USER MOD reduce.3.24.130724 H: found=0, std=0, add=507, rem=0, adj=3 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 Set 1.1: B 24 GLN : amide:sc= -0.0201 X(o=-2.3,f=-2.3) USER MOD Set 1.2: B 28 HIS : no HD1:sc= -2.27 X(o=-2.3,f=-2.5!) USER MOD Single : A 4 GLN : amide:sc= -0.229 X(o=-0.23,f=-0.15) USER MOD Single : A 7 LYS NZ :NH3+ -153:sc= -0.148 (180deg=-0.639) USER MOD Single : A 11 GLN : amide:sc= -0.352 X(o=-0.35,f=-0.077) USER MOD Single : A 16 ASN : amide:sc= -2.89! C(o=-2.9!,f=-2.8!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0131 X(o=-0.013,f=-0.32) USER MOD Single : A 21 GLN : amide:sc= -0.466 X(o=-0.47,f=-0.47) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 HIS : no HD1:sc= -0.0248 X(o=-0.025,f=0) USER MOD Single : B 3 GLN : amide:sc= 0 X(o=0,f=-0.077) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 16 ASN : amide:sc= -2.56 K(o=-2.6,f=-4.2!) 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= -0.261 K(o=-0.26,f=-1.2!) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -19.769 4.311 -4.553 1.00 0.00 C HETATM 2 O ACE A 0 -20.753 4.226 -3.817 1.00 0.00 O HETATM 3 CH3 ACE A 0 -18.905 5.567 -4.562 1.00 0.00 C HETATM 0 H1 ACE A 0 -17.885 5.309 -4.278 1.00 0.00 H new HETATM 0 H2 ACE A 0 -18.905 6.001 -5.562 1.00 0.00 H new HETATM 0 H3 ACE A 0 -19.307 6.290 -3.852 1.00 0.00 H new ATOM 7 N GLU A 1 -19.395 3.336 -5.375 1.00 0.00 N ATOM 8 CA GLU A 1 -20.133 2.084 -5.462 1.00 0.00 C ATOM 9 C GLU A 1 -19.589 1.065 -4.468 1.00 0.00 C ATOM 10 O GLU A 1 -18.399 1.061 -4.154 1.00 0.00 O ATOM 11 CB GLU A 1 -20.058 1.521 -6.883 1.00 0.00 C ATOM 12 CG GLU A 1 -21.264 1.873 -7.739 1.00 0.00 C ATOM 13 CD GLU A 1 -21.077 1.493 -9.195 1.00 0.00 C ATOM 14 OE1 GLU A 1 -20.305 0.550 -9.467 1.00 0.00 O ATOM 15 OE2 GLU A 1 -21.703 2.139 -10.062 1.00 0.00 O ATOM 0 H GLU A 1 -18.584 3.390 -5.991 1.00 0.00 H new ATOM 0 HA GLU A 1 -21.175 2.286 -5.215 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -19.157 1.897 -7.367 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -19.963 0.436 -6.831 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -22.145 1.366 -7.345 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -21.455 2.944 -7.668 1.00 0.00 H new ATOM 22 N VAL A 2 -20.471 0.205 -3.978 1.00 0.00 N ATOM 23 CA VAL A 2 -20.090 -0.825 -3.018 1.00 0.00 C ATOM 24 C VAL A 2 -18.963 -1.697 -3.561 1.00 0.00 C ATOM 25 O VAL A 2 -17.972 -1.946 -2.875 1.00 0.00 O ATOM 26 CB VAL A 2 -21.289 -1.721 -2.654 1.00 0.00 C ATOM 27 CG1 VAL A 2 -20.920 -2.683 -1.535 1.00 0.00 C ATOM 28 CG2 VAL A 2 -22.489 -0.873 -2.263 1.00 0.00 C ATOM 0 H VAL A 2 -21.459 0.199 -4.230 1.00 0.00 H new ATOM 0 HA VAL A 2 -19.744 -0.310 -2.122 1.00 0.00 H new ATOM 0 HB VAL A 2 -21.558 -2.309 -3.532 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -21.780 -3.307 -1.293 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -20.093 -3.315 -1.857 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -20.622 -2.117 -0.652 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -23.327 -1.523 -2.009 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -22.234 -0.257 -1.401 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -22.768 -0.231 -3.098 1.00 0.00 H new ATOM 38 N ALA A 3 -19.121 -2.157 -4.799 1.00 0.00 N ATOM 39 CA ALA A 3 -18.115 -3.001 -5.433 1.00 0.00 C ATOM 40 C ALA A 3 -16.851 -2.206 -5.741 1.00 0.00 C ATOM 41 O ALA A 3 -15.739 -2.727 -5.647 1.00 0.00 O ATOM 42 CB ALA A 3 -18.671 -3.623 -6.704 1.00 0.00 C ATOM 0 H ALA A 3 -19.935 -1.960 -5.381 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.854 -3.798 -4.737 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.908 -4.250 -7.166 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.542 -4.231 -6.461 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.961 -2.834 -7.398 1.00 0.00 H new ATOM 48 N GLN A 4 -17.027 -0.941 -6.110 1.00 0.00 N ATOM 49 CA GLN A 4 -15.899 -0.074 -6.433 1.00 0.00 C ATOM 50 C GLN A 4 -14.915 0.000 -5.269 1.00 0.00 C ATOM 51 O GLN A 4 -13.700 0.013 -5.470 1.00 0.00 O ATOM 52 CB GLN A 4 -16.395 1.330 -6.789 1.00 0.00 C ATOM 53 CG GLN A 4 -16.505 1.573 -8.285 1.00 0.00 C ATOM 54 CD GLN A 4 -15.158 1.565 -8.979 1.00 0.00 C ATOM 55 OE1 GLN A 4 -14.940 0.811 -9.928 1.00 0.00 O ATOM 56 NE2 GLN A 4 -14.243 2.405 -8.509 1.00 0.00 N ATOM 0 H GLN A 4 -17.940 -0.494 -6.193 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.381 -0.499 -7.293 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -17.371 1.489 -6.330 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.717 2.066 -6.358 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -17.142 0.807 -8.728 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -16.993 2.532 -8.458 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -14.466 3.013 -7.721 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -13.318 2.443 -8.937 1.00 0.00 H new ATOM 65 N LEU A 5 -15.447 0.046 -4.053 1.00 0.00 N ATOM 66 CA LEU A 5 -14.615 0.115 -2.858 1.00 0.00 C ATOM 67 C LEU A 5 -13.894 -1.207 -2.620 1.00 0.00 C ATOM 68 O LEU A 5 -12.782 -1.233 -2.093 1.00 0.00 O ATOM 69 CB LEU A 5 -15.468 0.472 -1.639 1.00 0.00 C ATOM 70 CG LEU A 5 -16.239 1.789 -1.752 1.00 0.00 C ATOM 71 CD1 LEU A 5 -17.265 1.904 -0.636 1.00 0.00 C ATOM 72 CD2 LEU A 5 -15.279 2.968 -1.721 1.00 0.00 C ATOM 0 H LEU A 5 -16.450 0.037 -3.869 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.867 0.893 -3.010 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -16.180 -0.334 -1.464 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.821 0.521 -0.763 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.768 1.800 -2.705 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.804 2.847 -0.733 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.970 1.075 -0.703 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.758 1.873 0.329 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.842 3.898 -1.802 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.724 2.961 -0.783 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.582 2.892 -2.556 1.00 0.00 H new ATOM 84 N GLU A 6 -14.534 -2.302 -3.015 1.00 0.00 N ATOM 85 CA GLU A 6 -13.955 -3.629 -2.848 1.00 0.00 C ATOM 86 C GLU A 6 -12.670 -3.765 -3.654 1.00 0.00 C ATOM 87 O GLU A 6 -11.697 -4.363 -3.194 1.00 0.00 O ATOM 88 CB GLU A 6 -14.955 -4.701 -3.283 1.00 0.00 C ATOM 89 CG GLU A 6 -15.897 -5.140 -2.175 1.00 0.00 C ATOM 90 CD GLU A 6 -16.838 -6.246 -2.612 1.00 0.00 C ATOM 91 OE1 GLU A 6 -16.347 -7.271 -3.131 1.00 0.00 O ATOM 92 OE2 GLU A 6 -18.063 -6.087 -2.437 1.00 0.00 O ATOM 0 H GLU A 6 -15.455 -2.296 -3.454 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.719 -3.766 -1.793 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.543 -4.320 -4.118 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.407 -5.570 -3.648 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.313 -5.482 -1.321 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.481 -4.283 -1.839 1.00 0.00 H new ATOM 99 N LYS A 7 -12.672 -3.208 -4.860 1.00 0.00 N ATOM 100 CA LYS A 7 -11.504 -3.269 -5.729 1.00 0.00 C ATOM 101 C LYS A 7 -10.426 -2.303 -5.253 1.00 0.00 C ATOM 102 O LYS A 7 -9.234 -2.552 -5.430 1.00 0.00 O ATOM 103 CB LYS A 7 -11.890 -2.950 -7.178 1.00 0.00 C ATOM 104 CG LYS A 7 -13.263 -3.469 -7.583 1.00 0.00 C ATOM 105 CD LYS A 7 -13.408 -4.958 -7.311 1.00 0.00 C ATOM 106 CE LYS A 7 -13.192 -5.778 -8.572 1.00 0.00 C ATOM 107 NZ LYS A 7 -14.228 -5.497 -9.603 1.00 0.00 N ATOM 0 H LYS A 7 -13.469 -2.710 -5.257 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.107 -4.283 -5.687 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -11.865 -1.870 -7.320 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.141 -3.377 -7.845 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -14.033 -2.923 -7.037 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.426 -3.276 -8.643 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -12.689 -5.262 -6.551 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.401 -5.161 -6.910 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -12.205 -5.561 -8.981 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.207 -6.839 -8.