USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 474 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 50 TYR OH : rot 165:sc= 0 USER MOD Set 1.2: A 57 THR OG1 : rot -107:sc= 0.244 USER MOD Set 2.1: A 20 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 23 GLN : amide:sc= -4.1! K(o=-4.9!,f=-1.1) USER MOD Set 2.3: A 36 GLN : amide:sc= -0.778 K(o=-4.9,f=-2.9!) USER MOD Single : A 8 GLN : amide:sc= -0.0368 K(o=-0.037,f=-1.2!) USER MOD Single : A 9 LYS NZ :NH3+ -139:sc= 0 (180deg=-0.313) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc=-0.00871 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -88:sc= 0.858 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= -1.61 USER MOD Single : A 37 GLN : amide:sc= -0.144 X(o=-0.14,f=-0.0024) USER MOD Single : A 45 LYS NZ :NH3+ 149:sc= -1.27 (180deg=-2.9!) USER MOD Single : A 47 LYS NZ :NH3+ 156:sc= -0.318 (180deg=-1.59!) USER MOD Single : A 48 GLN : amide:sc= -0.287 X(o=-0.29,f=0) USER MOD Single : A 49 MET CE :methyl -141:sc= -2.95 (180deg=-4.71!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 MET CE :methyl -153:sc= -0.501 (180deg=-1.57!) USER MOD Single : A 56 ASN : amide:sc= -0.067 K(o=-0.067,f=-0.83) USER MOD Single : A 60 ASN : amide:sc= 0.538 K(o=0.54,f=-0.038) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -14.066 -4.950 2.932 1.00 0.00 N ATOM 54 CA LEU A 4 -12.730 -5.349 3.357 1.00 0.00 C ATOM 55 C LEU A 4 -12.776 -6.141 4.665 1.00 0.00 C ATOM 56 O LEU A 4 -12.844 -7.370 4.651 1.00 0.00 O ATOM 57 CB LEU A 4 -11.824 -4.123 3.511 1.00 0.00 C ATOM 58 CG LEU A 4 -10.340 -4.442 3.656 1.00 0.00 C ATOM 59 CD1 LEU A 4 -9.652 -4.354 2.302 1.00 0.00 C ATOM 60 CD2 LEU A 4 -9.688 -3.502 4.662 1.00 0.00 C ATOM 0 HA LEU A 4 -12.316 -5.997 2.584 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.960 -3.477 2.644 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.147 -3.557 4.385 1.00 0.00 H new ATOM 0 HG LEU A 4 -10.233 -5.460 4.030 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.593 -4.584 2.417 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.106 -5.069 1.616 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.764 -3.346 1.902 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.629 -3.744 4.753 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.797 -2.472 4.321 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.171 -3.616 5.633 1.00 0.00 H new ATOM 72 N ASP A 5 -12.734 -5.432 5.792 1.00 0.00 N ATOM 73 CA ASP A 5 -12.765 -6.062 7.107 1.00 0.00 C ATOM 74 C ASP A 5 -12.421 -5.040 8.187 1.00 0.00 C ATOM 75 O ASP A 5 -11.948 -3.944 7.886 1.00 0.00 O ATOM 76 CB ASP A 5 -11.785 -7.238 7.170 1.00 0.00 C ATOM 77 CG ASP A 5 -12.486 -8.581 7.087 1.00 0.00 C ATOM 78 OD1 ASP A 5 -13.656 -8.613 6.651 1.00 0.00 O ATOM 79 OD2 ASP A 5 -11.865 -9.598 7.458 1.00 0.00 O ATOM 0 H ASP A 5 -12.678 -4.414 5.818 1.00 0.00 H new ATOM 0 HA ASP A 5 -13.772 -6.442 7.281 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.068 -7.154 6.353 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.217 -7.185 8.099 1.00 0.00 H new ATOM 84 N PRO A 6 -12.657 -5.382 9.463 1.00 0.00 N ATOM 85 CA PRO A 6 -12.373 -4.490 10.582 1.00 0.00 C ATOM 86 C PRO A 6 -10.922 -4.569 11.048 1.00 0.00 C ATOM 87 O PRO A 6 -10.652 -4.679 12.244 1.00 0.00 O ATOM 88 CB PRO A 6 -13.311 -5.011 11.666 1.00 0.00 C ATOM 89 CG PRO A 6 -13.403 -6.478 11.405 1.00 0.00 C ATOM 90 CD PRO A 6 -13.225 -6.666 9.916 1.00 0.00 C ATOM 0 HA PRO A 6 -12.520 -3.442 10.322 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.918 -4.809 12.662 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -14.290 -4.535 11.607 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -12.635 -7.018 11.958 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -14.366 -6.870 11.732 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -12.557 -7.499 9.695 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -14.174 -6.879 9.424 1.00 0.00 H new ATOM 98 N VAL A 7 -9.990 -4.505 10.102 1.00 0.00 N ATOM 99 CA VAL A 7 -8.571 -4.564 10.433 1.00 0.00 C ATOM 100 C VAL A 7 -7.698 -4.424 9.192 1.00 0.00 C ATOM 101 O VAL A 7 -6.738 -3.656 9.185 1.00 0.00 O ATOM 102 CB VAL A 7 -8.215 -5.876 11.162 1.00 0.00 C ATOM 103 CG1 VAL A 7 -8.493 -7.080 10.274 1.00 0.00 C ATOM 104 CG2 VAL A 7 -6.762 -5.863 11.614 1.00 0.00 C ATOM 0 H VAL A 7 -10.190 -4.413 9.106 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.373 -3.724 11.098 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.846 -5.955 12.047 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -8.235 -7.994 10.809 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.550 -7.101 10.010 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.894 -7.009 9.366 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.532 -6.797 12.126 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.112 -5.755 10.746 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.600 -5.027 12.295 1.00 0.00 H new ATOM 114 N GLN A 8 -8.036 -5.163 8.143 1.00 0.00 N ATOM 115 CA GLN A 8 -7.274 -5.108 6.899 1.00 0.00 C ATOM 116 C GLN A 8 -7.146 -3.670 6.401 1.00 0.00 C ATOM 117 O GLN A 8 -6.221 -3.342 5.657 1.00 0.00 O ATOM 118 CB GLN A 8 -7.939 -5.983 5.833 1.00 0.00 C ATOM 119 CG GLN A 8 -7.287 -5.883 4.465 1.00 0.00 C ATOM 120 CD GLN A 8 -7.089 -7.236 3.811 1.00 0.00 C ATOM 121 OE1 GLN A 8 -5.965 -7.629 3.498 1.00 0.00 O ATOM 122 NE2 GLN A 8 -8.184 -7.957 3.600 1.00 0.00 N ATOM 0 H GLN A 8 -8.828 -5.805 8.127 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.272 -5.490 7.094 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.915 -7.022 6.162 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -8.988 -5.700 5.747 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.903 -5.258 3.818 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.322 -5.386 4.563 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.096 -7.592 3.875 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.113 -8.876 3.163 1.00 0.00 H new ATOM 131 N LYS A 9 -8.078 -2.817 6.816 1.00 0.00 N ATOM 132 CA LYS A 9 -8.064 -1.417 6.412 1.00 0.00 C ATOM 133 C LYS A 9 -6.958 -0.655 7.135 1.00 0.00 C ATOM 134 O LYS A 9 -6.442 0.340 6.628 1.00 0.00 O ATOM 135 CB LYS A 9 -9.420 -0.770 6.700 1.00 0.00 C ATOM 136 CG LYS A 9 -9.753 -0.683 8.181 1.00 0.00 C ATOM 137 CD LYS A 9 -11.182 -0.218 8.405 1.00 0.00 C ATOM 138 CE LYS A 9 -11.281 1.299 8.406 1.00 0.00 C ATOM 139 NZ LYS A 9 -11.624 1.835 7.059 1.00 0.00 N ATOM 0 H LYS A 9 -8.851 -3.071 7.431 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.869 -1.373 5.340 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.432 0.233 6.274 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.199 -1.340 6.194 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.610 -1.659 8.645 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.064 0.006 8.670 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.825 -0.625 7.624 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.548 -0.608 9.355 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.038 1.613 9.125 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.333 1.724 8.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.062 2.690 6.