N ATOM 323 CA ILE A 23 -2.492 2.837 1.983 1.00 34.21 C ATOM 324 C ILE A 23 -1.640 1.817 1.239 1.00 0.21 C ATOM 325 O ILE A 23 -1.755 1.706 0.026 1.00 50.15 O ATOM 326 CB ILE A 23 -3.814 2.181 2.584 1.00 52.41 C ATOM 327 CG1 ILE A 23 -3.497 1.157 3.665 1.00 41.40 C ATOM 328 CG2 ILE A 23 -4.638 1.482 1.506 1.00 51.35 C ATOM 329 CD1 ILE A 23 -4.729 0.634 4.386 1.00 24.13 C ATOM 0 H ILE A 23 -3.039 3.656 0.121 1.00 62.02 H new ATOM 0 HA ILE A 23 -1.935 3.220 2.838 1.00 34.21 H new ATOM 0 HB ILE A 23 -4.385 3.005 3.012 1.00 52.41 H new ATOM 0 HG12 ILE A 23 -2.966 0.318 3.215 1.00 41.40 H new ATOM 0 HG13 ILE A 23 -2.823 1.607 4.394 1.00 41.40 H new ATOM 0 HG21 ILE A 23 -5.531 1.047 1.955 1.00 51.35 H new ATOM 0 HG22 ILE A 23 -4.930 2.206 0.745 1.00 51.35 H new ATOM 0 HG23 ILE A 23 -4.042 0.693 1.047 1.00 51.35 H new ATOM 0 HD11 ILE A 23 -4.428 -0.091 5.142 1.00 24.13 H new ATOM 0 HD12 ILE A 23 -5.249 1.463 4.865 1.00 24.13 H new ATOM 0 HD13 ILE A 23 -5.394 0.154 3.668 1.00 24.13 H new ATOM 341 N TYR A 24 -0.749 1.148 1.929 1.00 60.40 N ATOM 342 CA TYR A 24 0.042 0.090 1.329 1.00 54.23 C ATOM 343 C TYR A 24 0.283 -1.022 2.325 1.00 21.34 C ATOM 344 O TYR A 24 -0.173 -0.937 3.455 1.00 60.31 O ATOM 345 CB TYR A 24 1.365 0.586 0.661 1.00 52.15 C ATOM 346 CG TYR A 24 2.344 1.402 1.505 1.00 21.22 C ATOM 347 CD1 TYR A 24 2.344 1.378 2.894 1.00 52.33 C ATOM 348 CD2 TYR A 24 3.286 2.199 0.877 1.00 73.24 C ATOM 349 CE1 TYR A 24 3.246 2.124 3.623 1.00 54.11 C ATOM 350 CE2 TYR A 24 4.186 2.944 1.596 1.00 21.24 C ATOM 351 CZ TYR A 24 4.163 2.906 2.968 1.00 64.44 C ATOM 352 OH TYR A 24 5.072 3.658 3.686 1.00 34.21 O ATOM 0 H TYR A 24 -0.549 1.316 2.915 1.00 60.40 H new ATOM 0 HA TYR A 24 -0.548 -0.308 0.503 1.00 54.23 H new ATOM 0 HB2 TYR A 24 1.897 -0.289 0.289 1.00 52.15 H new ATOM 0 HB3 TYR A 24 1.094 1.187 -0.207 1.00 52.15 H new ATOM 0 HD1 TYR A 24 1.624 0.763 3.413 1.00 52.33 H new ATOM 0 HD2 TYR A 24 3.313 2.235 -0.202 1.00 73.24 H new ATOM 0 HE1 TYR A 24 3.231 2.093 4.702 1.00 54.11 H new ATOM 0 HE2 TYR A 24 4.911 3.559 1.084 1.00 21.24 H new ATOM 0 HH TYR A 24 5.649 4.152 3.067 1.00 34.21 H new ATOM 362 N TYR A 25 0.960 -2.049 1.909 1.00 1.00 N ATOM 363 CA TYR A 25 1.230 -3.178 2.767 1.00 35.33 C ATOM 364 C TYR A 25 2.505 -2.995 3.580 1.00 75.54 C ATOM 365 O TYR A 25 3.494 -2.463 3.070 1.00 21.55 O ATOM 366 CB TYR A 25 1.409 -4.384 1.826 1.00 44.34 C ATOM 367 CG TYR A 25 1.699 -5.740 2.460 1.00 12.14 C ATOM 368 CD1 TYR A 25 0.698 -6.502 3.051 1.00 24.52 C ATOM 369 CD2 TYR A 25 2.967 -6.277 2.405 1.00 32.52 C ATOM 370 CE1 TYR A 25 0.973 -7.761 3.568 1.00 61.21 C ATOM 371 CE2 TYR A 25 3.244 -7.525 2.902 1.00 31.10 C ATOM 372 CZ TYR A 25 2.255 -8.263 3.482 1.00 71.15 C ATOM 373 OH TYR A 25 2.548 -9.527 3.954 1.00 64.32 O ATOM 0 H TYR A 25 1.343 -2.135 0.968 1.00 1.00 H new ATOM 0 HA TYR A 25 0.416 -3.305 3.481 1.00 35.33 H new ATOM 0 HB2 TYR A 25 0.503 -4.480 1.228 1.00 44.34 H new ATOM 0 HB3 TYR A 25 2.222 -4.155 1.138 1.00 44.34 H new ATOM 0 HD1 TYR A 25 -0.307 -6.110 3.109 1.00 24.52 H new ATOM 0 HD2 TYR A 25 3.763 -5.700 1.959 1.00 32.52 H new ATOM 0 HE1 TYR A 25 0.190 -8.342 4.033 1.00 61.21 H new ATOM 0 HE2 TYR A 25 4.246 -7.923 2.834 1.00 31.10 H new ATOM 0 HH TYR A 25 3.499 -9.717 3.811 1.00 64.32 H new ATOM 383 N ASN A 26 2.484 -3.402 4.829 1.00 13.43 N ATOM 384 CA ASN A 26 3.703 -3.478 5.613 1.00 72.02 C ATOM 385 C ASN A 26 4.107 -4.915 5.667 1.00 2.13 C ATOM 386 O ASN A 26 3.338 -5.785 6.091 1.00 43.50 O ATOM 387 CB ASN A 26 3.563 -2.940 7.040 1.00 12.11 C ATOM 388 CG ASN A 26 4.889 -3.007 7.791 1.00 52.22 C ATOM 389 OD1 ASN A 26 5.210 -4.010 8.425 1.00 53.22 O ATOM 390 ND2 ASN A 26 5.672 -1.965 7.714 1.00 31.04 N ATOM 0 H ASN A 26 1.640 -3.686 5.326 1.00 13.43 H new ATOM 0 HA ASN A 26 4.449 -2.847 5.130 1.00 72.02 H new ATOM 0 HB2 ASN A 26 3.212 -1.909 7.009 1.00 12.11 H new ATOM 0 HB3 ASN A 26 2.810 -3.517 7.576 1.00 12.11 H new ATOM 0 HD21 ASN A 26 6.576 -1.970 8.187 1.00 31.04 H new ATOM 0 HD22 ASN A 26 5.380 -1.146 7.181 1.00 31.04 H new ATOM 397 N SER A 27 5.312 -5.127 5.238 1.00 72.41 N ATOM 398 CA SER A 27 5.806 -6.462 5.055 1.00 51.33 C ATOM 399 C SER A 27 6.017 -7.212 6.365 1.00 52.43 C ATOM 400 O SER A 27 5.672 -8.388 6.464 1.00 63.32 O ATOM 401 CB SER A 27 7.021 -6.496 