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -14.345 -6.331 -10.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.132 -5.280 -9.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -13.932 -4.684 -10.180 1.00 0.00 H new ATOM 121 N GLU A 8 -10.852 -1.201 -4.641 1.00 0.00 N ATOM 122 CA GLU A 8 -9.918 -0.203 -4.135 1.00 0.00 C ATOM 123 C GLU A 8 -8.962 -0.824 -3.118 1.00 0.00 C ATOM 124 O GLU A 8 -7.847 -0.341 -2.925 1.00 0.00 O ATOM 125 CB GLU A 8 -10.675 0.962 -3.502 1.00 0.00 C ATOM 126 CG GLU A 8 -9.836 2.221 -3.350 1.00 0.00 C ATOM 127 CD GLU A 8 -10.608 3.365 -2.723 1.00 0.00 C ATOM 128 OE1 GLU A 8 -10.677 3.422 -1.477 1.00 0.00 O ATOM 129 OE2 GLU A 8 -11.144 4.205 -3.477 1.00 0.00 O ATOM 0 H GLU A 8 -11.835 -0.978 -4.485 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.333 0.173 -4.974 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.550 1.190 -4.111 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.040 0.658 -2.521 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.962 1.999 -2.738 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.469 2.529 -4.329 1.00 0.00 H new ATOM 136 N VAL A 9 -9.405 -1.904 -2.478 1.00 0.00 N ATOM 137 CA VAL A 9 -8.586 -2.596 -1.491 1.00 0.00 C ATOM 138 C VAL A 9 -7.600 -3.531 -2.180 1.00 0.00 C ATOM 139 O VAL A 9 -6.390 -3.441 -1.968 1.00 0.00 O ATOM 140 CB VAL A 9 -9.453 -3.405 -0.503 1.00 0.00 C ATOM 141 CG1 VAL A 9 -8.582 -4.159 0.493 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.426 -2.490 0.222 1.00 0.00 C ATOM 0 H VAL A 9 -10.326 -2.317 -2.626 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.040 -1.837 -0.931 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.025 -4.137 -1.073 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.216 -4.721 1.178 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.928 -4.847 -0.043 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.977 -3.449 1.058 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.030 -3.076 0.915 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.870 -1.733 0.776 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.077 -2.003 -0.504 1.00 0.00 H new ATOM 152 N ALA A 10 -8.123 -4.424 -3.016 1.00 0.00 N ATOM 153 CA ALA A 10 -7.285 -5.365 -3.748 1.00 0.00 C ATOM 154 C ALA A 10 -6.198 -4.628 -4.521 1.00 0.00 C ATOM 155 O ALA A 10 -5.133 -5.181 -4.799 1.00 0.00 O ATOM 156 CB ALA A 10 -8.132 -6.208 -4.690 1.00 0.00 C ATOM 0 H ALA A 10 -9.122 -4.515 -3.202 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.803 -6.028 -3.029 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.491 -6.906 -5.229 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.871 -6.765 -4.115 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.641 -5.558 -5.402 1.00 0.00 H new ATOM 162 N GLN A 11 -6.473 -3.371 -4.858 1.00 0.00 N ATOM 163 CA GLN A 11 -5.521 -2.547 -5.589 1.00 0.00 C ATOM 164 C GLN A 11 -4.277 -2.293 -4.743 1.00 0.00 C ATOM 165 O GLN A 11 -3.151 -2.448 -5.214 1.00 0.00 O ATOM 166 CB GLN A 11 -6.170 -1.218 -5.986 1.00 0.00 C ATOM 167 CG GLN A 11 -5.224 -0.266 -6.702 1.00 0.00 C ATOM 168 CD GLN A 11 -5.850 0.364 -7.931 1.00 0.00 C ATOM 169 OE1 GLN A 11 -5.794 1.580 -8.117 1.00 0.00 O ATOM 170 NE2 GLN A 11 -6.453 -0.463 -8.777 1.00 0.00 N ATOM 0 H GLN A 11 -7.351 -2.902 -4.635 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.224 -3.078 -6.493 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.025 -1.420 -6.631 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.554 -0.729 -5.091 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.915 0.520 -6.013 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.323 -0.806 -6.994 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.475 -1.464 -8.583 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.894 -0.097 -9.621 1.00 0.00 H new ATOM 179 N LEU A 12 -4.491 -1.906 -3.489 1.00 0.00 N ATOM 180 CA LEU A 12 -3.387 -1.636 -2.575 1.00 0.00 C ATOM 181 C LEU A 12 -2.927 -2.919 -1.892 1.00 0.00 C ATOM 182 O LEU A 12 -1.735 -3.213 -1.846 1.00 0.00 O ATOM 183 CB LEU A 12 -3.802 -0.608 -1.521 1.00 0.00 C ATOM 184 CG LEU A 12 -4.422 0.676 -2.075 1.00 0.00 C ATOM 185 CD1 LEU A 12 -5.121 1.451 -0.968 1.00 0.00 C ATOM 186 CD2 LEU A 12 -3.358 1.535 -2.739 1.00 0.00 C ATOM 0 H LEU A 12 -5.417 -1.773 -3.083 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.559 -1.232 -3.157 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.516 -1.074 -0.843 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.926 -0.344 -0.929 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.165 0.406 -2.826 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.556 2.361 -1.380 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.910 0.836 -0.535 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.399 1.712 -0.195 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.815 2.445 -3.128 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.593 1.797 -2.008 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.901 0.980 -3.558 1.00 0.00 H new ATOM 198 N GLU A 13 -3.880 -3.681 -1.362 1.00 0.00 N ATOM 199 CA GLU A 13 -3.569 -4.935 -0.681 1.00 0.00 C ATOM 200 C GLU A 13 -2.595 -5.781 -1.498 1.00 0.00 C ATOM 201 O GLU A 13 -1.818 -6.560 -0.944 1.00 0.00 O ATOM 202 CB GLU A 13 -4.853 -5.725 -0.414 1.00 0.00 C ATOM 203 CG GLU A 13 -5.377 -5.568 1.003 1.00 0.00 C ATOM 204 CD GLU A 13 -6.298 -6.701 1.412 1.00 0.00 C ATOM 205 OE1 GLU A 13 -7.470 -6.698 0.980 1.00 0.00 O ATOM 206 OE2 GLU A 13 -5.848 -7.590 2.165 1.00 0.00 O ATOM 0 H GLU A 13 -4.874 -3.452 -1.391 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.094 -4.692 0.269 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.622 -5.401 -1.115 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.668 -6.781 -0.610 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.536 -5.521 1.695 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.912 -4.622 1.086 1.00 0.00 H new ATOM 213 N ALA A 14 -2.640 -5.621 -2.816 1.00 0.00 N ATOM 214 CA ALA A 14 -1.759 -6.367 -3.707 1.00 0.00 C ATOM 215 C ALA A 14 -0.415 -5.664 -3.865 1.00 0.00 C ATOM 216 O ALA A 14 0.616 -6.309 -4.052 1.00 0.00 O ATOM 217 CB ALA A 14 -2.422 -6.557 -5.063 1.00 0.00 C ATOM 0 H ALA A 14 -3.277 -4.982 -3.291 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.576 -7.346 -3.264 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.754 -7.115 -5.719 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.354 -7.109 -4.938 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.634 -5.583 -5.504 1.00 0.00 H new ATOM 223 N GLU A 15 -0.433 -4.336 -3.788 1.00 0.00 N ATOM 224 CA GLU A 15 0.785 -3.544 -3.922 1.00 0.00 C ATOM 225 C GLU A 15 1.445 -3.326 -2.564 1.00 0.00 C ATOM 226 O GLU A 15 2.611 -3.667 -2.367 1.00 0.00 O ATOM 227 CB GLU A 15 0.471 -2.195 -4.572 1.00 0.00 C ATOM 228 CG GLU A 15 1.645 -1.597 -5.330 