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.414 1.117 6.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -12.636 2.073 7.027 1.00 0.00 H new ATOM 153 N LEU A 10 -6.602 -1.127 8.327 1.00 0.00 N ATOM 154 CA LEU A 10 -5.560 -0.486 9.120 1.00 0.00 C ATOM 155 C LEU A 10 -4.198 -0.611 8.445 1.00 0.00 C ATOM 156 O LEU A 10 -3.395 0.323 8.475 1.00 0.00 O ATOM 157 CB LEU A 10 -5.514 -1.089 10.530 1.00 0.00 C ATOM 158 CG LEU A 10 -4.697 -2.377 10.670 1.00 0.00 C ATOM 159 CD1 LEU A 10 -3.240 -2.057 10.966 1.00 0.00 C ATOM 160 CD2 LEU A 10 -5.281 -3.261 11.763 1.00 0.00 C ATOM 0 H LEU A 10 -7.019 -1.949 8.763 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.801 0.574 9.198 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.104 -0.344 11.212 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.535 -1.290 10.854 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.744 -2.918 9.725 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.676 -2.985 11.062 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.825 -1.463 10.152 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.173 -1.494 11.897 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.689 -4.172 11.849 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.264 -2.725 12.712 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.310 -3.519 11.511 1.00 0.00 H new ATOM 172 N PHE A 11 -3.937 -1.764 7.836 1.00 0.00 N ATOM 173 CA PHE A 11 -2.666 -1.990 7.160 1.00 0.00 C ATOM 174 C PHE A 11 -2.640 -1.273 5.815 1.00 0.00 C ATOM 175 O PHE A 11 -1.597 -0.785 5.380 1.00 0.00 O ATOM 176 CB PHE A 11 -2.409 -3.498 6.991 1.00 0.00 C ATOM 177 CG PHE A 11 -2.542 -3.996 5.578 1.00 0.00 C ATOM 178 CD1 PHE A 11 -1.530 -3.778 4.656 1.00 0.00 C ATOM 179 CD2 PHE A 11 -3.677 -4.678 5.172 1.00 0.00 C ATOM 180 CE1 PHE A 11 -1.649 -4.230 3.357 1.00 0.00 C ATOM 181 CE2 PHE A 11 -3.801 -5.135 3.874 1.00 0.00 C ATOM 182 CZ PHE A 11 -2.786 -4.909 2.966 1.00 0.00 C ATOM 0 H PHE A 11 -4.585 -2.551 7.797 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.866 -1.578 7.774 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.406 -3.726 7.351 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.107 -4.046 7.624 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.638 -3.248 4.957 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.475 -4.855 5.878 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.854 -4.053 2.648 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.690 -5.668 3.570 1.00 0.00 H new ATOM 0 HZ PHE A 11 -2.881 -5.263 1.950 1.00 0.00 H new ATOM 192 N VAL A 12 -3.794 -1.205 5.164 1.00 0.00 N ATOM 193 CA VAL A 12 -3.895 -0.536 3.875 1.00 0.00 C ATOM 194 C VAL A 12 -3.843 0.975 4.055 1.00 0.00 C ATOM 195 O VAL A 12 -3.439 1.704 3.149 1.00 0.00 O ATOM 196 CB VAL A 12 -5.191 -0.916 3.135 1.00 0.00 C ATOM 197 CG1 VAL A 12 -5.204 -0.320 1.736 1.00 0.00 C ATOM 198 CG2 VAL A 12 -5.351 -2.429 3.079 1.00 0.00 C ATOM 0 H VAL A 12 -4.669 -1.603 5.506 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.047 -0.865 3.274 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.035 -0.504 3.687 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.128 -0.600 1.230 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.142 0.766 1.803 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.352 -0.698 1.171 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.272 -2.678 2.552 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.502 -2.865 2.552 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.393 -2.828 4.092 1.00 0.00 H new ATOM 208 N ASP A 13 -4.247 1.441 5.234 1.00 0.00 N ATOM 209 CA ASP A 13 -4.235 2.866 5.529 1.00 0.00 C ATOM 210 C ASP A 13 -2.971 3.257 6.286 1.00 0.00 C ATOM 211 O ASP A 13 -2.847 4.388 6.756 1.00 0.00 O ATOM 212 CB ASP A 13 -5.476 3.257 6.334 1.00 0.00 C ATOM 213 CG ASP A 13 -6.761 3.035 5.562 1.00 0.00 C ATOM 214 OD1 ASP A 13 -6.762 2.194 4.639 1.00 0.00 O ATOM 215 OD2 ASP A 13 -7.767 3.704 5.879 1.00 0.00 O ATOM 0 H ASP A 13 -4.585 0.853 5.996 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.246 3.406 4.582 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.505 2.677 7.256 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.404 4.306 6.620 1.00 0.00 H new ATOM 220 N LYS A 14 -2.020 2.332 6.375 1.00 0.00 N ATOM 221 CA LYS A 14 -0.759 2.604 7.041 1.00 0.00 C ATOM 222 C LYS A 14 0.358 2.475 6.032 1.00 0.00 C ATOM 223 O LYS A 14 1.350 3.202 6.084 1.00 0.00 O ATOM 224 CB LYS A 14 -0.544 1.664 8.236 1.00 0.00 C ATOM 225 CG LYS A 14 0.063 0.317 7.874 1.00 0.00 C ATOM 226 CD LYS A 14 0.319 -0.530 9.110 1.00 0.00 C ATOM 227 CE LYS A 14 1.630 -0.152 9.780 1.00 0.00 C ATOM 228 NZ LYS A 14 1.533 -0.213 11.264 1.00 0.00 N ATOM 0 H LYS A 14 -2.102 1.390 5.993 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.771 3.618 7.440 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.104 2.158 8.960 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.502 1.497 8.728 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.607 -0.216 7.199 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.999 0.471 7.337 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.502 -0.403 9.816 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.341 -1.584 8.832 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.418 -0.824 9.440 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.916 0.855 9.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.447 0.052 11.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.798 0.446 11.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.285 -1.180 11.556 1.00 0.00 H new ATOM 242 N ILE A 15 0.166 1.572 5.082 1.00 0.00 N ATOM 243 CA ILE A 15 1.132 1.387 4.035 1.00 0.00 C ATOM 244 C ILE A 15 0.996 2.525 3.024 1.00 0.00 C ATOM 245 O ILE A 15 1.881 2.774 2.210 1.00 0.00 O ATOM 246 CB ILE A 15 0.961 0.030 3.341 1.00 0.00 C ATOM 247 CG1 ILE A 15 -0.378 -0.032 2.621 1.00 0.00 C ATOM 248 CG2 ILE A 15 1.075 -1.098 4.356 1.00 0.00 C ATOM 249 CD1 ILE A 15 -0.560 -1.316 1.857 1.00 0.00 C ATOM 0 H ILE A 15 -0.650 0.963 5.023 1.00 0.00 H new ATOM 0 HA ILE A 15 2.129 1.400 4.475 1.00 0.00 H new ATOM 0 HB ILE A 15 1.754 -0.087 2.602 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.183 0.072 3.348 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.457 0.811 1.934 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.952 -2.056 3.851 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.055 -1.062 4.831 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.300 -0.985 5.114 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.531 -1.310 1.362 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.228 -1.410 1.110 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.509 -2.159 2.546 1.00 0.00 H new ATOM 261 N ARG A 16 -0.105 3.257 3.103 1.00 0.00 N ATOM 262 CA ARG A 16 -0.288 4.390 2.224 1.00 0.00 C ATOM 263 C ARG A 16 0.273 5.632 2.903 1.00 0.00 C ATOM 264 O ARG A 16 0.128 6.747 2.403 1.00 0.00 O ATOM 265 CB ARG A 16 -1.765 4.584 1.875 1.00 0.00 C ATOM 266 CG ARG A 16 -1.991 5.424 0.629 1.00 0.00 C ATOM 267 CD ARG A 16 -3.378 6.046 0.620 1.00 0.00 C ATOM 268 NE ARG A 16 -3.669 6.754 1.865 