USER MOD reduce.3.24.130724 H: found=0, std=0, add=507, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 509 hydrogens (10 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 4 GLN :FLIP amide:sc= -0.053 F(o=-0.63,f=-0.053) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.259 K(o=-0.26,f=-2.9!) USER MOD Single : A 16 ASN : amide:sc= -3.29! C(o=-3.3!,f=-5!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.405 X(o=-0.4,f=-0.68) USER MOD Single : A 21 GLN : amide:sc= -0.273 X(o=-0.27,f=-0.00039) USER MOD Single : A 25 GLN : amide:sc= -0.0296 X(o=-0.03,f=-0.1) USER MOD Single : A 28 HIS : no HD1:sc= -0.207 X(o=-0.21,f=0.025) USER MOD Single : B 3 GLN : amide:sc= -0.229 X(o=-0.23,f=-0.068) USER MOD Single : B 6 LYS NZ :NH3+ 152:sc= -0.155 (180deg=-0.752) USER MOD Single : B 7 LYS NZ :NH3+ 168:sc= 1.01 (180deg=0.832) USER MOD Single : B 10 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 16 ASN : amide:sc= -4.96! C(o=-5!,f=-9.1!) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 24 GLN : amide:sc= -0.32 X(o=-0.32,f=0) USER MOD Single : B 28 HIS : no HD1:sc= -0.052 X(o=-0.052,f=0) USER MOD Single : B 29 LYS NZ :NH3+ 166:sc= -0.0542 (180deg=-0.367) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -20.357 4.016 -5.732 1.00 0.00 C HETATM 2 O ACE A 0 -20.290 3.209 -6.659 1.00 0.00 O HETATM 3 CH3 ACE A 0 -21.634 4.810 -5.478 1.00 0.00 C HETATM 0 H1 ACE A 0 -22.008 4.588 -4.478 1.00 0.00 H new HETATM 0 H2 ACE A 0 -21.421 5.876 -5.557 1.00 0.00 H new HETATM 0 H3 ACE A 0 -22.387 4.534 -6.216 1.00 0.00 H new ATOM 7 N GLU A 1 -19.343 4.252 -4.903 1.00 0.00 N ATOM 8 CA GLU A 1 -18.066 3.558 -5.039 1.00 0.00 C ATOM 9 C GLU A 1 -18.038 2.271 -4.220 1.00 0.00 C ATOM 10 O GLU A 1 -16.970 1.775 -3.860 1.00 0.00 O ATOM 11 CB GLU A 1 -16.920 4.476 -4.611 1.00 0.00 C ATOM 12 CG GLU A 1 -15.932 4.781 -5.726 1.00 0.00 C ATOM 13 CD GLU A 1 -15.471 6.226 -5.718 1.00 0.00 C ATOM 14 OE1 GLU A 1 -16.330 7.124 -5.846 1.00 0.00 O ATOM 15 OE2 GLU A 1 -14.251 6.459 -5.585 1.00 0.00 O ATOM 0 H GLU A 1 -19.381 4.918 -4.131 1.00 0.00 H new ATOM 0 HA GLU A 1 -17.942 3.290 -6.088 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -17.336 5.413 -4.240 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -16.386 4.013 -3.781 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -15.066 4.127 -5.628 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.394 4.556 -6.687 1.00 0.00 H new ATOM 22 N VAL A 2 -19.215 1.739 -3.932 1.00 0.00 N ATOM 23 CA VAL A 2 -19.339 0.514 -3.160 1.00 0.00 C ATOM 24 C VAL A 2 -18.730 -0.662 -3.905 1.00 0.00 C ATOM 25 O VAL A 2 -18.064 -1.513 -3.315 1.00 0.00 O ATOM 26 CB VAL A 2 -20.820 0.250 -2.831 1.00 0.00 C ATOM 27 CG1 VAL A 2 -21.077 -1.214 -2.483 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.273 1.172 -1.693 1.00 0.00 C ATOM 0 H VAL A 2 -20.105 2.141 -4.225 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.789 0.632 -2.226 1.00 0.00 H new ATOM 0 HB VAL A 2 -21.407 0.469 -3.723 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -22.134 -1.354 -2.258 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -20.799 -1.843 -3.329 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -20.481 -1.491 -1.613 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -22.322 0.980 -1.465 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.668 0.980 -0.807 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.152 2.212 -1.997 1.00 0.00 H new ATOM 38 N ALA A 3 -18.932 -0.684 -5.205 1.00 0.00 N ATOM 39 CA ALA A 3 -18.377 -1.726 -6.039 1.00 0.00 C ATOM 40 C ALA A 3 -16.933 -1.383 -6.391 1.00 0.00 C ATOM 41 O ALA A 3 -16.221 -2.177 -7.004 1.00 0.00 O ATOM 42 CB ALA A 3 -19.222 -1.894 -7.287 1.00 0.00 C ATOM 0 H ALA A 3 -19.480 0.013 -5.709 1.00 0.00 H new ATOM 0 HA ALA A 3 -18.383 -2.673 -5.499 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -18.798 -2.681 -7.911 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -20.239 -2.164 -7.004 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -19.237 -0.958 -7.845 1.00 0.00 H new ATOM 48 N GLN A 4 -16.510 -0.186 -5.980 1.00 0.00 N ATOM 49 CA GLN A 4 -15.159 0.283 -6.225 1.00 0.00 C ATOM 50 C GLN A 4 -14.239 -0.114 -5.077 1.00 0.00 C ATOM 51 O GLN A 4 -13.103 -0.526 -5.306 1.00 0.00 O ATOM 52 CB GLN A 4 -15.146 1.801 -6.409 1.00 0.00 C ATOM 53 CG GLN A 4 -15.291 2.235 -7.858 1.00 0.00 C ATOM 54 CD GLN A 4 -13.973 2.660 -8.475 1.00 0.00 C ATOM 55 OE1 GLN A 4 -13.279 3.579 -7.813 1.00 0.00 O flip ATOM 56 NE2 GLN A 4 -13.583 2.168 -9.534 1.00 0.00 N flip ATOM 0 H GLN A 4 -17.096 0.477 -5.472 1.00 0.00 H new ATOM 0 HA GLN A 4 -14.795 -0.184 -7.140 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -15.956 2.237 -5.824 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -14.214 2.200 -6.010 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -15.712 1.414 -8.439 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -15.999 3.062 -7.916 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -14.149 1.465 -10.009 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -12.694 2.464 -9.937 1.00 0.00 H new ATOM 65 N LEU A 5 -14.728 -0.003 -3.836 1.00 0.00 N ATOM 66 CA LEU A 5 -13.912 -0.377 -2.687 1.00 0.00 C ATOM 67 C LEU A 5 -13.494 -1.833 -2.801 1.00 0.00 C ATOM 68 O LEU A 5 -12.335 -2.179 -2.573 1.00 0.00 O ATOM 69 CB LEU A 5 -14.632 -0.193 -1.345 1.00 0.00 C ATOM 70 CG LEU A 5 -15.133 1.211 -0.989 1.00 0.00 C ATOM 71 CD1 LEU A 5 -15.043 1.407 0.511 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.368 2.306 -1.715 1.00 0.00 C ATOM 0 H LEU A 5 -15.663 0.335 -3.610 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.049 0.289 -2.700 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.488 -0.868 -1.329 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -13.955 -0.517 -0.555 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.170 1.289 -1.315 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.398 2.405 0.770 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -15.659 0.661 1.013 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -14.007 1.297 0.831 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -14.764 3.279 -1.426 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.312 2.250 -1.449 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.478 2.175 -2.791 1.00 0.00 H new ATOM 84 N GLU A 6 -14.451 -2.684 -3.160 1.00 0.00 N ATOM 85 CA GLU A 6 -14.181 -4.110 -3.308 1.00 0.00 C ATOM 86 C GLU A 6 -12.967 -4.334 -4.199 1.00 0.00 C ATOM 87 O GLU A 6 -12.263 -5.335 -4.072 1.00 0.00 O ATOM 88 CB GLU A 6 -15.393 -4.817 -3.904 1.00 0.00 C ATOM 89 CG GLU A 6 -16.472 -5.145 -2.884 1.00 0.00 C ATOM 90 CD GLU A 6 -16.064 -6.261 -1.942 1.00 0.00 C ATOM 91 OE1 GLU A 6 -15.120 -6.054 -1.150 1.00 0.00 O ATOM 92 OE2 GLU A 6 -16.687 -7.342 -1.997 1.00 0.00 O ATOM 0 H GLU A 6 -15.415 -2.413 -3.353 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.975 -4.524 -2.321 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.822 -4.188 -4.684 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -15.065 -5.740 -4.383 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -16.702 -4.251 -2.304 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -17.385 -5.431 -3.406 1.00 0.00 H new ATOM 99 N LYS A 7 -12.727 -3.385 -5.096 1.00 0.00 N ATOM 100 CA LYS A 7 -11.597 -3.465 -6.006 1.00 0.00 C ATOM 101 C LYS A 7 -10.462 -2.562 -5.530 1.00 0.00 C ATOM 102 O LYS A 7 -9.295 -2.796 -5.845 1.00 0.00 O ATOM 103 CB LYS A 7 -12.009 -3.084 -7.438 1.00 0.00 C ATOM 104 CG LYS A 7 -13.512 -2.920 -7.640 1.00 0.00 C ATOM 105 CD LYS A 7 -14.232 -4.259 -7.621 1.00 0.00 C ATOM 106 CE LYS A 7 -13.879 -5.096 -8.840 1.00 0.00 C ATOM 107 NZ LYS A 7 -14.898 -6.150 -9.104 1.00 0.00 N ATOM 0 H LYS A 7 -13.302 -2.551 -5.211 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.248 -4.498 -6.014 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -11.515 -2.151 -7.709 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.644 -3.849 -8.123 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.916 -2.278 -6.857 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.699 -2.420 -8.590 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.967 -4.804 -6.715 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -15.309 -4.094 -7.590 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.792 -4.448 -9.712 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -12.905 -5.562 -8.