USER MOD reduce.3.24.130724 H: found=0, std=0, add=507, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 509 hydrogens (10 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 GLN : amide:sc= -0.0633 X(o=-0.063,f=0) USER MOD Single : A 7 LYS NZ :NH3+ -144:sc= -0.231 (180deg=-0.945) USER MOD Single : A 11 GLN : amide:sc= -0.307 X(o=-0.31,f=-0.18) USER MOD Single : A 16 ASN : amide:sc= -3.04! C(o=-3!,f=-3.1!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0234 K(o=-0.023,f=-1.5!) USER MOD Single : A 21 GLN : amide:sc= 0.0844 K(o=0.084,f=-2.3!) USER MOD Single : A 25 GLN : amide:sc= -0.239 X(o=-0.24,f=0) USER MOD Single : A 28 HIS : no HD1:sc= -0.111 K(o=-0.11,f=-0.61) USER MOD Single : B 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 6 LYS NZ :NH3+ -119:sc= -0.0283 (180deg=-0.957) 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= -8.68! C(o=-8.7!,f=-11!) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 24 GLN : amide:sc= -0.203 X(o=-0.2,f=0) USER MOD Single : B 28 HIS : no HD1:sc= -1.03 X(o=-1,f=-1.2) USER MOD Single : B 29 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.539) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -23.220 -1.193 -4.522 1.00 0.00 C HETATM 2 O ACE A 0 -23.562 -0.867 -3.386 1.00 0.00 O HETATM 3 CH3 ACE A 0 -23.253 -0.187 -5.667 1.00 0.00 C HETATM 0 H1 ACE A 0 -22.250 -0.071 -6.078 1.00 0.00 H new HETATM 0 H2 ACE A 0 -23.926 -0.545 -6.446 1.00 0.00 H new HETATM 0 H3 ACE A 0 -23.607 0.775 -5.296 1.00 0.00 H new ATOM 7 N GLU A 1 -22.803 -2.417 -4.831 1.00 0.00 N ATOM 8 CA GLU A 1 -22.722 -3.471 -3.831 1.00 0.00 C ATOM 9 C GLU A 1 -21.355 -3.481 -3.163 1.00 0.00 C ATOM 10 O GLU A 1 -20.388 -2.928 -3.686 1.00 0.00 O ATOM 11 CB GLU A 1 -23.002 -4.833 -4.469 1.00 0.00 C ATOM 12 CG GLU A 1 -21.969 -5.243 -5.506 1.00 0.00 C ATOM 13 CD GLU A 1 -22.232 -6.625 -6.072 1.00 0.00 C ATOM 14 OE1 GLU A 1 -21.864 -7.618 -5.409 1.00 0.00 O ATOM 15 OE2 GLU A 1 -22.803 -6.714 -7.179 1.00 0.00 O ATOM 0 H GLU A 1 -22.516 -2.702 -5.768 1.00 0.00 H new ATOM 0 HA GLU A 1 -23.477 -3.274 -3.070 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -23.039 -5.591 -3.686 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -23.986 -4.810 -4.938 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -21.966 -4.516 -6.318 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -20.977 -5.221 -5.055 1.00 0.00 H new ATOM 22 N VAL A 2 -21.288 -4.117 -2.004 1.00 0.00 N ATOM 23 CA VAL A 2 -20.047 -4.215 -1.242 1.00 0.00 C ATOM 24 C VAL A 2 -18.883 -4.642 -2.131 1.00 0.00 C ATOM 25 O VAL A 2 -17.804 -4.050 -2.088 1.00 0.00 O ATOM 26 CB VAL A 2 -20.192 -5.229 -0.095 1.00 0.00 C ATOM 27 CG1 VAL A 2 -18.911 -5.314 0.721 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.373 -4.864 0.791 1.00 0.00 C ATOM 0 H VAL A 2 -22.085 -4.578 -1.565 1.00 0.00 H new ATOM 0 HA VAL A 2 -19.841 -3.225 -0.835 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.378 -6.211 -0.529 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -19.040 -6.038 1.526 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.090 -5.629 0.077 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.684 -4.336 1.145 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -21.461 -5.592 1.598 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -21.218 -3.871 1.213 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -22.287 -4.867 0.198 1.00 0.00 H new ATOM 38 N ALA A 3 -19.109 -5.678 -2.932 1.00 0.00 N ATOM 39 CA ALA A 3 -18.086 -6.196 -3.830 1.00 0.00 C ATOM 40 C ALA A 3 -17.435 -5.079 -4.640 1.00 0.00 C ATOM 41 O ALA A 3 -16.276 -5.186 -5.041 1.00 0.00 O ATOM 42 CB ALA A 3 -18.687 -7.243 -4.753 1.00 0.00 C ATOM 0 H ALA A 3 -19.997 -6.177 -2.977 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.307 -6.659 -3.224 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.915 -7.625 -5.421 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.091 -8.063 -4.159 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -19.486 -6.793 -5.342 1.00 0.00 H new ATOM 48 N GLN A 4 -18.184 -4.008 -4.873 1.00 0.00 N ATOM 49 CA GLN A 4 -17.674 -2.872 -5.631 1.00 0.00 C ATOM 50 C GLN A 4 -16.557 -2.168 -4.867 1.00 0.00 C ATOM 51 O GLN A 4 -15.687 -1.534 -5.464 1.00 0.00 O ATOM 52 CB GLN A 4 -18.803 -1.885 -5.935 1.00 0.00 C ATOM 53 CG GLN A 4 -19.915 -2.477 -6.784 1.00 0.00 C ATOM 54 CD GLN A 4 -19.648 -2.343 -8.270 1.00 0.00 C ATOM 55 OE1 GLN A 4 -19.475 -3.338 -8.974 1.00 0.00 O ATOM 56 NE2 GLN A 4 -19.609 -1.107 -8.755 1.00 0.00 N ATOM 0 H GLN A 4 -19.145 -3.902 -4.549 1.00 0.00 H new ATOM 0 HA GLN A 4 -17.268 -3.246 -6.571 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -19.225 -1.528 -4.996 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -18.388 -1.018 -6.448 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -20.036 -3.531 -6.534 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -20.855 -1.982 -6.541 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -19.758 -0.311 -8.135 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -19.430 -0.954 -9.747 1.00 0.00 H new ATOM 65 N LEU A 5 -16.586 -2.285 -3.541 1.00 0.00 N ATOM 66 CA LEU A 5 -15.574 -1.663 -2.694 1.00 0.00 C ATOM 67 C LEU A 5 -14.598 -2.704 -2.161 1.00 0.00 C ATOM 68 O LEU A 5 -13.413 -2.422 -1.983 1.00 0.00 O ATOM 69 CB LEU A 5 -16.230 -0.929 -1.526 1.00 0.00 C ATOM 70 CG LEU A 5 -17.209 0.175 -1.920 1.00 0.00 C ATOM 71 CD1 LEU A 5 -17.806 0.816 -0.679 1.00 0.00 C ATOM 72 CD2 LEU A 5 -16.516 1.218 -2.783 1.00 0.00 C ATOM 0 H LEU A 5 -17.300 -2.805 -3.031 1.00 0.00 H new ATOM 0 HA LEU A 5 -15.024 -0.946 -3.303 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -16.757 -1.657 -0.910 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -15.447 -0.494 -0.905 1.00 0.00 H new ATOM 0 HG LEU A 5 -18.017 -0.267 -2.503 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -18.502 1.601 -0.974 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -18.336 0.061 -0.098 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -17.009 1.247 -0.073 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -17.228 1.997 -3.055 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -15.690 1.660 -2.226 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -16.133 0.746 -3.687 1.00 0.00 H new ATOM 84 N GLU A 6 -15.104 -3.907 -1.904 1.00 0.00 N ATOM 85 CA GLU A 6 -14.276 -4.993 -1.390 1.00 0.00 C ATOM 86 C GLU A 6 -12.988 -5.124 -2.196 1.00 0.00 C ATOM 87 O GLU A 6 -11.955 -5.544 -1.675 1.00 0.00 O ATOM 88 CB GLU A 6 -15.047 -6.312 -1.424 1.00 0.00 C ATOM 89 CG GLU A 6 -16.012 -6.484 -0.264 1.00 0.00 C ATOM 90 CD GLU A 6 -15.365 -7.140 0.939 1.00 0.00 C ATOM 91 OE1 GLU A 6 -14.630 -8.133 0.751 1.00 0.00 O ATOM 92 OE2 GLU A 6 -15.593 -6.663 2.071 1.00 0.00 O ATOM 0 H GLU A 6 -16.084 -4.154 -2.043 1.00 0.00 H new ATOM 0 HA GLU A 6 -14.016 -4.759 -0.358 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.603 -6.374 -2.360 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.336 -7.138 -1.420 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -16.404 -5.509 0.025 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.861 -7.086 -0.589 1.00 0.00 H new ATOM 99 N LYS A 7 -13.060 -4.757 -3.471 1.00 0.00 N ATOM 100 CA LYS A 7 -11.904 -4.829 -4.351 1.00 0.00 C ATOM 101 C LYS A 7 -11.015 -3.607 -4.168 1.00 0.00 C ATOM 102 O LYS A 7 -9.794 -3.692 -4.291 1.00 0.00 O ATOM 103 CB LYS A 7 -12.349 -4.943 -5.809 1.00 0.00 C ATOM 104 CG LYS A 7 -13.490 -5.924 -6.021 1.00 0.00 C ATOM 105 CD LYS A 7 -14.274 -5.602 -7.281 1.00 0.00 C ATOM 106 CE LYS A 7 -14.885 -4.211 -7.218 1.00 0.00 C ATOM 107 NZ LYS A 7 -14.131 -3.234 -8.053 1.00 0.00 N ATOM 0 H LYS A 7 -13.908 -4.407 -3.916 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.330 -5.718 -4.090 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.656 -3.959 -6.165 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.498 -5.251 -6.417 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.093 -6.937 -6.087 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -14.157 -5.899 -5.160 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.617 -5.673 -8.148 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -15.063 -6.341 -7.418 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -15.921 -4.254 -7.556 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -14.901 -3.868 -6.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -14.125 -2.307 -7.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -13.153 -3.566 -8.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -14.588 -3.147 -8.983 1.00 0.00 H new ATOM 121 N GLU A 8 -11.633 -2.468 -3.862 1.00 0.00 N ATOM 122 CA GLU A 8 -10.886 -1.235 -3.649 1.00 0.00 C ATOM 123 C GLU A 8 -9.800 -1.449 -2.602 1.00 0.00 C ATOM 124 O GLU A 8 -8.753 -0.802 -2.632 1.00 0.00 O ATOM 125 CB GLU A 8 -11.821 -0.106 -3.218 1.00 0.00 C ATOM 126 CG GLU A 8 -11.207 1.278 -3.359 1.00 0.00 C ATOM 127 CD GLU A 8 -12.217 2.321 -3.797 1.00 0.00 C ATOM 128 OE1 GLU A 8 -12.723 2.218 -4.934 1.00 0.00 O ATOM 129 OE2 GLU A 8 -12.500 3.242 -3.002 1.00 0.00 O ATOM 0 H GLU A 8 -12.643 -2.375 -3.757 1.00 0.00 H new ATOM 0 HA GLU A 8 -10.415 -0.952 -4.590 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -12.733 -0.153 -3.814 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -12.111 -0.262 -2.179 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.771 1.577 -2.406 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.393 1.239 -4.083 1.00 0.00 H new ATOM 136 N VAL A 9 -10.053 -2.381 -1.687 1.00 0.00 N ATOM 137 CA VAL A 9 -9.095 -2.706 -0.640 1.00 0.00 C ATOM 138 C VAL A 9 -8.061 -3.691 -1.174 1.00 0.00 C ATOM 139 O VAL A 9 -6.858 -3.510 -0.987 1.00 0.00 O ATOM 140 CB VAL A 9 -9.790 -3.310 0.597 1.00 0.00 C ATOM 141 CG1 VAL A 9 -8.772 -3.700 1.660 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.806 -2.332 1.165 1.00 0.00 C ATOM 0 H VAL A 9 -10.916 -2.924 -1.651 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.606 -1.780 -0.336 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.313 -4.214 0.284 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.289 -4.123 2.521 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.084 -4.439 1.251 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.213 -2.817 1.970 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.288 -2.773 2.037 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.301 -1.411 1.456 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.559 -2.109 0.409 1.00 0.00 H new ATOM 152 N ALA A 10 -8.541 -4.725 -1.858 1.00 0.00 N ATOM 153 CA ALA A 10 -7.659 -5.726 -2.438 1.00 0.00 C ATOM 154 C ALA A 10 -6.736 -5.081 -3.463 1.00 0.00 C ATOM 155 O ALA A 10 -5.594 -5.505 -3.643 1.00 0.00 O ATOM 156 CB ALA A 10 -8.471 -6.843 -3.079 1.00 0.00 C ATOM 0 H ALA A 10 -9.534 -4.890 -2.023 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.050 -6.158 -1.644 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.796 -7.583 -3.508 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.097 -7.318 -2.323 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.102 -6.429 -3.865 1.00 0.00 H new ATOM 162 N GLN A 11 -7.240 -4.043 -4.127 1.00 0.00 N ATOM 163 CA GLN A 11 -6.467 -3.320 -5.130 1.00 0.00 C ATOM 164 C GLN A 11 -5.114 -2.895 -4.566 1.00 0.00 C ATOM 165 O GLN A 11 -4.067 -3.339 -5.039 1.00 0.00 O ATOM 166 CB GLN A 11 -7.242 -2.091 -5.610 1.00 0.00 C ATOM 167 CG GLN A 11 -6.498 -1.269 -6.652 1.00 0.00 C ATOM 168 CD GLN A 11 -6.236 0.153 -6.195 1.00 0.00 C ATOM 169 OE1 GLN A 11 -5.132 0.673 -6.348 1.00 0.00 O ATOM 170 NE2 GLN A 11 -7.255 0.790 -5.628 1.00 0.00 N ATOM 0 H GLN A 11 -8.184 -3.684 -3.986 1.00 0.00 H new ATOM 0 HA GLN A 11 -6.296 -3.986 -5.976 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.196 -2.414 -6.028 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -7.468 -1.457 -4.753 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.549 -1.754 -6.882 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.077 -1.249 -7.575 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.154 0.320 -5.521 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.138 1.749 -5.300 1.00 0.00 H new ATOM 179 N LEU A 12 -5.141 -2.036 -3.550 1.00 0.00 N ATOM 180 CA LEU A 12 -3.913 -1.562 -2.926 1.00 0.00 C ATOM 181 C LEU A 12 -3.175 -2.704 -2.246 1.00 0.00 C ATOM 182 O LEU A 12 -1.956 -2.807 -2.344 1.00 0.00 O ATOM 183 CB LEU A 12 -4.210 -0.471 -1.902 1.00 0.00 C ATOM 184 CG LEU A 12 -4.887 0.777 -2.464 1.00 0.00 C ATOM 185 CD1 LEU A 12 -5.352 1.672 -1.332 1.00 0.00 C ATOM 186 CD2 LEU A 12 -3.936 1.528 -3.383 1.00 0.00 C ATOM 0 H LEU A 12 -5.996 -1.657 -3.144 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.283 -1.150 -3.714 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.845 -0.890 -1.122 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.274 -0.175 -1.427 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.757 0.473 -3.046 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.833 2.559 -1.744 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.063 1.130 -0.708 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.495 1.971 -0.729 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.434 2.415 -3.775 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.050 1.827 -2.824 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.642 0.881 -4.210 1.00 0.00 H new ATOM 198 N GLU A 13 -3.923 -3.565 -1.555 1.00 0.00 N ATOM 199 CA GLU A 13 -3.330 -4.704 -0.859 1.00 0.00 C ATOM 200 C GLU A 13 -2.291 -5.397 -1.737 1.00 0.00 C ATOM 201 O GLU A 13 -1.325 -5.974 -1.238 1.00 0.00 O ATOM 202 CB GLU A 13 -4.415 -5.697 -0.439 1.00 0.00 C ATOM 203 CG GLU A 13 -5.150 -5.293 0.830 1.00 0.00 C ATOM 204 CD GLU A 13 -6.320 -6.205 1.145 1.00 0.00 C ATOM 205 OE1 GLU A 13 -6.610 -7.106 0.329 1.00 0.00 O ATOM 206 OE2 GLU A 13 -6.947 -6.019 2.209 1.00 0.00 O ATOM 0 H GLU A 13 -4.936 -3.495 -1.463 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.830 -4.332 0.035 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.136 -5.799 -1.250 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.961 -6.677 -0.290 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.452 -5.302 1.667 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.510 -4.270 0.726 1.00 0.00 H new ATOM 213 N ALA A 14 -2.490 -5.320 -3.050 1.00 0.00 N ATOM 214 CA ALA A 14 -1.565 -5.921 -3.998 1.00 0.00 C ATOM 215 C ALA A 14 -0.274 -5.112 -4.076 1.00 0.00 C ATOM 216 O ALA A 14 0.821 -5.660 -3.942 1.00 0.00 O ATOM 217 CB ALA A 14 -2.210 -6.031 -5.372 1.00 0.00 C ATOM 0 H ALA A 14 -3.285 -4.846 -3.479 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.319 -6.924 -3.650 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.505 -6.483 -6.070 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.103 -6.652 -5.306 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.484 -5.037 -5.726 1.00 0.00 H new ATOM 223 N GLU A 15 -0.406 -3.802 -4.285 1.00 0.00 N ATOM 224 CA GLU A 15 0.733 -2.925 -4.372 1.00 0.00 C ATOM 225 C GLU A 15 1.336 -2.682 -2.991 1.00 0.00 C ATOM 226 O GLU A 15 2.548 -2.787 -2.806 1.00 0.00 O ATOM 227 CB GLU A 15 0.310 -1.610 -5.021 1.00 0.00 C ATOM 228 CG GLU A 15 -1.102 -1.149 -4.690 1.00 0.00 C ATOM 229 CD GLU A 15 -1.401 0.240 -5.225 1.00 0.00 C ATOM 230 OE1 GLU A 15 -0.654 1.181 -4.887 1.00 0.00 O ATOM 231 OE2 GLU A 15 -2.382 0.384 -5.984 1.00 0.00 O ATOM 0 H GLU A 15 -1.305 -3.333 -4.396 1.00 0.00 H new ATOM 0 HA GLU A 15 1.500 -3.395 -4.988 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.010 -0.832 -4.717 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.397 -1.712 -6.103 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.819 -1.857 -5.106 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.239 -1.155 -3.609 1.00 