1.00 0.00 N ATOM 269 CZ ARG A 16 -3.135 7.929 2.191 1.00 0.00 C ATOM 270 NH1 ARG A 16 -2.284 8.531 1.369 1.00 0.00 N ATOM 271 NH2 ARG A 16 -3.453 8.504 3.342 1.00 0.00 N ATOM 0 H ARG A 16 -0.870 3.087 3.756 1.00 0.00 H new ATOM 0 HA ARG A 16 0.244 4.210 1.290 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.227 3.607 1.733 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.270 5.056 2.718 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.238 6.211 0.578 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.864 4.803 -0.258 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.459 6.738 -0.218 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.124 5.267 0.463 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.319 6.323 2.522 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.036 8.093 0.482 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.878 9.431 1.625 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.107 8.046 3.977 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.044 9.404 3.592 1.00 0.00 H new ATOM 285 N GLU A 17 0.917 5.420 4.057 1.00 0.00 N ATOM 286 CA GLU A 17 1.506 6.506 4.817 1.00 0.00 C ATOM 287 C GLU A 17 3.034 6.404 4.830 1.00 0.00 C ATOM 288 O GLU A 17 3.730 7.406 4.997 1.00 0.00 O ATOM 289 CB GLU A 17 0.933 6.501 6.241 1.00 0.00 C ATOM 290 CG GLU A 17 1.976 6.443 7.350 1.00 0.00 C ATOM 291 CD GLU A 17 2.734 7.746 7.509 1.00 0.00 C ATOM 292 OE1 GLU A 17 2.149 8.813 7.224 1.00 0.00 O ATOM 293 OE2 GLU A 17 3.913 7.701 7.917 1.00 0.00 O ATOM 0 H GLU A 17 1.039 4.499 4.478 1.00 0.00 H new ATOM 0 HA GLU A 17 1.253 7.453 4.340 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.328 7.397 6.377 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.264 5.646 6.345 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.486 6.195 8.292 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.682 5.640 7.137 1.00 0.00 H new ATOM 300 N TYR A 18 3.546 5.199 4.633 1.00 0.00 N ATOM 301 CA TYR A 18 4.987 4.978 4.601 1.00 0.00 C ATOM 302 C TYR A 18 5.489 4.988 3.155 1.00 0.00 C ATOM 303 O TYR A 18 6.635 5.352 2.892 1.00 0.00 O ATOM 304 CB TYR A 18 5.343 3.646 5.275 1.00 0.00 C ATOM 305 CG TYR A 18 5.186 2.476 4.344 1.00 0.00 C ATOM 306 CD1 TYR A 18 4.000 2.304 3.675 1.00 0.00 C ATOM 307 CD2 TYR A 18 6.212 1.575 4.105 1.00 0.00 C ATOM 308 CE1 TYR A 18 3.812 1.283 2.800 1.00 0.00 C ATOM 309 CE2 TYR A 18 6.041 0.531 3.215 1.00 0.00 C ATOM 310 CZ TYR A 18 4.833 0.388 2.560 1.00 0.00 C ATOM 311 OH TYR A 18 4.649 -0.649 1.672 1.00 0.00 O ATOM 0 H TYR A 18 2.987 4.358 4.493 1.00 0.00 H new ATOM 0 HA TYR A 18 5.473 5.784 5.150 1.00 0.00 H new ATOM 0 HB2 TYR A 18 6.371 3.686 5.634 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.706 3.501 6.148 1.00 0.00 H new ATOM 0 HD1 TYR A 18 3.193 3.001 3.850 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.155 1.690 4.619 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.865 1.172 2.293 1.00 0.00 H new ATOM 0 HE2 TYR A 18 6.845 -0.167 3.033 1.00 0.00 H new ATOM 0 HH TYR A 18 5.468 -1.184 1.620 1.00 0.00 H new ATOM 321 N ARG A 19 4.619 4.602 2.217 1.00 0.00 N ATOM 322 CA ARG A 19 4.983 4.588 0.806 1.00 0.00 C ATOM 323 C ARG A 19 4.817 5.984 0.235 1.00 0.00 C ATOM 324 O ARG A 19 5.542 6.399 -0.668 1.00 0.00 O ATOM 325 CB ARG A 19 4.115 3.594 0.030 1.00 0.00 C ATOM 326 CG ARG A 19 4.788 2.251 -0.205 1.00 0.00 C ATOM 327 CD ARG A 19 4.770 1.864 -1.676 1.00 0.00 C ATOM 328 NE ARG A 19 6.086 2.011 -2.295 1.00 0.00 N ATOM 329 CZ ARG A 19 6.278 2.178 -3.602 1.00 0.00 C ATOM 330 NH1 ARG A 19 5.245 2.219 -4.434 1.00 0.00 N ATOM 331 NH2 ARG A 19 7.509 2.304 -4.079 1.00 0.00 N ATOM 0 H ARG A 19 3.665 4.298 2.412 1.00 0.00 H new ATOM 0 HA ARG A 19 6.022 4.273 0.711 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.185 3.434 0.575 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.849 4.031 -0.933 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.818 2.293 0.148 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.282 1.483 0.380 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.435 0.831 -1.776 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.048 2.485 -2.206 1.00 0.00 H new ATOM 0 HE ARG A 19 6.906 1.984 -1.689 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.296 2.122 -4.074 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.400 2.347 -5.434 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.307 2.273 -3.445 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.657 2.432 -5.080 1.00 0.00 H new ATOM 345 N THR A 20 3.861 6.707 0.796 1.00 0.00 N ATOM 346 CA THR A 20 3.581 8.072 0.390 1.00 0.00 C ATOM 347 C THR A 20 4.806 8.950 0.624 1.00 0.00 C ATOM 348 O THR A 20 5.090 9.861 -0.152 1.00 0.00 O ATOM 349 CB THR A 20 2.405 8.598 1.204 1.00 0.00 C ATOM 350 OG1 THR A 20 2.372 10.014 1.208 1.00 0.00 O ATOM 351 CG2 THR A 20 2.458 8.127 2.629 1.00 0.00 C ATOM 0 H THR A 20 3.259 6.363 1.544 1.00 0.00 H new ATOM 0 HA THR A 20 3.335 8.094 -0.672 1.00 0.00 H new ATOM 0 HB THR A 20 1.507 8.207 0.726 1.00 0.00 H new ATOM 0 HG1 THR A 20 1.606 10.322 1.737 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.602 8.524 3.175 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.431 7.038 2.653 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.380 8.477 3.094 1.00 0.00 H new ATOM 359 N LYS A 21 5.530 8.664 1.708 1.00 0.00 N ATOM 360 CA LYS A 21 6.728 9.424 2.050 1.00 0.00 C ATOM 361 C LYS A 21 7.715 9.440 0.888 1.00 0.00 C ATOM 362 O LYS A 21 8.411 10.430 0.666 1.00 0.00 O ATOM 363 CB LYS A 21 7.395 8.831 3.293 1.00 0.00 C ATOM 364 CG LYS A 21 8.032 9.872 4.198 1.00 0.00 C ATOM 365 CD LYS A 21 6.988 10.598 5.032 1.00 0.00 C ATOM 366 CE LYS A 21 6.450 9.710 6.142 1.00 0.00 C ATOM 367 NZ LYS A 21 7.121 9.979 7.444 1.00 0.00 N ATOM 0 H LYS A 21 5.306 7.913 2.361 1.00 0.00 H new ATOM 0 HA LYS A 21 6.428 10.451 2.261 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.652 8.273 3.862 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.158 8.118 2.980 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.755 9.390 4.857 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.583 10.593 3.594 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.426 11.498 5.464 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.167 10.919 4.391 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.377 9.870 6.247 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.591 8.664 5.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.725 9.353 8.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.142 9.802 7.