4.157 1.00 75.31 C ATOM 402 OG SER A 27 6.725 -5.967 2.868 1.00 24.55 O ATOM 0 H SER A 27 5.978 -4.390 5.006 1.00 72.41 H new ATOM 0 HA SER A 27 5.018 -7.009 4.538 1.00 51.33 H new ATOM 0 HB2 SER A 27 7.828 -5.922 4.612 1.00 75.31 H new ATOM 0 HB3 SER A 27 7.375 -7.522 4.059 1.00 75.31 H new ATOM 0 HG SER A 27 7.529 -6.000 2.308 1.00 24.55 H new ATOM 408 N ALA A 28 6.567 -6.553 7.369 1.00 51.54 N ATOM 409 CA ALA A 28 6.865 -7.181 8.635 1.00 24.33 C ATOM 410 C ALA A 28 5.577 -7.497 9.410 1.00 35.41 C ATOM 411 O ALA A 28 5.399 -8.599 9.911 1.00 43.42 O ATOM 412 CB ALA A 28 7.759 -6.267 9.458 1.00 74.42 C ATOM 0 H ALA A 28 6.819 -5.565 7.325 1.00 51.54 H new ATOM 0 HA ALA A 28 7.382 -8.121 8.443 1.00 24.33 H new ATOM 0 HB1 ALA A 28 7.984 -6.741 10.413 1.00 74.42 H new ATOM 0 HB2 ALA A 28 8.687 -6.083 8.917 1.00 74.42 H new ATOM 0 HB3 ALA A 28 7.248 -5.321 9.634 1.00 74.42 H new ATOM 418 N ARG A 29 4.644 -6.536 9.410 1.00 73.43 N ATOM 419 CA ARG A 29 3.362 -6.678 10.137 1.00 72.40 C ATOM 420 C ARG A 29 2.374 -7.546 9.368 1.00 73.33 C ATOM 421 O ARG A 29 1.377 -8.003 9.918 1.00 22.11 O ATOM 422 CB ARG A 29 2.703 -5.327 10.499 1.00 21.35 C ATOM 423 CG ARG A 29 3.324 -4.528 11.658 1.00 40.25 C ATOM 424 CD ARG A 29 4.719 -4.049 11.356 1.00 53.41 C ATOM 425 NE ARG A 29 5.228 -3.097 12.341 1.00 51.23 N ATOM 426 CZ ARG A 29 6.415 -2.490 12.248 1.00 74.41 C ATOM 427 NH1 ARG A 29 7.174 -2.707 11.173 1.00 33.12 N ATOM 428 NH2 ARG A 29 6.828 -1.663 13.198 1.00 74.31 N ATOM 0 H ARG A 29 4.747 -5.649 8.917 1.00 73.43 H new ATOM 0 HA ARG A 29 3.619 -7.170 11.075 1.00 72.40 H new ATOM 0 HB2 ARG A 29 2.715 -4.697 9.610 1.00 21.35 H new ATOM 0 HB3 ARG A 29 1.657 -5.516 10.742 1.00 21.35 H new ATOM 0 HG2 ARG A 29 2.691 -3.670 11.882 1.00 40.25 H new ATOM 0 HG3 ARG A 29 3.344 -5.151 12.552 1.00 40.25 H new ATOM 0 HD2 ARG A 29 5.389 -4.908 11.311 1.00 53.41 H new ATOM 0 HD3 ARG A 29 4.731 -3.583 10.371 1.00 53.41 H new ATOM 0 HE ARG A 29 4.642 -2.883 13.148 1.00 51.23 H new ATOM 0 HH11 ARG A 29 6.846 -3.330 10.435 1.00 33.12 H new ATOM 0 HH12 ARG A 29 8.082 -2.250 11.089 1.00 33.12 H new ATOM 0 HH21 ARG A 29 6.238 -1.484 14.011 1.00 74.31 H new ATOM 0 HH22 ARG A 29 7.736 -1.205 13.116 1.00 74.31 H new ATOM 442 N LYS A 30 2.668 -7.751 8.081 1.00 21.32 N ATOM 443 CA LYS A 30 1.781 -8.418 7.108 1.00 22.51 C ATOM 444 C LYS A 30 0.377 -7.700 7.069 1.00 53.03 C ATOM 445 O LYS A 30 -0.667 -8.335 6.953 1.00 73.42 O ATOM 446 CB LYS A 30 1.626 -9.932 7.448 1.00 10.33 C ATOM 447 CG LYS A 30 0.842 -10.742 6.410 1.00 41.22 C ATOM 448 CD LYS A 30 0.417 -12.087 6.940 1.00 10.50 C ATOM 449 CE LYS A 30 -0.370 -12.855 5.892 1.00 62.21 C ATOM 450 NZ LYS A 30 -1.011 -14.058 6.458 1.00 70.13 N ATOM 0 H LYS A 30 3.552 -7.452 7.670 1.00 21.32 H new ATOM 0 HA LYS A 30 2.232 -8.344 6.118 1.00 22.51 H new ATOM 0 HB2 LYS A 30 2.618 -10.370 7.557 1.00 10.33 H new ATOM 0 HB3 LYS A 30 1.129 -10.025 8.413 1.00 10.33 H new ATOM 0 HG2 LYS A 30 -0.040 -10.179 6.103 1.00 41.22 H new ATOM 0 HG3 LYS A 30 1.457 -10.882 5.521 1.00 41.22 H new ATOM 0 HD2 LYS A 30 1.296 -12.661 7.235 1.00 10.50 H new ATOM 0 HD3 LYS A 30 -0.192 -11.955 7.834 1.00 10.50 H new ATOM 0 HE2 LYS A 30 -1.132 -12.205 5.462 1.00 62.21 H new ATOM 0 HE3 LYS A 30 0.295 -13.146 5.079 1.00 62.21 H new ATOM 0 HZ1 LYS A 30 -1.538 -14.554 5.711 1.00 70.13 H new ATOM 0 HZ2 LYS A 30 -0.282 -14.690 6.846 1.00 70.13 H new ATOM 0 HZ3 LYS A 30 -1.665 -13.778 7.216 1.00 70.13 H new ATOM 464 N GLN A 31 0.358 -6.381 7.173 1.00 52.45 N ATOM 465 CA GLN A 31 -0.885 -5.607 7.227 1.00 31.02 C ATOM 466 C GLN A 31 -0.796 -4.258 6.541 1.00 62.54 C ATOM 467 O GLN A 31 0.270 -3.652 6.443 1.00 55.42 O ATOM 468 CB GLN A 31 -1.342 -5.420 8.685 1.00 30.10 C ATOM 469 CG GLN A 31 -0.540 -4.444 9.513 1.00 21.24 C ATOM 470 CD GLN A 31 -1.012 -4.415 10.945 1.00 72.41 C ATOM 471 OE1 GLN A 31 -2.175 -4.666 11.237 1.00 3.31 O ATOM 472 NE2 GLN A 31 -0.143 -4.060 11.831 1.00 31.05 N ATOM 0 H GLN A 31 1.202 -5.810 7.223 1.00 52.45 H new ATOM 0 HA GLN A 31 -1.622 -6.190 6.674 1.00 31.02 H new ATOM 0 HB2 GLN A 31 -2.381 -5.092 8.679 1.00 30.10 H new ATOM 0 HB3 GLN A 31 -1.317 -6.391 9.180 1.00 30.10 H new ATOM 0 HG2 GLN A 31 0.514 -4.719 9.482 1.00 21.24 H new ATOM 0 HG3 GLN A 31 -0.622 -3.446 9.082 1.00 