0.00 H new ATOM 238 N ASN A 16 0.485 -2.374 -2.014 1.00 0.00 N ATOM 239 CA ASN A 16 0.947 -2.141 -0.653 1.00 0.00 C ATOM 240 C ASN A 16 1.704 -3.361 -0.126 1.00 0.00 C ATOM 241 O ASN A 16 2.494 -3.255 0.812 1.00 0.00 O ATOM 242 CB ASN A 16 -0.241 -1.813 0.257 1.00 0.00 C ATOM 243 CG ASN A 16 0.185 -1.465 1.669 1.00 0.00 C ATOM 244 OD1 ASN A 16 1.376 -1.391 1.971 1.00 0.00 O ATOM 245 ND2 ASN A 16 -0.789 -1.247 2.542 1.00 0.00 N ATOM 0 H ASN A 16 -0.523 -2.281 -2.141 1.00 0.00 H new ATOM 0 HA ASN A 16 1.630 -1.291 -0.657 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.799 -0.978 -0.167 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.918 -2.666 0.286 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.564 -1.007 3.508 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.763 -1.319 2.248 1.00 0.00 H new ATOM 252 N TYR A 17 1.461 -4.517 -0.741 1.00 0.00 N ATOM 253 CA TYR A 17 2.122 -5.752 -0.340 1.00 0.00 C ATOM 254 C TYR A 17 3.427 -5.951 -1.113 1.00 0.00 C ATOM 255 O TYR A 17 4.466 -6.247 -0.525 1.00 0.00 O ATOM 256 CB TYR A 17 1.188 -6.948 -0.565 1.00 0.00 C ATOM 257 CG TYR A 17 1.878 -8.294 -0.483 1.00 0.00 C ATOM 258 CD1 TYR A 17 2.106 -8.907 0.743 1.00 0.00 C ATOM 259 CD2 TYR A 17 2.301 -8.950 -1.632 1.00 0.00 C ATOM 260 CE1 TYR A 17 2.737 -10.134 0.821 1.00 0.00 C ATOM 261 CE2 TYR A 17 2.932 -10.178 -1.563 1.00 0.00 C ATOM 262 CZ TYR A 17 3.147 -10.765 -0.334 1.00 0.00 C ATOM 263 OH TYR A 17 3.774 -11.988 -0.260 1.00 0.00 O ATOM 0 H TYR A 17 0.810 -4.622 -1.519 1.00 0.00 H new ATOM 0 HA TYR A 17 2.362 -5.681 0.721 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.389 -6.916 0.175 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.720 -6.851 -1.544 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.785 -8.416 1.650 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.134 -8.493 -2.596 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.908 -10.596 1.782 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.255 -10.675 -2.466 1.00 0.00 H new ATOM 0 HH TYR A 17 3.997 -12.296 -1.163 1.00 0.00 H new ATOM 273 N GLN A 18 3.363 -5.795 -2.436 1.00 0.00 N ATOM 274 CA GLN A 18 4.540 -5.971 -3.286 1.00 0.00 C ATOM 275 C GLN A 18 5.731 -5.163 -2.770 1.00 0.00 C ATOM 276 O GLN A 18 6.884 -5.529 -2.998 1.00 0.00 O ATOM 277 CB GLN A 18 4.216 -5.593 -4.739 1.00 0.00 C ATOM 278 CG GLN A 18 4.263 -4.098 -5.029 1.00 0.00 C ATOM 279 CD GLN A 18 4.224 -3.797 -6.514 1.00 0.00 C ATOM 280 OE1 GLN A 18 4.469 -4.673 -7.343 1.00 0.00 O ATOM 281 NE2 GLN A 18 3.916 -2.552 -6.858 1.00 0.00 N ATOM 0 H GLN A 18 2.511 -5.548 -2.940 1.00 0.00 H new ATOM 0 HA GLN A 18 4.819 -7.024 -3.254 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.920 -6.100 -5.399 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.222 -5.967 -4.985 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.421 -3.609 -4.539 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.171 -3.675 -4.599 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.720 -1.857 -6.137 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.875 -2.290 -7.843 1.00 0.00 H new ATOM 290 N LEU A 19 5.447 -4.074 -2.065 