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.965 10.970 7.717 1.00 0.00 H new ATOM 381 N ARG A 22 7.766 8.338 0.147 1.00 0.00 N ATOM 382 CA ARG A 22 8.664 8.228 -0.995 1.00 0.00 C ATOM 383 C ARG A 22 8.348 9.296 -2.039 1.00 0.00 C ATOM 384 O ARG A 22 9.202 9.655 -2.849 1.00 0.00 O ATOM 385 CB ARG A 22 8.563 6.836 -1.621 1.00 0.00 C ATOM 386 CG ARG A 22 9.382 5.781 -0.895 1.00 0.00 C ATOM 387 CD ARG A 22 8.522 4.964 0.056 1.00 0.00 C ATOM 388 NE ARG A 22 9.322 4.281 1.069 1.00 0.00 N ATOM 389 CZ ARG A 22 9.988 3.150 0.849 1.00 0.00 C ATOM 390 NH1 ARG A 22 9.954 2.573 -0.346 1.00 0.00 N ATOM 391 NH2 ARG A 22 10.692 2.595 1.826 1.00 0.00 N ATOM 0 H ARG A 22 7.196 7.509 0.317 1.00 0.00 H new ATOM 0 HA ARG A 22 9.683 8.383 -0.641 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.518 6.527 -1.633 1.00 0.00 H new ATOM 0 HB3 ARG A 22 8.892 6.889 -2.659 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.851 5.119 -1.623 1.00 0.00 H new ATOM 0 HG3 ARG A 22 10.186 6.263 -0.338 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.800 5.618 0.545 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.952 4.229 -0.512 1.00 0.00 H new ATOM 0 HE ARG A 22 9.373 4.695 2.000 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.415 2.996 -1.102 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.467 1.706 -0.509 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.723 3.035 2.746 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.203 1.728 1.658 1.00 0.00 H new ATOM 405 N GLN A 23 7.117 9.803 -2.014 1.00 0.00 N ATOM 406 CA GLN A 23 6.694 10.830 -2.959 1.00 0.00 C ATOM 407 C GLN A 23 7.019 12.226 -2.430 1.00 0.00 C ATOM 408 O GLN A 23 6.170 13.119 -2.442 1.00 0.00 O ATOM 409 CB GLN A 23 5.193 10.715 -3.235 1.00 0.00 C ATOM 410 CG GLN A 23 4.706 9.283 -3.382 1.00 0.00 C ATOM 411 CD GLN A 23 3.193 9.178 -3.357 1.00 0.00 C ATOM 412 OE1 GLN A 23 2.577 8.704 -4.311 1.00 0.00 O ATOM 413 NE2 GLN A 23 2.586 9.622 -2.262 1.00 0.00 N ATOM 0 H GLN A 23 6.397 9.519 -1.350 1.00 0.00 H new ATOM 0 HA GLN A 23 7.240 10.676 -3.890 1.00 0.00 H new ATOM 0 HB2 GLN A 23 4.646 11.194 -2.423 1.00 0.00 H new ATOM 0 HB3 GLN A 23 4.957 11.265 -4.146 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.080 8.870 -4.319 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.122 8.677 -2.577 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.136 10.007 -1.495 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.570 9.577 -2.189 1.00 0.00 H new ATOM 422 N THR A 24 8.252 12.410 -1.967 1.00 0.00 N ATOM 423 CA THR A 24 8.684 13.696 -1.435 1.00 0.00 C ATOM 424 C THR A 24 9.651 14.383 -2.394 1.00 0.00 C ATOM 425 O THR A 24 9.359 15.457 -2.922 1.00 0.00 O ATOM 426 CB THR A 24 9.350 13.510 -0.071 1.00 0.00 C ATOM 427 OG1 THR A 24 10.268 12.433 -0.103 1.00 0.00 O ATOM 428 CG2 THR A 24 8.362 13.238 1.044 1.00 0.00 C ATOM 0 H THR A 24 8.969 11.684 -1.950 1.00 0.00 H new ATOM 0 HA THR A 24 7.803 14.327 -1.319 1.00 0.00 H new ATOM 0 HB THR A 24 9.856 14.453 0.134 1.00 0.00 H new ATOM 0 HG1 THR A 24 9.801 11.599 0.114 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.899 13.116 1.984 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.669 14.075 1.128 1.00 0.00 H new ATOM 0 HG23 THR A 24 7.806 12.327 0.823 1.00 0.00 H new ATOM 436 N SER A 25 10.801 13.757 -2.616 1.00 0.00 N ATOM 437 CA SER A 25 11.812 14.308 -3.513 1.00 0.00 C ATOM 438 C SER A 25 12.998 13.359 -3.646 1.00 0.00 C ATOM 439 O SER A 25 13.694 13.078 -2.671 1.00 0.00 O ATOM 440 CB SER A 25 12.288 15.670 -3.003 1.00 0.00 C ATOM 441 OG SER A 25 12.863 16.434 -4.049 1.00 0.00 O ATOM 0 H SER A 25 11.057 12.868 -2.188 1.00 0.00 H new ATOM 0 HA SER A 25 11.359 14.434 -4.497 1.00 0.00 H new ATOM 0 HB2 SER A 25 11.448 16.214 -2.571 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.019 15.528 -2.207 1.00 0.00 H new ATOM 0 HG SER A 25 13.158 17.300 -3.698 1.00 0.00 H new ATOM 447 N GLY A 26 13.221 12.865 -4.860 1.00 0.00 N ATOM 448 CA GLY A 26 14.324 11.953 -5.098 1.00 0.00 C ATOM 449 C GLY A 26 13.998 10.910 -6.149 1.00 0.00 C ATOM 450 O GLY A 26 14.889 10.411 -6.836 1.00 0.00 O ATOM 0 H GLY A 26 12.658 13.080 -5.683 1.00 0.00 H new ATOM 0 HA2 GLY A 26 15.199 12.521 -5.413 1.00 0.00 H new ATOM 0 HA3 GLY A 26 14.587 11.454 -4.165 1.00 0.00 H new ATOM 454 N GLY A 27 12.716 10.578 -6.274 1.00 0.00 N ATOM 455 CA GLY A 27 12.297 9.590 -7.250 1.00 0.00 C ATOM 456 C GLY A 27 11.740 8.335 -6.603 1.00 0.00 C ATOM 457 O GLY A 27 12.469 7.362 -6.405 1.00 0.00 O ATOM 0 H GLY A 27 11.961 10.976 -5.716 1.00 0.00 H new ATOM 0 HA2 GLY A 27 11.540 10.026 -7.902 1.00 0.00 H new ATOM 0 HA3 GLY A 27 13.145 9.324 -7.881 1.00 0.00 H new ATOM 461 N PRO A 28 10.441 8.326 -6.260 1.00 0.00 N ATOM 462 CA PRO A 28 9.799 7.168 -5.630 1.00 0.00 C ATOM 463 C PRO A 28 9.653 5.992 -6.590 1.00 0.00 C ATOM 464 O PRO A 28 9.964 4.853 -6.243 1.00 0.00 O ATOM 465 CB PRO A 28 8.423 7.700 -5.224 1.00 0.00 C ATOM 466 CG PRO A 28 8.159 8.826 -6.164 1.00 0.00 C ATOM 467 CD PRO A 28 9.498 9.442 -6.459 1.00 0.00 C ATOM 0 HA PRO A 28 10.385 6.783 -4.795 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.659 6.927 -5.308 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.420 8.040 -4.188 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.684 8.468 -7.078 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.483 9.556 -5.718 1.00 0.00 H new ATOM 0 HD2 PRO A 28 9.546 9.831 -7.476 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.714 10.274 -5.789 1.00 0.00 H new ATOM 475 N VAL A 29 9.179 6.277 -7.797 1.00 0.00 N ATOM 476 CA VAL A 29 8.992 5.244 -8.809 1.00 0.00 C ATOM 477 C VAL A 29 9.010 5.840 -10.212 1.00 0.00 C ATOM 478 O VAL A 29 8.355 5.330 -11.122 1.00 0.00 O ATOM 479 CB VAL A 29 7.667 4.487 -8.601 1.00 0.00 C ATOM 480 CG1 VAL A 29 7.692 3.713 -7.292 1.00 0.00 C ATOM 481 CG2 VAL A 29 6.490 5.452 -8.635 1.00 0.00 C ATOM 0 H VAL A 29 8.917 7.215 -8.099 1.00 0.00 H new ATOM 0 HA VAL A 29 9.821 4.544 -8.704 1.00 0.00 H new ATOM 0 HB VAL A 29 7.547 3.773 -9.416 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.747 3.185 -7.163 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.510 2.993 -7.311 1.00 0.00 H new ATOM 0 HG13 VAL A 29 7.837 4.405 -6.463 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.562 4.900 -8.486 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.603 6.192 -7.842 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.461 5.957 -9.601 1.00 0.00 H new ATOM 491 N ASP A 30 9.762 6.922 -10.381 1.00 0.00 N ATOM 492 CA ASP A 30 9.865 7.589 -11.675 1.00 0.00 C ATOM 493 C ASP A 30 8.492 8.038 -12.168 1.00 0.00 C ATOM 494 O ASP A 30 8.260 8.149 -13.371 1.00 0.00 O ATOM 495 CB ASP A 30 10.508 6.657 -12.702 1.00 0.00 C ATOM 496 CG ASP A 30 11.826 6.084 -12.218 1.00 0.00 C ATOM 497 OD1 ASP A 30 12.863 6.761 -12.384 1.00 0.00 O ATOM 498 OD2 ASP A 30 11.821 4.960 -11.674 1.00 0.00 O ATOM 0 H ASP A 30 10.310 7.357 -9.638 1.00 0.00 H new ATOM 0 HA ASP A 30 10.493 8.472 -11.551 1.00 0.00 H new ATOM 0 HB2 ASP A 30 9.821 5.841 -12.928 1.00 0.00 H new ATOM 0 HB3 ASP A 30 10.672 7.203 -13.631 1.00 0.00 H new ATOM 503 N ALA A 31 7.586 8.295 -11.230 1.00 0.00 N ATOM 504 CA ALA A 31 6.236 8.731 -11.569 1.00 0.00 C ATOM 505 C ALA A 31 5.983 10.161 -11.102 1.00 0.00 C ATOM 506 O ALA A 31 5.174 10.881 -11.689 1.00 0.00 O ATOM 507 CB ALA A 31 5.210 7.787 -10.961 1.00 0.00 C ATOM 0 H ALA A 31 7.762 8.209 -10.229 1.00 0.00 H new ATOM 0 HA ALA A 31 6.138 8.710 -12.654 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.207 8.124 -11.221 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.367 6.780 -11.349 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.320 7.780 -9.877 1.00 0.00 H new ATOM 513 N GLY A 32 6.676 10.567 -10.043 1.00 0.00 N ATOM 514 CA GLY A 32 6.506 11.909 -9.517 1.00 