21.24 H new ATOM 0 HE21 GLN A 31 0.817 -3.859 11.552 1.00 31.05 H new ATOM 0 HE22 GLN A 31 -0.416 -3.981 12.810 1.00 31.05 H new ATOM 481 N CYS A 32 -1.927 -3.860 6.002 1.00 23.35 N ATOM 482 CA CYS A 32 -1.992 -2.628 5.273 1.00 62.52 C ATOM 483 C CYS A 32 -1.990 -1.409 6.190 1.00 51.32 C ATOM 484 O CYS A 32 -2.695 -1.411 7.209 1.00 61.41 O ATOM 485 CB CYS A 32 -3.302 -2.551 4.519 1.00 64.32 C ATOM 486 SG CYS A 32 -3.595 -3.785 3.248 1.00 71.12 S ATOM 0 H CYS A 32 -2.806 -4.374 6.058 1.00 23.35 H new ATOM 0 HA CYS A 32 -1.119 -2.618 4.621 1.00 62.52 H new ATOM 0 HB2 CYS A 32 -4.113 -2.615 5.245 1.00 64.32 H new ATOM 0 HB3 CYS A 32 -3.367 -1.567 4.055 1.00 64.32 H new ATOM 491 N LEU A 33 -1.241 -0.398 5.866 1.00 22.24 N ATOM 492 CA LEU A 33 -1.141 0.781 6.699 1.00 50.02 C ATOM 493 C LEU A 33 -1.036 2.013 5.832 1.00 0.41 C ATOM 494 O LEU A 33 -0.495 2.001 4.713 1.00 14.11 O ATOM 495 CB LEU A 33 0.077 0.701 7.657 1.00 55.14 C ATOM 496 CG LEU A 33 1.494 0.901 7.074 1.00 21.43 C ATOM 497 CD1 LEU A 33 2.526 0.873 8.188 1.00 63.13 C ATOM 498 CD2 LEU A 33 1.827 -0.143 6.034 1.00 73.21 C ATOM 0 H LEU A 33 -0.678 -0.359 5.017 1.00 22.24 H new ATOM 0 HA LEU A 33 -2.042 0.839 7.310 1.00 50.02 H new ATOM 0 HB2 LEU A 33 -0.067 1.447 8.438 1.00 55.14 H new ATOM 0 HB3 LEU A 33 0.053 -0.275 8.141 1.00 55.14 H new ATOM 0 HG LEU A 33 1.514 1.874 6.584 1.00 21.43 H new ATOM 0 HD11 LEU A 33 3.521 1.015 7.766 1.00 63.13 H new ATOM 0 HD12 LEU A 33 2.316 1.672 8.899 1.00 63.13 H new ATOM 0 HD13 LEU A 33 2.483 -0.088 8.700 1.00 63.13 H new ATOM 0 HD21 LEU A 33 2.832 0.034 5.650 1.00 73.21 H new ATOM 0 HD22 LEU A 33 1.780 -1.134 6.485 1.00 73.21 H new ATOM 0 HD23 LEU A 33 1.110 -0.083 5.216 1.00 73.21 H new ATOM 510 N ARG A 34 -1.645 3.034 6.350 1.00 44.11 N ATOM 511 CA ARG A 34 -1.720 4.327 5.749 1.00 51.21 C ATOM 512 C ARG A 34 -0.394 5.052 5.967 1.00 73.53 C ATOM 513 O ARG A 34 0.207 4.972 7.047 1.00 63.32 O ATOM 514 CB ARG A 34 -2.917 5.069 6.423 1.00 74.31 C ATOM 515 CG ARG A 34 -3.353 6.469 5.917 1.00 35.42 C ATOM 516 CD ARG A 34 -2.379 7.603 6.245 1.00 24.43 C ATOM 517 NE ARG A 34 -3.070 8.905 6.335 1.00 21.13 N ATOM 518 CZ ARG A 34 -2.608 10.081 5.867 1.00 21.10 C ATOM 519 NH1 ARG A 34 -1.528 10.125 5.113 1.00 31.50 N ATOM 520 NH2 ARG A 34 -3.278 11.194 6.112 1.00 15.52 N ATOM 0 H ARG A 34 -2.127 2.984 7.248 1.00 44.11 H new ATOM 0 HA ARG A 34 -1.887 4.279 4.673 1.00 51.21 H new ATOM 0 HB2 ARG A 34 -3.785 4.414 6.350 1.00 74.31 H new ATOM 0 HB3 ARG A 34 -2.681 5.168 7.482 1.00 74.31 H new ATOM 0 HG2 ARG A 34 -3.485 6.424 4.836 1.00 35.42 H new ATOM 0 HG3 ARG A 34 -4.325 6.709 6.347 1.00 35.42 H new ATOM 0 HD2 ARG A 34 -1.877 7.391 7.189 1.00 24.43 H new ATOM 0 HD3 ARG A 34 -1.606 7.653 5.478 1.00 24.43 H new ATOM 0 HE ARG A 34 -3.981 8.915 6.794 1.00 21.13 H new ATOM 0 HH11 ARG A 34 -1.034 9.264 4.879 1.00 31.50 H new ATOM 0 HH12 ARG A 34 -1.186 11.020 4.764 1.00 31.50 H new ATOM 0 HH21 ARG A 34 -4.142 11.161 6.654 1.00 15.52 H new ATOM 0 HH22 ARG A 34 -2.931 12.086 5.759 1.00 15.52 H new ATOM 534 N PHE A 35 0.021 5.750 4.965 1.00 75.22 N ATOM 535 CA PHE A 35 1.251 6.496 4.998 1.00 52.53 C ATOM 536 C PHE A 35 0.909 7.818 4.425 1.00 73.24 C ATOM 537 O PHE A 35 -0.194 7.987 3.858 1.00 50.02 O ATOM 538 CB PHE A 35 2.315 5.779 4.122 1.00 41.04 C ATOM 539 CG PHE A 35 2.021 5.635 2.641 1.00 51.53 C ATOM 540 CD1 PHE A 35 1.008 4.803 2.186 1.00 0.10 C ATOM 541 CD2 PHE A 35 2.795 6.305 1.711 1.00 55.42 C ATOM 542 CE1 PHE A 35 0.773 4.653 0.838 1.00 23.32 C ATOM 543 CE2 PHE A 35 2.565 6.148 0.362 1.00 54.41 C ATOM 544 CZ PHE A 35 1.552 5.324 -0.076 1.00 33.21 C ATOM 0 H PHE A 35 -0.486 5.825 4.083 1.00 75.22 H new ATOM 0 HA PHE A 35 1.665 6.586 6.002 1.00 52.53 H new ATOM 0 HB2 PHE A 35 3.256 6.319 4.227 1.00 41.04 H new ATOM 0 HB3 PHE A 35 2.472 4.781 4.532 1.00 41.04 H new ATOM 0 HD1 PHE A 35 0.397 4.267 2.897 1.00 0.10 H new ATOM 0 HD2 PHE A 35 3.588 6.958 2.046 1.00 55.42 H new ATOM 0 HE1 PHE A 35 -0.024 4.008 0.498 1.00 23.32 H new ATOM 0 HE2 PHE A 35 3.181 6.672 -0.354 1.00 54.41 H new ATOM 0 HZ PHE A 35 1.370 5.205 -1.134 1.00 33.21 H new ATOM 554 N ASP A 36 1.785 8.771 4.553 1.00 14.32 N ATOM 555 CA ASP A 36 1.471 10.083 4.090 1.00 12.34 C ATOM 556 C ASP A 36 2.147 10.328 2.772 1.00 20.50 C ATOM 557 