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -14.621 -6.699 -9.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.963 -6.784 -8.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -15.823 -5.705 -9.272 1.00 0.00 H new ATOM 121 N GLU A 8 -10.813 -1.532 -4.763 1.00 0.00 N ATOM 122 CA GLU A 8 -9.825 -0.598 -4.238 1.00 0.00 C ATOM 123 C GLU A 8 -8.933 -1.274 -3.201 1.00 0.00 C ATOM 124 O GLU A 8 -7.813 -0.829 -2.951 1.00 0.00 O ATOM 125 CB GLU A 8 -10.518 0.614 -3.615 1.00 0.00 C ATOM 126 CG GLU A 8 -9.564 1.746 -3.269 1.00 0.00 C ATOM 127 CD GLU A 8 -10.281 3.061 -3.031 1.00 0.00 C ATOM 128 OE1 GLU A 8 -11.467 3.169 -3.410 1.00 0.00 O ATOM 129 OE2 GLU A 8 -9.657 3.984 -2.465 1.00 0.00 O ATOM 0 H GLU A 8 -11.774 -1.325 -4.492 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.201 -0.266 -5.068 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.274 0.985 -4.306 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.039 0.300 -2.711 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.997 1.479 -2.377 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.845 1.870 -4.078 1.00 0.00 H new ATOM 136 N VAL A 9 -9.432 -2.354 -2.605 1.00 0.00 N ATOM 137 CA VAL A 9 -8.670 -3.087 -1.602 1.00 0.00 C ATOM 138 C VAL A 9 -7.674 -4.023 -2.276 1.00 0.00 C ATOM 139 O VAL A 9 -6.474 -3.961 -2.011 1.00 0.00 O ATOM 140 CB VAL A 9 -9.593 -3.894 -0.663 1.00 0.00 C ATOM 141 CG1 VAL A 9 -8.782 -4.798 0.256 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.470 -2.953 0.147 1.00 0.00 C ATOM 0 H VAL A 9 -10.357 -2.738 -2.799 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.131 -2.356 -0.999 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.234 -4.529 -1.275 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.456 -5.355 0.907 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.198 -5.496 -0.343 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.111 -4.191 0.864 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.116 -3.534 0.805 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.841 -2.294 0.745 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.083 -2.355 -0.528 1.00 0.00 H new ATOM 152 N ALA A 10 -8.176 -4.876 -3.163 1.00 0.00 N ATOM 153 CA ALA A 10 -7.322 -5.807 -3.887 1.00 0.00 C ATOM 154 C ALA A 10 -6.231 -5.054 -4.643 1.00 0.00 C ATOM 155 O ALA A 10 -5.173 -5.605 -4.944 1.00 0.00 O ATOM 156 CB ALA A 10 -8.150 -6.650 -4.846 1.00 0.00 C ATOM 0 H ALA A 10 -9.167 -4.941 -3.396 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.845 -6.471 -3.166 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.497 -7.341 -5.380 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.894 -7.215 -4.284 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.652 -5.999 -5.562 1.00 0.00 H new ATOM 162 N GLN A 11 -6.500 -3.784 -4.940 1.00 0.00 N ATOM 163 CA GLN A 11 -5.548 -2.943 -5.652 1.00 0.00 C ATOM 164 C GLN A 11 -4.325 -2.663 -4.784 1.00 0.00 C ATOM 165 O GLN A 11 -3.193 -2.932 -5.186 1.00 0.00 O ATOM 166 CB GLN A 11 -6.211 -1.627 -6.066 1.00 0.00 C ATOM 167 CG GLN A 11 -5.279 -0.678 -6.802 1.00 0.00 C ATOM 168 CD GLN A 11 -5.429 0.759 -6.342 1.00 0.00 C ATOM 169 OE1 GLN A 11 -5.784 1.022 -5.193 1.00 0.00 O ATOM 170 NE2 GLN A 11 -5.158 1.699 -7.241 1.00 0.00 N ATOM 0 H GLN A 11 -7.373 -3.316 -4.696 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.224 -3.473 -6.548 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.068 -1.847 -6.703 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.595 -1.128 -5.176 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.248 -0.998 -6.652 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.478 -0.736 -7.872 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.867 1.436 -8.182 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.241 2.684 -6.990 1.00 0.00 H new ATOM 179 N LEU A 12 -4.559 -2.126 -3.588 1.00 0.00 N ATOM 180 CA LEU A 12 -3.470 -1.820 -2.669 1.00 0.00 C ATOM 181 C LEU A 12 -2.952 -3.087 -2.002 1.00 0.00 C ATOM 182 O LEU A 12 -1.747 -3.308 -1.925 1.00 0.00 O ATOM 183 CB LEU A 12 -3.922 -0.820 -1.605 1.00 0.00 C ATOM 184 CG LEU A 12 -4.555 0.461 -2.149 1.00 0.00 C ATOM 185 CD1 LEU A 12 -5.226 1.235 -1.028 1.00 0.00 C ATOM 186 CD2 LEU A 12 -3.505 1.320 -2.837 1.00 0.00 C ATOM 0 H LEU A 12 -5.488 -1.896 -3.236 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.662 -1.374 -3.248 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.640 -1.311 -0.948 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.062 -0.550 -0.993 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.313 0.190 -2.884 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.672 2.145 -1.430 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.003 0.619 -0.575 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.485 1.498 -0.273 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.971 2.228 -3.219 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.726 1.585 -2.122 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.064 0.763 -3.664 1.00 0.00 H new ATOM 198 N GLU A 13 -3.869 -3.923 -1.521 1.00 0.00 N ATOM 199 CA GLU A 13 -3.492 -5.171 -0.863 1.00 0.00 C ATOM 200 C GLU A 13 -2.467 -5.938 -1.694 1.00 0.00 C ATOM 201 O GLU A 13 -1.650 -6.685 -1.156 1.00 0.00 O ATOM 202 CB GLU A 13 -4.727 -6.040 -0.617 1.00 0.00 C ATOM 203 CG GLU A 13 -5.374 -5.803 0.739 1.00 0.00 C ATOM 204 CD GLU A 13 -6.580 -6.692 0.973 1.00 0.00 C ATOM 205 OE1 GLU A 13 -7.098 -7.263 -0.010 1.00 0.00 O ATOM 206 OE2 GLU A 13 -7.006 -6.818 2.141 1.00 0.00 O ATOM 0 H GLU A 13 -4.874 -3.760 -1.574 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.039 -4.923 0.097 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.460 -5.846 -1.400 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.445 -7.090 -0.698 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.639 -5.980 1.524 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.677 -4.759 0.815 1.00 0.00 H new ATOM 213 N ALA A 14 -2.510 -5.740 -3.009 1.00 0.00 N ATOM 214 CA ALA A 14 -1.579 -6.403 -3.913 1.00 0.00 C ATOM 215 C ALA A 14 -0.255 -5.648 -3.971 1.00 0.00 C ATOM 216 O ALA A 14 0.807 -6.249 -4.130 1.00 0.00 O ATOM 217 CB ALA A 14 -2.186 -6.523 -5.302 1.00 0.00 C ATOM 0 H ALA A 14 -3.180 -5.125 -3.471 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.383 -7.405 -3.532 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.479 -7.020 -5.966 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.105 -7.106 -5.248 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.409 -5.529 -5.689 1.00 0.00 H new ATOM 223 N GLU A 15 -0.328 -4.326 -3.835 1.00 0.00 N ATOM 224 CA GLU A 15 0.863 -3.484 -3.865 1.00 0.00 C ATOM 225 C GLU A 15 1.461 -3.353 -2.468 1.00 0.00 C