0.00 C ATOM 515 C GLY A 32 5.458 11.969 -8.421 1.00 0.00 C ATOM 516 O GLY A 32 4.692 11.023 -8.244 1.00 0.00 O ATOM 0 H GLY A 32 7.352 9.991 -9.540 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.458 12.267 -9.126 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.221 12.581 -10.327 1.00 0.00 H new ATOM 520 N PRO A 33 5.398 13.077 -7.663 1.00 0.00 N ATOM 521 CA PRO A 33 4.426 13.237 -6.577 1.00 0.00 C ATOM 522 C PRO A 33 3.010 13.463 -7.093 1.00 0.00 C ATOM 523 O PRO A 33 2.389 14.488 -6.813 1.00 0.00 O ATOM 524 CB PRO A 33 4.932 14.472 -5.831 1.00 0.00 C ATOM 525 CG PRO A 33 5.663 15.261 -6.862 1.00 0.00 C ATOM 526 CD PRO A 33 6.275 14.256 -7.800 1.00 0.00 C ATOM 0 HA PRO A 33 4.358 12.345 -5.954 1.00 0.00 H new ATOM 0 HB2 PRO A 33 4.107 15.044 -5.406 1.00 0.00 H new ATOM 0 HB3 PRO A 33 5.587 14.195 -5.005 1.00 0.00 H new ATOM 0 HG2 PRO A 33 4.986 15.929 -7.394 1.00 0.00 H new ATOM 0 HG3 PRO A 33 6.431 15.884 -6.404 1.00 0.00 H new ATOM 0 HD2 PRO A 33 6.295 14.624 -8.826 1.00 0.00 H new ATOM 0 HD3 PRO A 33 7.304 14.025 -7.525 1.00 0.00 H new ATOM 534 N GLU A 34 2.502 12.489 -7.837 1.00 0.00 N ATOM 535 CA GLU A 34 1.156 12.564 -8.380 1.00 0.00 C ATOM 536 C GLU A 34 0.797 11.266 -9.088 1.00 0.00 C ATOM 537 O GLU A 34 0.770 11.190 -10.316 1.00 0.00 O ATOM 538 CB GLU A 34 1.019 13.750 -9.333 1.00 0.00 C ATOM 539 CG GLU A 34 2.010 13.725 -10.485 1.00 0.00 C ATOM 540 CD GLU A 34 1.381 14.121 -11.806 1.00 0.00 C ATOM 541 OE1 GLU A 34 0.324 13.553 -12.154 1.00 0.00 O ATOM 542 OE2 GLU A 34 1.944 14.999 -12.493 1.00 0.00 O ATOM 0 H GLU A 34 3.006 11.635 -8.078 1.00 0.00 H new ATOM 0 HA GLU A 34 0.462 12.712 -7.553 1.00 0.00 H new ATOM 0 HB2 GLU A 34 0.007 13.766 -9.736 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.152 14.674 -8.771 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.836 14.401 -10.263 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.432 12.724 -10.574 1.00 0.00 H new ATOM 549 N TYR A 35 0.548 10.243 -8.287 1.00 0.00 N ATOM 550 CA TYR A 35 0.215 8.917 -8.787 1.00 0.00 C ATOM 551 C TYR A 35 -0.167 8.007 -7.621 1.00 0.00 C ATOM 552 O TYR A 35 0.071 6.802 -7.663 1.00 0.00 O ATOM 553 CB TYR A 35 1.430 8.329 -9.488 1.00 0.00 C ATOM 554 CG TYR A 35 2.491 7.982 -8.488 1.00 0.00 C ATOM 555 CD1 TYR A 35 2.998 8.963 -7.660 1.00 0.00 C ATOM 556 CD2 TYR A 35 2.937 6.684 -8.326 1.00 0.00 C ATOM 557 CE1 TYR A 35 3.925 8.674 -6.696 1.00 0.00 C ATOM 558 CE2 TYR A 35 3.875 6.376 -7.367 1.00 0.00 C ATOM 559 CZ TYR A 35 4.369 7.374 -6.548 1.00 0.00 C ATOM 560 OH TYR A 35 5.302 7.072 -5.582 1.00 0.00 O ATOM 0 H TYR A 35 0.571 10.308 -7.269 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.621 8.994 -9.482 1.00 0.00 H new ATOM 0 HB2 TYR A 35 1.141 7.438 -10.045 1.00 0.00 H new ATOM 0 HB3 TYR A 35 1.822 9.044 -10.211 1.00 0.00 H new ATOM 0 HD1 TYR A 35 2.656 9.981 -7.776 1.00 0.00 H new ATOM 0 HD2 TYR A 35 2.545 5.902 -8.959 1.00 0.00 H new ATOM 0 HE1 TYR A 35 4.307 9.456 -6.056 1.00 0.00 H new ATOM 0 HE2 TYR A 35 4.223 5.360 -7.255 1.00 0.00 H new ATOM 0 HH TYR A 35 5.505 6.114 -5.611 1.00 0.00 H new ATOM 570 N GLN A 36 -0.739 8.594 -6.572 1.00 0.00 N ATOM 571 CA GLN A 36 -1.137 7.841 -5.380 1.00 0.00 C ATOM 572 C GLN A 36 -1.875 6.552 -5.739 1.00 0.00 C ATOM 573 O GLN A 36 -2.000 5.647 -4.915 1.00 0.00 O ATOM 574 CB GLN A 36 -2.021 8.709 -4.482 1.00 0.00 C ATOM 575 CG GLN A 36 -1.407 10.058 -4.144 1.00 0.00 C ATOM 576 CD GLN A 36 -1.044 10.185 -2.676 1.00 0.00 C ATOM 577 OE1 GLN A 36 -1.564 9.455 -1.831 1.00 0.00 O ATOM 578 NE2 GLN A 36 -0.148 11.115 -2.366 1.00 0.00 N ATOM 0 H GLN A 36 -0.939 9.593 -6.521 1.00 0.00 H new ATOM 0 HA GLN A 36 -0.227 7.567 -4.847 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -2.980 8.869 -4.976 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -2.225 8.170 -3.557 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -0.513 10.208 -4.749 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -2.108 10.849 -4.410 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.257 11.697 -3.099 1.00 0.00 H new ATOM 0 HE22 GLN A 36 0.135 11.247 -1.395 1.00 0.00 H new ATOM 587 N GLN A 37 -2.358 6.473 -6.973 1.00 0.00 N ATOM 588 CA GLN A 37 -3.078 5.292 -7.438 1.00 0.00 C ATOM 589 C GLN A 37 -2.113 4.260 -8.012 1.00 0.00 C ATOM 590 O GLN A 37 -2.374 3.058 -7.961 1.00 0.00 O ATOM 591 CB GLN A 37 -4.119 5.680 -8.490 1.00 0.00 C ATOM 592 CG GLN A 37 -3.522 6.326 -9.729 1.00 0.00 C ATOM 593 CD GLN A 37 -4.175 5.844 -11.010 1.00 0.00 C ATOM 594 OE1 GLN A 37 -3.498 5.581 -12.004 1.00 0.00 O ATOM 595 NE2 GLN A 37 -5.497 5.726 -10.991 1.00 0.00 N ATOM 0 H GLN A 37 -2.265 7.212 -7.670 1.00 0.00 H new ATOM 0 HA GLN A 37 -3.589 4.849 -6.583 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -4.673 4.789 -8.786 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -4.837 6.367 -8.042 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.628 7.408 -9.657 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.454 6.112 -9.767 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.017 5.955 -10.144 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.992 5.406 -11.823 1.00 0.00 H new ATOM 604 N ASP A 38 -0.993 4.736 -8.543 1.00 0.00 N ATOM 605 CA ASP A 38 0.017 3.856 -9.106 1.00 0.00 C ATOM 606 C ASP A 38 0.946 3.351 -8.006 1.00 0.00 C ATOM 607 O ASP A 38 1.626 2.337 -8.165 1.00 0.00 O ATOM 608 CB ASP A 38 0.815 4.590 -10.185 1.00 0.00 C ATOM 609 CG ASP A 38 0.472 4.113 -11.583 1.00 0.00 C ATOM 610 OD1 ASP A 38 0.236 2.898 -11.755 1.00 0.00 O ATOM 611 OD2 ASP A 38 0.441 4.954 -12.506 1.00 0.00 O ATOM 0 H ASP A 38 -0.764 5.729 -8.594 1.00 0.00 H new ATOM 0 HA ASP A 38 -0.478 2.999 -9.564 1.00 0.00 H new ATOM 0 HB2 ASP A 38 0.621 5.660 -10.111 1.00 0.00 H new ATOM 0 HB3 ASP A 38 1.881 4.446 -10.006 1.00 0.00 H new ATOM 616 N LEU A 39 0.957 4.065 -6.882 1.00 0.00 N ATOM 617 CA LEU A 39 1.782 3.695 -5.742 1.00 0.00 C ATOM 618 C LEU A 39 1.153 2.523 -4.998 1.00 0.00 C ATOM 619 O LEU A 39 1.855 1.651 -4.487 1.00 0.00 O ATOM 620 CB LEU A 39 1.945 4.893 -4.802 1.00 0.00 C ATOM 621 CG LEU A 39 2.671 4.601 -3.489 1.00 0.00 C ATOM 622 CD1 LEU A 39 3.321 5.865 -2.950 1.00 0.00 C ATOM 623 CD2 LEU A 39 1.706 4.019 -2.467 1.00 0.00 C ATOM 0 H LEU A 39 0.399 4.907 -6.740 1.00 0.00 H new ATOM 0 HA LEU A 39 2.766 3.394 -6.101 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.487 5.677 -5.331 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.956 5.289 -4.571 1.00 0.00 H new ATOM 0 HG LEU A 39 3.453 3.867 -3.681 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.834 5.640 -2.015 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.040 6.242 -3.677 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.555 6.620 -2.772 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.239 3.817 -1.538 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.903 4.732 -2.277 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.284 3.091 -2.853 1.00 0.00 H new ATOM 635 N ASP A 40 -0.177 2.502 -4.956 1.00 0.00 N ATOM 636 CA ASP A 40 -0.899 1.427 -4.290 1.00 0.00 C ATOM 637 C ASP A 40 -0.679 0.103 -5.022 1.00 0.00 C ATOM 638 O ASP A 40 -0.907 -0.972 -4.467 1.00 0.00 O ATOM 639 CB ASP