USER MOD reduce.3.24.130724 H: found=0, std=0, add=507, rem=0, adj=4 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: A 17 TYR OH : rot -61:sc= 1.14 USER MOD Set 1.2: A 21 GLN :FLIP amide:sc= -1.52! F(o=-3.4,f=-0.37!) USER MOD Single : A 4 GLN : amide:sc= 0.342 K(o=0.34,f=-9.5!) USER MOD Single : A 7 LYS NZ :NH3+ -112:sc= -0.756 (180deg=-2.42!) USER MOD Single : A 11 GLN : amide:sc= -0.769 K(o=-0.77,f=-1.8) USER MOD Single : A 16 ASN : amide:sc= -2.49! C(o=-2.5!,f=-2.7!) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.112 X(o=-0.11,f=-0.01) USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 3 GLN : amide:sc= 0 X(o=0,f=0) 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= -0.122 X(o=-0.12,f=-0.13) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 16 ASN : amide:sc= -5.53! C(o=-5.5!,f=-9.2!) 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=-0.00229 X(o=-0.0023,f=0) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 24 GLN : amide:sc= -0.0852 X(o=-0.085,f=-0.00054) USER MOD Single : B 28 HIS : no HD1:sc= -0.0172 X(o=-0.017,f=-0.26) USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -21.182 4.361 -3.121 1.00 0.00 C HETATM 2 O ACE A 0 -22.123 3.820 -2.540 1.00 0.00 O HETATM 3 CH3 ACE A 0 -20.803 5.806 -2.814 1.00 0.00 C HETATM 0 H1 ACE A 0 -19.777 5.843 -2.448 1.00 0.00 H new HETATM 0 H2 ACE A 0 -20.886 6.405 -3.721 1.00 0.00 H new HETATM 0 H3 ACE A 0 -21.474 6.205 -2.053 1.00 0.00 H new ATOM 7 N GLU A 1 -20.443 3.742 -4.036 1.00 0.00 N ATOM 8 CA GLU A 1 -20.700 2.361 -4.418 1.00 0.00 C ATOM 9 C GLU A 1 -19.908 1.399 -3.542 1.00 0.00 C ATOM 10 O GLU A 1 -18.997 1.804 -2.820 1.00 0.00 O ATOM 11 CB GLU A 1 -20.343 2.143 -5.890 1.00 0.00 C ATOM 12 CG GLU A 1 -21.527 2.289 -6.832 1.00 0.00 C ATOM 13 CD GLU A 1 -22.252 3.609 -6.656 1.00 0.00 C ATOM 14 OE1 GLU A 1 -22.963 3.765 -5.642 1.00 0.00 O ATOM 15 OE2 GLU A 1 -22.108 4.487 -7.534 1.00 0.00 O ATOM 0 H GLU A 1 -19.661 4.177 -4.526 1.00 0.00 H new ATOM 0 HA GLU A 1 -21.762 2.162 -4.276 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -19.571 2.857 -6.177 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -19.916 1.147 -6.008 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -21.180 2.204 -7.862 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -22.225 1.470 -6.662 1.00 0.00 H new ATOM 22 N VAL A 2 -20.263 0.123 -3.613 1.00 0.00 N ATOM 23 CA VAL A 2 -19.590 -0.905 -2.829 1.00 0.00 C ATOM 24 C VAL A 2 -18.408 -1.496 -3.592 1.00 0.00 C ATOM 25 O VAL A 2 -17.301 -1.594 -3.063 1.00 0.00 O ATOM 26 CB VAL A 2 -20.559 -2.038 -2.443 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.882 -3.029 -1.507 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.819 -1.470 -1.807 1.00 0.00 C ATOM 0 H VAL A 2 -21.015 -0.226 -4.207 1.00 0.00 H new ATOM 0 HA VAL A 2 -19.225 -0.424 -1.922 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.844 -2.569 -3.351 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -20.584 -3.821 -1.247 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -19.013 -3.462 -2.003 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -19.563 -2.514 -0.601 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -22.492 -2.285 -1.541 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -21.553 -0.911 -0.910 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -22.316 -0.806 -2.514 1.00 0.00 H new ATOM 38 N ALA A 3 -18.651 -1.891 -4.838 1.00 0.00 N ATOM 39 CA ALA A 3 -17.609 -2.474 -5.674 1.00 0.00 C ATOM 40 C ALA A 3 -16.415 -1.534 -5.806 1.00 0.00 C ATOM 41 O ALA A 3 -15.270 -1.978 -5.899 1.00 0.00 O ATOM 42 CB ALA A 3 -18.165 -2.816 -7.049 1.00 0.00 C ATOM 0 H ALA A 3 -19.562 -1.817 -5.291 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.265 -3.389 -5.192 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.376 -3.251 -7.663 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -18.979 -3.533 -6.944 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.538 -1.910 -7.526 1.00 0.00 H new ATOM 48 N GLN A 4 -16.688 -0.234 -5.812 1.00 0.00 N ATOM 49 CA GLN A 4 -15.636 0.767 -5.932 1.00 0.00 C ATOM 50 C GLN A 4 -14.755 0.787 -4.686 1.00 0.00 C ATOM 51 O GLN A 4 -13.578 1.137 -4.754 1.00 0.00 O ATOM 52 CB GLN A 4 -16.244 2.152 -6.164 1.00 0.00 C ATOM 53 CG GLN A 4 -17.047 2.674 -4.984 1.00 0.00 C ATOM 54 CD GLN A 4 -17.271 4.172 -5.049 1.00 0.00 C ATOM 55 OE1 GLN A 4 -18.346 4.636 -5.429 1.00 0.00 O ATOM 56 NE2 GLN A 4 -16.251 4.939 -4.678 1.00 0.00 N ATOM 0 H GLN A 4 -17.629 0.151 -5.735 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.015 0.502 -6.788 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -15.444 2.857 -6.387 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -16.889 2.113 -7.042 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.011 2.167 -4.953 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -16.527 2.428 -4.058 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -15.378 4.512 -4.370 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -16.342 5.955 -4.702 1.00 0.00 H new ATOM 65 N LEU A 5 -15.334 0.410 -3.550 1.00 0.00 N ATOM 66 CA LEU A 5 -14.601 0.387 -2.289 1.00 0.00 C ATOM 67 C LEU A 5 -13.889 -0.949 -2.095 1.00 0.00 C ATOM 68 O LEU A 5 -12.717 -0.990 -1.723 1.00 0.00 O ATOM 69 CB LEU A 5 -15.551 0.642 -1.118 1.00 0.00 C ATOM 70 CG LEU A 5 -16.370 1.929 -1.215 1.00 0.00 C ATOM 71 CD1 LEU A 5 -17.441 1.963 -0.136 1.00 0.00 C ATOM 72 CD2 LEU A 5 -15.463 3.145 -1.109 1.00 0.00 C ATOM 0 H LEU A 5 -16.308 0.116 -3.477 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.851 1.177 -2.321 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -16.237 -0.201 -1.037 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.968 0.669 -0.197 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.863 1.952 -2.187 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -18.014 2.886 -0.221 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -18.108 1.110 -0.258 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.970 1.917 0.846 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -16.062 4.053 -1.180 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.942 3.128 -0.152 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.734 3.127 -1.919 1.00 0.00 H new ATOM 84 N GLU A 6 -14.607 -2.038 -2.346 1.00 0.00 N ATOM 85 CA GLU A 6 -14.048 -3.377 -2.195 1.00 0.00 C ATOM 86 C GLU A 6 -12.799 -3.553 -3.056 1.00 0.00 C ATOM 87 O GLU A 6 -11.729 -3.891 -2.550 1.00 0.00 O ATOM 88 CB GLU A 6 -15.091 -4.432 -2.567 1.00 0.00 C ATOM 89 CG GLU A 6 -16.463 -4.166 -1.969 1.00 0.00 C ATOM 90 CD GLU A 6 -17.077 -5.403 -1.342 1.00 0.00 C ATOM 91 OE1 GLU A 6 -16.665 -6.523 -1.712 1.00 0.00 O ATOM 92 OE2 GLU A 6 -17.969 -5.253 -0.481 1.00 0.00 O ATOM 0 H GLU A 6 -15.579 -2.020 -2.655 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.764 -3.506 -1.151 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.179 -4.477 -3.652 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.742 -5.410 -2.235 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -16.381 -3.384 -1.214 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -17.127 -3.790 -2.747 1.00 0.00 H new ATOM 99 N LYS A 7 -12.945 -3.325 -4.357 1.00 0.00 N ATOM 100 CA LYS A 7 -11.827 -3.462 -5.285 1.00 0.00 C ATOM 101 C LYS A 7 -10.686 -2.521 -4.913 1.00 0.00 C ATOM 102 O LYS A 7 -9.520 -2.810 -5.183 1.00 0.00 O ATOM 103 CB LYS A 7 -12.288 -3.181 -6.717 1.00 0.00 C ATOM 104 CG LYS A 7 -13.393 -4.111 -7.194 1.00 0.00 C ATOM 105 CD LYS A 7 -13.593 -4.014 -8.698 1.00 0.00 C ATOM 106 CE LYS A 7 -13.974 -2.604 -9.120 1.00 0.00 C ATOM 107 NZ LYS A 7 -12.778 -1.735 -9.302 1.00 0.00 N ATOM 0 H LYS A 7 -13.824 -3.045 -4.792 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.461 -4.487 -5.221 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.638 -2.151 -6.782 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.434 -3.270 -7.389 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.147 -5.138 -6.924 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -14.324 -3.862 -6.685 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -12.677 -4.312 -9.208 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.372 -4.711 -9.008 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -14.538 -2.644 -10.052 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -14.630 -2.165 -8.