ATOM 226 O GLU A 15 2.625 -3.687 -2.246 1.00 0.00 O ATOM 227 CB GLU A 15 0.524 -2.099 -4.418 1.00 0.00 C ATOM 228 CG GLU A 15 1.745 -1.287 -4.817 1.00 0.00 C ATOM 229 CD GLU A 15 2.506 -1.909 -5.972 1.00 0.00 C ATOM 230 OE1 GLU A 15 1.872 -2.213 -7.004 1.00 0.00 O ATOM 231 OE2 GLU A 15 3.735 -2.091 -5.844 1.00 0.00 O ATOM 0 H GLU A 15 -1.201 -3.815 -3.703 1.00 0.00 H new ATOM 0 HA GLU A 15 1.597 -3.955 -4.519 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.126 -2.213 -5.286 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.040 -1.546 -3.668 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.433 -0.280 -5.093 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.410 -1.191 -3.958 1.00 0.00 H new ATOM 238 N ASN A 16 0.651 -2.872 -1.528 1.00 0.00 N ATOM 239 CA ASN A 16 1.087 -2.702 -0.147 1.00 0.00 C ATOM 240 C ASN A 16 1.805 -3.954 0.356 1.00 0.00 C ATOM 241 O ASN A 16 2.749 -3.867 1.143 1.00 0.00 O ATOM 242 CB ASN A 16 -0.124 -2.385 0.740 1.00 0.00 C ATOM 243 CG ASN A 16 0.221 -2.303 2.216 1.00 0.00 C ATOM 244 OD1 ASN A 16 1.039 -3.069 2.725 1.00 0.00 O ATOM 245 ND2 ASN A 16 -0.411 -1.370 2.912 1.00 0.00 N ATOM 0 H ASN A 16 -0.315 -2.592 -1.700 1.00 0.00 H new ATOM 0 HA ASN A 16 1.792 -1.872 -0.102 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.561 -1.438 0.422 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.884 -3.152 0.593 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.227 -1.266 3.910 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.082 -0.756 2.450 1.00 0.00 H new ATOM 252 N TYR A 17 1.352 -5.115 -0.103 1.00 0.00 N ATOM 253 CA TYR A 17 1.950 -6.384 0.299 1.00 0.00 C ATOM 254 C TYR A 17 3.227 -6.664 -0.490 1.00 0.00 C ATOM 255 O TYR A 17 4.174 -7.252 0.032 1.00 0.00 O ATOM 256 CB TYR A 17 0.947 -7.525 0.101 1.00 0.00 C ATOM 257 CG TYR A 17 1.536 -8.902 0.317 1.00 0.00 C ATOM 258 CD1 TYR A 17 1.724 -9.406 1.598 1.00 0.00 C ATOM 259 CD2 TYR A 17 1.905 -9.697 -0.761 1.00 0.00 C ATOM 260 CE1 TYR A 17 2.264 -10.662 1.799 1.00 0.00 C ATOM 261 CE2 TYR A 17 2.445 -10.955 -0.569 1.00 0.00 C ATOM 262 CZ TYR A 17 2.622 -11.433 0.713 1.00 0.00 C ATOM 263 OH TYR A 17 3.159 -12.684 0.909 1.00 0.00 O ATOM 0 H TYR A 17 0.572 -5.204 -0.754 1.00 0.00 H new ATOM 0 HA TYR A 17 2.212 -6.317 1.355 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.112 -7.386 0.788 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.541 -7.468 -0.909 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.443 -8.806 2.451 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.768 -9.326 -1.766 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.405 -11.038 2.802 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.727 -11.560 -1.418 1.00 0.00 H new ATOM 0 HH TYR A 17 3.355 -13.095 0.041 1.00 0.00 H new ATOM 273 N GLN A 18 3.244 -6.247 -1.751 1.00 0.00 N ATOM 274 CA GLN A 18 4.402 -6.461 -2.611 1.00 0.00 C ATOM 275 C GLN A 18 5.599 -5.637 -2.141 1.00 0.00 C ATOM 276 O GLN A 18 6.749 -6.025 -2.345 1.00 0.00 O ATOM 277 CB GLN A 18 4.060 -6.105 -4.060 1.00 0.00 C ATOM 278 CG GLN A 18 4.381 -7.212 -5.051 1.00 0.00 C ATOM 279 CD GLN A 18 5.849 -7.249 -5.429 1.00 0.00 C ATOM 280 OE1 GLN A 18 6.720 -7.375 -4.568 1.00 0.00 O ATOM 281 NE2 GLN A 18 6.130 -7.139 -6.722 1.00 0.00 N ATOM 0 H GLN A 18 2.469 -5.759 -2.200 1.00 0.00 H new ATOM 0 HA GLN A 18 4.670 -7.516 -2.555 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.998 -5.867 -4.126 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.607 -5.206 -4.343 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.096 -8.173 -4.622 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.781 -7.074 -5.951 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.376 -7.036 -7.401 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.100 -7.157 -7.036 1.00 0.00 H new ATOM 290 N LEU A 19 5.322 -4.498 -1.515 1.00 0.00 N ATOM 291 CA LEU A 19 6.379 -3.622 -1.023 1.00 0.00 C ATOM 292 C LEU A 19 6.816 -4.020 0.382 1.00 0.00 C ATOM 293 O LEU A 19 8.003 -4.205 0.641 1.00 0.00 O ATOM 294 CB LEU A 19 5.908 -2.168 -1.022 1.00 0.00 C ATOM 295 CG LEU A 19 5.313 -1.676 -2.343 1.00 0.00 C ATOM 296 CD1 LEU A 19 4.939 -0.206 -2.243 1.00 0.00 C ATOM 297 CD2 LEU A 19 6.293 -1.902 -3.484 1.00 0.00 C ATOM 0 H LEU A 19 4.376 -4.160 -1.337 1.00 0.00 H new ATOM 0 HA LEU A 19 7.233 -3.724 -1.693 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.161 -2.045 -0.237 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.752 -1.529 -0.762 1.00 0.00 H new ATOM 0 HG LEU A 19 4.408 -2.247 -2.549 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.517 0.127 -3.191 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.202 -0.071 -1.451 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.829 0.381 -2.015 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.854 -1.547 -4.416 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.215 -1.356 -3.285 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.513 -2.966 -3.569 1.00 0.00 H new ATOM 309 N GLU A 20 5.851 -4.146 1.288 1.00 0.00 N ATOM 310 CA GLU A 20 6.140 -4.517 2.672 1.00 0.00 C ATOM 311 C GLU A 20 7.089 -5.712 2.744 1.00 0.00 C ATOM 312 O GLU A 20 7.843 -5.859 3.706 1.00 0.00 O ATOM 313 CB GLU A 20 4.842 -4.840 3.413 1.00 0.00 C ATOM 314 CG GLU A 20 4.842 -4.388 4.865 1.00 0.00 C ATOM 315 CD GLU A 20 4.903 -5.549 5.838 1.00 0.00 C ATOM 316 OE1 GLU A 20 3.839 -6.136 6.130 1.00 0.00 O ATOM 317 OE2 GLU A 20 6.014 -5.872 6.308 1.00 0.00 O ATOM 0 H GLU A 20 4.862 -3.997 1.090 1.00 0.00 H new ATOM 0 HA GLU A 20 6.629 -3.667 3.149 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.009 -4.366 2.894 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.670 -5.916 3.376 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.694 -3.730 5.037 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.943 -3.803 5.059 1.00 0.00 H new ATOM 324 N GLN A 21 7.046 -6.563 1.726 1.00 0.00 N ATOM 325 CA GLN A 21 7.900 -7.745 1.681 1.00 0.00 C ATOM 326 C GLN A 21 9.273 -7.412 1.102 1.00 0.00 C ATOM 327 O GLN A 21 10.270 -8.049 1.443 1.00 0.00 O ATOM 328 CB GLN A 21 7.237 -8.846 0.852 1.00 0.00 C ATOM 329 CG GLN A 21 7.253 -10.207 1.527 1.00 0.00 C ATOM 330 CD GLN A 21 6.480 -10.220 2.832 1.00 0.00 C ATOM 331 OE1 GLN A 21 5.250 -10.249 2.838 1.00 0.00 O ATOM 332 NE2 GLN A 21 7.202 -10.198 3.947 1.00 0.00 N ATOM 0 H GLN A 21 6.429 -6.457 0.920 1.00 0.00 H new ATOM 0 HA GLN A 21 8.037 -8.099 2.703 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.204 -8.563 0.647 1.00 0.00 H new ATOM 0 HB3 GLN A 21 7.744 -8.921 -0.110 1.00 0.00 H new ATOM 0 HG2 GLN A 21 6.829 -10.949 0.850 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.285 -10.502 1.717 1.00 0.00 H new ATOM 0 HE21 GLN A 21 8.220 -10.174 3.895 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.738 -10.205 4.855 1.00 0.00 H new ATOM 341 N GLU A 22 9.319 -6.417 0.223 1.00 0.00 N ATOM 342 CA GLU A 22 10.574 -6.010 -0.402 1.00 0.00 C ATOM 343 C GLU A 22 11.283 -4.950 0.434 1.00 0.00 C ATOM 344 O GLU A 22 12.512 -4.909 0.492 1.00 0.00 O ATOM 345 CB GLU A 22 10.315 -5.473 -1.811 1.00 0.00 C ATOM 346 CG GLU A 22 11.443 -5.761 -2.789 1.00 0.00 C ATOM 347 CD GLU A 22 10.942 -6.024 -4.195 1.00 0.00 C ATOM 348 OE1 GLU A 22 10.588 -7.184 -4.492 1.00 0.00 O ATOM 349 OE2 GLU A 22 10.902 -5.069 -4.999 1.00 0.00 O ATOM 0 H GLU A 22 8.505 -5.878 -0.073 1.00 0.00 H new ATOM 0 HA GLU A 22 11.218 -6.887 -0.465 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.393 -5.911 -2.194 1.00 0.00 H new ATOM 0 HB3 GLU A 22 10.158 -4.396 -1.757 