A 40 -2.394 1.747 -4.226 1.00 0.00 C ATOM 640 CG ASP A 40 -3.109 0.956 -3.148 1.00 0.00 C ATOM 641 OD1 ASP A 40 -3.163 -0.287 -3.259 1.00 0.00 O ATOM 642 OD2 ASP A 40 -3.616 1.580 -2.192 1.00 0.00 O ATOM 0 H ASP A 40 -0.773 3.216 -5.375 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.516 1.335 -3.274 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -2.527 2.813 -4.039 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -2.850 1.533 -5.193 1.00 0.00 H new ATOM 647 N ARG A 41 -0.225 0.190 -6.271 1.00 0.00 N ATOM 648 CA ARG A 41 0.039 -0.999 -7.070 1.00 0.00 C ATOM 649 C ARG A 41 1.218 -1.770 -6.483 1.00 0.00 C ATOM 650 O ARG A 41 1.233 -3.000 -6.488 1.00 0.00 O ATOM 651 CB ARG A 41 0.323 -0.604 -8.523 1.00 0.00 C ATOM 652 CG ARG A 41 0.946 -1.714 -9.357 1.00 0.00 C ATOM 653 CD ARG A 41 2.410 -1.428 -9.655 1.00 0.00 C ATOM 654 NE ARG A 41 2.801 -1.899 -10.981 1.00 0.00 N ATOM 655 CZ ARG A 41 4.065 -2.067 -11.365 1.00 0.00 C ATOM 656 NH1 ARG A 41 5.061 -1.805 -10.527 1.00 0.00 N ATOM 657 NH2 ARG A 41 4.334 -2.499 -12.589 1.00 0.00 N ATOM 0 H ARG A 41 -0.033 1.071 -6.748 1.00 0.00 H new ATOM 0 HA ARG A 41 -0.840 -1.643 -7.053 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -0.610 -0.291 -8.992 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.989 0.259 -8.530 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.859 -2.662 -8.827 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.397 -1.821 -10.292 1.00 0.00 H new ATOM 0 HD2 ARG A 41 2.592 -0.356 -9.583 1.00 0.00 H new ATOM 0 HD3 ARG A 41 3.034 -1.908 -8.901 1.00 0.00 H new ATOM 0 HE ARG A 41 2.063 -2.112 -11.652 1.00 0.00 H new ATOM 0 HH11 ARG A 41 4.860 -1.473 -9.584 1.00 0.00 H new ATOM 0 HH12 ARG A 41 6.027 -1.936 -10.827 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.573 -2.703 -13.237 1.00 0.00 H new ATOM 0 HH22 ARG A 41 5.302 -2.628 -12.883 1.00 0.00 H new ATOM 671 N GLU A 42 2.199 -1.034 -5.968 1.00 0.00 N ATOM 672 CA GLU A 42 3.375 -1.647 -5.365 1.00 0.00 C ATOM 673 C GLU A 42 3.001 -2.330 -4.058 1.00 0.00 C ATOM 674 O GLU A 42 3.335 -3.495 -3.837 1.00 0.00 O ATOM 675 CB GLU A 42 4.460 -0.594 -5.117 1.00 0.00 C ATOM 676 CG GLU A 42 5.670 -1.127 -4.363 1.00 0.00 C ATOM 677 CD GLU A 42 6.507 -2.076 -5.198 1.00 0.00 C ATOM 678 OE1 GLU A 42 6.866 -1.705 -6.336 1.00 0.00 O ATOM 679 OE2 GLU A 42 6.804 -3.188 -4.715 1.00 0.00 O ATOM 0 H GLU A 42 2.202 -0.014 -5.957 1.00 0.00 H new ATOM 0 HA GLU A 42 3.767 -2.395 -6.054 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.789 -0.191 -6.075 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.028 0.234 -4.555 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.290 -0.290 -4.040 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.334 -1.641 -3.462 1.00 0.00 H new ATOM 686 N LEU A 43 2.292 -1.606 -3.197 1.00 0.00 N ATOM 687 CA LEU A 43 1.862 -2.158 -1.923 1.00 0.00 C ATOM 688 C LEU A 43 0.915 -3.321 -2.168 1.00 0.00 C ATOM 689 O LEU A 43 0.911 -4.302 -1.428 1.00 0.00 O ATOM 690 CB LEU A 43 1.185 -1.085 -1.063 1.00 0.00 C ATOM 691 CG LEU A 43 -0.102 -0.491 -1.636 1.00 0.00 C ATOM 692 CD1 LEU A 43 -1.264 -1.464 -1.499 1.00 0.00 C ATOM 693 CD2 LEU A 43 -0.422 0.826 -0.942 1.00 0.00 C ATOM 0 H LEU A 43 2.006 -0.641 -3.360 1.00 0.00 H new ATOM 0 HA LEU A 43 2.737 -2.516 -1.381 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.962 -1.515 -0.087 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.896 -0.275 -0.899 1.00 0.00 H new ATOM 0 HG LEU A 43 0.050 -0.303 -2.699 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.166 -1.015 -1.915 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -1.035 -2.383 -2.038 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.425 -1.692 -0.445 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.340 1.242 -1.357 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.552 0.652 0.126 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.397 1.528 -1.098 1.00 0.00 H new ATOM 705 N PHE A 44 0.132 -3.211 -3.233 1.00 0.00 N ATOM 706 CA PHE A 44 -0.805 -4.257 -3.603 1.00 0.00 C ATOM 707 C PHE A 44 -0.056 -5.571 -3.826 1.00 0.00 C ATOM 708 O PHE A 44 -0.618 -6.654 -3.665 1.00 0.00 O ATOM 709 CB PHE A 44 -1.574 -3.844 -4.864 1.00 0.00 C ATOM 710 CG PHE A 44 -2.137 -4.995 -5.648 1.00 0.00 C ATOM 711 CD1 PHE A 44 -2.899 -5.968 -5.025 1.00 0.00 C ATOM 712 CD2 PHE A 44 -1.899 -5.100 -7.008 1.00 0.00 C ATOM 713 CE1 PHE A 44 -3.417 -7.028 -5.746 1.00 0.00 C ATOM 714 CE2 PHE A 44 -2.412 -6.156 -7.734 1.00 0.00 C ATOM 715 CZ PHE A 44 -3.172 -7.122 -7.104 1.00 0.00 C ATOM 0 H PHE A 44 0.129 -2.404 -3.856 1.00 0.00 H new ATOM 0 HA PHE A 44 -1.522 -4.404 -2.796 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.390 -3.181 -4.577 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -0.909 -3.270 -5.510 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.091 -5.899 -3.964 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.306 -4.348 -7.506 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -4.012 -7.781 -5.250 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.219 -6.227 -8.794 1.00 0.00 H new ATOM 0 HZ PHE A 44 -3.574 -7.949 -7.671 1.00 0.00 H new ATOM 725 N LYS A 45 1.220 -5.461 -4.189 1.00 0.00 N ATOM 726 CA LYS A 45 2.051 -6.633 -4.424 1.00 0.00 C ATOM 727 C LYS A 45 2.348 -7.365 -3.116 1.00 0.00 C ATOM 728 O LYS A 45 2.834 -8.495 -3.127 1.00 0.00 O ATOM 729 CB LYS A 45 3.360 -6.228 -5.106 1.00 0.00 C ATOM 730 CG LYS A 45 3.157 -5.458 -6.401 1.00 0.00 C ATOM 731 CD LYS A 45 4.218 -5.811 -7.432 1.00 0.00 C ATOM 732 CE LYS A 45 5.598 -5.353 -6.989 1.00 0.00 C ATOM 733 NZ LYS A 45 6.182 -6.260 -5.964 1.00 0.00 N ATOM 0 H LYS A 45 1.698 -4.571 -4.326 1.00 0.00 H new ATOM 0 HA LYS A 45 1.502 -7.310 -5.079 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.945 -5.618 -4.418 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.945 -7.124 -5.313 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.169 -5.677 -6.805 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.188 -4.388 -6.198 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.226 -6.889 -7.594 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.968 -5.347 -8.386 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.260 -5.308 -7.854 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.533 -4.343 -6.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.218 -6.271 -6.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.925 -5.922 -5.