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.765 -1.003 -8.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.916 -2.312 -9.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.817 -1.282 -10.237 1.00 0.00 H new ATOM 121 N GLU A 8 -11.026 -1.397 -4.293 1.00 0.00 N ATOM 122 CA GLU A 8 -10.022 -0.421 -3.886 1.00 0.00 C ATOM 123 C GLU A 8 -9.009 -1.045 -2.932 1.00 0.00 C ATOM 124 O GLU A 8 -7.867 -0.594 -2.843 1.00 0.00 O ATOM 125 CB GLU A 8 -10.687 0.786 -3.229 1.00 0.00 C ATOM 126 CG GLU A 8 -9.804 2.022 -3.205 1.00 0.00 C ATOM 127 CD GLU A 8 -10.451 3.185 -2.478 1.00 0.00 C ATOM 128 OE1 GLU A 8 -10.856 3.005 -1.311 1.00 0.00 O ATOM 129 OE2 GLU A 8 -10.550 4.278 -3.076 1.00 0.00 O ATOM 0 H GLU A 8 -11.985 -1.139 -4.062 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.493 -0.090 -4.780 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.610 1.018 -3.761 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.965 0.527 -2.207 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.857 1.778 -2.723 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.574 2.320 -4.228 1.00 0.00 H new ATOM 136 N VAL A 9 -9.430 -2.091 -2.225 1.00 0.00 N ATOM 137 CA VAL A 9 -8.551 -2.779 -1.287 1.00 0.00 C ATOM 138 C VAL A 9 -7.646 -3.758 -2.021 1.00 0.00 C ATOM 139 O VAL A 9 -6.422 -3.687 -1.915 1.00 0.00 O ATOM 140 CB VAL A 9 -9.354 -3.534 -0.210 1.00 0.00 C ATOM 141 CG1 VAL A 9 -8.422 -4.230 0.773 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.291 -2.582 0.515 1.00 0.00 C ATOM 0 H VAL A 9 -10.372 -2.479 -2.284 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.943 -2.019 -0.797 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.954 -4.300 -0.702 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.012 -4.756 1.524 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.796 -4.944 0.238 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.790 -3.489 1.262 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.851 -3.130 1.273 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.710 -1.793 0.993 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.985 -2.139 -0.200 1.00 0.00 H new ATOM 152 N ALA A 10 -8.255 -4.666 -2.779 1.00 0.00 N ATOM 153 CA ALA A 10 -7.498 -5.650 -3.543 1.00 0.00 C ATOM 154 C ALA A 10 -6.469 -4.961 -4.432 1.00 0.00 C ATOM 155 O ALA A 10 -5.443 -5.545 -4.782 1.00 0.00 O ATOM 156 CB ALA A 10 -8.437 -6.506 -4.380 1.00 0.00 C ATOM 0 H ALA A 10 -9.267 -4.740 -2.880 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.969 -6.298 -2.844 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.857 -7.236 -4.945 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.136 -7.026 -3.725 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.991 -5.870 -5.070 1.00 0.00 H new ATOM 162 N GLN A 11 -6.750 -3.710 -4.786 1.00 0.00 N ATOM 163 CA GLN A 11 -5.852 -2.930 -5.627 1.00 0.00 C ATOM 164 C GLN A 11 -4.555 -2.624 -4.884 1.00 0.00 C ATOM 165 O GLN A 11 -3.463 -2.774 -5.433 1.00 0.00 O ATOM 166 CB GLN A 11 -6.527 -1.627 -6.058 1.00 0.00 C ATOM 167 CG GLN A 11 -5.664 -0.765 -6.965 1.00 0.00 C ATOM 168 CD GLN A 11 -4.932 0.325 -6.210 1.00 0.00 C ATOM 169 OE1 GLN A 11 -3.701 0.351 -6.171 1.00 0.00 O ATOM 170 NE2 GLN A 11 -5.686 1.235 -5.604 1.00 0.00 N ATOM 0 H GLN A 11 -7.595 -3.215 -4.502 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.616 -3.517 -6.515 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.458 -1.863 -6.573 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.791 -1.053 -5.170 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.938 -1.397 -7.478 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.291 -0.312 -7.733 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.703 1.176 -5.662 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.248 1.993 -5.081 1.00 0.00 H new ATOM 179 N LEU A 12 -4.682 -2.195 -3.631 1.00 0.00 N ATOM 180 CA LEU A 12 -3.517 -1.872 -2.816 1.00 0.00 C ATOM 181 C LEU A 12 -2.948 -3.125 -2.159 1.00 0.00 C ATOM 182 O LEU A 12 -1.736 -3.320 -2.122 1.00 0.00 O ATOM 183 CB LEU A 12 -3.879 -0.845 -1.743 1.00 0.00 C ATOM 184 CG LEU A 12 -4.578 0.412 -2.260 1.00 0.00 C ATOM 185 CD1 LEU A 12 -5.188 1.194 -1.109 1.00 0.00 C ATOM 186 CD2 LEU A 12 -3.602 1.281 -3.037 1.00 0.00 C ATOM 0 H LEU A 12 -5.577 -2.064 -3.160 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.758 -1.447 -3.473 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.524 -1.324 -1.006 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.968 -0.548 -1.224 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.380 0.109 -2.932 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.681 2.086 -1.496 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.918 0.571 -0.592 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.403 1.487 -0.412 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.116 2.172 -3.398 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.779 1.576 -2.386 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.210 0.719 -3.885 1.00 0.00 H new ATOM 198 N GLU A 13 -3.830 -3.974 -1.642 1.00 0.00 N ATOM 199 CA GLU A 13 -3.408 -5.209 -0.987 1.00 0.00 C ATOM 200 C GLU A 13 -2.399 -5.969 -1.846 1.00 0.00 C ATOM 201 O GLU A 13 -1.552 -6.697 -1.328 1.00 0.00 O ATOM 202 CB GLU A 13 -4.619 -6.095 -0.693 1.00 0.00 C ATOM 203 CG GLU A 13 -5.223 -5.861 0.681 1.00 0.00 C ATOM 204 CD GLU A 13 -6.487 -6.669 0.907 1.00 0.00 C ATOM 205 OE1 GLU A 13 -7.292 -6.790 -0.040 1.00 0.00 O ATOM 206 OE2 GLU A 13 -6.669 -7.182 2.031 1.00 0.00 O ATOM 0 H GLU A 13 -4.840 -3.831 -1.663 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.925 -4.943 -0.047 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.382 -5.917 -1.451 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.323 -7.141 -0.778 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.490 -6.119 1.445 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.448 -4.801 0.800 1.00 0.00 H new ATOM 213 N ALA A 14 -2.493 -5.790 -3.161 1.00 0.00 N ATOM 214 CA ALA A 14 -1.586 -6.454 -4.089 1.00 0.00 C ATOM 215 C ALA A 14 -0.321 -5.628 -4.296 1.00 0.00 C ATOM 216 O ALA A 14 0.777 -6.173 -4.416 1.00 0.00 O ATOM 217 CB ALA A 14 -2.281 -6.703 -5.419 1.00 0.00 C ATOM 0 H ALA A 14 -3.188 -5.191 -3.606 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.299 -7.414 -3.659 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.592 -7.199 -6.102 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.154 -7.336 -5.260 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.596 -5.752 -5.849 1.00 0.00 H new ATOM 223 N GLU A 15 -0.482 -4.309 -4.336 1.00 0.00 N ATOM 224 CA GLU A 15 0.647 -3.404 -4.525 1.00 0.00 C ATOM 225 C GLU A 15 1.396 -3.195 -3.213 1.00 0.00 C ATOM 226 O GLU A 15 2.597 -3.449 -3.124 1.00 0.00 O ATOM 