1.00 0.00 C ATOM 229 CD GLU A 15 2.825 -1.294 -4.430 1.00 0.00 C ATOM 230 OE1 GLU A 15 2.598 -0.932 -3.255 1.00 0.00 O ATOM 231 OE2 GLU A 15 3.976 -1.416 -4.898 1.00 0.00 O ATOM 0 H GLU A 15 -1.278 -3.786 -3.633 1.00 0.00 H new ATOM 0 HA GLU A 15 1.478 -4.094 -4.558 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.368 -2.318 -5.257 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.153 -1.494 -3.800 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.958 -2.288 -6.113 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.325 -0.680 -5.824 1.00 0.00 H new ATOM 238 N ASN A 16 0.689 -2.756 -1.628 1.00 0.00 N ATOM 239 CA ASN A 16 1.192 -2.491 -0.284 1.00 0.00 C ATOM 240 C ASN A 16 1.857 -3.730 0.311 1.00 0.00 C ATOM 241 O ASN A 16 2.933 -3.644 0.902 1.00 0.00 O ATOM 242 CB ASN A 16 0.045 -2.029 0.616 1.00 0.00 C ATOM 243 CG ASN A 16 0.497 -1.737 2.033 1.00 0.00 C ATOM 244 OD1 ASN A 16 1.691 -1.605 2.303 1.00 0.00 O ATOM 245 ND2 ASN A 16 -0.459 -1.636 2.946 1.00 0.00 N ATOM 0 H ASN A 16 -0.278 -2.468 -1.778 1.00 0.00 H new ATOM 0 HA ASN A 16 1.943 -1.704 -0.349 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.407 -1.133 0.191 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.728 -2.797 0.636 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.218 -1.441 3.918 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.436 -1.753 2.677 1.00 0.00 H new ATOM 252 N TYR A 17 1.209 -4.879 0.152 1.00 0.00 N ATOM 253 CA TYR A 17 1.738 -6.133 0.675 1.00 0.00 C ATOM 254 C TYR A 17 3.008 -6.543 -0.068 1.00 0.00 C ATOM 255 O TYR A 17 3.975 -6.998 0.541 1.00 0.00 O ATOM 256 CB TYR A 17 0.686 -7.240 0.564 1.00 0.00 C ATOM 257 CG TYR A 17 1.192 -8.608 0.967 1.00 0.00 C ATOM 258 CD1 TYR A 17 1.186 -9.010 2.296 1.00 0.00 C ATOM 259 CD2 TYR A 17 1.678 -9.496 0.015 1.00 0.00 C ATOM 260 CE1 TYR A 17 1.649 -10.258 2.667 1.00 0.00 C ATOM 261 CE2 TYR A 17 2.142 -10.746 0.377 1.00 0.00 C ATOM 262 CZ TYR A 17 2.126 -11.122 1.704 1.00 0.00 C ATOM 263 OH TYR A 17 2.588 -12.365 2.069 1.00 0.00 O ATOM 0 H TYR A 17 0.317 -4.968 -0.335 1.00 0.00 H new ATOM 0 HA TYR A 17 1.988 -5.983 1.725 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.168 -6.980 1.189 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.326 -7.285 -0.464 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.813 -8.336 3.053 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.693 -9.204 -1.025 1.00 0.00 H new ATOM 0 HE1 TYR A 17 1.637 -10.555 3.705 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.515 -11.425 -0.375 1.00 0.00 H new ATOM 0 HH TYR A 17 2.887 -12.850 1.272 1.00 0.00 H new ATOM 273 N GLN A 18 2.994 -6.381 -1.386 1.00 0.00 N ATOM 274 CA GLN A 18 4.142 -6.740 -2.212 1.00 0.00 C ATOM 275 C GLN A 18 5.382 -5.950 -1.803 1.00 0.00 C ATOM 276 O GLN A 18 6.504 -6.445 -1.907 1.00 0.00 O ATOM 277 CB GLN A 18 3.831 -6.492 -3.689 1.00 0.00 C ATOM 278 CG GLN A 18 4.702 -7.300 -4.637 1.00 0.00 C ATOM 279 CD GLN A 18 4.104 -7.416 -6.024 1.00 0.00 C ATOM 280 OE1 GLN A 18 2.924 -7.733 -6.179 1.00 0.00 O ATOM 281 NE2 GLN A 18 4.916 -7.162 -7.042 1.00 0.00 N ATOM 0 H GLN A 18 2.202 -6.004 -1.906 1.00 0.00 H new ATOM 0 HA GLN A 18 4.345 -7.800 -2.061 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.784 -6.732 -3.877 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.959 -5.431 -3.906 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.685 -6.834 -4.707 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.851 -8.298 -4.225 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.887 -6.903 -6.867 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.569 -7.226 -7.999 1.00 0.00 H new ATOM 290 N LEU A 19 5.175 -4.721 -1.342 1.00 0.00 N ATOM 291 CA LEU A 19 6.281 -3.867 -0.922 1.00 0.00 C ATOM 292 C LEU A 19 6.597 -4.066 0.555 1.00 0.00 C ATOM 293 O LEU A 19 7.757 -4.196 0.937 1.00 0.00 O ATOM 294 CB LEU A 19 5.947 -2.400 -1.185 1.00 0.00 C ATOM 295 CG LEU A 19 5.796 -2.022 -2.659 1.00 0.00 C ATOM 296 CD1 LEU A 19 5.542 -0.529 -2.804 1.00 0.00 C ATOM 297 CD2 LEU A 19 7.036 -2.430 -3.442 1.00 0.00 C ATOM 0 H LEU A 19 4.253 -4.294 -1.250 1.00 0.00 H new ATOM 0 HA LEU A 19 7.159 -4.146 -1.504 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.019 -2.156 -0.667 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.729 -1.781 -0.746 1.00 0.00 H new ATOM 0 HG LEU A 19 4.938 -2.558 -3.066 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.437 -0.279 -3.860 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.627 -0.263 -2.275 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.380 0.025 -2.381 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.912 -2.154 -4.489 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.909 -1.921 -3.033 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.176 -3.508 -3.365 1.00 0.00 H new ATOM 309 N GLU A 20 5.559 -4.088 1.385 1.00 0.00 N ATOM 310 CA GLU A 20 5.729 -4.271 2.825 1.00 0.00 C ATOM 311 C GLU A 20 6.679 -5.428 3.128 1.00 0.00 C ATOM 312 O GLU A 20 7.355 -5.436 4.157 1.00 0.00 O ATOM 313 CB GLU A 20 4.377 -4.521 3.491 1.00 0.00 C ATOM 314 CG GLU A 20 4.363 -4.214 4.979 1.00 0.00 C ATOM 315 CD GLU A 20 4.261 -5.464 5.832 1.00 0.00 C ATOM 316 OE1 GLU A 20 3.603 -6.429 5.394 1.00 0.00 O ATOM 317 OE2 GLU A 20 4.840 -5.476 6.939 1.00 0.00 O ATOM 0 H GLU A 20 4.590 -3.981 1.086 1.00 0.00 H new ATOM 0 HA GLU A 20 6.165 -3.357 3.228 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.620 -3.912 2.996 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.095 -5.563 3.341 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.271 -3.672 5.243 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.523 -3.557 5.203 1.00 0.00 H new ATOM 324 N GLN A 21 6.723 -6.403 2.226 1.00 0.00 N ATOM 325 CA GLN A 21 7.589 -7.563 2.396 1.00 0.00 C ATOM 326 C GLN A 21 8.920 -7.359 1.682 1.00 0.00 C ATOM 327 O GLN A 21 9.952 -7.870 2.116 1.00 0.00 O ATOM 328 CB GLN A 21 6.900 -8.817 1.860 1.00 0.00 C ATOM 329 CG GLN A 21 7.447 -10.112 2.440 1.00 0.00 C ATOM 330 CD GLN A 21 7.477 -10.107 3.956 1.00 0.00 C ATOM 331 OE1 GLN A 21 6.435 -10.134 4.610 1.00 0.00 O ATOM 332 NE2 GLN A 21 8.678 -10.072 4.523 1.00 0.00 N ATOM 0 H GLN A 21 6.169 -6.412 1.370 1.00 0.00 H new ATOM 0 HA GLN A 21 7.785 -7.687 3.461 1.00 0.00 H new ATOM 0 HB2 GLN A 21 5.833 -8.755 2.076 1.00 0.00 H new ATOM 0 HB3 GLN A 21 7.005 -8.843 0.775 1.00 0.00 H new ATOM 0 HG2 GLN A 21 6.836 -10.946 2.095 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.456 -10.278 2.061 1.00 0.00 H new ATOM 0 HE21 GLN A 21 9.516 -10.050 3.942 1.00 0.00 H new ATOM 0 HE22 GLN A 21 8.762 -10.067 5.540 1.00 0.00 H new ATOM 341 N GLU A 22 8.890 -6.608 0.587 1.00 0.00 N ATOM 342 CA GLU A 22 10.097 -6.339 -0.184 1.00 0.00 C ATOM 343 C GLU A 22 10.923 -5.236 0.472 1.00 0.00 C ATOM 344 O GLU A 22 12.140 -5.175 0.298 1.00 0.00 O ATOM 345 CB GLU A 22 9.736 -5.943 -1.618 1.00 0.00 C ATOM 346 CG GLU A 22 10.328 -6.865 -2.671 1.00 0.00 C ATOM 347 CD GLU A 22 9.884 -8.304 -2.500 1.00 0.00 C ATOM 348 OE1 GLU A 22 8.664 -8.537 -2.367 1.00 0.00 O ATOM 349 OE2 GLU A 22 10.756 -9.199 -2.501 1.00 0.00 O ATOM 0 H GLU A 22 8.045 -6.176 0.214 1.00 0.00 H new ATOM 0 HA GLU A 22 10.695 -7.250 -0.209 1.00 0.00 H new ATOM 0 HB2 GLU A 22 8.651 -5.936 -1.722 1.00 0.00 H new ATOM 0 HB3 GLU A 22 10.081 -4.926 -1.803 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.037 -6.514 -3.661 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.416 -6.816 -2.622 1.00 0.00 H new ATOM 356 N VAL A 23 10.255 -4.368 