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.130 -4.915 -2.804 1.00 0.00 H new ATOM 0 HG3 GLU A 22 12.009 -6.625 -2.441 1.00 0.00 H new ATOM 356 N VAL A 23 10.500 -4.096 1.080 1.00 0.00 N ATOM 357 CA VAL A 23 11.045 -3.032 1.914 1.00 0.00 C ATOM 358 C VAL A 23 11.645 -3.596 3.198 1.00 0.00 C ATOM 359 O VAL A 23 12.586 -3.032 3.755 1.00 0.00 O ATOM 360 CB VAL A 23 9.965 -1.994 2.279 1.00 0.00 C ATOM 361 CG1 VAL A 23 10.600 -0.756 2.892 1.00 0.00 C ATOM 362 CG2 VAL A 23 9.133 -1.628 1.055 1.00 0.00 C ATOM 0 H VAL A 23 9.481 -4.120 1.042 1.00 0.00 H new ATOM 0 HA VAL A 23 11.827 -2.543 1.333 1.00 0.00 H new ATOM 0 HB VAL A 23 9.299 -2.437 3.019 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.822 -0.035 3.143 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.142 -1.035 3.796 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.292 -0.310 2.177 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.377 -0.894 1.335 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.781 -1.206 0.287 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.645 -2.522 0.666 1.00 0.00 H new ATOM 372 N ALA A 24 11.092 -4.712 3.660 1.00 0.00 N ATOM 373 CA ALA A 24 11.568 -5.356 4.878 1.00 0.00 C ATOM 374 C ALA A 24 13.016 -5.821 4.734 1.00 0.00 C ATOM 375 O ALA A 24 13.698 -6.066 5.729 1.00 0.00 O ATOM 376 CB ALA A 24 10.671 -6.532 5.234 1.00 0.00 C ATOM 0 H ALA A 24 10.312 -5.190 3.208 1.00 0.00 H new ATOM 0 HA ALA A 24 11.531 -4.621 5.682 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.036 -7.005 6.145 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.652 -6.178 5.392 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.681 -7.257 4.420 1.00 0.00 H new ATOM 382 N GLN A 25 13.479 -5.947 3.493 1.00 0.00 N ATOM 383 CA GLN A 25 14.844 -6.390 3.231 1.00 0.00 C ATOM 384 C GLN A 25 15.697 -5.257 2.664 1.00 0.00 C ATOM 385 O GLN A 25 16.881 -5.145 2.981 1.00 0.00 O ATOM 386 CB GLN A 25 14.838 -7.573 2.260 1.00 0.00 C ATOM 387 CG GLN A 25 14.296 -8.857 2.870 1.00 0.00 C ATOM 388 CD GLN A 25 13.189 -9.476 2.040 1.00 0.00 C ATOM 389 OE1 GLN A 25 13.281 -9.547 0.814 1.00 0.00 O ATOM 390 NE2 GLN A 25 12.132 -9.928 2.706 1.00 0.00 N ATOM 0 H GLN A 25 12.931 -5.749 2.656 1.00 0.00 H new ATOM 0 HA GLN A 25 15.281 -6.703 4.179 1.00 0.00 H new ATOM 0 HB2 GLN A 25 14.238 -7.313 1.388 1.00 0.00 H new ATOM 0 HB3 GLN A 25 15.854 -7.749 1.908 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.109 -9.575 2.977 1.00 0.00 H new ATOM 0 HG3 GLN A 25 13.920 -8.648 3.872 1.00 0.00 H new ATOM 0 HE21 GLN A 25 12.097 -9.849 3.722 1.00 0.00 H new ATOM 0 HE22 GLN A 25 11.355 -10.354 2.201 1.00 0.00 H new ATOM 399 N LEU A 26 15.093 -4.422 1.823 1.00 0.00 N ATOM 400 CA LEU A 26 15.807 -3.303 1.213 1.00 0.00 C ATOM 401 C LEU A 26 16.434 -2.403 2.275 1.00 0.00 C ATOM 402 O LEU A 26 17.655 -2.258 2.336 1.00 0.00 O ATOM 403 CB LEU A 26 14.862 -2.487 0.329 1.00 0.00 C ATOM 404 CG LEU A 26 14.552 -3.109 -1.033 1.00 0.00 C ATOM 405 CD1 LEU A 26 13.639 -2.200 -1.841 1.00 0.00 C ATOM 406 CD2 LEU A 26 15.839 -3.387 -1.795 1.00 0.00 C ATOM 0 H LEU A 26 14.114 -4.498 1.549 1.00 0.00 H new ATOM 0 HA LEU A 26 16.607 -3.713 0.597 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.925 -2.338 0.865 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.298 -1.501 0.170 1.00 0.00 H new ATOM 0 HG LEU A 26 14.036 -4.055 -0.870 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.430 -2.660 -2.807 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.704 -2.050 -1.301 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.127 -1.238 -1.995 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.601 -3.830 -2.762 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.381 -2.454 -1.947 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.459 -4.077 -1.223 1.00 0.00 H new ATOM 418 N GLU A 27 15.593 -1.799 3.108 1.00 0.00 N ATOM 419 CA GLU A 27 16.069 -0.911 4.164 1.00 0.00 C ATOM 420 C GLU A 27 16.335 -1.686 5.451 1.00 0.00 C ATOM 421 O GLU A 27 15.741 -1.405 6.492 1.00 0.00 O ATOM 422 CB GLU A 27 15.051 0.201 4.425 1.00 0.00 C ATOM 423 CG GLU A 27 13.654 -0.311 4.733 1.00 0.00 C ATOM 424 CD GLU A 27 12.796 0.723 5.435 1.00 0.00 C ATOM 425 OE1 GLU A 27 13.336 1.468 6.280 1.00 0.00 O ATOM 426 OE2 GLU A 27 11.584 0.789 5.140 1.00 0.00 O ATOM 0 H GLU A 27 14.579 -1.908 3.073 1.00 0.00 H new ATOM 0 HA GLU A 27 17.006 -0.464 3.831 1.00 0.00 H new ATOM 0 HB2 GLU A 27 15.397 0.810 5.260 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.006 0.852 3.552 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.168 -0.611 3.805 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.727 -1.202 5.357 1.00 0.00 H new ATOM 433 N HIS A 28 17.233 -2.662 5.373 1.00 0.00 N ATOM 434 CA HIS A 28 17.579 -3.474 6.534 1.00 0.00 C ATOM 435 C HIS A 28 18.485 -2.702 7.487 1.00 0.00 C ATOM 436 O HIS A 28 18.297 -2.735 8.703 1.00 0.00 O ATOM 437 CB HIS A 28 18.266 -4.768 6.093 1.00 0.00 C ATOM 438 CG HIS A 28 18.151 -5.877 7.092 1.00 0.00 C ATOM 439 ND1 HIS A 28 17.876 -7.185 6.759 1.00 0.00 N ATOM 440 CD2 HIS A 28 18.280 -5.854 8.443 1.00 0.00 C ATOM 441 CE1 HIS A 28 17.846 -7.900 7.892 1.00 0.00 C ATOM 442 NE2 HIS A 28 18.086 -7.138 8.943 1.00 0.00 N ATOM 0 H HIS A 28 17.734 -2.910 4.520 1.00 0.00 H new ATOM 0 HA HIS A 28 16.657 -3.723 7.059 1.00 0.00 H new ATOM 0 HB2 HIS A 28 17.833 -5.095 5.148 1.00 0.00 H new ATOM 0 HB3 HIS A 28 19.321 -4.565 5.908 1.00 0.00 H new ATOM 0 HD2 HIS A 28 18.499 -4.978 9.036 1.00 0.00 H new ATOM 0 HE1 HIS A 28 17.651 -8.961 7.939 1.00 0.00 H new ATOM 0 HE2 HIS A 28 18.122 -7.430 9.920 1.00 0.00 H new ATOM 450 N GLU A 29 19.469 -2.006 6.926 1.00 0.00 N ATOM 451 CA GLU A 29 20.406 -1.223 7.725 1.00 0.00 C ATOM 452 C GLU A 29 19.897 0.201 7.922 1.00 0.00 C ATOM 453 O GLU A 29 20.087 0.799 8.981 1.00 0.00 O ATOM 454 CB GLU A 29 21.782 -1.200 7.057 1.00 0.00 C ATOM 455 CG GLU A 29 22.800 -2.106 7.730 1.00 0.00 C ATOM 456 CD GLU A 29 23.218 -1.597 9.096 1.00 0.00 C ATOM 457 OE1 GLU A 29 23.865 -0.531 9.159 1.00 0.00 O ATOM 458 OE2 GLU A 29 22.899 -2.265 10.101 1.00 0.00 O ATOM 0 H GLU A 29 19.638 -1.968 5.921 1.00 0.00 H new ATOM 0 HA GLU A 29 20.493 -1.695 8.704 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.675 -1.499 6.014 1.00 0.00 H new ATOM 0 HB3 GLU A 29 22.160 -0.178 7.059 1.00 0.00 H new ATOM 0 HG2 GLU A 29 22.380 -3.107 7.832 1.00 0.00 H new ATOM 0 HG3 GLU A 29 23.681 -2.193 7.093 1.00 0.00 H new ATOM 465 N GLY A 30 19.250 0.739 6.893 1.00 0.00 N ATOM 466 CA GLY A 30 18.725 2.089 6.972 1.00 0.00 C ATOM 467 C GLY A 30 17.368 2.144 7.646 1.00 0.00 C ATOM 468 O GLY A 30 16.392 2.604 7.055 1.00 0.00 O ATOM 0 H GLY A 30 19.080 0.264 6.006 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.426 2.717 7.522 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.646 2.504 5.967 1.00 0.00 H new HETATM 472 N NH2 A 31 17.301 1.672 8.886 1.00 0.00 N TER 475 NH2 A 31 HETATM 476 C ACE B 0 -18.280 0.469 0.323 1.00 0.00 C HETATM 477 O ACE B 0 -17.804 0.374 1.454 1.00 0.00 O HETATM 478 CH3 ACE B 0 -18.998 -0.721 -0.301 1.00 0.00 C HETATM 0 H1 ACE B 0 -20.029 -0.447 -0.526 1.00 0.00 H new HETATM 0 H2 ACE B 0 -18.490 -1.011 -1.221 1.00 0.00 H new HETATM 0 H3 ACE B 0 -18.990 -1.558 0.397 1.00 0.00 H new ATOM 482 N GLU B 1 -18.207 1.593 -0.411 1.00 0.00 N ATOM 483 CA GLU B 1 -17.546 2.795 0.094 1.00 0.00 C ATOM 484 C GLU B 1 -17.837 2.958 1.522 1.00 0.00 C ATOM 485 O GLU B 1 -16.956 3.115 2.351 1.00 0.00 O ATOM 486 CB GLU B 1 -18.021 4.076 -0.585 1.00 0.00 C ATOM 487 CG GLU B 1 -19.293 3.922 -1.404 1.00 0.00 C ATOM 488 CD