227 CB GLU A 15 0.164 -2.060 -5.071 1.00 0.00 C ATOM 228 CG GLU A 15 1.214 -1.320 -5.885 1.00 0.00 C ATOM 229 CD GLU A 15 1.312 -1.829 -7.309 1.00 0.00 C ATOM 230 OE1 GLU A 15 0.344 -2.463 -7.781 1.00 0.00 O ATOM 231 OE2 GLU A 15 2.356 -1.594 -7.953 1.00 0.00 O ATOM 0 H GLU A 15 -1.384 -3.843 -4.240 1.00 0.00 H new ATOM 0 HA GLU A 15 1.329 -3.855 -5.246 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.716 -2.225 -5.693 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.148 -1.430 -4.238 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.975 -0.257 -5.899 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.184 -1.422 -5.399 1.00 0.00 H new ATOM 238 N ASN A 16 0.675 -2.734 -2.194 1.00 0.00 N ATOM 239 CA ASN A 16 1.261 -2.493 -0.881 1.00 0.00 C ATOM 240 C ASN A 16 2.046 -3.711 -0.400 1.00 0.00 C ATOM 241 O ASN A 16 3.166 -3.585 0.097 1.00 0.00 O ATOM 242 CB ASN A 16 0.161 -2.145 0.126 1.00 0.00 C ATOM 243 CG ASN A 16 0.702 -1.903 1.520 1.00 0.00 C ATOM 244 OD1 ASN A 16 1.914 -1.835 1.728 1.00 0.00 O ATOM 245 ND2 ASN A 16 -0.198 -1.770 2.487 1.00 0.00 N ATOM 0 H ASN A 16 -0.320 -2.519 -2.255 1.00 0.00 H new ATOM 0 HA ASN A 16 1.952 -1.654 -0.963 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.369 -1.255 -0.214 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.566 -2.956 0.158 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.105 -1.604 3.447 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.193 -1.833 2.270 1.00 0.00 H new ATOM 252 N TYR A 17 1.453 -4.890 -0.556 1.00 0.00 N ATOM 253 CA TYR A 17 2.095 -6.132 -0.141 1.00 0.00 C ATOM 254 C TYR A 17 3.348 -6.397 -0.970 1.00 0.00 C ATOM 255 O TYR A 17 4.375 -6.825 -0.443 1.00 0.00 O ATOM 256 CB TYR A 17 1.115 -7.302 -0.278 1.00 0.00 C ATOM 257 CG TYR A 17 1.749 -8.659 -0.061 1.00 0.00 C ATOM 258 CD1 TYR A 17 1.913 -9.173 1.219 1.00 0.00 C ATOM 259 CD2 TYR A 17 2.182 -9.425 -1.137 1.00 0.00 C ATOM 260 CE1 TYR A 17 2.491 -10.411 1.421 1.00 0.00 C ATOM 261 CE2 TYR A 17 2.760 -10.665 -0.943 1.00 0.00 C ATOM 262 CZ TYR A 17 2.912 -11.154 0.337 1.00 0.00 C ATOM 263 OH TYR A 17 3.488 -12.387 0.535 1.00 0.00 O ATOM 0 H TYR A 17 0.528 -5.012 -0.967 1.00 0.00 H new ATOM 0 HA TYR A 17 2.389 -6.034 0.904 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.305 -7.171 0.439 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.668 -7.275 -1.272 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.583 -8.595 2.070 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.065 -9.045 -2.141 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.613 -10.796 2.423 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.091 -11.248 -1.790 1.00 0.00 H new ATOM 0 HH TYR A 17 4.305 -12.285 1.066 1.00 0.00 H new ATOM 273 N GLN A 18 3.253 -6.145 -2.271 1.00 0.00 N ATOM 274 CA GLN A 18 4.375 -6.359 -3.178 1.00 0.00 C ATOM 275 C GLN A 18 5.609 -5.580 -2.726 1.00 0.00 C ATOM 276 O GLN A 18 6.740 -5.981 -2.998 1.00 0.00 O ATOM 277 CB GLN A 18 3.987 -5.951 -4.600 1.00 0.00 C ATOM 278 CG GLN A 18 3.849 -7.127 -5.554 1.00 0.00 C ATOM 279 CD GLN A 18 4.996 -7.214 -6.543 1.00 0.00 C ATOM 280 OE1 GLN A 18 5.900 -8.035 -6.392 1.00 0.00 O ATOM 281 NE2 GLN A 18 4.964 -6.363 -7.563 1.00 0.00 N ATOM 0 H GLN A 18 2.409 -5.792 -2.722 1.00 0.00 H new ATOM 0 HA GLN A 18 4.622 -7.420 -3.164 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.043 -5.407 -4.568 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.738 -5.264 -4.990 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.799 -8.052 -4.980 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.910 -7.039 -6.100 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.195 -5.699 -7.649 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.709 -6.374 -8.260 1.00 0.00 H new ATOM 290 N LEU A 19 5.384 -4.467 -2.036 1.00 0.00 N ATOM 291 CA LEU A 19 6.481 -3.637 -1.550 1.00 0.00 C ATOM 292 C LEU A 19 6.780 -3.934 -0.086 1.00 0.00 C ATOM 293 O LEU A 19 7.938 -4.077 0.302 1.00 0.00 O ATOM 294 CB LEU A 19 6.145 -2.157 -1.722 1.00 0.00 C ATOM 295 CG LEU A 19 5.809 -1.729 -3.151 1.00 0.00 C ATOM 296 CD1 LEU A 19 5.164 -0.351 -3.161 1.00 0.00 C ATOM 297 CD2 LEU A 19 7.061 -1.740 -4.016 1.00 0.00 C ATOM 0 H LEU A 19 4.454 -4.119 -1.801 1.00 0.00 H new ATOM 0 HA LEU A 19 7.368 -3.871 -2.139 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.299 -1.916 -1.079 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.991 -1.565 -1.372 1.00 0.00 H new ATOM 0 HG LEU A 19 5.096 -2.442 -3.565 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.933 -0.065 -4.187 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.245 -0.375 -2.575 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.851 0.376 -2.728 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.805 -1.433 -5.030 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.795 -1.049 -3.602 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.480 -2.746 -4.036 1.00 0.00 H new ATOM 309 N GLU A 20 5.730 -4.023 0.726 1.00 0.00 N ATOM 310 CA GLU A 20 5.883 -4.301 2.152 1.00 0.00 C ATOM 311 C GLU A 20 6.793 -5.505 2.385 1.00 0.00 C ATOM 312 O GLU A 20 7.453 -5.606 3.420 1.00 0.00 O ATOM 313 CB GLU A 20 4.517 -4.553 2.792 1.00 0.00 C ATOM 314 CG GLU A 20 4.408 -4.032 4.216 1.00 0.00 C ATOM 315 CD GLU A 20 3.000 -4.133 4.767 1.00 0.00 C ATOM 316 OE1 GLU A 20 2.042 -4.035 3.972 1.00 0.00 O ATOM 317 OE2 GLU A 20 2.854 -4.310 5.995 1.00 0.00 O ATOM 0 H GLU A 20 4.764 -3.907 0.421 1.00 0.00 H new ATOM 0 HA GLU A 20 6.343 -3.428 2.615 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.746 -4.082 2.182 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.316 -5.624 2.789 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.087 -4.594 4.858 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.731 -2.991 4.244 1.00 0.00 H new ATOM 324 N GLN A 21 6.825 -6.414 1.416 1.00 0.00 N ATOM 325 CA GLN A 21 7.656 -7.608 1.516 1.00 0.00 C ATOM 326 C GLN A 21 9.081 -7.326 1.049 1.00 0.00 C ATOM 327 O GLN A 21 10.031 -7.961 1.506 1.00 0.00 O ATOM 328 CB GLN A 21 7.052 -8.744 0.689 1.00 0.00 C ATOM 329 CG GLN A 21 7.117 -10.099 1.375 1.00 0.00 C ATOM 330 CD GLN A 21 6.011 -10.290 2.394 1.00 0.00 C ATOM 331 OE1 GLN A 21 5.182 -11.307 2.185 1.00 0.00 O flip ATOM 332 NE2 GLN A 21 5.903 -9.534 3.360 1.00 0.00 N flip ATOM 0 H GLN A 21 6.285 -6.347 0.553 1.00 0.00 H new ATOM 0 HA GLN A 21 7.691 -7.907 2.564 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.011 -8.508 0.468 1.00 0.00 H new ATOM 0 HB3 GLN A 21 7.574 -8.804 -0.266 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.054 -10.886 0.624 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.083 -10.206 1.868 1.00 0.00 H new ATOM 0 HE21 GLN A 21 6.562 -8.765 3.482 1.00 0.00 H new ATOM 0 HE22 GLN A 21 5.155 -9.677 4.038 1.00 0.00 H new ATOM 341 N GLU A 22 9.223 -6.369 0.135 1.00 0.00 N ATOM 342 CA GLU A 22 10.535 -6.006 -0.389 1.00 0.00 C ATOM 343 C GLU A 22 11.190 -4.939 0.480 1.00 0.00 C ATOM 344 O GLU A 22 12.414 -4.883 0.596 1.00 0.00 O ATOM 345 CB GLU A 22 10.412 -5.505 -1.829 1.00 0.00 C ATOM 346 CG GLU A 22 11.752 -5.300 -2.518 1.00 0.00 C ATOM 347 CD GLU A 22 11.948 -6.226 -3.702 1.00 0.00 C ATOM 348 OE1 GLU A 22 12.394 -7.374 -3.491 1.00 0.00 O ATOM 349 OE2 GLU A 22 11.657 -5.804 -4.841 1.00 0.00 O ATOM 0 H GLU A 22 8.448 -5.833 -0.256 1.00 0.00 H new ATOM 0 HA GLU A 22 11.164 -6.896 -0.375 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.822 -6.219 -2.404 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.863 -4.563 -1.832 1.00 0.00 H new ATOM 0 HG2 GLU A 22 11.829 -4.266 -2.854 1.00 0.00 H new ATOM 0 HG3 GLU A 22 12.555 -5.462 -1.798 1.00 0.00 H new ATOM 356 N VAL A 23 10.367 -4.094 1.087 1.00 0.00 N ATOM 357 CA VAL A 23 10.861 -3.026 1.947 1.00 0.00 C ATOM 358 C VAL A 23 11.324 -3.579 3.289 1.00 0.00 C ATOM 359 O VAL A 23 12.288 -3.089 3.877 1.00 0.00 O ATOM 360 CB VAL A 23 9.780 -1.953 2.191 1.00 0.00 C ATOM 361 CG1 VAL A 23 10.391 -0.710 2.822 1.00 0.00 C ATOM 362 CG2 VAL A 23 9.060 -1.610 0.892 1.00 0.00 C ATOM 0 H VAL A 23 9.351 -4.128 0.999 1.00 0.00 H new ATOM 0 HA VAL A 23 11.705 -2.567 1.432 1.00 0.00 H new ATOM 0 HB VAL A 23 9.045 -2.357 2.887 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.612 0.035 2.986 1.00 0.00 H new ATOM 0 HG12 VAL A 23 10.848 -0.973 3.776 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.151 -0.300 2.157 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.302 -0.851 1.086 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.779 -1.228 0.168 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.584 -2.505 0.493 1.00 0.00 H new ATOM 372 N ALA A 24 10.628 -4.605 3.768 1.00 0.00 N ATOM 373 CA ALA A 24 10.962 -5.232 5.041 1.00 0.00 C ATOM 374 C ALA A 24 12.416 -5.696 5.069 1.00 0.00 C ATOM 375 O ALA A 24 13.008 -5.845 6.137 1.00 0.00 O ATOM 376 CB ALA A 24 10.029 -6.403 5.309 1.00 0.00 C ATOM 0 H ALA A 24 9.827 -5.020 3.292 1.00 0.00 H new ATOM 0 HA ALA A 24 10.835 -4.487 5.826 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.288 -6.864 6.262 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.999 -6.047 5.346 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.130 -7.139 4.511 1.00 0.00 H new ATOM 382 N GLN A 25 12.986 -5.926 3.889 1.00 0.00 N ATOM 383 CA GLN A 25 14.369 -6.376 3.785 1.00 0.00 C ATOM 384 C GLN A 25 15.264 -5.280 3.213 1.00 0.00 C ATOM 385 O GLN A 25 16.409 -5.121 3.632 1.00 0.00 O ATOM 386 CB GLN A 25 14.454 -7.627 2.909 1.00 0.00 C ATOM 387 CG GLN A 25 13.703 -8.821 3.480 1.00 0.00 C ATOM 388 CD GLN A 25 13.327 -9.835 2.418 1.00 0.00 C ATOM 389 OE1 GLN A 25 13.698 -11.005 2.501 1.00 0.00 O ATOM 390 NE2 GLN A 25 12.584 -9.388 1.411 1.00 0.00 N ATOM 0 H GLN A 25 12.512 -5.808 2.994 1.00 0.00 H new ATOM 0 HA GLN A 25 14.720 -6.615 4.789 1.00 0.00 H new ATOM 0 HB2 GLN A 25 14.056 -7.396 1.921 1.00 0.00 H new ATOM 0 HB3 GLN A 25 15.502 -7.897 2.776 1.00 0.00 H new ATOM 0 HG2 GLN A 25 14.320 -9.305 4.237 1.00 0.00 H new ATOM 0 HG3 GLN A 25 12.800 -8.472 3.980 1.00 0.00 H new ATOM 0 HE21 GLN A 25 12.299 -8.409 1.383 1.00 0.00 H new ATOM 0 HE22 GLN A 25 12.299 -10.024 0.666 1.00 0.00 H new ATOM 399 N LEU A 26 14.736 -4.529 2.251 1.00 0.00 N ATOM 400 CA LEU A 26 15.493 -3.453 1.623 1.00 0.00 C ATOM 401 C LEU A 26 15.924 -2.411 2.652 1.00 0.00 C ATOM 402 O LEU A 26 17.075 -1.976 2.663 1.00 0.00 O ATOM 403 CB LEU A 26 14.661 -2.790 0.523 1.00 0.00 C ATOM 404 CG LEU A 26 14.651 -3.531 -0.815 1.00 0.00 C ATOM 405 CD1 LEU A 26 13.840 -2.761 -1.844 1.00 0.00 C ATOM 406 CD2 LEU A 26 16.071 -3.755 -1.310 1.00 0.00 C ATOM 0 H LEU A 26 13.789 -4.646 1.891 1.00 0.00 H new ATOM 0 HA LEU A 26 16.389 -3.887 1.180 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.634 -2.692 0.874 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.040 -1.781 0.360 1.00 0.00 H new ATOM 0 HG LEU A 26 14.182 -4.504 -0.668 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.844 -3.303 -2.790 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.814 -2.653 -1.492 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.280 -1.774 -1.989 1.00 0.00 H new ATOM 0 HD21 LEU A 26 16.045 -4.283 -2.263 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.566 -2.793 -1.442 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.621 -4.349 -0.580 1.00 0.00 H new ATOM 418 N GLU A 27 14.994 -2.014 3.515 1.00 0.00 N ATOM 419 CA GLU A 27 15.284 -1.024 4.546 1.00 0.00 C ATOM 420 C GLU A 27 15.850 -1.689 5.798 1.00 0.00 C ATOM 421 O GLU A 27 15.303 -1.547 6.892 1.00 0.00 O ATOM 422 CB GLU A 27 14.020 -0.233 4.895 1.00 0.00 C ATOM 423 CG GLU A 27 12.947 -1.066 5.579 1.00 0.00 C ATOM 424 CD GLU A 27 12.642 -0.585 6.985 1.00 0.00 C ATOM 425 OE1 GLU A 27 12.221 0.581 7.135 1.00 0.00 O ATOM 426 OE2 GLU A 27 12.824 -1.374 7.935 1.00 0.00 O ATOM 0 H GLU A 27 14.035 -2.362 3.521 1.00 0.00 H new ATOM 0 HA GLU A 27 16.034 -0.337 4.154 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.291 0.599 5.545 1.00 0.00 H new ATOM 0 HB3 GLU A 27 13.607 0.197 3.982 1.00 0.00 H new ATOM 0 HG2 GLU A 27 12.035 -1.037 4.983 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.269 -2.107 5.617 1.00 0.00 H new ATOM 433 N HIS A 28 16.952 -2.414 5.629 1.00 0.00 N ATOM 434 CA HIS A 28 17.592 -3.100 6.745 1.00 0.00 C ATOM 435 C HIS A 28 18.554 -2.169 7.476 1.00 0.00 C ATOM 436 O HIS A 28 18.330 -1.812 8.632 1.00 0.00 O ATOM 437 CB HIS A 28 18.342 -4.337 6.247 1.00 0.00 C ATOM 438 CG HIS A 28 18.432 -5.432 7.264 1.00 0.00 C ATOM 439 ND1 HIS A 28 17.680 -6.584 7.220 1.00 0.00 N ATOM 440 CD2 HIS A 28 19.211 -5.535 8.372 1.00 0.00 C ATOM 441 CE1 HIS A 28 18.015 -7.334 8.280 1.00 0.00 C ATOM 442 NE2 HIS A 28 18.941 -6.742 9.009 1.00 0.00 N ATOM 0 H HIS A 28 17.419 -2.541 4.731 1.00 0.00 H new ATOM 0 HA HIS A 28 16.814 -3.411 7.443 1.00 0.00 H new ATOM 0 HB2 HIS A 28 17.844 -4.720 5.356 1.00 0.00 H new ATOM 0 HB3 HIS A 28 19.349 -4.046 5.949 1.00 0.00 H new ATOM 0 HD2 HIS A 28 19.926 -4.797 8.705 1.00 0.00 H new ATOM 0 HE1 HIS A 28 17.583 -8.297 8.507 1.00 0.00 H new ATOM 0 HE2 HIS A 28 19.371 -7.096 9.864 1.00 0.00 H new ATOM 450 N GLU A 29 19.626 -1.779 6.794 1.00 0.00 N ATOM 451 CA GLU A 29 20.622 -0.889 7.378 1.00 0.00 C ATOM 452 C GLU A 29 20.136 0.557 7.360 1.00 0.00 C ATOM 453 O GLU A 29 20.398 1.298 6.412 1.00 0.00 O ATOM 454 CB GLU A 29 21.948 -1.005 6.621 1.00 0.00 C ATOM 455 CG GLU A 29 23.168 -0.997 7.527 1.00 0.00 C ATOM 456 CD GLU A 29 23.344 -2.301 8.279 1.00 0.00 C ATOM 457 OE1 GLU A 29 22.338 -3.015 8.474 1.00 0.00 O ATOM 458 OE2 GLU A 29 24.489 -2.609 8.675 1.00 0.00 O ATOM 0 H GLU A 29 19.827 -2.066 5.836 1.00 0.00 H new ATOM 0 HA GLU A 29 20.777 -1.188 8.415 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.945 -1.926 6.038 1.00 0.00 H new ATOM 0 HB3 GLU A 29 22.026 -0.180 5.913 1.00 0.00 H new ATOM 0 HG2 GLU A 29 24.059 -0.804 6.929 1.00 0.00 H new ATOM 0 HG3 GLU A 29 23.080 -0.179 8.242 1.00 0.00 H new ATOM 465 N GLY A 30 19.429 0.950 8.413 1.00 0.00 N ATOM 466 CA GLY A 30 18.917 2.306 8.498 1.00 0.00 C ATOM 467 C GLY A 30 18.836 2.808 9.926 1.00 0.00 C ATOM 468 O GLY A 30 19.296 3.907 10.234 1.00 0.00 O ATOM 0 H GLY A 30 19.201 0.355 9.209 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.559 2.970 7.919 1.00 0.00 H new ATOM 0 HA3 GLY A 30 17.926 2.346 8.046 1.00 0.00 H new HETATM 472 N NH2 A 31 18.249 2.004 10.805 1.00 0.00 N TER 475 NH2 A 31 HETATM 476 C ACE B 0 -17.388 -4.708 3.522 1.00 0.00 C HETATM 477 O ACE B 0 -17.570 -4.699 2.305 1.00 0.00 O HETATM 478 CH3 ACE B 0 -16.361 -5.643 4.152 1.00 0.00 C HETATM 0 H1 ACE B 0 -15.609 -5.056 4.678 1.00 0.00 H new HETATM 0 H2 ACE B 0 -16.859 -6.309 4.856 1.00 0.00 H new HETATM 0 H3 ACE B 0 -15.880 -6.233 3.372 1.00 0.00 H new ATOM 482 N GLU B 1 -18.061 -3.926 4.360 1.00 0.00 N ATOM 483 CA GLU B 1 -19.072 -2.989 3.884 1.00 0.00 C ATOM 484 C GLU B 1 -18.447 -1.658 3.490 1.00 0.00 C ATOM 485 O GLU B 1 -17.227 -1.546 3.376 1.00 0.00 O ATOM 486 CB GLU B 1 -20.143 -2.763 4.956 1.00 0.00 C ATOM 487 CG GLU B 1 -20.479 -4.010 5.759 1.00 0.00 C ATOM 488 CD GLU B 1 -19.676 -4.111 7.041 1.00 0.00 C ATOM 489 OE1 GLU B 1 -20.005 -3.390 8.006 1.00 