O ASP A 36 3.273 10.837 2.711 1.00 11.44 O ATOM 558 CB ASP A 36 1.799 11.145 5.126 1.00 33.44 C ATOM 559 CG ASP A 36 1.003 12.418 4.919 1.00 22.43 C ATOM 560 OD1 ASP A 36 -0.158 12.329 4.455 1.00 35.43 O ATOM 561 OD2 ASP A 36 1.475 13.506 5.328 1.00 20.12 O ATOM 0 H ASP A 36 2.710 8.664 4.969 1.00 14.32 H new ATOM 0 HA ASP A 36 0.395 10.153 3.934 1.00 12.34 H new ATOM 0 HB2 ASP A 36 1.598 10.751 6.122 1.00 33.44 H new ATOM 0 HB3 ASP A 36 2.864 11.374 5.083 1.00 33.44 H new ATOM 566 N TYR A 37 1.487 9.920 1.735 1.00 34.43 N ATOM 567 CA TYR A 37 1.983 10.024 0.388 1.00 12.20 C ATOM 568 C TYR A 37 1.743 11.425 -0.037 1.00 31.44 C ATOM 569 O TYR A 37 0.711 11.992 0.271 1.00 1.32 O ATOM 570 CB TYR A 37 1.175 9.077 -0.482 1.00 20.55 C ATOM 571 CG TYR A 37 1.587 9.066 -1.936 1.00 50.15 C ATOM 572 CD1 TYR A 37 2.710 8.366 -2.349 1.00 45.32 C ATOM 573 CD2 TYR A 37 0.864 9.769 -2.892 1.00 51.21 C ATOM 574 CE1 TYR A 37 3.098 8.361 -3.663 1.00 65.52 C ATOM 575 CE2 TYR A 37 1.251 9.771 -4.210 1.00 53.11 C ATOM 576 CZ TYR A 37 2.368 9.066 -4.590 1.00 24.33 C ATOM 577 OH TYR A 37 2.757 9.065 -5.897 1.00 54.54 O ATOM 0 H TYR A 37 0.563 9.493 1.797 1.00 34.43 H new ATOM 0 HA TYR A 37 3.040 9.771 0.310 1.00 12.20 H new ATOM 0 HB2 TYR A 37 1.267 8.067 -0.082 1.00 20.55 H new ATOM 0 HB3 TYR A 37 0.122 9.351 -0.417 1.00 20.55 H new ATOM 0 HD1 TYR A 37 3.289 7.815 -1.623 1.00 45.32 H new ATOM 0 HD2 TYR A 37 -0.015 10.322 -2.595 1.00 51.21 H new ATOM 0 HE1 TYR A 37 3.973 7.806 -3.969 1.00 65.52 H new ATOM 0 HE2 TYR A 37 0.681 10.323 -4.943 1.00 53.11 H new ATOM 0 HH TYR A 37 2.135 9.609 -6.424 1.00 54.54 H new ATOM 587 N THR A 38 2.684 12.021 -0.707 1.00 53.44 N ATOM 588 CA THR A 38 2.461 13.386 -0.893 1.00 10.40 C ATOM 589 C THR A 38 1.924 13.827 -2.253 1.00 11.43 C ATOM 590 O THR A 38 1.146 14.753 -2.287 1.00 60.03 O ATOM 591 CB THR A 38 3.783 14.110 -0.622 1.00 70.34 C ATOM 592 OG1 THR A 38 4.854 13.389 -1.289 1.00 34.12 O ATOM 593 CG2 THR A 38 4.072 14.173 0.871 1.00 34.43 C ATOM 0 H THR A 38 3.534 11.614 -1.096 1.00 53.44 H new ATOM 0 HA THR A 38 1.660 13.644 -0.201 1.00 10.40 H new ATOM 0 HB THR A 38 3.713 15.130 -1.001 1.00 70.34 H new ATOM 0 HG1 THR A 38 4.713 13.417 -2.258 1.00 34.12 H new ATOM 0 HG21 THR A 38 5.016 14.692 1.037 1.00 34.43 H new ATOM 0 HG22 THR A 38 3.269 14.711 1.375 1.00 34.43 H new ATOM 0 HG23 THR A 38 4.138 13.162 1.272 1.00 34.43 H new ATOM 601 N GLY A 39 2.260 13.235 -3.387 1.00 74.32 N ATOM 602 CA GLY A 39 1.554 13.501 -4.617 1.00 73.41 C ATOM 603 C GLY A 39 2.395 14.138 -5.671 1.00 3.55 C ATOM 604 O GLY A 39 1.892 14.513 -6.734 1.00 34.53 O ATOM 0 H GLY A 39 3.023 12.564 -3.475 1.00 74.32 H new ATOM 0 HA2 GLY A 39 1.152 12.564 -5.004 1.00 73.41 H new ATOM 0 HA3 GLY A 39 0.704 14.149 -4.404 1.00 73.41 H new ATOM 608 N GLN A 40 3.656 14.276 -5.407 1.00 71.15 N ATOM 609 CA GLN A 40 4.605 14.659 -6.391 1.00 61.05 C ATOM 610 C GLN A 40 5.815 13.816 -6.080 1.00 10.53 C ATOM 611 O GLN A 40 6.286 13.902 -4.941 1.00 43.13 O ATOM 612 CB GLN A 40 4.930 16.152 -6.227 1.00 54.21 C ATOM 613 CG GLN A 40 5.915 16.735 -7.235 1.00 75.22 C ATOM 614 CD GLN A 40 5.407 16.730 -8.676 1.00 73.02 C ATOM 615 OE1 GLN A 40 4.639 15.856 -9.097 1.00 30.12 O ATOM 616 NE2 GLN A 40 5.805 17.711 -9.431 1.00 45.44 N ATOM 0 H GLN A 40 4.057 14.121 -4.482 1.00 71.15 H new ATOM 0 HA GLN A 40 4.254 14.514 -7.413 1.00 61.05 H new ATOM 0 HB2 GLN A 40 3.999 16.716 -6.290 1.00 54.21 H new ATOM 0 HB3 GLN A 40 5.330 16.309 -5.225 1.00 54.21 H new ATOM 0 HG2 GLN A 40 6.150 17.760 -6.947 1.00 75.22 H new ATOM 0 HG3 GLN A 40 6.846 16.169 -7.187 1.00 75.22 H new ATOM 0 HE21 GLN A 40 6.439 18.418 -9.057 1.00 45.44 H new ATOM 0 HE22 GLN A 40 5.484 17.774 -10.397 1.00 45.44 H new ATOM 625 N GLY A 41 6.292 12.949 -6.960 1.00 31.22 N ATOM 626 CA GLY A 41 7.545 12.326 -6.616 1.00 61.02 C ATOM 627 C GLY A 41 7.457 11.063 -5.803 1.00 53.03 C ATOM 628 O GLY A 41 8.243 10.900 -4.889 1.00 4.43 O ATOM 0 H GLY A 41 5.867 12.680 -7.847 1.00 31.22 H new ATOM 0 HA2 GLY A 41 8.082 12.103 -7.538 1.00 61.02 H new ATOM 0 HA3 GLY A 41 8.147 13.048 -6.064 1.00 61.02 H new ATOM 632 N GLY A 42 6.551 10.150 -6.110 1.00 34.00 N ATOM 633 CA GLY A 42 6.325 8.971 -5.304 1.00 23.01 C ATOM 634 C GLY A 42 6.530 7.677 -6.071 1.00 22.14 C ATOM 