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.812 -7.222 -6.101 1.00 0.00 H new ATOM 747 N LEU A 46 2.044 -6.727 -1.987 1.00 0.00 N ATOM 748 CA LEU A 46 2.269 -7.341 -0.697 1.00 0.00 C ATOM 749 C LEU A 46 1.134 -8.310 -0.391 1.00 0.00 C ATOM 750 O LEU A 46 1.365 -9.446 0.008 1.00 0.00 O ATOM 751 CB LEU A 46 2.397 -6.271 0.397 1.00 0.00 C ATOM 752 CG LEU A 46 1.085 -5.667 0.910 1.00 0.00 C ATOM 753 CD1 LEU A 46 0.561 -6.450 2.103 1.00 0.00 C ATOM 754 CD2 LEU A 46 1.287 -4.205 1.280 1.00 0.00 C ATOM 0 H LEU A 46 1.643 -5.790 -1.948 1.00 0.00 H new ATOM 0 HA LEU A 46 3.206 -7.897 -0.721 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.927 -6.708 1.243 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.020 -5.462 0.014 1.00 0.00 H new ATOM 0 HG LEU A 46 0.344 -5.726 0.113 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.371 -6.004 2.450 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.380 -7.484 1.809 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.297 -6.425 2.906 1.00 0.00 H new ATOM 0 HD21 LEU A 46 0.347 -3.788 1.643 1.00 0.00 H new ATOM 0 HD22 LEU A 46 2.043 -4.129 2.061 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.615 -3.649 0.402 1.00 0.00 H new ATOM 766 N LYS A 47 -0.098 -7.867 -0.609 1.00 0.00 N ATOM 767 CA LYS A 47 -1.258 -8.714 -0.370 1.00 0.00 C ATOM 768 C LYS A 47 -1.112 -10.047 -1.100 1.00 0.00 C ATOM 769 O LYS A 47 -1.628 -11.071 -0.651 1.00 0.00 O ATOM 770 CB LYS A 47 -2.537 -8.009 -0.823 1.00 0.00 C ATOM 771 CG LYS A 47 -2.922 -6.826 0.048 1.00 0.00 C ATOM 772 CD LYS A 47 -2.443 -5.512 -0.549 1.00 0.00 C ATOM 773 CE LYS A 47 -3.595 -4.704 -1.123 1.00 0.00 C ATOM 774 NZ LYS A 47 -4.724 -4.584 -0.159 1.00 0.00 N ATOM 0 H LYS A 47 -0.318 -6.931 -0.949 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.322 -8.908 0.701 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.409 -7.667 -1.850 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.356 -8.728 -0.827 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.005 -6.799 0.167 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.495 -6.952 1.043 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.935 -4.927 0.218 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.713 -5.713 -1.333 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.241 -3.709 -1.393 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.949 -5.177 -2.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.285 -3.738 -0.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.328 -5.428 -0.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.348 -4.502 0.807 1.00 0.00 H new ATOM 788 N GLN A 48 -0.399 -10.027 -2.224 1.00 0.00 N ATOM 789 CA GLN A 48 -0.182 -11.237 -3.008 1.00 0.00 C ATOM 790 C GLN A 48 0.968 -12.054 -2.426 1.00 0.00 C ATOM 791 O GLN A 48 0.930 -13.284 -2.430 1.00 0.00 O ATOM 792 CB GLN A 48 0.088 -10.886 -4.477 1.00 0.00 C ATOM 793 CG GLN A 48 1.423 -10.203 -4.719 1.00 0.00 C ATOM 794 CD GLN A 48 1.892 -10.334 -6.154 1.00 0.00 C ATOM 795 OE1 GLN A 48 2.496 -11.337 -6.534 1.00 0.00 O ATOM 796 NE2 GLN A 48 1.614 -9.317 -6.961 1.00 0.00 N ATOM 0 H GLN A 48 0.036 -9.189 -2.610 1.00 0.00 H new ATOM 0 HA GLN A 48 -1.087 -11.843 -2.964 1.00 0.00 H new ATOM 0 HB2 GLN A 48 0.047 -11.799 -5.071 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -0.710 -10.236 -4.836 1.00 0.00 H new ATOM 0 HG2 GLN A 48 1.338 -9.147 -4.463 1.00 0.00 H new ATOM 0 HG3 GLN A 48 2.173 -10.633 -4.055 1.00 0.00 H new ATOM 0 HE21 GLN A 48 1.111 -8.505 -6.603 1.00 0.00 H new ATOM 0 HE22 GLN A 48 1.903 -9.348 -7.939 1.00 0.00 H new ATOM 805 N MET A 49 1.979 -11.364 -1.907 1.00 0.00 N ATOM 806 CA MET A 49 3.123 -12.034 -1.299 1.00 0.00 C ATOM 807 C MET A 49 2.753 -12.526 0.096 1.00 0.00 C ATOM 808 O MET A 49 3.289 -13.520 0.584 1.00 0.00 O ATOM 809 CB MET A 49 4.337 -11.093 -1.244 1.00 0.00 C ATOM 810 CG MET A 49 4.424 -10.247 0.018 1.00 0.00 C ATOM 811 SD MET A 49 5.912 -9.228 0.071 1.00 0.00 S ATOM 812 CE MET A 49 5.615 -8.121 -1.306 1.00 0.00 C ATOM 0 H MET A 49 2.029 -10.345 -1.895 1.00 0.00 H new ATOM 0 HA MET A 49 3.395 -12.894 -1.912 1.00 0.00 H new ATOM 0 HB2 MET A 49 5.246 -11.688 -1.330 1.00 0.00 H new ATOM 0 HB3 MET A 49 4.306 -10.430 -2.109 1.00 0.00 H new ATOM 0 HG2 MET A 49 3.546 -9.604 0.081 1.00 0.00 H new ATOM 0 HG3 MET A 49 4.404 -10.900 0.891 1.00 0.00 H new ATOM 0 HE1 MET A 49 6.549 -7.947 -1.841 1.00 0.00 H new ATOM 0 HE2 MET A 49 4.888 -8.569 -1.983 1.00 0.00 H new ATOM 0 HE3 MET A 49 5.228 -7.173 -0.933 1.00 0.00 H new ATOM 822 N TYR A 50 1.819 -11.818 0.723 1.00 0.00 N ATOM 823 CA TYR A 50 1.350 -12.168 2.053 1.00 0.00 C ATOM 824 C TYR A 50 0.624 -13.505 2.022 1.00 0.00 C ATOM 825 O TYR A 50 0.680 -14.278 2.978 1.00 0.00 O ATOM 826 CB TYR A 50 0.417 -11.077 2.582 1.00 0.00 C ATOM 827 CG TYR A 50 1.137 -9.925 3.249 1.00 0.00 C ATOM 828 CD1 TYR A 50 2.135 -9.217 2.587 1.00 0.00 C ATOM 829 CD2 TYR A 50 0.814 -9.543 4.543 1.00 0.00 C ATOM 830 CE1 TYR A 50 2.790 -8.170 3.198 1.00 0.00 C ATOM 831 CE2 TYR A 50 1.465 -8.493 5.160 1.00 0.00 C ATOM 832 CZ TYR A 50 2.452 -7.811 4.486 1.00 0.00 C ATOM 833 OH TYR A 50 3.101 -6.764 5.100 1.00 0.00 O ATOM 0 H TYR A 50 1.371 -10.993 0.325 1.00 0.00 H new ATOM 0 HA TYR A 50 2.210 -12.253 2.717 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -0.179 -10.690 1.756 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -0.277 -11.521 3.296 1.00 0.00 H new ATOM 0 HD1 TYR A 50 2.401 -9.493 1.577 1.00 0.00 H new ATOM 0 HD2 TYR A 50 0.041 -10.076 5.077 1.00 0.00 H new ATOM 0 HE1 TYR A 50 3.565 -7.633 2.671 1.00 0.00 H new ATOM 0 HE2 TYR A 50 1.201 -8.208 6.168 1.00 0.00 H new ATOM 0 HH TYR A 50 2.596 -6.486 5.893 1.00 0.00 H new ATOM 843 N GLY A 51 -0.053 -13.776 0.908 1.00 0.00 N ATOM 844 CA GLY A 51 -0.774 -15.025 0.768 1.00 0.00 C ATOM 845 C GLY A 51 0.139 -16.229 0.884 1.00 0.00 C ATOM 846 O GLY A 51 -0.286 -17.303 1.306 1.00 0.00 O ATOM 0 H GLY A 51 -0.113 -13.153 0.103 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.548 -15.083 1.533 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -1.278 -15.045 -0.198 1.00 0.00 H new ATOM 850 N LYS A 52 1.403 -16.047 0.509 1.00 0.00 N ATOM 851 CA LYS A 52 2.381 -17.125 0.575 1.00 0.00 C ATOM 852 C LYS A 52 3.261 -16.995 1.817 1.00 0.00 C ATOM 853 O LYS A 52 4.330 -17.602 1.895 1.00 0.00 O ATOM 854 CB LYS A 52 3.253 -17.126 -0.682 1.00 0.00 C ATOM 855 CG LYS A 52 2.493 -17.482 -1.949 1.00 0.00 C ATOM 856 CD LYS A 52 2.103 -18.951 -1.972 1.00 0.00 C ATOM 857 CE LYS A 52 2.065 -19.495 -3.391 1.00 0.00 C ATOM 858 NZ LYS A 52 2.410 -20.942 -3.442 1.00 0.00 N ATOM 0 H LYS A 52 1.772 -15.164 0.157 1.00 0.00 H new ATOM 0 HA LYS A 52 1.838 -18.068 0.637 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.703 -16.141 -0.803 1.00 0.00 H new ATOM 0 HB3 LYS A 52 4.070 -17.835 -0.547 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.597 -16.866 -2.022 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.108 -17.254 -2.819 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.814 -19.527 -1.379 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.125 -19.076 -1.507 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.070 -19.344 -3.811 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.762 -18.934 -4.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.372 -21.273 -4.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 3.369 -21.084 -3.