1.223 1.00 0.00 N ATOM 357 CA VAL A 23 10.928 -3.268 1.900 1.00 0.00 C ATOM 358 C VAL A 23 11.688 -3.760 3.128 1.00 0.00 C ATOM 359 O VAL A 23 12.670 -3.149 3.547 1.00 0.00 O ATOM 360 CB VAL A 23 9.928 -2.177 2.330 1.00 0.00 C ATOM 361 CG1 VAL A 23 10.663 -0.965 2.883 1.00 0.00 C ATOM 362 CG2 VAL A 23 9.033 -1.781 1.163 1.00 0.00 C ATOM 0 H VAL A 23 9.248 -4.405 1.378 1.00 0.00 H new ATOM 0 HA VAL A 23 11.634 -2.842 1.187 1.00 0.00 H new ATOM 0 HB VAL A 23 9.297 -2.582 3.121 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.940 -0.206 3.181 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.255 -1.262 3.749 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.321 -0.558 2.116 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.334 -1.010 1.486 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.646 -1.396 0.348 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.477 -2.653 0.818 1.00 0.00 H new ATOM 372 N ALA A 24 11.228 -4.866 3.701 1.00 0.00 N ATOM 373 CA ALA A 24 11.866 -5.436 4.881 1.00 0.00 C ATOM 374 C ALA A 24 13.300 -5.872 4.588 1.00 0.00 C ATOM 375 O ALA A 24 14.090 -6.087 5.508 1.00 0.00 O ATOM 376 CB ALA A 24 11.053 -6.613 5.399 1.00 0.00 C ATOM 0 H ALA A 24 10.416 -5.386 3.368 1.00 0.00 H new ATOM 0 HA ALA A 24 11.904 -4.662 5.647 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.539 -7.031 6.281 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.051 -6.275 5.663 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.986 -7.378 4.625 1.00 0.00 H new ATOM 382 N GLN A 25 13.634 -6.007 3.307 1.00 0.00 N ATOM 383 CA GLN A 25 14.975 -6.425 2.909 1.00 0.00 C ATOM 384 C GLN A 25 15.726 -5.292 2.215 1.00 0.00 C ATOM 385 O GLN A 25 16.945 -5.173 2.349 1.00 0.00 O ATOM 386 CB GLN A 25 14.896 -7.641 1.984 1.00 0.00 C ATOM 387 CG GLN A 25 13.951 -8.722 2.481 1.00 0.00 C ATOM 388 CD GLN A 25 14.613 -10.085 2.560 1.00 0.00 C ATOM 389 OE1 GLN A 25 14.757 -10.777 1.553 1.00 0.00 O ATOM 390 NE2 GLN A 25 15.020 -10.477 3.762 1.00 0.00 N ATOM 0 H GLN A 25 12.997 -5.834 2.530 1.00 0.00 H new ATOM 0 HA GLN A 25 15.524 -6.693 3.812 1.00 0.00 H new ATOM 0 HB2 GLN A 25 14.574 -7.315 0.995 1.00 0.00 H new ATOM 0 HB3 GLN A 25 15.893 -8.066 1.870 1.00 0.00 H new ATOM 0 HG2 GLN A 25 13.576 -8.447 3.467 1.00 0.00 H new ATOM 0 HG3 GLN A 25 13.089 -8.779 1.817 1.00 0.00 H new ATOM 0 HE21 GLN A 25 14.880 -9.871 4.570 1.00 0.00 H new ATOM 0 HE22 GLN A 25 15.472 -11.384 3.877 1.00 0.00 H new ATOM 399 N LEU A 26 14.998 -4.466 1.468 1.00 0.00 N ATOM 400 CA LEU A 26 15.607 -3.349 0.750 1.00 0.00 C ATOM 401 C LEU A 26 16.397 -2.447 1.696 1.00 0.00 C ATOM 402 O LEU A 26 17.552 -2.114 1.429 1.00 0.00 O ATOM 403 CB LEU A 26 14.534 -2.536 0.024 1.00 0.00 C ATOM 404 CG LEU A 26 13.901 -3.233 -1.182 1.00 0.00 C ATOM 405 CD1 LEU A 26 12.596 -2.554 -1.568 1.00 0.00 C ATOM 406 CD2 LEU A 26 14.869 -3.248 -2.357 1.00 0.00 C ATOM 0 H LEU A 26 13.989 -4.548 1.344 1.00 0.00 H new ATOM 0 HA LEU A 26 16.300 -3.761 0.017 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.746 -2.285 0.735 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.974 -1.596 -0.308 1.00 0.00 H new ATOM 0 HG LEU A 26 13.680 -4.264 -0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.161 -3.064 -2.428 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.901 -2.598 -0.730 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.790 -1.512 -1.824 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.403 -3.747 -3.206 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.123 -2.224 -2.633 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.776 -3.783 -2.075 1.00 0.00 H new ATOM 418 N GLU A 27 15.771 -2.056 2.801 1.00 0.00 N ATOM 419 CA GLU A 27 16.424 -1.193 3.781 1.00 0.00 C ATOM 420 C GLU A 27 17.157 -2.021 4.834 1.00 0.00 C ATOM 421 O GLU A 27 16.946 -1.845 6.034 1.00 0.00 O ATOM 422 CB GLU A 27 15.404 -0.269 4.457 1.00 0.00 C ATOM 423 CG GLU A 27 14.087 -0.947 4.802 1.00 0.00 C ATOM 424 CD GLU A 27 14.276 -2.239 5.573 1.00 0.00 C ATOM 425 OE1 GLU A 27 14.708 -3.238 4.959 1.00 0.00 O ATOM 426 OE2 GLU A 27 13.993 -2.252 6.790 1.00 0.00 O ATOM 0 H GLU A 27 14.816 -2.321 3.041 1.00 0.00 H new ATOM 0 HA GLU A 27 17.154 -0.581 3.251 1.00 0.00 H new ATOM 0 HB2 GLU A 27 15.843 0.134 5.370 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.204 0.577 3.799 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.475 -0.264 5.391 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.539 -1.154 3.883 1.00 0.00 H new ATOM 433 N HIS A 28 18.018 -2.923 4.376 1.00 0.00 N ATOM 434 CA HIS A 28 18.781 -3.777 5.278 1.00 0.00 C ATOM 435 C HIS A 28 19.856 -2.977 6.008 1.00 0.00 C ATOM 436 O HIS A 28 20.188 -3.270 7.156 1.00 0.00 O ATOM 437 CB HIS A 28 19.423 -4.929 4.504 1.00 0.00 C ATOM 438 CG HIS A 28 19.763 -6.109 5.360 1.00 0.00 C ATOM 439 ND1 HIS A 28 19.188 -7.352 5.217 1.00 0.00 N ATOM 440 CD2 HIS A 28 20.641 -6.219 6.389 1.00 0.00 C ATOM 441 CE1 HIS A 28 19.722 -8.161 6.143 1.00 0.00 C ATOM 442 NE2 HIS A 28 20.609 -7.521 6.880 1.00 0.00 N ATOM 0 H HIS A 28 18.205 -3.081 3.386 1.00 0.00 H new ATOM 0 HA HIS A 28 18.093 -4.185 6.018 1.00 0.00 H new ATOM 0 HB2 HIS A 28 18.744 -5.248 3.713 1.00 0.00 H new ATOM 0 HB3 HIS A 28 20.330 -4.569 4.019 1.00 0.00 H new ATOM 0 HD2 HIS A 28 21.265 -5.423 6.767 1.00 0.00 H new ATOM 0 HE1 HIS A 28 19.460 -9.201 6.269 1.00 0.00 H new ATOM 0 HE2 HIS A 28 21.158 -7.902 7.651 1.00 0.00 H new ATOM 450 N GLU A 29 20.395 -1.968 5.334 1.00 0.00 N ATOM 451 CA GLU A 29 21.433 -1.126 5.919 1.00 0.00 C ATOM 452 C GLU A 29 20.886 -0.331 7.101 1.00 0.00 C ATOM 453 O GLU A 29 21.396 -0.428 8.217 1.00 0.00 O ATOM 454 CB GLU A 29 22.001 -0.173 4.866 1.00 0.00 C ATOM 455 CG GLU A 29 23.496 0.060 5.000 1.00 0.00 C ATOM 456 CD GLU A 29 23.857 0.812 6.267 1.00 0.00 C ATOM 457 OE1 GLU A 29 23.514 2.009 6.364 1.00 0.00 O ATOM 458 OE2 GLU A 29 24.484 0.205 7.160 1.00 0.00 O ATOM 0 H GLU A 29 20.131 -1.713 4.382 1.00 0.00 H new ATOM 0 HA GLU A 29 22.232 -1.774 6.279 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.792 -0.574 3.874 1.00 0.00 H new ATOM 0 HB3 GLU A 29 21.485 0.784 4.938 1.00 0.00 H new ATOM 0 HG2 GLU A 29 24.012 -0.900 4.992 1.00 0.00 H new ATOM 0 HG3 GLU A 29 23.852 0.620 4.135 1.00 0.00 H new ATOM 465 N GLY A 30 19.848 0.458 6.846 1.00 0.00 N ATOM 466 CA GLY A 30 19.250 1.260 7.898 1.00 0.00 C ATOM 467 C GLY A 30 20.134 2.418 8.319 1.00 0.00 C ATOM 468 O GLY A 30 20.269 2.705 9.508 1.00 0.00 O ATOM 0 H GLY A 30 19.410 0.557 5.930 1.00 0.00 H new ATOM 0 HA2 GLY A 30 18.290 1.646 7.555 1.00 0.00 H new ATOM 0 HA3 GLY A 30 19.049 0.628 8.763 1.00 0.00 H new HETATM 472 N NH2 A 31 20.739 3.087 7.345 1.00 0.00 N TER 475 NH2 A 31 HETATM 476 C ACE B 0 -17.900 -4.304 3.006 1.00 0.00 C HETATM 477 O ACE B 0 -18.010 -4.380 1.782 1.00 0.00 O HETATM 478 CH3 ACE B 0 -16.937 -5.212 3.763 1.00 0.00 C HETATM 0 H1 ACE B 0 -16.202 -4.604 4.291 1.00 0.00 H new HETATM 0 H2 ACE B 0 -17.493 -5.814 4.482 1.00 0.00 H new HETATM 0 H3 ACE B 0 -16.426 -5.868 3.059 1.00 0.00 H new ATOM 482 N GLU B 1 -18.601 -3.448 3.742 1.00 0.00 N ATOM 483 CA GLU B 1 -19.559 -2.528 3.140 1.00 0.00 C ATOM 484 C GLU B 1 -18.895 -1.208 2.765 1.00 0.00 C ATOM 485 O GLU B 1 -17.668 -1.103 2.746 1.00 0.00 O ATOM 486 CB GLU B 1 -20.727 -2.270 4.096 1.00 0.00 C ATOM 487 CG GLU B 1 -21.225 -3.518 4.809 1.00 0.00 C ATOM 488 CD GLU B 1 -21.283 -3.348 6.315 1.00 0.00 C ATOM 489 OE1 GLU B 1 -20.376 -2.698 6.874 1.00 0.00 O ATOM 490 OE2 GLU B 1 -22.238 -3.864 6.933 1.00 0.00 