GLU B 1 -19.947 5.252 -1.720 1.00 0.00 C ATOM 489 OE1 GLU B 1 -19.415 5.987 -2.578 1.00 0.00 O ATOM 490 OE2 GLU B 1 -20.992 5.560 -1.108 1.00 0.00 O ATOM 0 H GLU B 1 -18.597 1.688 -1.349 1.00 0.00 H new ATOM 0 HA GLU B 1 -16.484 2.653 -0.108 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -18.185 4.837 0.178 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -17.227 4.443 -1.236 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -19.061 3.405 -2.335 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -19.998 3.295 -0.859 1.00 0.00 H new ATOM 497 N VAL B 2 -19.095 2.940 1.796 1.00 0.00 N ATOM 498 CA VAL B 2 -19.548 3.119 3.121 1.00 0.00 C ATOM 499 C VAL B 2 -18.486 2.678 4.096 1.00 0.00 C ATOM 500 O VAL B 2 -18.068 1.532 4.062 1.00 0.00 O ATOM 501 CB VAL B 2 -20.838 2.325 3.331 1.00 0.00 C ATOM 502 CG1 VAL B 2 -20.859 1.189 2.322 1.00 0.00 C ATOM 503 CG2 VAL B 2 -20.951 1.796 4.755 1.00 0.00 C ATOM 0 H VAL B 2 -19.833 2.801 1.106 1.00 0.00 H new ATOM 0 HA VAL B 2 -19.753 4.175 3.295 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.697 2.979 3.179 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -21.771 0.605 2.450 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -20.829 1.599 1.312 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -19.992 0.547 2.479 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.881 1.238 4.863 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.107 1.140 4.967 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -20.946 2.632 5.455 1.00 0.00 H new ATOM 513 N GLN B 3 -18.033 3.618 4.908 1.00 0.00 N ATOM 514 CA GLN B 3 -16.966 3.418 5.914 1.00 0.00 C ATOM 515 C GLN B 3 -16.898 1.974 6.412 1.00 0.00 C ATOM 516 O GLN B 3 -16.462 1.689 7.527 1.00 0.00 O ATOM 517 CB GLN B 3 -17.184 4.359 7.101 1.00 0.00 C ATOM 518 CG GLN B 3 -18.474 4.090 7.859 1.00 0.00 C ATOM 519 CD GLN B 3 -19.505 5.184 7.662 1.00 0.00 C ATOM 520 OE1 GLN B 3 -20.649 4.917 7.297 1.00 0.00 O ATOM 521 NE2 GLN B 3 -19.102 6.426 7.903 1.00 0.00 N ATOM 0 H GLN B 3 -18.397 4.571 4.897 1.00 0.00 H new ATOM 0 HA GLN B 3 -16.018 3.643 5.426 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -16.342 4.266 7.787 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -17.191 5.388 6.742 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -18.892 3.138 7.531 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -18.253 3.991 8.922 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -18.143 6.602 8.204 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -19.751 7.204 7.787 1.00 0.00 H new ATOM 530 N ALA B 4 -17.304 1.095 5.533 1.00 0.00 N ATOM 531 CA ALA B 4 -17.296 -0.339 5.740 1.00 0.00 C ATOM 532 C ALA B 4 -15.980 -0.890 5.241 1.00 0.00 C ATOM 533 O ALA B 4 -15.329 -1.722 5.871 1.00 0.00 O ATOM 534 CB ALA B 4 -18.437 -0.959 4.951 1.00 0.00 C ATOM 0 H ALA B 4 -17.664 1.363 4.617 1.00 0.00 H new ATOM 0 HA ALA B 4 -17.418 -0.571 6.798 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -18.439 -2.039 5.101 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -19.385 -0.544 5.294 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -18.308 -0.740 3.891 1.00 0.00 H new ATOM 540 N LEU B 5 -15.618 -0.376 4.083 1.00 0.00 N ATOM 541 CA LEU B 5 -14.395 -0.728 3.395 1.00 0.00 C ATOM 542 C LEU B 5 -13.546 0.518 3.256 1.00 0.00 C ATOM 543 O LEU B 5 -12.319 0.483 3.344 1.00 0.00 O ATOM 544 CB LEU B 5 -14.734 -1.255 2.006 1.00 0.00 C ATOM 545 CG LEU B 5 -14.942 -2.766 1.887 1.00 0.00 C ATOM 546 CD1 LEU B 5 -15.953 -3.075 0.793 1.00 0.00 C ATOM 547 CD2 LEU B 5 -13.625 -3.463 1.585 1.00 0.00 C ATOM 0 H LEU B 5 -16.180 0.314 3.584 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.857 -1.493 3.955 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.641 -0.757 1.663 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -13.934 -0.965 1.325 1.00 0.00 H new ATOM 0 HG LEU B 5 -15.324 -3.135 2.838 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.091 -4.154 0.719 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -16.905 -2.603 1.034 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.588 -2.690 -0.159 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -13.792 -4.537 1.504 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.221 -3.086 0.645 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -12.916 -3.266 2.389 1.00 0.00 H new ATOM 559 N LYS B 6 -14.242 1.623 3.030 1.00 0.00 N ATOM 560 CA LYS B 6 -13.632 2.917 2.860 1.00 0.00 C ATOM 561 C LYS B 6 -12.750 3.264 4.050 1.00 0.00 C ATOM 562 O LYS B 6 -11.813 4.053 3.929 1.00 0.00 O ATOM 563 CB LYS B 6 -14.768 3.902 2.699 1.00 0.00 C ATOM 564 CG LYS B 6 -14.387 5.314 2.322 1.00 0.00 C ATOM 565 CD LYS B 6 -15.301 5.815 1.213 1.00 0.00 C ATOM 566 CE LYS B 6 -16.725 6.040 1.717 1.00 0.00 C ATOM 567 NZ LYS B 6 -16.744 6.748 3.027 1.00 0.00 N ATOM 0 H LYS B 6 -15.260 1.637 2.960 1.00 0.00 H new ATOM 0 HA LYS B 6 -12.978 2.938 1.988 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.448 3.517 1.939 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -15.324 3.937 3.636 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -14.464 5.966 3.192 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -13.349 5.345 1.992 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -14.906 6.747 0.808 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -15.313 5.093 0.397 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -17.283 6.621 0.982 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -17.231 5.080 1.816 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -17.627 7.290 3.116 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -16.685 6.053 3.798 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -15.933 7.396 3.083 1.00 0.00 H new ATOM 581 N LYS B 7 -13.040 2.658 5.201 1.00 0.00 N ATOM 582 CA LYS B 7 -12.244 2.909 6.393 1.00 0.00 C ATOM 583 C LYS B 7 -11.021 1.989 6.433 1.00 0.00 C ATOM 584 O LYS B 7 -10.048 2.266 7.135 1.00 0.00 O ATOM 585 CB LYS B 7 -13.093 2.746 7.660 1.00 0.00 C ATOM 586 CG LYS B 7 -13.128 1.333 8.216 1.00 0.00 C ATOM 587 CD LYS B 7 -13.989 0.422 7.361 1.00 0.00 C ATOM 588 CE LYS B 7 -14.893 -0.435 8.223 1.00 0.00 C ATOM 589 NZ LYS B 7 -14.416 -1.843 8.306 1.00 0.00 N ATOM 0 H LYS B 7 -13.809 2.000 5.329 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.891 3.939 6.354 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -12.708 3.416 8.429 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -14.113 3.063 7.442 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -12.114 0.935 8.267 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -13.515 1.351 9.235 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -14.592 1.021 6.678 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -13.353 -0.216 6.748 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -14.946 -0.011 9.226 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -15.904 -0.418 7.816 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -14.935 -2.342 9.056 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -14.580 -2.319 7.396 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -13.399 -1.853 8.524 1.00 0.00 H new ATOM 603 N ARG B 8 -11.081 0.887 5.683 1.00 0.00 N ATOM 604 CA ARG B 8 -9.985 -0.073 5.645 1.00 0.00 C ATOM 605 C ARG B 8 -8.975 0.253 4.541 1.00 0.00 C ATOM 606 O ARG B 8 -7.781 -0.007 4.691 1.00 0.00 O ATOM 607 CB ARG B 8 -10.534 -1.496 5.472 1.00 0.00 C ATOM 608 CG ARG B 8 -10.969 -1.842 4.051 1.00 0.00 C ATOM 609 CD ARG B 8 -10.295 -3.114 3.553 1.00 0.00 C ATOM 610 NE ARG B 8 -11.238 -4.223 3.417 