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.730 -21.481 -2.869 1.00 0.00 H new ATOM 872 N ALA A 53 2.809 -16.204 2.788 1.00 0.00 N ATOM 873 CA ALA A 53 3.562 -16.005 4.021 1.00 0.00 C ATOM 874 C ALA A 53 3.114 -16.987 5.102 1.00 0.00 C ATOM 875 O ALA A 53 3.723 -18.040 5.285 1.00 0.00 O ATOM 876 CB ALA A 53 3.413 -14.569 4.504 1.00 0.00 C ATOM 0 H ALA A 53 1.928 -15.693 2.744 1.00 0.00 H new ATOM 0 HA ALA A 53 4.615 -16.195 3.813 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.980 -14.434 5.425 1.00 0.00 H new ATOM 0 HB2 ALA A 53 3.791 -13.888 3.742 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.361 -14.355 4.691 1.00 0.00 H new ATOM 882 N ASP A 54 2.044 -16.637 5.815 1.00 0.00 N ATOM 883 CA ASP A 54 1.515 -17.490 6.876 1.00 0.00 C ATOM 884 C ASP A 54 0.410 -16.773 7.650 1.00 0.00 C ATOM 885 O ASP A 54 -0.774 -16.965 7.377 1.00 0.00 O ATOM 886 CB ASP A 54 2.635 -17.920 7.831 1.00 0.00 C ATOM 887 CG ASP A 54 3.071 -19.355 7.602 1.00 0.00 C ATOM 888 OD1 ASP A 54 2.189 -20.229 7.464 1.00 0.00 O ATOM 889 OD2 ASP A 54 4.294 -19.604 7.559 1.00 0.00 O ATOM 0 H ASP A 54 1.527 -15.769 5.676 1.00 0.00 H new ATOM 0 HA ASP A 54 1.090 -18.380 6.412 1.00 0.00 H new ATOM 0 HB2 ASP A 54 3.492 -17.258 7.703 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.295 -17.806 8.860 1.00 0.00 H new ATOM 894 N MET A 55 0.804 -15.945 8.614 1.00 0.00 N ATOM 895 CA MET A 55 -0.154 -15.199 9.425 1.00 0.00 C ATOM 896 C MET A 55 0.563 -14.352 10.473 1.00 0.00 C ATOM 897 O MET A 55 0.099 -14.224 11.606 1.00 0.00 O ATOM 898 CB MET A 55 -1.133 -16.157 10.110 1.00 0.00 C ATOM 899 CG MET A 55 -2.562 -15.640 10.150 1.00 0.00 C ATOM 900 SD MET A 55 -3.729 -16.870 10.765 1.00 0.00 S ATOM 901 CE MET A 55 -3.386 -18.241 9.665 1.00 0.00 C ATOM 0 H MET A 55 1.781 -15.774 8.853 1.00 0.00 H new ATOM 0 HA MET A 55 -0.710 -14.534 8.764 1.00 0.00 H new ATOM 0 HB2 MET A 55 -1.116 -17.114 9.589 1.00 0.00 H new ATOM 0 HB3 MET A 55 -0.794 -16.343 11.129 1.00 0.00 H new ATOM 0 HG2 MET A 55 -2.606 -14.754 10.784 1.00 0.00 H new ATOM 0 HG3 MET A 55 -2.860 -15.331 9.148 1.00 0.00 H new ATOM 0 HE1 MET A 55 -4.276 -18.863 9.570 1.00 0.00 H new ATOM 0 HE2 MET A 55 -3.104 -17.859 8.684 1.00 0.00 H new ATOM 0 HE3 MET A 55 -2.569 -18.837 10.071 1.00 0.00 H new ATOM 911 N ASN A 56 1.695 -13.773 10.085 1.00 0.00 N ATOM 912 CA ASN A 56 2.474 -12.937 10.991 1.00 0.00 C ATOM 913 C ASN A 56 3.173 -11.814 10.231 1.00 0.00 C ATOM 914 O ASN A 56 4.213 -11.315 10.660 1.00 0.00 O ATOM 915 CB ASN A 56 3.507 -13.784 11.738 1.00 0.00 C ATOM 916 CG ASN A 56 4.330 -14.647 10.803 1.00 0.00 C ATOM 917 OD1 ASN A 56 3.829 -15.617 10.233 1.00 0.00 O ATOM 918 ND2 ASN A 56 5.601 -14.300 10.642 1.00 0.00 N ATOM 0 H ASN A 56 2.093 -13.867 9.150 1.00 0.00 H new ATOM 0 HA ASN A 56 1.790 -12.491 11.712 1.00 0.00 H new ATOM 0 HB2 ASN A 56 4.171 -13.129 12.302 1.00 0.00 H new ATOM 0 HB3 ASN A 56 2.997 -14.420 12.461 1.00 0.00 H new ATOM 0 HD21 ASN A 56 6.204 -14.845 10.026 1.00 0.00 H new ATOM 0 HD22 ASN A 56 5.974 -13.488 11.134 1.00 0.00 H new ATOM 925 N THR A 57 2.596 -11.422 9.099 1.00 0.00 N ATOM 926 CA THR A 57 3.164 -10.358 8.279 1.00 0.00 C ATOM 927 C THR A 57 2.266 -9.124 8.288 1.00 0.00 C ATOM 928 O THR A 57 2.742 -7.996 8.171 1.00 0.00 O ATOM 929 CB THR A 57 3.369 -10.850 6.845 1.00 0.00 C ATOM 930 OG1 THR A 57 3.667 -9.769 5.978 1.00 0.00 O ATOM 931 CG2 THR A 57 2.163 -11.570 6.282 1.00 0.00 C ATOM 0 H THR A 57 1.735 -11.825 8.729 1.00 0.00 H new ATOM 0 HA THR A 57 4.130 -10.080 8.702 1.00 0.00 H new ATOM 0 HB THR A 57 4.201 -11.552 6.899 1.00 0.00 H new ATOM 0 HG1 THR A 57 2.893 -9.585 5.406 1.00 0.00 H new ATOM 0 HG21 THR A 57 2.375 -11.893 5.263 1.00 0.00 H new ATOM 0 HG22 THR A 57 1.938 -12.440 6.899 1.00 0.00 H new ATOM 0 HG23 THR A 57 1.306 -10.897 6.279 1.00 0.00 H new ATOM 939 N PHE A 58 0.964 -9.348 8.433 1.00 0.00 N ATOM 940 CA PHE A 58 -0.006 -8.258 8.464 1.00 0.00 C ATOM 941 C PHE A 58 0.132 -7.418 9.734 1.00 0.00 C ATOM 942 O PHE A 58 0.045 -6.191 9.683 1.00 0.00 O ATOM 943 CB PHE A 58 -1.431 -8.810 8.368 1.00 0.00 C ATOM 944 CG PHE A 58 -1.703 -9.572 7.102 1.00 0.00 C ATOM 945 CD1 PHE A 58 -2.178 -8.921 5.975 1.00 0.00 C ATOM 946 CD2 PHE A 58 -1.489 -10.939 7.043 1.00 0.00 C ATOM 947 CE1 PHE A 58 -2.435 -9.622 4.811 1.00 0.00 C ATOM 948 CE2 PHE A 58 -1.743 -11.645 5.883 1.00 0.00 C ATOM 949 CZ PHE A 58 -2.217 -10.985 4.764 1.00 0.00 C ATOM 0 H PHE A 58 0.555 -10.277 8.531 1.00 0.00 H new ATOM 0 HA PHE A 58 0.196 -7.617 7.606 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.616 -9.463 9.221 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.137 -7.983 8.442 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -2.349 -7.855 6.006 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -1.119 -11.459 7.914 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -2.806 -9.104 3.939 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -1.572 -12.711 5.850 1.00 0.00 H new ATOM 0 HZ PHE A 58 -2.416 -11.534 3.856 1.00 0.00 H new ATOM 959 N PRO A 59 0.334 -8.064 10.895 1.00 0.00 N ATOM 960 CA PRO A 59 0.463 -7.377 12.177 1.00 0.00 C ATOM 961 C PRO A 59 1.884 -6.897 12.456 1.00 0.00 C ATOM 962 O PRO A 59 2.095 -5.999 13.271 1.00 0.00 O ATOM 963 CB PRO A 59 0.054 -8.451 13.202 1.00 0.00 C ATOM 964 CG PRO A 59 -0.197 -9.707 12.419 1.00 0.00 C ATOM 965 CD PRO A 59 0.434 -9.512 11.072 1.00 0.00 C ATOM 0 HA PRO A 59 -0.148 -6.475 12.208 1.00 0.00 H new ATOM 0 HB2 PRO A 59 0.841 -8.604 13.940 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -0.840 -8.148 13.747 1.00 0.00 H new ATOM 0 HG2 PRO A 59 0.233 -10.571 12.926 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.266 -9.894 12.321 1.00 0.00 H new ATOM 0 HD2 PRO A 59 1.469 -9.855 11.053 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -0.097 -10.056 10.291 1.00 0.00 H new ATOM 973 N ASN A 60 2.859 -7.507 11.790 1.00 0.00 N ATOM 974 CA ASN A 60 4.257 -7.141 11.990 1.00 0.00 C ATOM 975 C ASN A 60 4.830 -6.398 10.784 1.00 0.00 C ATOM 976 O ASN A 60 5.910 -5.814 10.869 1.00 0.00 O ATOM 977 CB ASN A 60 5.093 -8.391 12.270 1.00 0.00 C ATOM 978 CG ASN A 60 4.686 -9.082 13.556 1.00 0.00 C ATOM 979 OD1 ASN A 60 4.596 -8.453 14.611 1.00 0.00 O ATOM 980 ND2 ASN A 60 4.439 -10.384 13.476 1.00 0.00 N ATOM 0 H ASN A 60 2.709 -8.253 11.111 1.00 0.00 H new ATOM 0 HA ASN A 60 4.299 -6.470 12.848 1.00 0.00 H new ATOM 0 HB2 ASN A 60 4.990 -9.088 11.438 1.00 0.00 H new ATOM 0 HB3 ASN A 60 6.146 -8.115 12.326 1.00 0.00 H new ATOM 0 HD21 ASN A 60 4.162 -10.903 14.310 1.00 0.00 H new ATOM 0 HD22 ASN A 60 4.526 -10.866 12.581 1.00 0.00 H new ATOM 987 N PHE A 61 4.116 -6.427 9.660 1.00 0.00 N ATOM 988 CA PHE A 61 4.585 -5.758 8.453 1.00 0.00 C ATOM 989 C PHE A 61 5.912 -6.365 8.007 1.00 0.00 C ATOM 990 O PHE A 61 6.839 -5.658 7.612 1.00 0.00 O ATOM 991 CB PHE A 61 4.742 -4.253 8.705 1.00 0.00 C ATOM 992 CG PHE A 61 5.276 -3.481 7.527 1.00 0.00 C ATOM 993 CD1 PHE A 61 5.170 -3.982 6.237 1.00 0.00 C ATOM 994 CD2 PHE A 61 5.884 -2.251 7.714 1.00 0.00 C ATOM 995 CE1 PHE A 61 5.662 -3.268 5.161 1.00 0.00 C ATOM 996 CE2 PHE A 61 6.378 -1.534 6.642 1.00 0.00 C ATOM 997 CZ PHE A 61 6.267 -2.044 5.363 1.00 0.00 C ATOM 0 H PHE A 61 3.219 -6.903 9.562 1.00 0.00 H new ATOM 0 HA PHE A 61 3.849 -5.899 7.661 1.00 0.00 H new ATOM 0 HB2 PHE A 61 3.773 -3.840 8.986 1.00 0.00 H new ATOM 0 HB3 PHE A 61 5.410 -4.106 9.554 1.00 0.00 H new ATOM 0 HD1 PHE A 61 4.698 -4.939 6.072 1.00 0.00 H new ATOM 0 HD2 PHE A 61 5.973 -1.847 8.712 1.00 0.00 H new ATOM 0 HE1 PHE A 61 5.573 -3.668 4.162 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.850 -0.576 6.803 1.00 0.00 H new ATOM 0 HZ PHE A 61 6.653 -1.486 4.523 1.00 0.00 H new