O ATOM 0 H GLU B 1 -18.524 -3.372 4.756 1.00 0.00 H new ATOM 0 HA GLU B 1 -19.938 -2.992 2.230 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -20.419 -1.536 4.841 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -21.552 -1.829 3.536 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -22.218 -3.772 4.438 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -20.570 -4.355 4.567 1.00 0.00 H new ATOM 497 N VAL B 2 -19.717 -0.205 2.463 1.00 0.00 N ATOM 498 CA VAL B 2 -19.220 1.116 2.082 1.00 0.00 C ATOM 499 C VAL B 2 -18.067 1.562 2.978 1.00 0.00 C ATOM 500 O VAL B 2 -16.907 1.313 2.670 1.00 0.00 O ATOM 501 CB VAL B 2 -20.339 2.184 2.102 1.00 0.00 C ATOM 502 CG1 VAL B 2 -20.976 2.313 0.727 1.00 0.00 C ATOM 503 CG2 VAL B 2 -21.393 1.859 3.154 1.00 0.00 C ATOM 0 H VAL B 2 -20.734 -0.282 2.475 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.854 1.022 1.060 1.00 0.00 H new ATOM 0 HB VAL B 2 -19.887 3.140 2.367 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -21.761 3.068 0.759 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -20.218 2.608 0.001 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -21.406 1.355 0.434 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -22.166 2.627 3.144 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -21.841 0.890 2.933 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -20.926 1.826 4.139 1.00 0.00 H new ATOM 513 N GLN B 3 -18.391 2.218 4.083 1.00 0.00 N ATOM 514 CA GLN B 3 -17.380 2.696 5.018 1.00 0.00 C ATOM 515 C GLN B 3 -16.524 1.547 5.546 1.00 0.00 C ATOM 516 O GLN B 3 -15.334 1.718 5.802 1.00 0.00 O ATOM 517 CB GLN B 3 -18.039 3.442 6.183 1.00 0.00 C ATOM 518 CG GLN B 3 -18.847 2.546 7.111 1.00 0.00 C ATOM 519 CD GLN B 3 -20.269 3.035 7.303 1.00 0.00 C ATOM 520 OE1 GLN B 3 -21.215 2.448 6.776 1.00 0.00 O ATOM 521 NE2 GLN B 3 -20.429 4.114 8.060 1.00 0.00 N ATOM 0 H GLN B 3 -19.350 2.433 4.356 1.00 0.00 H new ATOM 0 HA GLN B 3 -16.728 3.384 4.480 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -17.266 3.946 6.763 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -18.693 4.217 5.782 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -18.866 1.534 6.707 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -18.351 2.492 8.080 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -19.617 4.569 8.477 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -21.364 4.488 8.224 1.00 0.00 H new ATOM 530 N ALA B 4 -17.136 0.378 5.710 1.00 0.00 N ATOM 531 CA ALA B 4 -16.423 -0.792 6.215 1.00 0.00 C ATOM 532 C ALA B 4 -15.211 -1.122 5.348 1.00 0.00 C ATOM 533 O ALA B 4 -14.214 -1.652 5.837 1.00 0.00 O ATOM 534 CB ALA B 4 -17.360 -1.985 6.303 1.00 0.00 C ATOM 0 H ALA B 4 -18.121 0.215 5.501 1.00 0.00 H new ATOM 0 HA ALA B 4 -16.060 -0.558 7.216 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -16.814 -2.849 6.681 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -18.183 -1.752 6.978 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -17.756 -2.211 5.313 1.00 0.00 H new ATOM 540 N LEU B 5 -15.298 -0.795 4.064 1.00 0.00 N ATOM 541 CA LEU B 5 -14.200 -1.047 3.136 1.00 0.00 C ATOM 542 C LEU B 5 -13.585 0.271 2.698 1.00 0.00 C ATOM 543 O LEU B 5 -12.366 0.434 2.657 1.00 0.00 O ATOM 544 CB LEU B 5 -14.699 -1.815 1.912 1.00 0.00 C ATOM 545 CG LEU B 5 -14.630 -3.339 2.020 1.00 0.00 C ATOM 546 CD1 LEU B 5 -15.465 -3.987 0.925 1.00 0.00 C ATOM 547 CD2 LEU B 5 -13.185 -3.815 1.943 1.00 0.00 C ATOM 0 H LEU B 5 -16.116 -0.355 3.641 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.446 -1.649 3.643 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.733 -1.528 1.721 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.116 -1.502 1.046 1.00 0.00 H new ATOM 0 HG LEU B 5 -15.038 -3.636 2.986 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -15.405 -5.072 1.016 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -16.503 -3.671 1.024 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.085 -3.683 -0.050 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -13.155 -4.902 2.022 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -12.751 -3.508 0.991 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -12.613 -3.376 2.761 1.00 0.00 H new ATOM 559 N LYS B 6 -14.461 1.207 2.383 1.00 0.00 N ATOM 560 CA LYS B 6 -14.077 2.539 1.951 1.00 0.00 C ATOM 561 C LYS B 6 -13.022 3.144 2.880 1.00 0.00 C ATOM 562 O LYS B 6 -12.142 3.880 2.434 1.00 0.00 O ATOM 563 CB LYS B 6 -15.330 3.415 1.925 1.00 0.00 C ATOM 564 CG LYS B 6 -15.053 4.906 1.795 1.00 0.00 C ATOM 565 CD LYS B 6 -15.844 5.525 0.653 1.00 0.00 C ATOM 566 CE LYS B 6 -17.294 5.767 1.041 1.00 0.00 C ATOM 567 NZ LYS B 6 -17.637 7.216 1.036 1.00 0.00 N ATOM 0 H LYS B 6 -15.470 1.063 2.420 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.635 2.482 0.956 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.961 3.101 1.093 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -15.898 3.242 2.839 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.309 5.407 2.729 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -13.988 5.066 1.629 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -15.383 6.468 0.360 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -15.804 4.868 -0.216 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -17.948 5.237 0.349 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -17.478 5.354 2.033 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -18.634 7.338 1.306 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -17.031 7.719 1.715 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -17.486 7.605 0.083 1.00 0.00 H new ATOM 581 N LYS B 7 -13.123 2.837 4.170 1.00 0.00 N ATOM 582 CA LYS B 7 -12.179 3.363 5.151 1.00 0.00 C ATOM 583 C LYS B 7 -10.978 2.434 5.324 1.00 0.00 C ATOM 584 O LYS B 7 -9.882 2.884 5.658 1.00 0.00 O ATOM 585 CB LYS B 7 -12.877 3.588 6.498 1.00 0.00 C ATOM 586 CG LYS B 7 -13.116 2.314 7.296 1.00 0.00 C ATOM 587 CD LYS B 7 -14.324 2.449 8.211 1.00 0.00 C ATOM 588 CE LYS B 7 -14.018 3.325 9.414 1.00 0.00 C ATOM 589 NZ LYS B 7 -15.259 3.768 10.108 1.00 0.00 N ATOM 0 H LYS B 7 -13.845 2.230 4.559 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.811 4.319 4.779 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -12.275 4.271 7.097 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -13.834 4.078 6.321 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -13.267 1.478 6.613 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -12.232 2.084 7.890 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -15.158 2.874 7.653 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -14.637 1.461 8.549 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -13.388 2.775 10.113 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -13.450 4.198 9.092 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -15.007 4.363 10.923 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -15.849 4.315 9.449 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -15.788 2.936 10.438 1.00 0.00 H new ATOM 603 N ARG B 8 -11.188 1.140 5.100 1.00 0.00 N ATOM 604 CA ARG B 8 -10.114 0.164 5.239 1.00 0.00 C ATOM 605 C ARG B 8 -9.026 0.394 4.190 1.00 0.00 C ATOM 606 O ARG B 8 -7.861 0.062 4.409 1.00 0.00 O ATOM 607 CB ARG B 8 -10.668 -1.265 5.144 1.00 0.00 C ATOM 608 CG ARG B 8 -10.798 -1.797 3.721 1.00 0.00 C ATOM 609 CD ARG B 8 -9.725 -2.830 3.408 1.00 0.00 C ATOM 610 NE ARG B 8 -10.278 -4.181 3.311 1.00 0.00 N ATOM 611 CZ ARG B 8 -10.319 -5.047 4.322 1.00 0.00 C ATOM 612 