635 O GLY A 42 7.283 7.639 -7.054 1.00 12.23 O ATOM 0 H GLY A 42 5.950 10.210 -6.932 1.00 34.00 H new ATOM 0 HA2 GLY A 42 6.999 8.989 -4.447 1.00 23.01 H new ATOM 0 HA3 GLY A 42 5.309 8.996 -4.911 1.00 23.01 H new ATOM 639 N ASN A 43 5.852 6.633 -5.637 1.00 52.30 N ATOM 640 CA ASN A 43 5.935 5.275 -6.159 1.00 54.21 C ATOM 641 C ASN A 43 4.690 4.935 -6.986 1.00 3.24 C ATOM 642 O ASN A 43 3.721 5.687 -7.043 1.00 13.12 O ATOM 643 CB ASN A 43 5.986 4.282 -4.956 1.00 33.52 C ATOM 644 CG ASN A 43 4.859 4.465 -3.927 1.00 14.24 C ATOM 645 OD1 ASN A 43 3.788 4.982 -4.221 1.00 61.23 O ATOM 646 ND2 ASN A 43 5.079 3.995 -2.741 1.00 64.22 N ATOM 0 H ASN A 43 5.189 6.710 -4.866 1.00 52.30 H new ATOM 0 HA ASN A 43 6.824 5.197 -6.785 1.00 54.21 H new ATOM 0 HB2 ASN A 43 5.947 3.263 -5.341 1.00 33.52 H new ATOM 0 HB3 ASN A 43 6.945 4.394 -4.449 1.00 33.52 H new ATOM 0 HD21 ASN A 43 4.352 4.051 -2.027 1.00 64.22 H new ATOM 0 HD22 ASN A 43 5.979 3.569 -2.520 1.00 64.22 H new ATOM 653 N GLU A 44 4.767 3.787 -7.634 1.00 25.42 N ATOM 654 CA GLU A 44 3.716 3.238 -8.498 1.00 14.33 C ATOM 655 C GLU A 44 2.665 2.431 -7.735 1.00 73.34 C ATOM 656 O GLU A 44 1.619 2.099 -8.285 1.00 65.13 O ATOM 657 CB GLU A 44 4.354 2.354 -9.573 1.00 51.32 C ATOM 658 CG GLU A 44 5.297 3.110 -10.503 1.00 10.21 C ATOM 659 CD GLU A 44 4.622 4.277 -11.211 1.00 53.05 C ATOM 660 OE1 GLU A 44 3.772 4.049 -12.086 1.00 65.31 O ATOM 661 OE2 GLU A 44 4.937 5.450 -10.901 1.00 61.11 O ATOM 0 H GLU A 44 5.588 3.184 -7.577 1.00 25.42 H new ATOM 0 HA GLU A 44 3.199 4.086 -8.946 1.00 14.33 H new ATOM 0 HB2 GLU A 44 4.904 1.547 -9.089 1.00 51.32 H new ATOM 0 HB3 GLU A 44 3.565 1.891 -10.166 1.00 51.32 H new ATOM 0 HG2 GLU A 44 6.145 3.482 -9.928 1.00 10.21 H new ATOM 0 HG3 GLU A 44 5.695 2.421 -11.248 1.00 10.21 H new ATOM 668 N ASN A 45 2.934 2.124 -6.493 1.00 14.31 N ATOM 669 CA ASN A 45 1.959 1.392 -5.670 1.00 42.53 C ATOM 670 C ASN A 45 1.067 2.398 -4.955 1.00 12.42 C ATOM 671 O ASN A 45 1.408 2.936 -3.902 1.00 13.42 O ATOM 672 CB ASN A 45 2.680 0.503 -4.674 1.00 32.43 C ATOM 673 CG ASN A 45 1.744 -0.352 -3.858 1.00 54.30 C ATOM 674 OD1 ASN A 45 1.284 0.041 -2.800 1.00 55.31 O ATOM 675 ND2 ASN A 45 1.481 -1.535 -4.332 1.00 64.54 N ATOM 0 H ASN A 45 3.805 2.359 -6.017 1.00 14.31 H new ATOM 0 HA ASN A 45 1.343 0.753 -6.302 1.00 42.53 H new ATOM 0 HB2 ASN A 45 3.377 -0.141 -5.210 1.00 32.43 H new ATOM 0 HB3 ASN A 45 3.272 1.125 -4.003 1.00 32.43 H new ATOM 0 HD21 ASN A 45 0.871 -2.168 -3.814 1.00 64.54 H new ATOM 0 HD22 ASN A 45 1.884 -1.829 -5.221 1.00 64.54 H new ATOM 682 N ASN A 46 -0.068 2.691 -5.585 1.00 4.30 N ATOM 683 CA ASN A 46 -1.223 3.235 -4.813 1.00 53.43 C ATOM 684 C ASN A 46 -2.295 2.203 -4.455 1.00 14.13 C ATOM 685 O ASN A 46 -2.637 1.330 -5.260 1.00 5.43 O ATOM 686 CB ASN A 46 -1.895 4.273 -5.729 1.00 2.53 C ATOM 687 CG ASN A 46 -3.211 4.857 -5.222 1.00 53.31 C ATOM 688 OD1 ASN A 46 -3.409 5.116 -4.039 1.00 62.23 O ATOM 689 ND2 ASN A 46 -4.142 5.007 -6.130 1.00 53.12 N ATOM 0 H ASN A 46 -0.228 2.574 -6.586 1.00 4.30 H new ATOM 0 HA ASN A 46 -0.834 3.625 -3.872 1.00 53.43 H new ATOM 0 HB2 ASN A 46 -1.195 5.093 -5.892 1.00 2.53 H new ATOM 0 HB3 ASN A 46 -2.075 3.810 -6.699 1.00 2.53 H new ATOM 0 HD21 ASN A 46 -5.065 5.349 -5.862 1.00 53.12 H new ATOM 0 HD22 ASN A 46 -3.944 4.782 -7.105 1.00 53.12 H new ATOM 696 N PHE A 47 -2.809 2.333 -3.244 1.00 13.14 N ATOM 697 CA PHE A 47 -4.040 1.723 -2.824 1.00 21.11 C ATOM 698 C PHE A 47 -4.845 2.838 -2.174 1.00 63.43 C ATOM 699 O PHE A 47 -4.399 3.458 -1.198 1.00 64.41 O ATOM 700 CB PHE A 47 -3.825 0.572 -1.834 1.00 3.34 C ATOM 701 CG PHE A 47 -3.027 -0.564 -2.391 1.00 63.52 C ATOM 702 CD1 PHE A 47 -3.464 -1.261 -3.503 1.00 22.13 C ATOM 703 CD2 PHE A 47 -1.834 -0.922 -1.812 1.00 13.10 C ATOM 704 CE1 PHE A 47 -2.720 -2.293 -4.019 1.00 63.42 C ATOM 705 CE2 PHE A 47 -1.085 -1.954 -2.317 1.00 74.23 C ATOM 706 CZ PHE A 47 -1.525 -2.639 -3.422 1.00 3.34 C ATOM 0 H PHE A 47 -2.361 2.884 -2.511 1.00 13.14 H new ATOM 0 HA PHE A 47 -4.552 1.278 -3.677 1.00 21.11 H new ATOM 0 HB2 PHE A 47 -3.321 0.957 -0.948 1.00 3.34 H new ATOM 0 HB3 PHE A 47 -4.796 0.197 -1.511 1.00 3.34 H new ATOM 0 HD1 PHE A 47 -4.400 -0.991 -3.970 1.00 22.13 H new ATOM 0 HD2 PHE A 47 -1.480 -0.383 -0.946 1.00 13.10 H new