0.00 O ATOM 490 OE2 GLU B 1 -18.719 -4.911 7.080 1.00 0.00 O ATOM 0 H GLU B 1 -17.925 -3.923 5.371 1.00 0.00 H new ATOM 0 HA GLU B 1 -19.538 -3.426 3.001 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -19.803 -1.984 5.638 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -21.051 -2.394 4.478 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -21.542 -4.007 6.000 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -20.293 -4.893 5.147 1.00 0.00 H new ATOM 497 N VAL B 2 -19.293 -0.651 3.279 1.00 0.00 N ATOM 498 CA VAL B 2 -18.828 0.676 2.893 1.00 0.00 C ATOM 499 C VAL B 2 -17.621 1.103 3.729 1.00 0.00 C ATOM 500 O VAL B 2 -16.487 0.821 3.366 1.00 0.00 O ATOM 501 CB VAL B 2 -19.957 1.724 3.009 1.00 0.00 C ATOM 502 CG1 VAL B 2 -19.456 3.105 2.613 1.00 0.00 C ATOM 503 CG2 VAL B 2 -21.147 1.318 2.151 1.00 0.00 C ATOM 0 H VAL B 2 -20.306 -0.731 3.370 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.521 0.620 1.849 1.00 0.00 H new ATOM 0 HB VAL B 2 -20.279 1.767 4.049 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.268 3.826 2.703 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -18.637 3.397 3.270 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -19.103 3.082 1.582 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.934 2.066 2.243 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.836 1.245 1.109 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.524 0.352 2.486 1.00 0.00 H new ATOM 513 N GLN B 3 -17.871 1.770 4.847 1.00 0.00 N ATOM 514 CA GLN B 3 -16.802 2.222 5.731 1.00 0.00 C ATOM 515 C GLN B 3 -15.913 1.058 6.155 1.00 0.00 C ATOM 516 O GLN B 3 -14.699 1.208 6.296 1.00 0.00 O ATOM 517 CB GLN B 3 -17.390 2.903 6.968 1.00 0.00 C ATOM 518 CG GLN B 3 -17.632 4.393 6.786 1.00 0.00 C ATOM 519 CD GLN B 3 -18.533 4.971 7.860 1.00 0.00 C ATOM 520 OE1 GLN B 3 -19.740 4.734 7.868 1.00 0.00 O ATOM 521 NE2 GLN B 3 -17.947 5.735 8.776 1.00 0.00 N ATOM 0 H GLN B 3 -18.809 2.012 5.166 1.00 0.00 H new ATOM 0 HA GLN B 3 -16.192 2.939 5.182 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -18.332 2.419 7.225 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -16.715 2.753 7.810 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -16.676 4.917 6.798 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -18.080 4.568 5.808 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -16.942 5.905 8.731 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -18.502 6.151 9.524 1.00 0.00 H new ATOM 530 N ALA B 4 -16.523 -0.105 6.355 1.00 0.00 N ATOM 531 CA ALA B 4 -15.784 -1.296 6.764 1.00 0.00 C ATOM 532 C ALA B 4 -14.629 -1.582 5.809 1.00 0.00 C ATOM 533 O ALA B 4 -13.602 -2.130 6.209 1.00 0.00 O ATOM 534 CB ALA B 4 -16.719 -2.492 6.848 1.00 0.00 C ATOM 0 H ALA B 4 -17.526 -0.249 6.241 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.361 -1.112 7.752 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -16.156 -3.374 7.154 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -17.503 -2.291 7.578 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -17.170 -2.670 5.872 1.00 0.00 H new ATOM 540 N LEU B 5 -14.801 -1.197 4.548 1.00 0.00 N ATOM 541 CA LEU B 5 -13.768 -1.401 3.536 1.00 0.00 C ATOM 542 C LEU B 5 -13.223 -0.056 3.074 1.00 0.00 C ATOM 543 O LEU B 5 -12.023 0.121 2.868 1.00 0.00 O ATOM 544 CB LEU B 5 -14.343 -2.156 2.339 1.00 0.00 C ATOM 545 CG LEU B 5 -14.244 -3.680 2.411 1.00 0.00 C ATOM 546 CD1 LEU B 5 -15.060 -4.320 1.298 1.00 0.00 C ATOM 547 CD2 LEU B 5 -12.792 -4.127 2.331 1.00 0.00 C ATOM 0 H LEU B 5 -15.646 -0.742 4.202 1.00 0.00 H new ATOM 0 HA LEU B 5 -12.961 -1.989 3.974 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.392 -1.883 2.230 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -13.830 -1.818 1.438 1.00 0.00 H new ATOM 0 HG LEU B 5 -14.651 -4.005 3.369 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -14.978 -5.405 1.364 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -16.105 -4.028 1.399 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -14.682 -3.986 0.332 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -12.743 -5.215 2.384 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -12.359 -3.789 1.389 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -12.233 -3.698 3.162 1.00 0.00 H new ATOM 559 N LYS B 6 -14.141 0.880 2.917 1.00 0.00 N ATOM 560 CA LYS B 6 -13.831 2.230 2.483 1.00 0.00 C ATOM 561 C LYS B 6 -12.823 2.894 3.414 1.00 0.00 C ATOM 562 O LYS B 6 -11.976 3.671 2.972 1.00 0.00 O ATOM 563 CB LYS B 6 -15.131 3.035 2.441 1.00 0.00 C ATOM 564 CG LYS B 6 -14.934 4.536 2.289 1.00 0.00 C ATOM 565 CD LYS B 6 -15.991 5.149 1.383 1.00 0.00 C ATOM 566 CE LYS B 6 -17.053 5.886 2.184 1.00 0.00 C ATOM 567 NZ LYS B 6 -17.817 6.848 1.341 1.00 0.00 N ATOM 0 H LYS B 6 -15.134 0.723 3.089 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.379 2.194 1.492 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.741 2.675 1.613 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -15.692 2.845 3.356 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -14.975 5.010 3.270 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -13.943 4.734 1.880 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -15.517 5.838 0.684 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -16.461 4.365 0.788 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -17.741 5.165 2.625 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -16.580 6.421 3.008 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -18.531 7.330 1.924 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -17.165 7.552 0.940 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -18.289 6.335 0.570 1.00 0.00 H new ATOM 581 N LYS B 7 -12.924 2.593 4.700 1.00 0.00 N ATOM 582 CA LYS B 7 -12.026 3.173 5.687 1.00 0.00 C ATOM 583 C LYS B 7 -10.778 2.313 5.887 1.00 0.00 C ATOM 584 O LYS B 7 -9.784 2.776 6.443 1.00 0.00 O ATOM 585 CB LYS B 7 -12.748 3.346 7.024 1.00 0.00 C ATOM 586 CG LYS B 7 -14.094 4.061 6.940 1.00 0.00 C ATOM 587 CD LYS B 7 -14.132 5.108 5.835 1.00 0.00 C ATOM 588 CE LYS B 7 -13.009 6.125 5.982 1.00 0.00 C ATOM 589 NZ LYS B 7 -13.527 7.520 6.037 1.00 0.00 N ATOM 0 H LYS B 7 -13.618 1.951 5.084 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.712 4.147 5.312 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -12.903 2.362 7.467 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -12.099 3.902 7.701 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -14.881 3.327 6.767 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -14.308 4.539 7.896 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -14.053 4.616 4.865 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -15.093 5.622 5.854 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -12.443 5.912 6.889 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -12.318 6.027 5.144 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -12.731 8.182 6.137 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -14.046 7.732 5.161 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -14.166 7.621 6.851 1.00 0.00 H new ATOM 603 N ARG B 8 -10.836 1.059 5.446 1.00 0.00 N ATOM 604 CA ARG B 8 -9.704 0.154 5.597 1.00 0.00 C ATOM 605 C ARG B 8 -8.739 0.249 4.414 1.00 0.00 C ATOM 606 O ARG B 8 -7.588 -0.177 4.511 1.00 0.00 O ATOM 607 CB ARG B 8 -10.201 -1.286 5.785 1.00 0.00 C ATOM 608 CG ARG B 8 -10.454 -2.045 4.490 1.00 0.00 C ATOM 609 CD ARG B 8 -10.858 -3.485 4.768 1.00 0.00 C ATOM 610 NE ARG B 8 -10.096 -4.435 3.960 1.00 0.00 N ATOM 611 CZ ARG B 8 -8.855 -4.820 4.244 1.00 0.00 