NH1 ARG B 8 -9.851 -4.712 5.519 1.00 0.00 N ATOM 613 NH2 ARG B 8 -10.835 -6.254 4.139 1.00 0.00 N ATOM 0 H ARG B 8 -12.087 0.745 4.823 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.664 0.293 6.223 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -10.018 -1.932 5.710 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.648 -1.294 5.621 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -11.783 -2.243 3.588 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -10.725 -0.970 3.015 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -9.234 -2.571 2.470 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -8.961 -2.806 4.185 1.00 0.00 H new ATOM 0 HE ARG B 8 -10.656 -4.479 2.412 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -9.456 -3.784 5.671 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.887 -5.383 6.287 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -11.200 -6.519 3.224 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -10.867 -6.918 4.913 1.00 0.00 H new ATOM 627 N VAL B 9 -9.415 0.965 3.054 1.00 0.00 N ATOM 628 CA VAL B 9 -8.470 1.241 1.977 1.00 0.00 C ATOM 629 C VAL B 9 -7.353 2.162 2.456 1.00 0.00 C ATOM 630 O VAL B 9 -6.184 1.960 2.127 1.00 0.00 O ATOM 631 CB VAL B 9 -9.172 1.881 0.762 1.00 0.00 C ATOM 632 CG1 VAL B 9 -8.184 2.117 -0.374 1.00 0.00 C ATOM 633 CG2 VAL B 9 -10.328 1.009 0.295 1.00 0.00 C ATOM 0 H VAL B 9 -10.376 1.245 2.856 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.043 0.285 1.672 1.00 0.00 H new ATOM 0 HB VAL B 9 -9.571 2.848 1.069 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -8.703 2.569 -1.219 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -7.392 2.785 -0.035 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -7.749 1.166 -0.682 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -10.812 1.476 -0.563 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -9.951 0.027 0.009 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.050 0.899 1.104 1.00 0.00 H new ATOM 643 N GLN B 10 -7.720 3.170 3.239 1.00 0.00 N ATOM 644 CA GLN B 10 -6.749 4.121 3.768 1.00 0.00 C ATOM 645 C GLN B 10 -5.669 3.408 4.577 1.00 0.00 C ATOM 646 O GLN B 10 -4.572 3.934 4.763 1.00 0.00 O ATOM 647 CB GLN B 10 -7.448 5.164 4.640 1.00 0.00 C ATOM 648 CG GLN B 10 -8.602 5.867 3.944 1.00 0.00 C ATOM 649 CD GLN B 10 -9.214 6.965 4.791 1.00 0.00 C ATOM 650 OE1 GLN B 10 -9.196 8.138 4.416 1.00 0.00 O ATOM 651 NE2 GLN B 10 -9.759 6.590 5.942 1.00 0.00 N ATOM 0 H GLN B 10 -8.683 3.350 3.522 1.00 0.00 H new ATOM 0 HA GLN B 10 -6.274 4.621 2.924 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -7.820 4.680 5.543 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -6.718 5.909 4.956 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -8.249 6.292 3.004 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -9.370 5.135 3.694 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -9.752 5.607 6.213 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -10.185 7.285 6.555 1.00 0.00 H new ATOM 660 N ALA B 11 -5.986 2.211 5.061 1.00 0.00 N ATOM 661 CA ALA B 11 -5.040 1.432 5.852 1.00 0.00 C ATOM 662 C ALA B 11 -4.084 0.632 4.968 1.00 0.00 C ATOM 663 O ALA B 11 -3.242 -0.109 5.473 1.00 0.00 O ATOM 664 CB ALA B 11 -5.788 0.502 6.796 1.00 0.00 C ATOM 0 H ALA B 11 -6.890 1.760 4.919 1.00 0.00 H new ATOM 0 HA ALA B 11 -4.441 2.131 6.435 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.072 -0.075 7.382 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -6.414 1.091 7.466 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.414 -0.177 6.217 1.00 0.00 H new ATOM 670 N LEU B 12 -4.211 0.782 3.651 1.00 0.00 N ATOM 671 CA LEU B 12 -3.346 0.063 2.719 1.00 0.00 C ATOM 672 C LEU B 12 -2.457 1.032 1.946 1.00 0.00 C ATOM 673 O LEU B 12 -1.294 0.738 1.670 1.00 0.00 O ATOM 674 CB LEU B 12 -4.176 -0.765 1.731 1.00 0.00 C ATOM 675 CG LEU B 12 -5.523 -1.268 2.258 1.00 0.00 C ATOM 676 CD1 LEU B 12 -6.476 -1.539 1.105 1.00 0.00 C ATOM 677 CD2 LEU B 12 -5.336 -2.521 3.099 1.00 0.00 C ATOM 0 H LEU B 12 -4.899 1.390 3.208 1.00 0.00 H new ATOM 0 HA LEU B 12 -2.717 -0.608 3.305 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -4.356 -0.162 0.841 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -3.584 -1.625 1.418 1.00 0.00 H new ATOM 0 HG LEU B 12 -5.955 -0.493 2.890 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -7.429 -1.896 1.497 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -6.637 -0.620 0.542 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.047 -2.296 0.449 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -6.305 -2.862 3.464 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -4.881 -3.303 2.491 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -4.688 -2.297 3.946 1.00 0.00 H new ATOM 689 N LYS B 13 -3.016 2.185 1.592 1.00 0.00 N ATOM 690 CA LYS B 13 -2.279 3.195 0.840 1.00 0.00 C ATOM 691 C LYS B 13 -1.560 4.170 1.770 1.00 0.00 C ATOM 692 O LYS B 13 -0.594 4.821 1.370 1.00 0.00 O ATOM 693 CB LYS B 13 -3.219 3.959 -0.100 1.00 0.00 C ATOM 694 CG LYS B 13 -4.502 4.444 0.559 1.00 0.00 C ATOM 695 CD LYS B 13 -4.222 5.501 1.613 1.00 0.00 C ATOM 696 CE LYS B 13 -5.291 6.584 1.619 1.00 0.00 C ATOM 697 NZ LYS B 13 -4.701 7.947 1.505 1.00 0.00 N ATOM 0 H LYS B 13 -3.977 2.443 1.814 1.00 0.00 H new ATOM 0 HA LYS B 13 -1.526 2.678 0.245 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -2.687 4.818 -0.509 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -3.477 3.314 -0.940 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.170 4.853 -0.199 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -5.018 3.600 1.017 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.173 5.032 2.596 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -3.247 5.952 1.427 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -5.982 6.417 0.792 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -5.872 6.516 2.539 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -5.462 8.656 1.513 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -4.061 8.117 2.307 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -4.168 8.021 0.615 1.00 0.00 H new ATOM 711 N ALA B 14 -2.031 4.270 3.009 1.00 0.00 N ATOM 712 CA ALA B 14 -1.424 5.170 3.983 1.00 0.00 C ATOM 713 C ALA B 14 0.041 4.817 4.219 1.00 0.00 C ATOM 714 O ALA B 14 0.918 5.676 4.131 1.00 0.00 O ATOM 715 CB ALA B 14 -2.194 5.127 5.295 1.00 0.00 C ATOM 0 H ALA B 14 -2.829 3.741 3.361 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.468 6.182 3.580 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.729 5.804 6.012 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.225 5.434 5.122 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.180 4.112 5.692 1.00 0.00 H new ATOM 721 N ARG B 15 0.298 3.548 4.518 1.00 0.00 N ATOM 722 CA ARG B 15 1.656 3.081 4.768 1.00 0.00 C ATOM 723 C ARG B 15 2.370 2.753 3.461 1.00 0.00 C ATOM 724 O ARG B 15 3.580 2.942 3.339 1.00 0.00 O ATOM 725 CB ARG B 15 1.634 1.847 5.672 1.00 0.00 C ATOM 726 CG ARG B 15 3.016 1.302 5.996 1.00 0.00 C ATOM 727 CD ARG B 15 3.683 2.099 7.104 1.00 0.00 C ATOM 728 NE ARG B 15 5.131 1.903 7.125 1.00 0.00 N ATOM 729 CZ ARG B 15 5.722 0.796 7.566 1.00 0.00 C ATOM 730 NH1 ARG B 15 4.996 -0.216 8.025 1.00 0.00 N ATOM 731 NH2 ARG B 15 7.045 0.700 7.551 1.00 0.00 N ATOM 0 H ARG B 15 -0.417 2.824 4.593 1.00 0.00 H new ATOM 0 HA ARG B 15 2.201 3.882 5.268 1.00 0.00 H new ATOM 0 HB2 ARG B 15 1.125 2.098 6.602 1.00 0.00 H new ATOM 0 HB3 ARG B 15 1.048 1.064 