ATOM 0 HE1 PHE A 47 -3.068 -2.831 -4.888 1.00 63.42 H new ATOM 0 HE2 PHE A 47 -0.152 -2.227 -1.847 1.00 74.23 H new ATOM 0 HZ PHE A 47 -0.935 -3.449 -3.825 1.00 3.34 H new ATOM 716 N ARG A 48 -5.971 3.121 -2.725 1.00 33.32 N ATOM 717 CA ARG A 48 -6.813 4.156 -2.185 1.00 63.13 C ATOM 718 C ARG A 48 -7.970 3.571 -1.373 1.00 65.54 C ATOM 719 O ARG A 48 -8.720 4.281 -0.694 1.00 30.35 O ATOM 720 CB ARG A 48 -7.346 5.085 -3.318 1.00 75.22 C ATOM 721 CG ARG A 48 -8.081 6.312 -2.731 1.00 1.31 C ATOM 722 CD ARG A 48 -7.622 7.647 -3.345 1.00 53.32 C ATOM 723 NE ARG A 48 -8.140 7.826 -4.707 1.00 62.13 N ATOM 724 CZ ARG A 48 -8.057 8.956 -5.428 1.00 53.51 C ATOM 725 NH1 ARG A 48 -7.457 10.032 -4.930 1.00 0.40 N ATOM 726 NH2 ARG A 48 -8.630 9.014 -6.628 1.00 32.12 N ATOM 0 H ARG A 48 -6.342 2.655 -3.553 1.00 33.32 H new ATOM 0 HA ARG A 48 -6.205 4.755 -1.508 1.00 63.13 H new ATOM 0 HB2 ARG A 48 -6.516 5.418 -3.940 1.00 75.22 H new ATOM 0 HB3 ARG A 48 -8.023 4.525 -3.963 1.00 75.22 H new ATOM 0 HG2 ARG A 48 -9.153 6.196 -2.891 1.00 1.31 H new ATOM 0 HG3 ARG A 48 -7.921 6.342 -1.653 1.00 1.31 H new ATOM 0 HD2 ARG A 48 -7.959 8.471 -2.716 1.00 53.32 H new ATOM 0 HD3 ARG A 48 -6.533 7.684 -3.362 1.00 53.32 H new ATOM 0 HE ARG A 48 -8.601 7.026 -5.141 1.00 62.13 H new ATOM 0 HH11 ARG A 48 -7.055 10.004 -3.993 1.00 0.40 H new ATOM 0 HH12 ARG A 48 -7.399 10.886 -5.485 1.00 0.40 H new ATOM 0 HH21 ARG A 48 -9.128 8.203 -6.995 1.00 32.12 H new ATOM 0 HH22 ARG A 48 -8.571 9.869 -7.181 1.00 32.12 H new ATOM 740 N ARG A 49 -8.078 2.258 -1.392 1.00 63.54 N ATOM 741 CA ARG A 49 -9.165 1.580 -0.712 1.00 1.20 C ATOM 742 C ARG A 49 -8.577 0.355 0.007 1.00 12.42 C ATOM 743 O ARG A 49 -7.683 -0.315 -0.521 1.00 11.10 O ATOM 744 CB ARG A 49 -10.174 1.141 -1.781 1.00 3.30 C ATOM 745 CG ARG A 49 -11.387 0.373 -1.287 1.00 2.52 C ATOM 746 CD ARG A 49 -12.345 1.230 -0.489 1.00 13.30 C ATOM 747 NE ARG A 49 -13.479 0.431 -0.004 1.00 44.11 N ATOM 748 CZ ARG A 49 -14.525 0.893 0.686 1.00 4.50 C ATOM 749 NH1 ARG A 49 -14.729 2.194 0.796 1.00 22.22 N ATOM 750 NH2 ARG A 49 -15.405 0.044 1.199 1.00 4.23 N ATOM 0 H ARG A 49 -7.426 1.638 -1.871 1.00 63.54 H new ATOM 0 HA ARG A 49 -9.660 2.222 0.016 1.00 1.20 H new ATOM 0 HB2 ARG A 49 -10.523 2.029 -2.307 1.00 3.30 H new ATOM 0 HB3 ARG A 49 -9.652 0.523 -2.511 1.00 3.30 H new ATOM 0 HG2 ARG A 49 -11.914 -0.052 -2.141 1.00 2.52 H new ATOM 0 HG3 ARG A 49 -11.055 -0.462 -0.670 1.00 2.52 H new ATOM 0 HD2 ARG A 49 -11.822 1.678 0.356 1.00 13.30 H new ATOM 0 HD3 ARG A 49 -12.710 2.049 -1.109 1.00 13.30 H new ATOM 0 HE ARG A 49 -13.466 -0.567 -0.213 1.00 44.11 H new ATOM 0 HH11 ARG A 49 -14.086 2.850 0.353 1.00 22.22 H new ATOM 0 HH12 ARG A 49 -15.529 2.542 1.324 1.00 22.22 H new ATOM 0 HH21 ARG A 49 -15.282 -0.960 1.066 1.00 4.23 H new ATOM 0 HH22 ARG A 49 -16.205 0.395 1.726 1.00 4.23 H new ATOM 764 N THR A 50 -9.060 0.103 1.220 1.00 65.31 N ATOM 765 CA THR A 50 -8.495 -0.909 2.113 1.00 44.40 C ATOM 766 C THR A 50 -8.692 -2.366 1.618 1.00 42.33 C ATOM 767 O THR A 50 -7.849 -3.207 1.860 1.00 61.42 O ATOM 768 CB THR A 50 -9.041 -0.725 3.554 1.00 1.43 C ATOM 769 OG1 THR A 50 -8.939 0.674 3.914 1.00 2.22 O ATOM 770 CG2 THR A 50 -8.241 -1.550 4.560 1.00 43.04 C ATOM 0 H THR A 50 -9.860 0.597 1.616 1.00 65.31 H new ATOM 0 HA THR A 50 -7.417 -0.748 2.114 1.00 44.40 H new ATOM 0 HB THR A 50 -10.077 -1.062 3.577 1.00 1.43 H new ATOM 0 HG1 THR A 50 -9.283 0.804 4.823 1.00 2.22 H new ATOM 0 HG21 THR A 50 -8.648 -1.399 5.560 1.00 43.04 H new ATOM 0 HG22 THR A 50 -8.305 -2.606 4.297 1.00 43.04 H new ATOM 0 HG23 THR A 50 -7.198 -1.234 4.542 1.00 43.04 H new ATOM 778 N TYR A 51 -9.783 -2.666 0.926 1.00 54.24 N ATOM 779 CA TYR A 51 -9.945 -4.027 0.401 1.00 65.35 C ATOM 780 C TYR A 51 -8.987 -4.267 -0.768 1.00 12.23 C ATOM 781 O TYR A 51 -8.535 -5.354 -0.977 1.00 21.23 O ATOM 782 CB TYR A 51 -11.402 -4.330 0.002 1.00 34.22 C ATOM 783 CG TYR A 51 -11.589 -5.710 -0.612 1.00 54.35 C ATOM 784 CD1 TYR A 51 -11.294 -6.857 0.112 1.00 13.22 C ATOM 785 CD2 TYR A 51 -12.017 -5.858 -1.922 1.00 22.04 C ATOM 786 CE1 TYR A 51 -11.425 -8.108 -0.445 1.00 15.22 C ATOM 787 CE2 TYR A 51 -12.144 -7.108 -2.489 1.00 15.33 C ATOM 788 CZ TYR A 51 -11.849 -8.229 -1.745 1.00 41.24 C ATOM 789 OH TYR A 51 -11.951 -9.479 -2.317 