1.00 0.00 N ATOM 611 CZ ARG B 8 -11.672 -4.959 4.438 1.00 0.00 C ATOM 612 NH1 ARG B 8 -11.254 -4.709 5.672 1.00 0.00 N ATOM 613 NH2 ARG B 8 -12.525 -5.951 4.222 1.00 0.00 N ATOM 0 H ARG B 8 -11.878 0.641 5.096 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.455 -0.008 6.595 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -9.770 -2.207 5.787 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.385 -1.626 6.140 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -12.051 -1.967 4.021 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -10.726 -1.015 3.384 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -9.824 -2.920 2.589 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.501 -3.397 4.245 1.00 0.00 H new ATOM 0 HE ARG B 8 -11.584 -4.446 2.484 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -10.596 -3.949 5.843 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -11.591 -5.277 6.449 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -12.848 -6.149 3.275 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -12.859 -6.516 5.003 1.00 0.00 H new ATOM 627 N VAL B 9 -9.454 0.815 3.433 1.00 0.00 N ATOM 628 CA VAL B 9 -8.577 1.160 2.317 1.00 0.00 C ATOM 629 C VAL B 9 -7.503 2.153 2.750 1.00 0.00 C ATOM 630 O VAL B 9 -6.370 2.104 2.271 1.00 0.00 O ATOM 631 CB VAL B 9 -9.369 1.747 1.127 1.00 0.00 C ATOM 632 CG1 VAL B 9 -8.426 2.265 0.047 1.00 0.00 C ATOM 633 CG2 VAL B 9 -10.316 0.704 0.552 1.00 0.00 C ATOM 0 H VAL B 9 -10.438 1.040 3.285 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.101 0.234 1.993 1.00 0.00 H new ATOM 0 HB VAL B 9 -9.958 2.588 1.493 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -9.008 2.673 -0.779 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -7.790 3.046 0.463 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -7.804 1.447 -0.316 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -10.866 1.134 -0.285 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -9.743 -0.156 0.206 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.018 0.386 1.323 1.00 0.00 H new ATOM 643 N GLN B 10 -7.865 3.054 3.656 1.00 0.00 N ATOM 644 CA GLN B 10 -6.928 4.056 4.150 1.00 0.00 C ATOM 645 C GLN B 10 -5.751 3.406 4.876 1.00 0.00 C ATOM 646 O GLN B 10 -4.735 4.052 5.124 1.00 0.00 O ATOM 647 CB GLN B 10 -7.639 5.033 5.089 1.00 0.00 C ATOM 648 CG GLN B 10 -8.989 5.503 4.573 1.00 0.00 C ATOM 649 CD GLN B 10 -9.477 6.754 5.277 1.00 0.00 C ATOM 650 OE1 GLN B 10 -9.127 7.008 6.429 1.00 0.00 O ATOM 651 NE2 GLN B 10 -10.290 7.543 4.585 1.00 0.00 N ATOM 0 H GLN B 10 -8.799 3.111 4.063 1.00 0.00 H new ATOM 0 HA GLN B 10 -6.541 4.601 3.289 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -7.777 4.556 6.059 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -6.999 5.901 5.249 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -8.918 5.697 3.503 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -9.722 4.707 4.705 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -10.554 7.293 3.632 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -10.651 8.399 5.006 1.00 0.00 H new ATOM 660 N ALA B 11 -5.896 2.129 5.223 1.00 0.00 N ATOM 661 CA ALA B 11 -4.845 1.407 5.929 1.00 0.00 C ATOM 662 C ALA B 11 -3.874 0.721 4.968 1.00 0.00 C ATOM 663 O ALA B 11 -2.812 0.257 5.384 1.00 0.00 O ATOM 664 CB ALA B 11 -5.457 0.385 6.875 1.00 0.00 C ATOM 0 H ALA B 11 -6.730 1.576 5.026 1.00 0.00 H new ATOM 0 HA ALA B 11 -4.275 2.137 6.503 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -4.663 -0.149 7.397 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -6.090 0.895 7.601 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.057 -0.324 6.305 1.00 0.00 H new ATOM 670 N LEU B 12 -4.233 0.649 3.687 1.00 0.00 N ATOM 671 CA LEU B 12 -3.370 0.005 2.699 1.00 0.00 C ATOM 672 C LEU B 12 -2.520 1.031 1.954 1.00 0.00 C ATOM 673 O LEU B 12 -1.304 0.878 1.841 1.00 0.00 O ATOM 674 CB LEU B 12 -4.191 -0.802 1.686 1.00 0.00 C ATOM 675 CG LEU B 12 -5.507 -1.380 2.208 1.00 0.00 C ATOM 676 CD1 LEU B 12 -6.487 -1.573 1.065 1.00 0.00 C ATOM 677 CD2 LEU B 12 -5.267 -2.698 2.928 1.00 0.00 C ATOM 0 H LEU B 12 -5.105 1.024 3.313 1.00 0.00 H new ATOM 0 HA LEU B 12 -2.713 -0.672 3.245 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -4.410 -0.162 0.832 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -3.575 -1.623 1.319 1.00 0.00 H new ATOM 0 HG LEU B 12 -5.934 -0.674 2.920 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -7.419 -1.985 1.451 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -6.684 -0.613 0.589 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.062 -2.260 0.333 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -6.216 -3.092 3.291 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -4.817 -3.413 2.239 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -4.595 -2.535 3.771 1.00 0.00 H new ATOM 689 N LYS B 13 -3.170 2.063 1.430 1.00 0.00 N ATOM 690 CA LYS B 13 -2.474 3.100 0.674 1.00 0.00 C ATOM 691 C LYS B 13 -1.737 4.073 1.592 1.00 0.00 C ATOM 692 O LYS B 13 -0.831 4.781 1.154 1.00 0.00 O ATOM 693 CB LYS B 13 -3.456 3.862 -0.224 1.00 0.00 C ATOM 694 CG LYS B 13 -4.729 4.309 0.479 1.00 0.00 C ATOM 695 CD LYS B 13 -4.434 5.307 1.584 1.00 0.00 C ATOM 696 CE LYS B 13 -5.536 6.347 1.707 1.00 0.00 C ATOM 697 NZ LYS B 13 -5.074 7.697 1.284 1.00 0.00 N ATOM 0 H LYS B 13 -4.177 2.205 1.514 1.00 0.00 H new ATOM 0 HA LYS B 13 -1.731 2.604 0.050 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -2.953 4.739 -0.631 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -3.725 3.228 -1.069 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.408 4.758 -0.246 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -5.238 3.441 0.898 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.323 4.780 2.531 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -3.485 5.804 1.383 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -6.388 6.047 1.097 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -5.882 6.389 2.740 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -5.854 8.378 1.383 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -4.277 7.995 1.882 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -4.767 7.664 0.291 1.00 0.00 H new ATOM 711 N ALA B 14 -2.127 4.109 2.862 1.00 0.00 N ATOM 712 CA ALA B 14 -1.493 5.002 3.825 1.00 0.00 C ATOM 713 C ALA B 14 0.004 4.731 3.930 1.00 0.00 C ATOM 714 O ALA B 14 0.824 5.620 3.701 1.00 0.00 O ATOM 715 CB ALA B 14 -2.151 4.864 5.189 1.00 0.00 C ATOM 0 H ALA B 14 -2.876 3.533 3.247 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.626 6.024 3.470 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.666 5.537 5.896 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.208 5.119 5.111 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.051 3.837 5.539 1.00 0.00 H new ATOM 721 N ARG B 15 0.353 3.498 4.281 1.00 0.00 N ATOM 722 CA ARG B 15 1.752 3.111 4.420 1.00 0.00 C ATOM 723 C ARG B 15 2.353 2.730 3.071 1.00 0.00 C ATOM 724 O ARG B 15 3.531 2.976 2.815 1.00 0.00 O ATOM 725 CB ARG B 15 1.882 1.940 5.396 1.00 0.00 C ATOM 726 CG ARG B 15 3.214 1.903 6.128 1.00 0.00 C ATOM 727 CD ARG B 15 3.224 2.847 7.321 1.00 0.00 C ATOM 728 NE ARG B 15 3.729 2.199 8.529 1.00 0.00 N ATOM 729 CZ ARG B 15 5.000 1.842 8.703 1.00 0.00 C ATOM 730 NH1 ARG B 15 5.896 2.066 7.750 1.00 0.00 N ATOM 731 NH2 ARG B 15 5.375 1.258 9.833 1.00 0.00 N ATOM 0 H ARG B 15 -0.313 2.750 4.474 1.00 0.00 H new ATOM 0 HA ARG B 15 2.301 3.968 4.811 1.00 0.00 H new ATOM 0 HB2 ARG B 15 1.076 1.997 6.128 1.00 0.00 H new ATOM 