5.189 1.00 0.00 H new ATOM 0 HG2 ARG B 15 2.935 0.257 6.296 1.00 0.00 H new ATOM 0 HG3 ARG B 15 3.638 1.330 5.101 1.00 0.00 H new ATOM 0 HD2 ARG B 15 3.463 3.158 6.972 1.00 0.00 H new ATOM 0 HD3 ARG B 15 3.263 1.804 8.066 1.00 0.00 H new ATOM 0 HE ARG B 15 5.723 2.659 6.781 1.00 0.00 H new ATOM 0 HH11 ARG B 15 3.978 -0.148 8.041 1.00 0.00 H new ATOM 0 HH12 ARG B 15 5.456 -1.062 8.362 1.00 0.00 H new ATOM 0 HH21 ARG B 15 7.609 1.475 7.201 1.00 0.00 H new ATOM 0 HH22 ARG B 15 7.499 -0.149 7.889 1.00 0.00 H new ATOM 745 N ASN B 16 1.613 2.258 2.487 1.00 0.00 N ATOM 746 CA ASN B 16 2.173 1.900 1.190 1.00 0.00 C ATOM 747 C ASN B 16 2.739 3.125 0.479 1.00 0.00 C ATOM 748 O ASN B 16 3.856 3.093 -0.037 1.00 0.00 O ATOM 749 CB ASN B 16 1.105 1.238 0.318 1.00 0.00 C ATOM 750 CG ASN B 16 1.632 0.833 -1.046 1.00 0.00 C ATOM 751 OD1 ASN B 16 2.805 0.491 -1.194 1.00 0.00 O ATOM 752 ND2 ASN B 16 0.764 0.871 -2.049 1.00 0.00 N ATOM 0 H ASN B 16 0.610 2.096 2.572 1.00 0.00 H new ATOM 0 HA ASN B 16 2.987 1.195 1.357 1.00 0.00 H new ATOM 0 HB2 ASN B 16 0.719 0.357 0.830 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.268 1.925 0.191 1.00 0.00 H new ATOM 0 HD21 ASN B 16 1.060 0.610 -2.990 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.199 1.161 -1.879 1.00 0.00 H new ATOM 759 N TYR B 17 1.962 4.204 0.454 1.00 0.00 N ATOM 760 CA TYR B 17 2.387 5.439 -0.198 1.00 0.00 C ATOM 761 C TYR B 17 3.794 5.836 0.239 1.00 0.00 C ATOM 762 O TYR B 17 4.540 6.453 -0.522 1.00 0.00 O ATOM 763 CB TYR B 17 1.403 6.570 0.113 1.00 0.00 C ATOM 764 CG TYR B 17 1.796 7.900 -0.490 1.00 0.00 C ATOM 765 CD1 TYR B 17 1.821 8.079 -1.868 1.00 0.00 C ATOM 766 CD2 TYR B 17 2.143 8.975 0.318 1.00 0.00 C ATOM 767 CE1 TYR B 17 2.181 9.291 -2.423 1.00 0.00 C ATOM 768 CE2 TYR B 17 2.504 10.191 -0.230 1.00 0.00 C ATOM 769 CZ TYR B 17 2.521 10.345 -1.600 1.00 0.00 C ATOM 770 OH TYR B 17 2.880 11.554 -2.150 1.00 0.00 O ATOM 0 H TYR B 17 1.035 4.248 0.877 1.00 0.00 H new ATOM 0 HA TYR B 17 2.400 5.263 -1.274 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.415 6.292 -0.255 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.321 6.681 1.194 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.554 7.257 -2.515 1.00 0.00 H new ATOM 0 HD2 TYR B 17 2.130 8.859 1.392 1.00 0.00 H new ATOM 0 HE1 TYR B 17 2.196 9.413 -3.496 1.00 0.00 H new ATOM 0 HE2 TYR B 17 2.772 11.017 0.412 1.00 0.00 H new ATOM 0 HH TYR B 17 3.089 12.190 -1.434 1.00 0.00 H new ATOM 780 N ALA B 18 4.152 5.479 1.468 1.00 0.00 N ATOM 781 CA ALA B 18 5.470 5.798 1.999 1.00 0.00 C ATOM 782 C ALA B 18 6.527 4.864 1.426 1.00 0.00 C ATOM 783 O ALA B 18 7.534 5.314 0.880 1.00 0.00 O ATOM 784 CB ALA B 18 5.461 5.728 3.518 1.00 0.00 C ATOM 0 H ALA B 18 3.548 4.970 2.113 1.00 0.00 H new ATOM 0 HA ALA B 18 5.721 6.816 1.700 1.00 0.00 H new ATOM 0 HB1 ALA B 18 6.453 5.969 3.899 1.00 0.00 H new ATOM 0 HB2 ALA B 18 4.738 6.443 3.911 1.00 0.00 H new ATOM 0 HB3 ALA B 18 5.185 4.722 3.834 1.00 0.00 H new ATOM 790 N LEU B 19 6.293 3.560 1.543 1.00 0.00 N ATOM 791 CA LEU B 19 7.234 2.579 1.019 1.00 0.00 C ATOM 792 C LEU B 19 7.325 2.711 -0.494 1.00 0.00 C ATOM 793 O LEU B 19 8.413 2.837 -1.051 1.00 0.00 O ATOM 794 CB LEU B 19 6.817 1.150 1.386 1.00 0.00 C ATOM 795 CG LEU B 19 6.041 1.002 2.698 1.00 0.00 C ATOM 796 CD1 LEU B 19 5.847 -0.467 3.037 1.00 0.00 C ATOM 797 CD2 LEU B 19 6.762 1.721 3.828 1.00 0.00 C ATOM 0 H LEU B 19 5.468 3.162 1.992 1.00 0.00 H new ATOM 0 HA LEU B 19 8.208 2.774 1.468 1.00 0.00 H new ATOM 0 HB2 LEU B 19 6.206 0.750 0.577 1.00 0.00 H new ATOM 0 HB3 LEU B 19 7.714 0.533 1.444 1.00 0.00 H new ATOM 0 HG LEU B 19 5.059 1.459 2.572 1.00 0.00 H new ATOM 0 HD11 LEU B 19 5.294 -0.555 3.972 1.00 0.00 H new ATOM 0 HD12 LEU B 19 5.288 -0.954 2.238 1.00 0.00 H new ATOM 0 HD13 LEU B 19 6.820 -0.947 3.144 1.00 0.00 H new ATOM 0 HD21 LEU B 19 6.196 1.605 4.752 1.00 0.00 H new ATOM 0 HD22 LEU B 19 7.757 1.293 3.955 1.00 0.00 H new ATOM 0 HD23 LEU B 19 6.851 2.780 3.587 1.00 0.00 H new ATOM 809 N LYS B 20 6.164 2.695 -1.149 1.00 0.00 N ATOM 810 CA LYS B 20 6.087 2.823 -2.602 1.00 0.00 C ATOM 811 C LYS B 20 7.006 3.932 -3.108 1.00 0.00 C ATOM 812 O LYS B 20 7.503 3.879 -4.233 1.00 0.00 O ATOM 813 CB LYS B 20 4.647 3.117 -3.027 1.00 0.00 C ATOM 814 CG LYS B 20 4.239 2.425 -4.317 1.00 0.00 C ATOM 815 CD LYS B 20 2.736 2.499 -4.538 1.00 0.00 C ATOM 816 CE LYS B 20 2.399 2.762 -5.997 1.00 0.00 C ATOM 817 NZ LYS B 20 1.182 3.606 -6.144 1.00 0.00 N ATOM 0 H LYS B 20 5.258 2.594 -0.691 1.00 0.00 H new ATOM 0 HA LYS B 20 6.412 1.879 -3.040 1.00 0.00 H new ATOM 0 HB2 LYS B 20 3.972 2.808 -2.229 1.00 0.00 H new ATOM 0 HB3 LYS B 20 4.526 4.193 -3.148 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.755 2.888 -5.158 1.00 0.00 H new ATOM 0 HG3 LYS B 20 4.552 1.381 -4.286 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.274 1.564 -4.220 1.00 0.00 H new ATOM 0 HD3 LYS B 20 2.315 3.290 -3.918 1.00 0.00 H new ATOM 0 HE2 LYS B 20 3.242 3.254 -6.481 1.00 0.00 H new ATOM 0 HE3 LYS B 20 2.246 1.813 -6.511 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 0.987 3.761 -7.154 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 0.371 3.125 -5.705 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 1.336 4.522 -5.676 1.00 0.00 H new ATOM 831 N GLN B 21 7.217 4.938 -2.268 1.00 0.00 N ATOM 832 CA GLN B 21 8.064 6.068 -2.623 1.00 0.00 C ATOM 833 C GLN B 21 9.537 5.784 -2.330 1.00 0.00 C ATOM 834 O GLN B 21 10.416 6.176 -3.098 1.00 0.00 O ATOM 835 CB GLN B 21 7.615 7.315 -1.859 1.00 0.00 C ATOM 836 CG GLN B 21 8.437 8.555 -2.175 1.00 0.00 C ATOM 837 CD GLN B 21 8.733 9.388 -0.943 1.00 0.00 C ATOM 838 OE1 GLN B 21 8.901 8.856 0.154 1.00 0.00 O ATOM 839 NE2 GLN B 21 8.797 10.702 -1.120 1.00 0.00 N ATOM 0 H GLN B 21 6.811 4.993 -1.334 1.00 0.00 H new ATOM 0 HA GLN B 21 7.962 6.236 -3.695 1.00 0.00 H new ATOM 0 HB2 GLN B 21 6.569 7.515 -2.090 1.00 0.00 H new ATOM 0 HB3 GLN B 21 7.672 7.115 -0.789 1.00 0.00 H new ATOM 0 HG2 GLN B 21 9.376 8.255 -2.640 1.00 0.00 H new ATOM 0 HG3 GLN B 21 7.902 9.166 -2.902 1.00 0.00 H new ATOM 0 HE21 GLN B 21 8.651 11.099 -2.048 1.00 0.00 H new ATOM 0 HE22 GLN B 21 8.992 11.314 -0.328 1.00 0.00 H new ATOM 848 N LYS B 22 9.802 5.122 -1.207 1.00 0.00 N ATOM 849 CA LYS B 22 11.174 4.815 -0.809 1.00 0.00 C ATOM 850 C LYS B 22 11.659 3.465 -1.341 1.00 0.00 C ATOM 851 O LYS B 22 12.824 3.114 -1.158 1.00 0.00 O ATOM 852 CB LYS B 22 11.294 4.838 0.716 1.00 0.00 C ATOM 853 CG LYS B 22 10.436 3.792 1.406 1.00 0.00 C ATOM 854 CD LYS B 22 11.254 2.935 2.359 1.00 0.00 C ATOM 855 CE LYS B 22 11.806 3.756 3.513 1.00 0.00 C ATOM 856 NZ LYS B 22 10.807 3.924 4.604 1.00 0.00 N ATOM 0 H LYS B 22 9.089 4.789 -0.559 1.00 0.00 H new ATOM 0 HA LYS B 22 11.809 5.583 -1.249 1.00 0.00 H new ATOM 0 HB2 LYS B 22 12.337 4.682 0.993 1.00 0.00 H new ATOM 0 HB3 LYS B 22 11.012 5.826 1.080 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.634 4.284 1.956 1.00 0.00 H new ATOM 0 HG3 LYS B 22 9.965 3.156 0.657 1.00 0.00 H new ATOM 0 HD2 LYS B 22 10.633 2.129 2.749 1.00 0.00 H new ATOM 0 HD3 LYS B 22 12.077 2.469 1.816 1.00 0.00 H new ATOM 0 HE2 LYS B 22 12.698 3.271 3.909 1.00 0.00 H new ATOM 0 HE3 LYS B 22 12.112 4.736 3.147 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 11.223 4.489 5.371 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 9.966 4.410 4.233 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 10.534 2.990 4.971 1.00 0.00 H new ATOM 870 N VAL B 23 10.779 2.702 -1.991 1.00 