C ATOM 612 NH1 ARG B 8 -8.230 -4.334 5.310 1.00 0.00 N ATOM 613 NH2 ARG B 8 -8.235 -5.692 3.462 1.00 0.00 N ATOM 0 H ARG B 8 -11.649 0.650 4.985 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.150 0.455 6.486 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -9.467 -1.835 6.375 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.124 -1.265 6.364 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -11.239 -1.547 3.921 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -9.555 -2.029 3.874 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -10.707 -3.706 5.825 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -11.922 -3.608 4.565 1.00 0.00 H new ATOM 0 HE ARG B 8 -10.542 -4.826 3.130 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -8.702 -3.662 5.915 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -7.278 -4.633 5.523 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -8.710 -6.069 2.641 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -7.283 -5.987 3.681 1.00 0.00 H new ATOM 627 N VAL B 9 -9.207 0.811 3.303 1.00 0.00 N ATOM 628 CA VAL B 9 -8.366 0.959 2.119 1.00 0.00 C ATOM 629 C VAL B 9 -7.180 1.872 2.408 1.00 0.00 C ATOM 630 O VAL B 9 -6.038 1.541 2.091 1.00 0.00 O ATOM 631 CB VAL B 9 -9.162 1.523 0.921 1.00 0.00 C ATOM 632 CG1 VAL B 9 -8.257 1.731 -0.290 1.00 0.00 C ATOM 633 CG2 VAL B 9 -10.322 0.603 0.569 1.00 0.00 C ATOM 0 H VAL B 9 -10.156 1.169 3.198 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.005 -0.036 1.859 1.00 0.00 H new ATOM 0 HB VAL B 9 -9.565 2.493 1.211 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -8.843 2.129 -1.118 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -7.465 2.435 -0.035 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -7.816 0.778 -0.582 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -10.871 1.017 -0.277 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -9.938 -0.382 0.305 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -10.989 0.515 1.426 1.00 0.00 H new ATOM 643 N GLN B 10 -7.459 3.025 3.009 1.00 0.00 N ATOM 644 CA GLN B 10 -6.415 3.989 3.339 1.00 0.00 C ATOM 645 C GLN B 10 -5.257 3.314 4.067 1.00 0.00 C ATOM 646 O GLN B 10 -4.101 3.701 3.906 1.00 0.00 O ATOM 647 CB GLN B 10 -6.986 5.118 4.200 1.00 0.00 C ATOM 648 CG GLN B 10 -7.807 4.627 5.381 1.00 0.00 C ATOM 649 CD GLN B 10 -8.315 5.761 6.250 1.00 0.00 C ATOM 650 OE1 GLN B 10 -9.512 5.860 6.524 1.00 0.00 O ATOM 651 NE2 GLN B 10 -7.407 6.626 6.686 1.00 0.00 N ATOM 0 H GLN B 10 -8.400 3.314 3.277 1.00 0.00 H new ATOM 0 HA GLN B 10 -6.037 4.408 2.406 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -6.165 5.733 4.569 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -7.609 5.759 3.577 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -8.654 4.048 5.014 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -7.199 3.954 5.986 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -6.426 6.506 6.435 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -7.691 7.411 7.272 1.00 0.00 H new ATOM 660 N ALA B 11 -5.573 2.302 4.865 1.00 0.00 N ATOM 661 CA ALA B 11 -4.555 1.575 5.615 1.00 0.00 C ATOM 662 C ALA B 11 -3.594 0.835 4.687 1.00 0.00 C ATOM 663 O ALA B 11 -2.523 0.402 5.112 1.00 0.00 O ATOM 664 CB ALA B 11 -5.210 0.601 6.583 1.00 0.00 C ATOM 0 H ALA B 11 -6.525 1.966 5.010 1.00 0.00 H new ATOM 0 HA ALA B 11 -3.974 2.304 6.180 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -4.439 0.065 7.137 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -5.842 1.151 7.281 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -5.819 -0.111 6.026 1.00 0.00 H new ATOM 670 N LEU B 12 -3.977 0.688 3.420 1.00 0.00 N ATOM 671 CA LEU B 12 -3.137 -0.006 2.447 1.00 0.00 C ATOM 672 C LEU B 12 -2.341 0.984 1.602 1.00 0.00 C ATOM 673 O LEU B 12 -1.184 0.736 1.267 1.00 0.00 O ATOM 674 CB LEU B 12 -3.984 -0.894 1.525 1.00 0.00 C ATOM 675 CG LEU B 12 -5.267 -1.458 2.143 1.00 0.00 C ATOM 676 CD1 LEU B 12 -6.320 -1.682 1.069 1.00 0.00 C ATOM 677 CD2 LEU B 12 -4.977 -2.758 2.880 1.00 0.00 C ATOM 0 H LEU B 12 -4.859 1.038 3.045 1.00 0.00 H new ATOM 0 HA LEU B 12 -2.443 -0.632 3.008 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -4.252 -0.317 0.640 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -3.368 -1.727 1.187 1.00 0.00 H new ATOM 0 HG LEU B 12 -5.652 -0.733 2.860 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -7.225 -2.083 1.525 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -6.549 -0.735 0.580 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -5.942 -2.389 0.331 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -5.900 -3.145 3.313 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -4.570 -3.489 2.182 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -4.254 -2.573 3.674 1.00 0.00 H new ATOM 689 N LYS B 13 -2.974 2.098 1.246 1.00 0.00 N ATOM 690 CA LYS B 13 -2.325 3.116 0.422 1.00 0.00 C ATOM 691 C LYS B 13 -1.599 4.158 1.271 1.00 0.00 C ATOM 692 O LYS B 13 -0.534 4.642 0.887 1.00 0.00 O ATOM 693 CB LYS B 13 -3.346 3.804 -0.492 1.00 0.00 C ATOM 694 CG LYS B 13 -4.590 4.306 0.228 1.00 0.00 C ATOM 695 CD LYS B 13 -4.334 5.636 0.920 1.00 0.00 C ATOM 696 CE LYS B 13 -5.449 6.634 0.648 1.00 0.00 C ATOM 697 NZ LYS B 13 -4.916 7.960 0.224 1.00 0.00 N ATOM 0 H LYS B 13 -3.933 2.320 1.514 1.00 0.00 H new ATOM 0 HA LYS B 13 -1.581 2.607 -0.191 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -2.863 4.645 -0.989 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -3.648 3.105 -1.271 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.405 4.417 -0.487 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -4.909 3.567 0.963 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.243 5.476 1.994 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -3.385 6.048 0.577 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -6.106 6.242 -0.128 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -6.054 6.756 1.546 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -5.707 8.612 0.048 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -4.309 8.346 0.975 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -4.360 7.848 -0.647 1.00 0.00 H new ATOM 711 N ALA B 14 -2.172 4.503 2.420 1.00 0.00 N ATOM 712 CA ALA B 14 -1.564 5.492 3.306 1.00 0.00 C ATOM 713 C ALA B 14 -0.103 5.154 3.586 1.00 0.00 C ATOM 714 O ALA B 14 0.757 6.034 3.600 1.00 0.00 O ATOM 715 CB ALA B 14 -2.341 5.592 4.609 1.00 0.00 C ATOM 0 H ALA B 14 -3.052 4.115 2.759 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.599 6.458 2.803 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.873 6.334 5.256 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.368 5.891 4.398 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.340 4.623 5.108 1.00 0.00 H new ATOM 721 N ARG B 15 0.169 3.872 3.802 1.00 0.00 N ATOM 722 CA ARG B 15 1.525 3.416 4.076 1.00 0.00 C ATOM 723 C ARG B 15 2.243 3.056 2.780 1.00 0.00 C ATOM 724 O ARG B 15 3.399 3.429 2.576 1.00 0.00 O ATOM 725 CB ARG B 15 1.499 2.206 5.012 1.00 0.00 C ATOM 726 CG ARG B 15 2.666 2.163 5.984 1.00 0.00 C ATOM 727 CD ARG B 15 2.489 3.161 7.118 1.00 0.00 C ATOM 728 NE ARG B 15 2.473 2.508 8.425 1.00 0.00 N ATOM 729 CZ ARG B 15 2.122 3.119 9.555 1.00 0.00 C ATOM 730 NH1 ARG B 15 1.756 4.394 9.542 1.00 0.00 N ATOM 731 NH2 ARG B 15 2.136 2.451 10.700 1.00 0.00 N ATOM 0 H ARG B 15 -0.532 3.131 3.793 1.00 0.00 H new ATOM 0 HA ARG B 15 2.067 4.228 4.561 1.00 0.00 H new ATOM 0 HB2 ARG B 15 0.567 2.214 5.577 1.00 0.00 H new ATOM 0 HB3 ARG B 15 1.501 1.295 4.414 1.00 0.00 H