0 HB3 ARG B 15 1.751 1.006 4.849 1.00 0.00 H new ATOM 0 HG2 ARG B 15 3.416 0.887 6.466 1.00 0.00 H new ATOM 0 HG3 ARG B 15 4.015 2.176 5.441 1.00 0.00 H new ATOM 0 HD2 ARG B 15 3.841 3.715 7.091 1.00 0.00 H new ATOM 0 HD3 ARG B 15 2.213 3.213 7.502 1.00 0.00 H new ATOM 0 HE ARG B 15 3.069 2.009 9.283 1.00 0.00 H new ATOM 0 HH11 ARG B 15 5.613 2.514 6.879 1.00 0.00 H new ATOM 0 HH12 ARG B 15 6.868 1.790 7.889 1.00 0.00 H new ATOM 0 HH21 ARG B 15 4.690 1.083 10.568 1.00 0.00 H new ATOM 0 HH22 ARG B 15 6.348 0.984 9.967 1.00 0.00 H new ATOM 745 N ASN B 16 1.537 2.124 2.215 1.00 0.00 N ATOM 746 CA ASN B 16 1.990 1.703 0.893 1.00 0.00 C ATOM 747 C ASN B 16 2.516 2.886 0.086 1.00 0.00 C ATOM 748 O ASN B 16 3.547 2.785 -0.577 1.00 0.00 O ATOM 749 CB ASN B 16 0.848 1.022 0.136 1.00 0.00 C ATOM 750 CG ASN B 16 1.274 0.526 -1.233 1.00 0.00 C ATOM 751 OD1 ASN B 16 2.318 -0.110 -1.379 1.00 0.00 O ATOM 752 ND2 ASN B 16 0.465 0.816 -2.245 1.00 0.00 N ATOM 0 H ASN B 16 0.559 1.913 2.412 1.00 0.00 H new ATOM 0 HA ASN B 16 2.806 0.993 1.028 1.00 0.00 H new ATOM 0 HB2 ASN B 16 0.476 0.183 0.724 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.021 1.724 0.024 1.00 0.00 H new ATOM 0 HD21 ASN B 16 0.699 0.509 -3.189 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.391 1.346 -2.078 1.00 0.00 H new ATOM 759 N TYR B 17 1.799 4.004 0.140 1.00 0.00 N ATOM 760 CA TYR B 17 2.198 5.199 -0.596 1.00 0.00 C ATOM 761 C TYR B 17 3.599 5.654 -0.195 1.00 0.00 C ATOM 762 O TYR B 17 4.339 6.203 -1.012 1.00 0.00 O ATOM 763 CB TYR B 17 1.194 6.329 -0.357 1.00 0.00 C ATOM 764 CG TYR B 17 1.551 7.616 -1.068 1.00 0.00 C ATOM 765 CD1 TYR B 17 1.397 7.737 -2.444 1.00 0.00 C ATOM 766 CD2 TYR B 17 2.044 8.707 -0.364 1.00 0.00 C ATOM 767 CE1 TYR B 17 1.725 8.910 -3.097 1.00 0.00 C ATOM 768 CE2 TYR B 17 2.373 9.883 -1.011 1.00 0.00 C ATOM 769 CZ TYR B 17 2.212 9.980 -2.377 1.00 0.00 C ATOM 770 OH TYR B 17 2.539 11.149 -3.024 1.00 0.00 O ATOM 0 H TYR B 17 0.942 4.108 0.683 1.00 0.00 H new ATOM 0 HA TYR B 17 2.212 4.949 -1.657 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.207 6.003 -0.687 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.125 6.522 0.714 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.015 6.901 -3.012 1.00 0.00 H new ATOM 0 HD2 TYR B 17 2.172 8.635 0.706 1.00 0.00 H new ATOM 0 HE1 TYR B 17 1.600 8.988 -4.167 1.00 0.00 H new ATOM 0 HE2 TYR B 17 2.755 10.723 -0.449 1.00 0.00 H new ATOM 0 HH TYR B 17 2.866 11.803 -2.372 1.00 0.00 H new ATOM 780 N ALA B 18 3.956 5.428 1.064 1.00 0.00 N ATOM 781 CA ALA B 18 5.267 5.821 1.564 1.00 0.00 C ATOM 782 C ALA B 18 6.363 4.919 1.011 1.00 0.00 C ATOM 783 O ALA B 18 7.341 5.399 0.438 1.00 0.00 O ATOM 784 CB ALA B 18 5.281 5.804 3.085 1.00 0.00 C ATOM 0 H ALA B 18 3.357 4.976 1.755 1.00 0.00 H new ATOM 0 HA ALA B 18 5.466 6.837 1.222 1.00 0.00 H new ATOM 0 HB1 ALA B 18 6.267 6.100 3.443 1.00 0.00 H new ATOM 0 HB2 ALA B 18 4.533 6.501 3.464 1.00 0.00 H new ATOM 0 HB3 ALA B 18 5.053 4.799 3.440 1.00 0.00 H new ATOM 790 N LEU B 19 6.198 3.610 1.180 1.00 0.00 N ATOM 791 CA LEU B 19 7.187 2.659 0.684 1.00 0.00 C ATOM 792 C LEU B 19 7.347 2.804 -0.823 1.00 0.00 C ATOM 793 O LEU B 19 8.450 3.007 -1.319 1.00 0.00 O ATOM 794 CB LEU B 19 6.798 1.216 1.025 1.00 0.00 C ATOM 795 CG LEU B 19 5.983 1.032 2.307 1.00 0.00 C ATOM 796 CD1 LEU B 19 5.832 -0.445 2.634 1.00 0.00 C ATOM 797 CD2 LEU B 19 6.635 1.771 3.467 1.00 0.00 C ATOM 0 H LEU B 19 5.398 3.187 1.651 1.00 0.00 H new ATOM 0 HA LEU B 19 8.135 2.882 1.174 1.00 0.00 H new ATOM 0 HB2 LEU B 19 6.227 0.807 0.192 1.00 0.00 H new ATOM 0 HB3 LEU B 19 7.709 0.624 1.108 1.00 0.00 H new ATOM 0 HG LEU B 19 4.991 1.453 2.146 1.00 0.00 H new ATOM 0 HD11 LEU B 19 5.250 -0.557 3.549 1.00 0.00 H new ATOM 0 HD12 LEU B 19 5.320 -0.949 1.814 1.00 0.00 H new ATOM 0 HD13 LEU B 19 6.817 -0.889 2.774 1.00 0.00 H new ATOM 0 HD21 LEU B 19 6.041 1.628 4.369 1.00 0.00 H new ATOM 0 HD22 LEU B 19 7.640 1.380 3.629 1.00 0.00 H new ATOM 0 HD23 LEU B 19 6.692 2.834 3.235 1.00 0.00 H new ATOM 809 N LYS B 20 6.232 2.713 -1.544 1.00 0.00 N ATOM 810 CA LYS B 20 6.236 2.841 -3.002 1.00 0.00 C ATOM 811 C LYS B 20 7.140 3.984 -3.462 1.00 0.00 C ATOM 812 O LYS B 20 7.682 3.954 -4.566 1.00 0.00 O ATOM 813 CB LYS B 20 4.812 3.077 -3.509 1.00 0.00 C ATOM 814 CG LYS B 20 4.478 2.301 -4.772 1.00 0.00 C ATOM 815 CD LYS B 20 2.975 2.144 -4.947 1.00 0.00 C ATOM 816 CE LYS B 20 2.578 2.171 -6.415 1.00 0.00 C ATOM 817 NZ LYS B 20 1.386 3.031 -6.652 1.00 0.00 N ATOM 0 H LYS B 20 5.309 2.550 -1.141 1.00 0.00 H new ATOM 0 HA LYS B 20 6.626 1.912 -3.417 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.106 2.801 -2.726 1.00 0.00 H new ATOM 0 HB3 LYS B 20 4.675 4.141 -3.700 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.895 2.816 -5.638 1.00 0.00 H new ATOM 0 HG3 LYS B 20 4.946 1.317 -4.731 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.652 1.204 -4.499 1.00 0.00 H new ATOM 0 HD3 LYS B 20 2.460 2.944 -4.415 1.00 0.00 H new ATOM 0 HE2 LYS B 20 3.414 2.537 -7.011 1.00 0.00 H new ATOM 0 HE3 LYS B 20 2.367 1.156 -6.753 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 1.148 3.023 -7.664 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 0.581 2.667 -6.104 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 1.596 4.005 -6.354 1.00 0.00 H new ATOM 831 N GLN B 21 7.286 4.994 -2.611 1.00 0.00 N ATOM 832 CA GLN B 21 8.111 6.152 -2.933 1.00 0.00 C ATOM 833 C GLN B 21 9.578 5.928 -2.558 1.00 0.00 C ATOM 834 O GLN B 21 10.480 6.347 -3.283 1.00 0.00 O ATOM 835 CB GLN B 21 7.573 7.390 -2.212 1.00 0.00 C ATOM 836 CG GLN B 21 8.399 8.645 -2.450 1.00 0.00 C ATOM 837 CD GLN B 21 7.871 9.843 -1.685 1.00 0.00 C ATOM 838 OE1 GLN B 21 7.680 9.783 -0.470 1.00 0.00 O ATOM 839 NE2 GLN B 21 7.632 10.939 -2.394 1.00 0.00 N ATOM 0 H GLN B 21 6.843 5.034 -1.693 1.00 0.00 H new ATOM 0 HA GLN B 21 8.064 6.304 -4.011 1.00 0.00 H new ATOM 0 HB2 GLN B 21 6.549 7.573 -2.538 1.00 0.00 H new ATOM 0 HB3 GLN B 21 7.536 7.188 -1.141 1.00 0.00 H new ATOM 0 HG2 GLN B 21 9.432 8.457 -2.156 1.00 0.00 H new ATOM 0 HG3 GLN B 21 8.407 8.874 -3.516 1.00 0.00 H new ATOM 0 HE21 GLN B 21 7.805 10.944 -3.399 1.00 0.00 H new ATOM 0 HE22 GLN B 21 7.276 11.777 -1.934 1.00 0.00 H new ATOM 848 N LYS B 22 9.812 5.288 -1.415 1.00 0.00 N ATOM 849 CA LYS B 22 11.173 5.039 -0.942 1.00 0.00 C ATOM 850 C LYS B 22 11.735 3.704 -1.436 1.00 0.00 C ATOM 851 O LYS B 22 12.950 3.505 -1.434 1.00 0.00 O ATOM 852 CB LYS B 22 11.212 5.078 0.586 1.00 0.00 C ATOM 853 CG LYS B 22 10.327 4.031 1.243 1.00 0.00 C ATOM 854 CD LYS B 22 11.102 3.189 2.245 1.00 0.00 C ATOM 855 CE LYS B 22 11.650 4.039 3.380 1.00 0.00 C ATOM 856 NZ LYS B 22 10.678 4.162 4.502 1.00 0.00 N ATOM 0 H LYS B 22 9.080 4.933 -0.800 1.00 0.00 H new ATOM 0 HA LYS B 22 11.801 5.829 -1.354 1.00 0.00 H new ATOM 0 HB2 LYS B 22 12.240 4.934 0.919 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.903 6.067 0.924 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.495 4.522 1.747 1.00 0.00 H new ATOM 0 HG3 LYS B 22 9.899 3.384 0.477 1.00 0.00 H new ATOM 0 HD2 LYS B 22 10.452 2.414 2.651 1.00 0.00 H new ATOM 0 HD3 LYS B 22 11.924 2.683 1.738 1.00 0.00 H new ATOM 0 HE2 LYS B 22 12.576 3.598 3.749 1.00 0.00 H new ATOM 0 HE3 LYS B 22 11.897 5.032 3.003 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 11.090 4.749 5.255 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 9.803 4.606 4.156 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 10.461 3.217 4.879 1.00 0.00 H new ATOM 870 N VAL B 23 10.857 2.788 -1.844 1.00 0.00 N ATOM 871 CA VAL B 23 11.284 1.470 -2.320 1.00 0.00 C ATOM 872 C VAL B 23 12.512 1.569 -3.226 1.00 0.00 C ATOM 873 O VAL B 23 13.574 1.032 -2.908 1.00 0.00 O ATOM 874 CB VAL B 23 10.154 0.742 -3.081 1.00 0.00 C ATOM 875 CG1 VAL B 23 10.648 -0.589 -3.635 1.00 0.00 C ATOM 876 CG2 VAL B 23 8.949 0.527 -2.175 1.00 0.00 C ATOM 0 H VAL B 23 9.847 2.933 -1.855 1.00 0.00 H new ATOM 0 HA VAL B 23 11.541 0.894 -1.431 1.00 0.00 H new ATOM 0 HB VAL B 23 9.848 1.370 -3.918 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.836 -1.085 -4.167 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.477 -0.413 -4.320 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.984 -1.222 -2.814 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.164 0.013 -2.730 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.242 -0.077 -1.317 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.577 1.491 -1.829 1.00 0.00 H new ATOM 886 N GLN B 24 12.360 2.255 -4.354 1.00 0.00 N ATOM 887 CA GLN B 24 13.457 2.420 -5.301 1.00 0.00 C ATOM 888 C GLN B 24 14.634 3.144 -4.654 1.00 0.00 C ATOM 889 O GLN B 24 15.788 2.925 -5.021 1.00 0.00 O ATOM 890 CB GLN B 24 12.984 3.191 -6.534 1.00 0.00 C ATOM 891 CG GLN B 24 12.409 4.561 -6.211 1.00 0.00 C ATOM 892 CD GLN B 24 13.132 5.682 -6.932 1.00 0.00 C ATOM 893 OE1 GLN B 24 12.575 6.321 -7.825 1.00 0.00 O ATOM 894 NE2 GLN B 24 14.379 5.926 -6.548 1.00 0.00 N ATOM 0 H GLN B 24 11.489 2.705 -4.635 1.00 0.00 H new ATOM 0 HA GLN B 24 13.789 1.428 -5.607 1.00 0.00 H new ATOM 0 HB2 GLN B 24 13.822 3.310 -7.221 1.00 0.00 H new ATOM 0 HB3 GLN B 24 12.228 2.602 -7.053 1.00 0.00 H new ATOM 0 HG2 GLN B 24 11.353 4.581 -6.482 1.00 0.00 H new ATOM 0 HG3 GLN B 24 12.465 4.730 -5.136 1.00 0.00 H new ATOM 0 HE21 GLN B 24 14.801 5.371 -5.803 1.00 0.00 H new ATOM 0 HE22 GLN B 24 14.915 6.668 -6.998 1.00 0.00 H new ATOM 903 N ALA B 25 14.334 4.009 -3.690 1.00 0.00 N ATOM 904 CA ALA B 25 15.368 4.766 -2.994 1.00 0.00 C ATOM 905 C ALA B 25 16.233 3.853 -2.132 1.00 0.00 C ATOM 906 O ALA B 25 17.425 4.101 -1.952 1.00 0.00 O ATOM 907 CB ALA B 25 14.738 5.858 -2.143 1.00 0.00 C ATOM 0 H ALA B 25 13.384 4.203 -3.373 1.00 0.00 H new ATOM 0 HA ALA B 25 16.011 5.229 -3.743 1.00 0.00 H new ATOM 0 HB1 ALA B 25 15.521 6.416 -1.629 1.00 0.00 H new ATOM 0 HB2 ALA B 25 14.170 6.535 -2.781 1.00 0.00 H new ATOM 0 HB3 ALA B 25 14.071 5.407 -1.408 1.00 0.00 H new ATOM 913 N LEU B 26 15.625 2.798 -1.599 1.00 0.00 N ATOM 914 CA LEU B 26 16.342 1.849 -0.754 1.00 0.00 C ATOM 915 C LEU B 26 17.283 0.983 -1.584 1.00 0.00 C ATOM 916 O LEU B 26 18.484 0.921 -1.317 1.00 0.00 O ATOM 917 CB LEU B 26 15.353 0.963 0.006 1.00 0.00 C ATOM 918 CG LEU B 26 14.344 1.713 0.876 1.00 0.00 C ATOM 919 CD1 LEU B 26 13.450 0.734 1.620 1.00 0.00 C ATOM 920 CD2 LEU B 26 15.063 2.632 1.854 1.00 0.00 C ATOM 0 H LEU B 26 14.638 2.579 -1.737 1.00 0.00 H new ATOM 0 HA LEU B 26 16.937 2.416 -0.038 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.806 0.355 -0.715 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.916 0.277 0.639 1.00 0.00 H new ATOM 0 HG LEU B 26 13.717 2.325 0.228 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.738 1.286 2.234 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.909 0.118 0.902 1.00 0.00 H new ATOM 0 HD13 LEU B 26 14.061 0.096 2.258 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.330 3.158 2.465 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.714 2.040 2.497 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.660 3.356 1.300 1.00 0.00 H new ATOM 932 N ARG B 27 16.731 0.313 -2.589 1.00 0.00 N ATOM 933 CA ARG B 27 17.521 -0.553 -3.457 1.00 0.00 C ATOM 934 C ARG B 27 18.567 0.249 -4.225 1.00 0.00 C ATOM 935 O ARG B 27 19.718 -0.170 -4.347 1.00 0.00 O ATOM 936 CB ARG B 27 16.610 -1.295 -4.438 1.00 0.00 C ATOM 937 CG ARG B 27 15.715 -0.376 -5.253 1.00 0.00 C ATOM 938 CD ARG B 27 14.344 -0.991 -5.481 1.00 0.00 C ATOM 939 NE ARG B 27 13.900 -0.840 -6.865 1.00 0.00 N ATOM 940 CZ ARG B 27 12.939 -1.576 -7.420 1.00 0.00 C ATOM 941 NH1 ARG B 27 12.318 -2.512 -6.712 1.00 0.00 N ATOM 942 NH2 ARG B 27 12.599 -1.375 -8.685 1.00 0.00 N ATOM 0 H ARG B 27 15.739 0.353 -2.823 1.00 0.00 H new ATOM 0 HA ARG B 27 18.037 -1.279 -2.829 1.00 0.00 H new ATOM 0 HB2 ARG B 27 17.226 -1.885 -5.117 1.00 0.00 H new ATOM 0 HB3 ARG B 27 15.987 -1.996 -3.883 1.00 0.00 H new ATOM 0 HG2 ARG B 27 15.606 0.578 -4.737 1.00 0.00 H new ATOM 0 HG3 ARG B 27 16.185 -0.167 -6.214 1.00 0.00 H new ATOM 0 HD2 ARG B 27 14.374 -2.050 -5.223 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.620 -0.521 -4.815 1.00 0.00 H new ATOM 0 HE ARG B 27 14.353 -0.129 -7.440 1.00 0.00 H new ATOM 0 HH11 ARG B 27 12.576 -2.670 -5.738 1.00 0.00 H new ATOM 0 HH12 ARG B 27 11.583 -3.073 -7.142 1.00 0.00 H new ATOM 0 HH21 ARG B 27 13.073 -0.657 -9.233 1.00 0.00 H new ATOM 0 HH22 ARG B 27 11.863 -1.938 -9.111 1.00 0.00 H new ATOM 956 N HIS B 28 18.160 1.403 -4.744 1.00 0.00 N ATOM 957 CA HIS B 28 19.063 2.262 -5.501 1.00 0.00 C ATOM 958 C HIS B 28 20.141 2.853 -4.598 1.00 0.00 C ATOM 959 O HIS B 28 21.322 2.538 -4.738 1.00 0.00 O ATOM 960 CB HIS B 28 18.280 3.386 -6.182 1.00 0.00 C ATOM 961 CG HIS B 28 19.036 4.059 -7.286 1.00 0.00 C ATOM 962 ND1 HIS B 28 18.549 5.122 -8.013 1.00 0.00 N ATOM 963 CD2 HIS B 28 20.273 3.800 -7.783 1.00 0.00 C ATOM 964 CE1 HIS B 28 19.482 5.468 -8.911 1.00 0.00 C ATOM 965 NE2 HIS B 28 20.548 4.697 -8.811 1.00 0.00 N ATOM 0 H HIS B 28 17.211 1.765 -4.654 1.00 0.00 H new ATOM 0 HA HIS B 28 19.549 1.652 -6.263 1.00 0.00 H new ATOM 0 HB2 HIS B 28 17.352 2.979 -6.584 1.00 0.00 H new ATOM 0 HB3 HIS B 28 18.005 4.130 -5.435 1.00 0.00 H new ATOM 0 HD2 HIS B 28 20.937 3.022 -7.436 1.00 0.00 H new ATOM 0 HE1 HIS B 28 19.375 6.273 -9.623 1.00 0.00 H new ATOM 0 HE2 HIS B 28 21.399 4.748 -9.372 1.00 0.00 H new ATOM 973 N LYS B 29 19.725 3.712 -3.672 1.00 0.00 N ATOM 974 CA LYS B 29 20.657 4.348 -2.747 1.00 0.00 C ATOM 975 C LYS B 29 20.894 3.468 -1.523 1.00 0.00 C ATOM 976 O LYS B 29 19.950 2.956 -0.922 1.00 0.00 O ATOM 977 CB LYS B 29 20.125 5.717 -2.314 1.00 0.00 C ATOM 978 CG LYS B 29 21.159 6.827 -2.410 1.00 0.00 C ATOM 979 CD LYS B 29 20.840 7.969 -1.458 1.00 0.00 C ATOM 980 CE LYS B 29 21.930 9.029 -1.473 1.00 0.00 C ATOM 981 NZ LYS B 29 22.292 9.433 -2.860 1.00 0.00 N ATOM 0 H LYS B 29 18.750 3.983 -3.542 1.00 0.00 H new ATOM 0 HA LYS B 29 21.608 4.484 -3.263 1.00 0.00 H new ATOM 0 HB2 LYS B 29 19.266 5.977 -2.933 1.00 0.00 H new ATOM 0 HB3 LYS B 29 19.769 5.651 -1.286 1.00 0.00 H new ATOM 0 HG2 LYS B 29 22.147 6.426 -2.182 1.00 0.00 H new ATOM 0 HG3 LYS B 29 21.196 7.204 -3.432 1.00 0.00 H new ATOM 0 HD2 LYS B 29 19.888 8.421 -1.736 1.00 0.00 H new ATOM 0 HD3 LYS B 29 20.724 7.579 -0.447 1.00 0.00 H new ATOM 0 HE2 LYS B 29 21.594 9.904 -0.916 1.00 0.00 H new ATOM 0 HE3 LYS B 29 22.815 8.647 -0.963 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 22.853 10.308 -2.831 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 22.851 8.678 -3.307 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 21.425 9.595 -3.412 1.00 0.00 H new ATOM 995 N GLY B 30 22.161 3.299 -1.159 1.00 0.00 N ATOM 996 CA GLY B 30 22.500 2.482 -0.009 1.00 0.00 C ATOM 997 C GLY B 30 23.938 2.669 0.432 1.00 0.00 C ATOM 998 O GLY B 30 24.205 3.314 1.446 1.00 0.00 O ATOM 0 H GLY B 30 22.959 3.714 -1.640 1.00 0.00 H new ATOM 0 HA2 GLY B 30 21.835 2.730 0.818 1.00 0.00 H new ATOM 0 HA3 GLY B 30 22.331 1.433 -0.250 1.00 0.00 H new HETATM 1002 N NH2 B 31 24.871 2.106 -0.328 1.00 0.00 N TER 1005 NH2 B 31