1.00 54.11 O ATOM 0 H TYR A 51 -10.544 -2.020 0.718 1.00 54.24 H new ATOM 0 HA TYR A 51 -9.692 -4.720 1.204 1.00 65.35 H new ATOM 0 HB2 TYR A 51 -12.037 -4.244 0.884 1.00 34.22 H new ATOM 0 HB3 TYR A 51 -11.740 -3.576 -0.709 1.00 34.22 H new ATOM 0 HD1 TYR A 51 -10.955 -6.765 1.133 1.00 13.22 H new ATOM 0 HD2 TYR A 51 -12.254 -4.982 -2.507 1.00 22.04 H new ATOM 0 HE1 TYR A 51 -11.196 -8.989 0.136 1.00 15.22 H new ATOM 0 HE2 TYR A 51 -12.474 -7.208 -3.513 1.00 15.33 H new ATOM 0 HH TYR A 51 -12.266 -9.391 -3.241 1.00 54.11 H new ATOM 799 N ASP A 52 -8.725 -3.218 -1.492 1.00 70.44 N ATOM 800 CA ASP A 52 -7.767 -3.315 -2.631 1.00 40.14 C ATOM 801 C ASP A 52 -6.391 -3.856 -2.153 1.00 74.44 C ATOM 802 O ASP A 52 -5.885 -4.858 -2.676 1.00 21.22 O ATOM 803 CB ASP A 52 -7.582 -1.965 -3.330 1.00 64.21 C ATOM 804 CG ASP A 52 -8.803 -1.466 -4.071 1.00 70.24 C ATOM 805 OD1 ASP A 52 -9.925 -1.527 -3.542 1.00 52.01 O ATOM 806 OD2 ASP A 52 -8.651 -0.969 -5.200 1.00 22.01 O ATOM 0 H ASP A 52 -9.132 -2.294 -1.346 1.00 70.44 H new ATOM 0 HA ASP A 52 -8.193 -4.015 -3.350 1.00 40.14 H new ATOM 0 HB2 ASP A 52 -7.296 -1.222 -2.586 1.00 64.21 H new ATOM 0 HB3 ASP A 52 -6.754 -2.046 -4.034 1.00 64.21 H new ATOM 811 N CYS A 53 -5.841 -3.205 -1.142 1.00 30.25 N ATOM 812 CA CYS A 53 -4.539 -3.659 -0.617 1.00 41.31 C ATOM 813 C CYS A 53 -4.625 -5.108 -0.049 1.00 22.30 C ATOM 814 O CYS A 53 -3.764 -5.951 -0.249 1.00 52.23 O ATOM 815 CB CYS A 53 -4.046 -2.698 0.496 1.00 13.21 C ATOM 816 SG CYS A 53 -4.914 -2.792 2.065 1.00 2.15 S ATOM 0 H CYS A 53 -6.245 -2.393 -0.676 1.00 30.25 H new ATOM 0 HA CYS A 53 -3.831 -3.656 -1.446 1.00 41.31 H new ATOM 0 HB2 CYS A 53 -2.989 -2.896 0.676 1.00 13.21 H new ATOM 0 HB3 CYS A 53 -4.120 -1.676 0.124 1.00 13.21 H new ATOM 821 N GLN A 54 -5.712 -5.323 0.670 1.00 62.25 N ATOM 822 CA GLN A 54 -6.071 -6.602 1.288 1.00 15.21 C ATOM 823 C GLN A 54 -6.233 -7.734 0.267 1.00 45.12 C ATOM 824 O GLN A 54 -5.671 -8.810 0.412 1.00 21.31 O ATOM 825 CB GLN A 54 -7.308 -6.428 2.156 1.00 51.12 C ATOM 826 CG GLN A 54 -7.867 -7.689 2.762 1.00 12.03 C ATOM 827 CD GLN A 54 -9.120 -7.427 3.564 1.00 41.34 C ATOM 828 OE1 GLN A 54 -10.230 -7.465 3.035 1.00 24.53 O ATOM 829 NE2 GLN A 54 -8.973 -7.138 4.823 1.00 62.21 N ATOM 0 H GLN A 54 -6.398 -4.590 0.850 1.00 62.25 H new ATOM 0 HA GLN A 54 -5.241 -6.909 1.925 1.00 15.21 H new ATOM 0 HB2 GLN A 54 -7.068 -5.735 2.963 1.00 51.12 H new ATOM 0 HB3 GLN A 54 -8.087 -5.960 1.555 1.00 51.12 H new ATOM 0 HG2 GLN A 54 -8.087 -8.405 1.970 1.00 12.03 H new ATOM 0 HG3 GLN A 54 -7.115 -8.146 3.405 1.00 12.03 H new ATOM 0 HE21 GLN A 54 -8.040 -7.114 5.235 1.00 62.21 H new ATOM 0 HE22 GLN A 54 -9.790 -6.935 5.399 1.00 62.21 H new ATOM 838 N ARG A 55 -6.941 -7.441 -0.781 1.00 5.34 N ATOM 839 CA ARG A 55 -7.194 -8.384 -1.861 1.00 4.34 C ATOM 840 C ARG A 55 -5.877 -8.642 -2.545 1.00 13.54 C ATOM 841 O ARG A 55 -5.626 -9.802 -2.911 1.00 75.10 O ATOM 842 CB ARG A 55 -8.189 -7.784 -2.831 1.00 62.52 C ATOM 843 CG ARG A 55 -8.643 -8.687 -3.945 1.00 60.15 C ATOM 844 CD ARG A 55 -9.561 -7.921 -4.858 1.00 52.32 C ATOM 845 NE ARG A 55 -10.165 -8.749 -5.896 1.00 34.05 N ATOM 846 CZ ARG A 55 -10.637 -8.268 -7.050 1.00 42.22 C ATOM 847 NH1 ARG A 55 -10.316 -7.046 -7.439 1.00 22.23 N ATOM 848 NH2 ARG A 55 -11.364 -9.036 -7.842 1.00 42.13 N ATOM 0 H ARG A 55 -7.372 -6.528 -0.925 1.00 5.34 H new ATOM 0 HA ARG A 55 -7.612 -9.317 -1.483 1.00 4.34 H new ATOM 0 HB2 ARG A 55 -9.066 -7.462 -2.270 1.00 62.52 H new ATOM 0 HB3 ARG A 55 -7.746 -6.890 -3.271 1.00 62.52 H new ATOM 0 HG2 ARG A 55 -7.783 -9.058 -4.502 1.00 60.15 H new ATOM 0 HG3 ARG A 55 -9.158 -9.557 -3.537 1.00 60.15 H new ATOM 0 HD2 ARG A 55 -10.351 -7.461 -4.265 1.00 52.32 H new ATOM 0 HD3 ARG A 55 -9.002 -7.112 -5.328 1.00 52.32 H new ATOM 0 HE ARG A 55 -10.231 -9.753 -5.731 1.00 34.05 H new ATOM 0 HH11 ARG A 55 -9.707 -6.469 -6.858 1.00 22.23 H new ATOM 0 HH12 ARG A 55 -10.677 -6.680 -8.320 1.00 22.23 H new ATOM 0 HH21 ARG A 55 -11.566 -9.999 -7.573 1.00 42.13 H new ATOM 0 HH22 ARG A 55 -11.723 -8.666 -8.722 1.00 42.13 H new ATOM 862 N THR A 56 -5.021 -7.689 -2.741 1.00 11.35 N ATOM 863 CA THR A 56 -3.796 -8.028 -3.349 1.00 44.41 C ATOM 864 C THR A 56 -2.784 -8.672 -2.396 1.00 14.45 C ATOM 865 O THR A 56 -2.216 -9.685 -2.746 1.00 22.20 O ATOM 866 CB THR A 56 -3.162 -6.863 -4.165 1.00 31.13 C ATOM 867 OG1 THR A 56 -1.968 -7.303 -4.835 1.00 52.24 O ATOM 868 CG2 THR A 56 -2.821 -5.696 -3.288 1.00 22.12 C ATOM 0 H THR A 56 -5.149 -6.707 -2.496 1.00 11.35 H new ATOM 0 HA THR A 56 -4.066 -8.801 -4.069 1.00 44.41 H new ATOM 0 HB THR A 56 -3.904 -6.549 -4.899 1.00 31.13 H new ATOM 0 HG1 THR A 56 -1.288 -6.599 -4.787 1.00 52.24 H new ATOM 0 HG21 THR A 56 -2.381 -4.903 -3.893 1.00 22.12 H new ATOM 0 HG22 THR A 56 -3.726 -5.326 -2.807 1.00 22.12 H new ATOM 0 HG23 THR A 56 -2.108 -6.010 -2.526 1.00 22.12 H new ATOM 876 N CYS A 57 -2.573 -8.181 -1.185 1.00 50.22 N ATOM 877 CA CYS A 57 -1.493 -8.637 -0.343 1.00 11.51 C ATOM 878 C CYS A 57 -1.860 -9.672 0.711 1.00 21.12 C ATOM 879 O CYS A 57 -0.998 -10.390 1.229 1.00 53.44 O ATOM 880 CB CYS A 57 -0.750 -7.466 0.249 1.00 0.43 C ATOM 881 SG CYS A 57 -0.073 -6.331 -0.998 1.00 42.54 S ATOM 0 H CYS A 57 -3.150 -7.454 -0.763 1.00 50.22 H new ATOM 0 HA CYS A 57 -0.831 -9.187 -1.012 1.00 11.51 H new ATOM 0 HB2 CYS A 57 -1.423 -6.913 0.905 1.00 0.43 H new ATOM 0 HB3 CYS A 57 0.065 -7.839 0.870 1.00 0.43 H new ATOM 886 N LEU A 58 -3.140 -9.752 1.041 1.00 1.34 N ATOM 887 CA LEU A 58 -3.572 -10.611 2.110 1.00 3.22 C ATOM 888 C LEU A 58 -4.183 -11.887 1.576 1.00 2.31 C ATOM 889 O LEU A 58 -4.166 -12.929 2.248 1.00 24.33 O ATOM 890 CB LEU A 58 -4.554 -9.868 3.044 1.00 34.14 C ATOM 891 CG LEU A 58 -5.003 -10.613 4.310 1.00 62.43 C ATOM 892 CD1 LEU A 58 -3.809 -10.921 5.208 1.00 1.21 C ATOM 893 CD2 LEU A 58 -6.029 -9.796 5.068 1.00 74.44 C ATOM 0 H LEU A 58 -3.887 -9.232 0.581 1.00 1.34 H new ATOM 0 HA LEU A 58 -2.695 -10.889 2.694 1.00 3.22 H new ATOM 0 HB2 LEU A 58 -4.090 -8.930 3.348 1.00 34.14 H new ATOM 0 HB3 LEU A 58 -5.443 -9.611 2.468 1.00 34.14 H new ATOM 0 HG LEU A 58 -5.459 -11.555 4.006 1.00 62.43 H new ATOM 0 HD11 LEU A 58 -4.150 -11.449 6.099 1.00 1.21 H new ATOM 0 HD12 LEU A 58 -3.098 -11.545 4.667 1.00 1.21 H new ATOM 0 HD13 LEU A 58 -3.325 -9.990 5.501 1.00 1.21 H new ATOM 0 HD21 LEU A 58 -6.337 -10.338 5.962 1.00 74.44 H new ATOM 0 HD22 LEU A 58 -5.592 -8.840 5.355 1.00 74.44 H new ATOM 0 HD23 LEU A 58 -6.897 -9.622 4.432 1.00 74.44 H new ATOM 905 N TYR A 59 -4.711 -11.829 0.372 1.00 45.01 N ATOM 906 CA TYR A 59 -5.312 -12.976 -0.248 1.00 14.15 C ATOM 907 C TYR A 59 -4.347 -13.653 -1.191 1.00 23.25 C ATOM 908 O TYR A 59 -4.412 -13.471 -2.416 1.00 34.54 O ATOM 909 CB TYR A 59 -6.648 -12.638 -0.933 1.00 44.04 C ATOM 910 CG TYR A 59 -7.724 -12.238 0.044 1.00 22.44 C ATOM 911 CD1 TYR A 59 -8.366 -13.205 0.800 1.00 12.45 C ATOM 912 CD2 TYR A 59 -8.091 -10.917 0.226 1.00 35.43 C ATOM 913 CE1 TYR A 59 -9.336 -12.870 1.708 1.00 71.32 C ATOM 914 CE2 TYR A 59 -9.071 -10.570 1.133 1.00 12.15 C ATOM 915 CZ TYR A 59 -9.687 -11.552 1.874 1.00 41.43 C ATOM 916 OH TYR A 59 -10.649 -11.217 2.798 1.00 74.14 O ATOM 0 H TYR A 59 -4.733 -10.984 -0.199 1.00 45.01 H new ATOM 0 HA TYR A 59 -5.548 -13.685 0.545 1.00 14.15 H new ATOM 0 HB2 TYR A 59 -6.491 -11.827 -1.644 1.00 44.04 H new ATOM 0 HB3 TYR A 59 -6.986 -13.502 -1.504 1.00 44.04 H new ATOM 0 HD1 TYR A 59 -8.097 -14.243 0.671 1.00 12.45 H new ATOM 0 HD2 TYR A 59 -7.603 -10.145 -0.351 1.00 35.43 H new ATOM 0 HE1 TYR A 59 -9.822 -13.638 2.291 1.00 71.32 H new ATOM 0 HE2 TYR A 59 -9.353 -9.535 1.260 1.00 12.15 H new ATOM 0 HH TYR A 59 -10.782 -10.246 2.795 1.00 74.14 H new ATOM 926 N THR A 60 -3.445 -14.385 -0.628 1.00 71.33 N ATOM 927 CA THR A 60 -2.378 -15.002 -1.328 1.00 12.23 C ATOM 928 C THR A 60 -2.118 -16.308 -0.611 1.00 72.43 C ATOM 929 O THR A 60 -1.957 -17.347 -1.260 1.00 64.31 O ATOM 930 CB THR A 60 -1.101 -14.062 -1.371 1.00 4.15 C ATOM 931 OG1 THR A 60 0.041 -14.706 -1.972 1.00 54.12 O ATOM 932 CG2 THR A 60 -0.728 -13.538 0.012 1.00 74.10 C ATOM 933 OXT THR A 60 -2.229 -16.314 0.642 1.00 0.00 O ATOM 0 H THR A 60 -3.434 -14.575 0.374 1.00 71.33 H new ATOM 0 HA THR A 60 -2.627 -15.185 -2.373 1.00 12.23 H new ATOM 0 HB THR A 60 -1.382 -13.217 -1.999 1.00 4.15 H new ATOM 0 HG1 THR A 60 0.716 -14.884 -1.284 1.00 54.12 H new ATOM 0 HG21 THR A 60 0.152 -12.899 -0.066 1.00 74.10 H new ATOM 0 HG22 THR A 60 -1.559 -12.963 0.419 1.00 74.10 H new ATOM 0 HG23 THR A 60 -0.509 -14.377 0.672 1.00 74.10 H new TER 941 THR A 60