new ATOM 0 HG2 ARG B 15 2.761 1.158 6.395 1.00 0.00 H new ATOM 0 HG3 ARG B 15 3.592 2.378 5.451 1.00 0.00 H new ATOM 0 HD2 ARG B 15 3.298 3.891 7.088 1.00 0.00 H new ATOM 0 HD3 ARG B 15 1.558 3.710 6.976 1.00 0.00 H new ATOM 0 HE ARG B 15 2.747 1.527 8.475 1.00 0.00 H new ATOM 0 HH11 ARG B 15 1.742 4.912 8.663 1.00 0.00 H new ATOM 0 HH12 ARG B 15 1.488 4.857 10.411 1.00 0.00 H new ATOM 0 HH21 ARG B 15 2.415 1.470 10.715 1.00 0.00 H new ATOM 0 HH22 ARG B 15 1.867 2.918 11.566 1.00 0.00 H new ATOM 745 N ASN B 16 1.550 2.328 1.908 1.00 0.00 N ATOM 746 CA ASN B 16 2.116 1.914 0.628 1.00 0.00 C ATOM 747 C ASN B 16 2.614 3.115 -0.168 1.00 0.00 C ATOM 748 O ASN B 16 3.713 3.091 -0.721 1.00 0.00 O ATOM 749 CB ASN B 16 1.073 1.144 -0.184 1.00 0.00 C ATOM 750 CG ASN B 16 1.582 0.738 -1.554 1.00 0.00 C ATOM 751 OD1 ASN B 16 2.728 0.312 -1.703 1.00 0.00 O ATOM 752 ND2 ASN B 16 0.730 0.867 -2.565 1.00 0.00 N ATOM 0 H ASN B 16 0.593 2.012 2.066 1.00 0.00 H new ATOM 0 HA ASN B 16 2.967 1.263 0.830 1.00 0.00 H new ATOM 0 HB2 ASN B 16 0.775 0.252 0.367 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.181 1.760 -0.300 1.00 0.00 H new ATOM 0 HD21 ASN B 16 1.016 0.609 -3.509 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.210 1.224 -2.397 1.00 0.00 H new ATOM 759 N TYR B 17 1.799 4.164 -0.227 1.00 0.00 N ATOM 760 CA TYR B 17 2.163 5.370 -0.963 1.00 0.00 C ATOM 761 C TYR B 17 3.539 5.872 -0.534 1.00 0.00 C ATOM 762 O TYR B 17 4.301 6.398 -1.346 1.00 0.00 O ATOM 763 CB TYR B 17 1.114 6.466 -0.748 1.00 0.00 C ATOM 764 CG TYR B 17 1.523 7.815 -1.299 1.00 0.00 C ATOM 765 CD1 TYR B 17 1.601 8.032 -2.669 1.00 0.00 C ATOM 766 CD2 TYR B 17 1.837 8.867 -0.449 1.00 0.00 C ATOM 767 CE1 TYR B 17 1.981 9.259 -3.176 1.00 0.00 C ATOM 768 CE2 TYR B 17 2.218 10.098 -0.949 1.00 0.00 C ATOM 769 CZ TYR B 17 2.287 10.289 -2.313 1.00 0.00 C ATOM 770 OH TYR B 17 2.666 11.514 -2.813 1.00 0.00 O ATOM 0 H TYR B 17 0.885 4.203 0.224 1.00 0.00 H new ATOM 0 HA TYR B 17 2.200 5.121 -2.023 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.179 6.160 -1.218 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.917 6.564 0.320 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.360 7.228 -3.349 1.00 0.00 H new ATOM 0 HD2 TYR B 17 1.783 8.721 0.620 1.00 0.00 H new ATOM 0 HE1 TYR B 17 2.038 9.411 -4.244 1.00 0.00 H new ATOM 0 HE2 TYR B 17 2.460 10.906 -0.275 1.00 0.00 H new ATOM 0 HH TYR B 17 2.845 12.129 -2.071 1.00 0.00 H new ATOM 780 N ALA B 18 3.850 5.709 0.747 1.00 0.00 N ATOM 781 CA ALA B 18 5.132 6.146 1.283 1.00 0.00 C ATOM 782 C ALA B 18 6.251 5.200 0.867 1.00 0.00 C ATOM 783 O ALA B 18 7.338 5.641 0.494 1.00 0.00 O ATOM 784 CB ALA B 18 5.060 6.258 2.799 1.00 0.00 C ATOM 0 H ALA B 18 3.231 5.277 1.433 1.00 0.00 H new ATOM 0 HA ALA B 18 5.356 7.130 0.871 1.00 0.00 H new ATOM 0 HB1 ALA B 18 6.025 6.585 3.186 1.00 0.00 H new ATOM 0 HB2 ALA B 18 4.294 6.983 3.074 1.00 0.00 H new ATOM 0 HB3 ALA B 18 4.810 5.286 3.224 1.00 0.00 H new ATOM 790 N LEU B 19 5.983 3.899 0.928 1.00 0.00 N ATOM 791 CA LEU B 19 6.984 2.910 0.546 1.00 0.00 C ATOM 792 C LEU B 19 7.313 3.045 -0.933 1.00 0.00 C ATOM 793 O LEU B 19 8.461 3.262 -1.302 1.00 0.00 O ATOM 794 CB LEU B 19 6.509 1.483 0.840 1.00 0.00 C ATOM 795 CG LEU B 19 5.550 1.331 2.023 1.00 0.00 C ATOM 796 CD1 LEU B 19 5.275 -0.139 2.298 1.00 0.00 C ATOM 797 CD2 LEU B 19 6.115 2.009 3.263 1.00 0.00 C ATOM 0 H LEU B 19 5.092 3.509 1.235 1.00 0.00 H new ATOM 0 HA LEU B 19 7.878 3.098 1.140 1.00 0.00 H new ATOM 0 HB2 LEU B 19 6.020 1.092 -0.052 1.00 0.00 H new ATOM 0 HB3 LEU B 19 7.384 0.859 1.023 1.00 0.00 H new ATOM 0 HG LEU B 19 4.609 1.817 1.767 1.00 0.00 H new ATOM 0 HD11 LEU B 19 4.591 -0.230 3.142 1.00 0.00 H new ATOM 0 HD12 LEU B 19 4.826 -0.596 1.416 1.00 0.00 H new ATOM 0 HD13 LEU B 19 6.211 -0.646 2.533 1.00 0.00 H new ATOM 0 HD21 LEU B 19 5.418 1.889 4.093 1.00 0.00 H new ATOM 0 HD22 LEU B 19 7.070 1.554 3.523 1.00 0.00 H new ATOM 0 HD23 LEU B 19 6.262 3.070 3.062 1.00 0.00 H new ATOM 809 N LYS B 20 6.290 2.922 -1.778 1.00 0.00 N ATOM 810 CA LYS B 20 6.461 3.031 -3.228 1.00 0.00 C ATOM 811 C LYS B 20 7.427 4.157 -3.600 1.00 0.00 C ATOM 812 O LYS B 20 8.113 4.087 -4.619 1.00 0.00 O ATOM 813 CB LYS B 20 5.108 3.270 -3.899 1.00 0.00 C ATOM 814 CG LYS B 20 4.929 2.502 -5.199 1.00 0.00 C ATOM 815 CD LYS B 20 3.460 2.279 -5.516 1.00 0.00 C ATOM 816 CE LYS B 20 3.281 1.455 -6.783 1.00 0.00 C ATOM 817 NZ LYS B 20 2.780 2.281 -7.916 1.00 0.00 N ATOM 0 H LYS B 20 5.330 2.746 -1.482 1.00 0.00 H new ATOM 0 HA LYS B 20 6.886 2.092 -3.582 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.314 2.988 -3.208 1.00 0.00 H new ATOM 0 HB3 LYS B 20 4.994 4.336 -4.098 1.00 0.00 H new ATOM 0 HG2 LYS B 20 5.399 3.051 -6.015 1.00 0.00 H new ATOM 0 HG3 LYS B 20 5.437 1.540 -5.128 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.979 1.771 -4.680 1.00 0.00 H new ATOM 0 HD3 LYS B 20 2.962 3.241 -5.633 1.00 0.00 H new ATOM 0 HE2 LYS B 20 4.233 1.001 -7.058 1.00 0.00 H new ATOM 0 HE3 LYS B 20 2.583 0.641 -6.591 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 2.671 1.683 -8.760 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 1.860 2.694 -7.664 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 3.459 3.043 -8.117 1.00 0.00 H new ATOM 831 N GLN B 21 7.468 5.193 -2.770 1.00 0.00 N ATOM 832 CA GLN B 21 8.342 6.332 -3.015 1.00 0.00 C ATOM 833 C GLN B 21 9.765 6.067 -2.519 1.00 0.00 C ATOM 834 O GLN B 21 10.737 6.432 -3.179 1.00 0.00 O ATOM 835 CB GLN B 21 7.774 7.586 -2.341 1.00 0.00 C ATOM 836 CG GLN B 21 8.676 8.806 -2.453 1.00 0.00 C ATOM 837 CD GLN B 21 8.035 9.938 -3.232 1.00 0.00 C ATOM 838 OE1 GLN B 21 8.494 10.298 -4.316 1.00 0.00 O ATOM 839 NE2 GLN B 21 6.968 10.506 -2.682 1.00 0.00 N ATOM 0 H GLN B 21 6.906 5.267 -1.922 1.00 0.00 H new ATOM 0 HA GLN B 21 8.389 6.490 -4.092 1.00 0.00 H new ATOM 0 HB2 GLN B 21 6.806 7.819 -2.785 1.00 0.00 H new ATOM 0 HB3 GLN B 21 7.597 7.372 -1.287 1.00 0.00 H new ATOM 0 HG2 GLN B 21 8.931 9.157 -1.453 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.609 8.520 -2.938 1.00 0.00 H new ATOM 0 HE21 GLN B 21 6.622 10.175 -1.781 1.00 0.00 H new ATOM 0 HE22 GLN B 21 6.495 11.273 -3.160 1.00 0.00 H new ATOM 848 N LYS B 22 9.882 5.447 -1.347 1.00 0.00 N ATOM 849 CA LYS B 22 11.191 5.155 -0.762 1.00 0.00 C ATOM 850 C LYS B 22 11.726 3.785 -1.186 1.00 0.00 C ATOM 851 O LYS B 22 12.928 3.534 -1.101 1.00 0.00 O ATOM 852 CB LYS B 22 11.111 5.227 0.763 1.00 0.00 C ATOM 853 CG LYS B 22 10.077 4.286 1.361 1.00 0.00 C ATOM 854 CD LYS B 22 10.703 3.323 2.358 1.00 0.00 C ATOM 855 CE LYS B 22 11.344 4.063 3.522 1.00 0.00 C ATOM 856 NZ LYS B 22 10.343 4.444 4.556 1.00 0.00 N ATOM 0 H LYS B 22 9.090 5.137 -0.784 1.00 0.00 H new ATOM 0 HA LYS B 22 11.885 5.908 -1.135 1.00 0.00 H new ATOM 0 HB2 LYS B 22 12.090 4.992 1.182 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.875 6.249 1.059 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.299 4.867 1.856 1.00 0.00 H new ATOM 0 HG3 LYS B 22 9.594 3.721 0.563 1.00 0.00 H new ATOM 0 HD2 LYS B 22 9.940 2.641 2.735 1.00 0.00 H new ATOM 0 HD3 LYS B 22 11.454 2.714 1.855 1.00 0.00 H new ATOM 0 HE2 LYS B 22 12.111 3.434 3.974 1.00 0.00 H new ATOM 0 HE3 LYS B 22 11.843 4.959 3.152 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 10.820 4.946 5.332 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 9.625 5.065 4.132 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 9.885 3.588 4.928 1.00 0.00 H new ATOM 870 N VAL B 23 10.836 2.899 -1.628 1.00 0.00 N ATOM 871 