0.00 N ATOM 871 CA VAL B 23 11.167 1.393 -2.522 1.00 0.00 C ATOM 872 C VAL B 23 12.480 1.478 -3.293 1.00 0.00 C ATOM 873 O VAL B 23 13.496 0.922 -2.874 1.00 0.00 O ATOM 874 CB VAL B 23 10.093 0.798 -3.454 1.00 0.00 C ATOM 875 CG1 VAL B 23 10.443 -0.636 -3.820 1.00 0.00 C ATOM 876 CG2 VAL B 23 8.721 0.866 -2.808 1.00 0.00 C ATOM 0 H VAL B 23 9.807 2.961 -2.161 1.00 0.00 H new ATOM 0 HA VAL B 23 11.283 0.741 -1.656 1.00 0.00 H new ATOM 0 HB VAL B 23 10.066 1.391 -4.368 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.675 -1.041 -4.478 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.406 -0.657 -4.330 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.500 -1.239 -2.914 1.00 0.00 H new ATOM 0 HG21 VAL B 23 7.979 0.441 -3.484 1.00 0.00 H new ATOM 0 HG22 VAL B 23 8.729 0.301 -1.876 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.468 1.906 -2.600 1.00 0.00 H new ATOM 886 N GLN B 24 12.450 2.180 -4.421 1.00 0.00 N ATOM 887 CA GLN B 24 13.636 2.341 -5.253 1.00 0.00 C ATOM 888 C GLN B 24 14.732 3.084 -4.497 1.00 0.00 C ATOM 889 O GLN B 24 15.916 2.788 -4.652 1.00 0.00 O ATOM 890 CB GLN B 24 13.285 3.094 -6.537 1.00 0.00 C ATOM 891 CG GLN B 24 12.461 4.349 -6.301 1.00 0.00 C ATOM 892 CD GLN B 24 12.536 5.322 -7.463 1.00 0.00 C ATOM 893 OE1 GLN B 24 13.619 5.639 -7.954 1.00 0.00 O ATOM 894 NE2 GLN B 24 11.380 5.802 -7.908 1.00 0.00 N ATOM 0 H GLN B 24 11.617 2.646 -4.780 1.00 0.00 H new ATOM 0 HA GLN B 24 14.006 1.349 -5.512 1.00 0.00 H new ATOM 0 HB2 GLN B 24 14.206 3.366 -7.052 1.00 0.00 H new ATOM 0 HB3 GLN B 24 12.734 2.427 -7.200 1.00 0.00 H new ATOM 0 HG2 GLN B 24 11.421 4.070 -6.132 1.00 0.00 H new ATOM 0 HG3 GLN B 24 12.810 4.843 -5.394 1.00 0.00 H new ATOM 0 HE21 GLN B 24 10.505 5.512 -7.471 1.00 0.00 H new ATOM 0 HE22 GLN B 24 11.367 6.461 -8.687 1.00 0.00 H new ATOM 903 N ALA B 25 14.329 4.051 -3.679 1.00 0.00 N ATOM 904 CA ALA B 25 15.278 4.835 -2.898 1.00 0.00 C ATOM 905 C ALA B 25 16.120 3.940 -1.995 1.00 0.00 C ATOM 906 O ALA B 25 17.253 4.280 -1.653 1.00 0.00 O ATOM 907 CB ALA B 25 14.542 5.879 -2.071 1.00 0.00 C ATOM 0 H ALA B 25 13.352 4.310 -3.540 1.00 0.00 H new ATOM 0 HA ALA B 25 15.950 5.341 -3.591 1.00 0.00 H new ATOM 0 HB1 ALA B 25 15.262 6.458 -1.492 1.00 0.00 H new ATOM 0 HB2 ALA B 25 13.990 6.545 -2.734 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.847 5.383 -1.394 1.00 0.00 H new ATOM 913 N LEU B 26 15.561 2.797 -1.611 1.00 0.00 N ATOM 914 CA LEU B 26 16.262 1.857 -0.746 1.00 0.00 C ATOM 915 C LEU B 26 17.283 1.044 -1.538 1.00 0.00 C ATOM 916 O LEU B 26 18.465 1.015 -1.198 1.00 0.00 O ATOM 917 CB LEU B 26 15.268 0.915 -0.062 1.00 0.00 C ATOM 918 CG LEU B 26 14.447 1.541 1.070 1.00 0.00 C ATOM 919 CD1 LEU B 26 13.655 0.473 1.807 1.00 0.00 C ATOM 920 CD2 LEU B 26 15.350 2.297 2.033 1.00 0.00 C ATOM 0 H LEU B 26 14.625 2.500 -1.886 1.00 0.00 H new ATOM 0 HA LEU B 26 16.790 2.432 0.015 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.582 0.528 -0.815 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.817 0.062 0.338 1.00 0.00 H new ATOM 0 HG LEU B 26 13.744 2.250 0.632 1.00 0.00 H new ATOM 0 HD11 LEU B 26 13.078 0.936 2.608 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.978 -0.023 1.111 1.00 0.00 H new ATOM 0 HD13 LEU B 26 14.341 -0.261 2.231 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.748 2.734 2.829 1.00 0.00 H new ATOM 0 HD22 LEU B 26 16.078 1.610 2.464 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.872 3.089 1.496 1.00 0.00 H new ATOM 932 N ARG B 27 16.817 0.380 -2.591 1.00 0.00 N ATOM 933 CA ARG B 27 17.691 -0.438 -3.426 1.00 0.00 C ATOM 934 C ARG B 27 18.720 0.419 -4.157 1.00 0.00 C ATOM 935 O ARG B 27 19.898 0.065 -4.226 1.00 0.00 O ATOM 936 CB ARG B 27 16.868 -1.243 -4.434 1.00 0.00 C ATOM 937 CG ARG B 27 15.855 -0.409 -5.205 1.00 0.00 C ATOM 938 CD ARG B 27 14.481 -1.062 -5.208 1.00 0.00 C ATOM 939 NE ARG B 27 13.751 -0.796 -6.445 1.00 0.00 N ATOM 940 CZ ARG B 27 14.002 -1.408 -7.600 1.00 0.00 C ATOM 941 NH1 ARG B 27 14.961 -2.323 -7.680 1.00 0.00 N ATOM 942 NH2 ARG B 27 13.292 -1.105 -8.679 1.00 0.00 N ATOM 0 H ARG B 27 15.841 0.392 -2.886 1.00 0.00 H new ATOM 0 HA ARG B 27 18.225 -1.127 -2.772 1.00 0.00 H new ATOM 0 HB2 ARG B 27 17.545 -1.722 -5.142 1.00 0.00 H new ATOM 0 HB3 ARG B 27 16.343 -2.039 -3.907 1.00 0.00 H new ATOM 0 HG2 ARG B 27 15.786 0.584 -4.760 1.00 0.00 H new ATOM 0 HG3 ARG B 27 16.198 -0.276 -6.231 1.00 0.00 H new ATOM 0 HD2 ARG B 27 14.591 -2.138 -5.076 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.903 -0.695 -4.360 1.00 0.00 H new ATOM 0 HE ARG B 27 13.005 -0.101 -6.422 1.00 0.00 H new ATOM 0 HH11 ARG B 27 15.510 -2.560 -6.854 1.00 0.00 H new ATOM 0 HH12 ARG B 27 15.149 -2.789 -8.568 1.00 0.00 H new ATOM 0 HH21 ARG B 27 12.554 -0.403 -8.623 1.00 0.00 H new ATOM 0 HH22 ARG B 27 13.484 -1.574 -9.564 1.00 0.00 H new ATOM 956 N HIS B 28 18.273 1.545 -4.704 1.00 0.00 N ATOM 957 CA HIS B 28 19.163 2.445 -5.431 1.00 0.00 C ATOM 958 C HIS B 28 20.289 2.943 -4.530 1.00 0.00 C ATOM 959 O HIS B 28 21.466 2.713 -4.805 1.00 0.00 O ATOM 960 CB HIS B 28 18.380 3.633 -5.993 1.00 0.00 C ATOM 961 CG HIS B 28 17.608 3.307 -7.234 1.00 0.00 C ATOM 962 ND1 HIS B 28 16.420 3.911 -7.581 1.00 0.00 N ATOM 963 CD2 HIS B 28 17.879 2.419 -8.225 1.00 0.00 C ATOM 964 CE1 HIS B 28 16.014 3.384 -8.743 1.00 0.00 C ATOM 965 NE2 HIS B 28 16.865 2.474 -9.177 1.00 0.00 N ATOM 0 H HIS B 28 17.303 1.856 -4.658 1.00 0.00 H new ATOM 0 HA HIS B 28 19.603 1.887 -6.258 1.00 0.00 H new ATOM 0 HB2 HIS B 28 17.691 3.997 -5.231 1.00 0.00 H new ATOM 0 HB3 HIS B 28 19.074 4.445 -6.209 1.00 0.00 H new ATOM 0 HD2 HIS B 28 18.743 1.773 -8.268 1.00 0.00 H new ATOM 0 HE1 HIS B 28 15.108 3.667 -9.258 1.00 0.00 H new ATOM 0 HE2 HIS B 28 16.794 1.924 -10.033 1.00 0.00 H new ATOM 973 N LYS B 29 19.919 3.627 -3.452 1.00 0.00 N ATOM 974 CA LYS B 29 20.898 4.159 -2.512 1.00 0.00 C ATOM 975 C LYS B 29 21.607 3.030 -1.768 1.00 0.00 C ATOM 976 O LYS B 29 22.830 3.035 -1.634 1.00 0.00 O ATOM 977 CB LYS B 29 20.218 5.098 -1.513 1.00 0.00 C ATOM 978 CG LYS B 29 20.976 6.394 -1.282 1.00 0.00 C ATOM 979 CD LYS B 29 20.098 7.444 -0.622 1.00 0.00 C ATOM 980 CE LYS B 29 19.282 8.213 -1.648 1.00 0.00 C ATOM 981 NZ LYS B 29 18.405 9.233 -1.009 1.00 0.00 N ATOM 0 H LYS B 29 18.949 3.826 -3.208 1.00 0.00 H new ATOM 0 HA LYS B 29 21.642 4.720 -3.078 1.00 0.00 H new ATOM 0 HB2 LYS B 29 19.216 5.332 -1.872 1.00 0.00 H new ATOM 0 HB3 LYS B 29 20.103 4.580 -0.561 1.00 0.00 H new ATOM 0 HG2 LYS B 29 21.847 6.200 -0.655 1.00 0.00 H new ATOM 0 HG3 LYS B 29 21.347 6.774 -2.234 1.00 0.00 H new ATOM 0 HD2 LYS B 29 19.428 6.964 0.091 1.00 0.00 H new ATOM 0 HD3 LYS B 29 20.721 8.138 -0.057 1.00 0.00 H new ATOM 0 HE2 LYS B 29 19.954 8.702 -2.353 1.00 0.00 H new ATOM 0 HE3 LYS B 29 18.670 7.516 -2.221 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 17.865 9.735 -1.742 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 17.746 8.764 -0.355 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 18.990 9.913 -0.483 1.00 0.00 H new ATOM 995 N GLY B 30 20.829 2.065 -1.290 1.00 0.00 N ATOM 996 CA GLY B 30 21.400 0.944 -0.567 1.00 0.00 C ATOM 997 C GLY B 30 21.650 -0.255 -1.460 1.00 0.00 C ATOM 998 O GLY B 30 21.031 -1.306 -1.289 1.00 0.00 O ATOM 0 H GLY B 30 19.814 2.039 -1.390 1.00 0.00 H new ATOM 0 HA2 GLY B 30 22.339 1.253 -0.107 1.00 0.00 H new ATOM 0 HA3 GLY B 30 20.728 0.657 0.242 1.00 0.00 H new HETATM 1002 N NH2 B 31 22.558 -0.104 -2.417 1.00 0.00 N TER 1005 NH2 B 31