CA VAL B 23 11.233 1.556 -2.047 1.00 0.00 C ATOM 872 C VAL B 23 12.465 1.597 -2.951 1.00 0.00 C ATOM 873 O VAL B 23 13.492 0.990 -2.646 1.00 0.00 O ATOM 874 CB VAL B 23 10.090 0.823 -2.782 1.00 0.00 C ATOM 875 CG1 VAL B 23 10.557 -0.534 -3.294 1.00 0.00 C ATOM 876 CG2 VAL B 23 8.882 0.662 -1.869 1.00 0.00 C ATOM 0 H VAL B 23 9.836 3.086 -1.705 1.00 0.00 H new ATOM 0 HA VAL B 23 11.473 1.007 -1.137 1.00 0.00 H new ATOM 0 HB VAL B 23 9.796 1.428 -3.640 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.735 -1.032 -3.808 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.387 -0.396 -3.987 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.884 -1.147 -2.454 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.087 0.143 -2.405 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.165 0.083 -0.990 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.528 1.645 -1.557 1.00 0.00 H new ATOM 886 N GLN B 24 12.353 2.317 -4.062 1.00 0.00 N ATOM 887 CA GLN B 24 13.458 2.437 -5.008 1.00 0.00 C ATOM 888 C GLN B 24 14.688 3.036 -4.334 1.00 0.00 C ATOM 889 O GLN B 24 15.821 2.741 -4.713 1.00 0.00 O ATOM 890 CB GLN B 24 13.044 3.300 -6.201 1.00 0.00 C ATOM 891 CG GLN B 24 12.583 4.696 -5.813 1.00 0.00 C ATOM 892 CD GLN B 24 12.969 5.743 -6.839 1.00 0.00 C ATOM 893 OE1 GLN B 24 12.109 6.395 -7.433 1.00 0.00 O ATOM 894 NE2 GLN B 24 14.269 5.910 -7.054 1.00 0.00 N ATOM 0 H GLN B 24 11.510 2.826 -4.330 1.00 0.00 H new ATOM 0 HA GLN B 24 13.711 1.438 -5.362 1.00 0.00 H new ATOM 0 HB2 GLN B 24 13.886 3.383 -6.888 1.00 0.00 H new ATOM 0 HB3 GLN B 24 12.241 2.798 -6.740 1.00 0.00 H new ATOM 0 HG2 GLN B 24 11.500 4.696 -5.689 1.00 0.00 H new ATOM 0 HG3 GLN B 24 13.014 4.962 -4.848 1.00 0.00 H new ATOM 0 HE21 GLN B 24 14.947 5.348 -6.540 1.00 0.00 H new ATOM 0 HE22 GLN B 24 14.589 6.600 -7.734 1.00 0.00 H new ATOM 903 N ALA B 25 14.458 3.879 -3.331 1.00 0.00 N ATOM 904 CA ALA B 25 15.548 4.517 -2.605 1.00 0.00 C ATOM 905 C ALA B 25 16.299 3.507 -1.743 1.00 0.00 C ATOM 906 O ALA B 25 17.507 3.629 -1.536 1.00 0.00 O ATOM 907 CB ALA B 25 15.015 5.656 -1.748 1.00 0.00 C ATOM 0 H ALA B 25 13.526 4.135 -3.004 1.00 0.00 H new ATOM 0 HA ALA B 25 16.249 4.924 -3.334 1.00 0.00 H new ATOM 0 HB1 ALA B 25 15.840 6.124 -1.211 1.00 0.00 H new ATOM 0 HB2 ALA B 25 14.531 6.396 -2.386 1.00 0.00 H new ATOM 0 HB3 ALA B 25 14.292 5.265 -1.032 1.00 0.00 H new ATOM 913 N LEU B 26 15.576 2.512 -1.240 1.00 0.00 N ATOM 914 CA LEU B 26 16.175 1.482 -0.398 1.00 0.00 C ATOM 915 C LEU B 26 17.035 0.531 -1.226 1.00 0.00 C ATOM 916 O LEU B 26 18.238 0.408 -0.997 1.00 0.00 O ATOM 917 CB LEU B 26 15.088 0.693 0.335 1.00 0.00 C ATOM 918 CG LEU B 26 14.120 1.538 1.165 1.00 0.00 C ATOM 919 CD1 LEU B 26 12.872 0.737 1.503 1.00 0.00 C ATOM 920 CD2 LEU B 26 14.798 2.030 2.435 1.00 0.00 C ATOM 0 H LEU B 26 14.575 2.397 -1.400 1.00 0.00 H new ATOM 0 HA LEU B 26 16.813 1.977 0.335 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.514 0.127 -0.399 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.568 -0.032 0.992 1.00 0.00 H new ATOM 0 HG LEU B 26 13.824 2.405 0.575 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.194 1.352 2.094 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.376 0.431 0.582 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.151 -0.147 2.076 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.095 2.630 3.014 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.121 1.175 3.029 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.664 2.638 2.173 1.00 0.00 H new ATOM 932 N ARG B 27 16.408 -0.141 -2.188 1.00 0.00 N ATOM 933 CA ARG B 27 17.114 -1.086 -3.050 1.00 0.00 C ATOM 934 C ARG B 27 18.331 -0.437 -3.702 1.00 0.00 C ATOM 935 O ARG B 27 19.365 -1.081 -3.883 1.00 0.00 O ATOM 936 CB ARG B 27 16.174 -1.633 -4.126 1.00 0.00 C ATOM 937 CG ARG B 27 15.359 -0.561 -4.832 1.00 0.00 C ATOM 938 CD ARG B 27 13.916 -0.998 -5.035 1.00 0.00 C ATOM 939 NE ARG B 27 13.422 -0.662 -6.368 1.00 0.00 N ATOM 940 CZ ARG B 27 12.268 -1.103 -6.865 1.00 0.00 C ATOM 941 NH1 ARG B 27 11.487 -1.895 -6.141 1.00 0.00 N ATOM 942 NH2 ARG B 27 11.894 -0.749 -8.086 1.00 0.00 N ATOM 0 H ARG B 27 15.413 -0.049 -2.391 1.00 0.00 H new ATOM 0 HA ARG B 27 17.460 -1.910 -2.426 1.00 0.00 H new ATOM 0 HB2 ARG B 27 16.761 -2.176 -4.866 1.00 0.00 H new ATOM 0 HB3 ARG B 27 15.494 -2.352 -3.669 1.00 0.00 H new ATOM 0 HG2 ARG B 27 15.382 0.359 -4.248 1.00 0.00 H new ATOM 0 HG3 ARG B 27 15.811 -0.336 -5.798 1.00 0.00 H new ATOM 0 HD2 ARG B 27 13.839 -2.074 -4.881 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.285 -0.522 -4.284 1.00 0.00 H new ATOM 0 HE ARG B 27 13.995 -0.054 -6.953 1.00 0.00 H new ATOM 0 HH11 ARG B 27 11.770 -2.168 -5.200 1.00 0.00 H new ATOM 0 HH12 ARG B 27 10.604 -2.230 -6.526 1.00 0.00 H new ATOM 0 HH21 ARG B 27 12.490 -0.139 -8.645 1.00 0.00 H new ATOM 0 HH22 ARG B 27 11.010 -1.087 -8.467 1.00 0.00 H new ATOM 956 N HIS B 28 18.203 0.838 -4.053 1.00 0.00 N ATOM 957 CA HIS B 28 19.298 1.566 -4.686 1.00 0.00 C ATOM 958 C HIS B 28 20.516 1.618 -3.768 1.00 0.00 C ATOM 959 O HIS B 28 21.611 1.204 -4.149 1.00 0.00 O ATOM 960 CB HIS B 28 18.855 2.985 -5.047 1.00 0.00 C ATOM 961 CG HIS B 28 19.793 3.683 -5.982 1.00 0.00 C ATOM 962 ND1 HIS B 28 20.755 3.038 -6.727 1.00 0.00 N ATOM 963 CD2 HIS B 28 19.901 5.000 -6.291 1.00 0.00 C ATOM 964 CE1 HIS B 28 21.405 3.963 -7.447 1.00 0.00 C ATOM 965 NE2 HIS B 28 20.924 5.170 -7.219 1.00 0.00 N ATOM 0 H HIS B 28 17.356 1.388 -3.911 1.00 0.00 H new ATOM 0 HA HIS B 28 19.574 1.038 -5.599 1.00 0.00 H new ATOM 0 HB2 HIS B 28 17.865 2.944 -5.502 1.00 0.00 H new ATOM 0 HB3 HIS B 28 18.762 3.572 -4.133 1.00 0.00 H new ATOM 0 HD2 HIS B 28 19.290 5.791 -5.882 1.00 0.00 H new ATOM 0 HE1 HIS B 28 22.217 3.748 -8.126 1.00 0.00 H new ATOM 0 HE2 HIS B 28 21.237 6.046 -7.636 1.00 0.00 H new ATOM 973 N LYS B 29 20.317 2.128 -2.558 1.00 0.00 N ATOM 974 CA LYS B 29 21.398 2.232 -1.585 1.00 0.00 C ATOM 975 C LYS B 29 21.482 0.974 -0.726 1.00 0.00 C ATOM 976 O LYS B 29 21.500 1.046 0.503 1.00 0.00 O ATOM 977 CB LYS B 29 21.195 3.462 -0.697 1.00 0.00 C ATOM 978 CG LYS B 29 22.439 3.866 0.078 1.00 0.00 C ATOM 979 CD LYS B 29 22.959 5.224 -0.366 1.00 0.00 C ATOM 980 CE LYS B 29 24.352 5.492 0.179 1.00 0.00 C ATOM 981 NZ LYS B 29 24.619 6.949 0.330 1.00 0.00 N ATOM 0 H LYS B 29 19.417 2.476 -2.227 1.00 0.00 H new ATOM 0 HA LYS B 29 22.336 2.338 -2.130 1.00 0.00 H new ATOM 0 HB2 LYS B 29 20.876 4.299 -1.318 1.00 0.00 H new ATOM 0 HB3 LYS B 29 20.388 3.262 0.007 1.00 0.00 H new ATOM 0 HG2 LYS B 29 22.211 3.894 1.144 1.00 0.00 H new ATOM 0 HG3 LYS B 29 23.216 3.115 -0.063 1.00 0.00 H new ATOM 0 HD2 LYS B 29 22.978 5.269 -1.455 1.00 0.00 H new ATOM 0 HD3 LYS B 29 22.278 6.004 -0.027 1.00 0.00 H new ATOM 0 HE2 LYS B 29 24.464 5.000 1.145 1.00 0.00 H new ATOM 0 HE3 LYS B 29 25.094 5.054 -0.489 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 25.579 7.089 0.704 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 24.537 7.415 -0.596 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 23.927 7.362 0.988 1.00 0.00 H new ATOM 995 N GLY B 30 21.530 -0.182 -1.382 1.00 0.00 N ATOM 996 CA GLY B 30 21.610 -1.439 -0.663 1.00 0.00 C ATOM 997 C GLY B 30 20.380 -1.703 0.185 1.00 0.00 C ATOM 998 O GLY B 30 20.084 -0.951 1.114 1.00 0.00 O ATOM 0 H GLY B 30 21.515 -0.270 -2.398 1.00 0.00 H new ATOM 0 HA2 GLY B 30 21.738 -2.254 -1.376 1.00 0.00 H new ATOM 0 HA3 GLY B 30 22.493 -1.433 -0.024 1.00 0.00 H new HETATM 1002 N NH2 B 31 19.657 -2.771 -0.133 1.00 0.00 N TER 1005 NH2 B 31