1.00 0.00 N ATOM 291 CA LEU A 19 6.492 -3.226 -1.506 1.00 0.00 C ATOM 292 C LEU A 19 6.943 -3.771 -0.159 1.00 0.00 C ATOM 293 O LEU A 19 8.096 -4.158 0.012 1.00 0.00 O ATOM 294 CB LEU A 19 5.980 -1.799 -1.337 1.00 0.00 C ATOM 295 CG LEU A 19 5.613 -1.079 -2.636 1.00 0.00 C ATOM 296 CD1 LEU A 19 5.207 0.359 -2.354 1.00 0.00 C ATOM 297 CD2 LEU A 19 6.777 -1.120 -3.615 1.00 0.00 C ATOM 0 H LEU A 19 4.498 -3.757 -1.867 1.00 0.00 H new ATOM 0 HA LEU A 19 7.339 -3.221 -2.192 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.102 -1.819 -0.691 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.742 -1.216 -0.820 1.00 0.00 H new ATOM 0 HG LEU A 19 4.764 -1.594 -3.086 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.950 0.855 -3.290 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.344 0.370 -1.689 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.036 0.885 -1.881 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.498 -0.603 -4.533 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.643 -0.629 -3.171 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.024 -2.157 -3.843 1.00 0.00 H new ATOM 309 N GLU A 20 6.016 -3.800 0.795 1.00 0.00 N ATOM 310 CA GLU A 20 6.301 -4.296 2.137 1.00 0.00 C ATOM 311 C GLU A 20 7.072 -5.614 2.094 1.00 0.00 C ATOM 312 O GLU A 20 7.862 -5.910 2.991 1.00 0.00 O ATOM 313 CB GLU A 20 4.998 -4.478 2.917 1.00 0.00 C ATOM 314 CG GLU A 20 5.093 -4.049 4.373 1.00 0.00 C ATOM 315 CD GLU A 20 4.805 -5.184 5.337 1.00 0.00 C ATOM 316 OE1 GLU A 20 5.149 -6.340 5.013 1.00 0.00 O ATOM 317 OE2 GLU A 20 4.236 -4.916 6.416 1.00 0.00 O ATOM 0 H GLU A 20 5.056 -3.484 0.661 1.00 0.00 H new ATOM 0 HA GLU A 20 6.925 -3.558 2.641 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.210 -3.905 2.429 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.703 -5.526 2.875 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.091 -3.657 4.568 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.390 -3.236 4.555 1.00 0.00 H new ATOM 324 N GLN A 21 6.840 -6.403 1.048 1.00 0.00 N ATOM 325 CA GLN A 21 7.516 -7.681 0.899 1.00 0.00 C ATOM 326 C GLN A 21 8.911 -7.497 0.309 1.00 0.00 C ATOM 327 O GLN A 21 9.841 -8.219 0.666 1.00 0.00 O ATOM 328 CB GLN A 21 6.694 -8.619 0.019 1.00 0.00 C ATOM 329 CG GLN A 21 6.348 -8.038 -1.342 1.00 0.00 C ATOM 330 CD GLN A 21 7.010 -8.787 -2.484 1.00 0.00 C ATOM 331 OE1 GLN A 21 7.429 -9.935 -2.328 1.00 0.00 O ATOM 332 NE2 GLN A 21 7.107 -8.141 -3.639 1.00 0.00 N ATOM 0 H GLN A 21 6.190 -6.177 0.295 1.00 0.00 H new ATOM 0 HA GLN A 21 7.619 -8.124 1.889 1.00 0.00 H new ATOM 0 HB2 GLN A 21 7.248 -9.547 -0.123 1.00 0.00 H new ATOM 0 HB3 GLN A 21 5.771 -8.875 0.540 1.00 0.00 H new ATOM 0 HG2 GLN A 21 5.267 -8.059 -1.477 1.00 0.00 H new ATOM 0 HG3 GLN A 21 6.653 -6.992 -1.374 1.00 0.00 H new ATOM 0 HE21 GLN A 21 6.746 -7.191 -3.724 1.00 0.00 H new ATOM 0 HE22 GLN A 21 7.542 -8.595 -4.442 1.00 0.00 H new ATOM 341 N GLU A 22 9.058 -6.521 -0.586 1.00 0.00 N ATOM 342 CA GLU A 22 10.357 -6.254 -1.198 1.00 0.00 C ATOM 343 C GLU A 22 11.195 -5.363 -0.286 1.00 0.00 C ATOM 344 O GLU A 22 12.425 -5.380 -0.337 1.00 0.00 O ATOM 345 CB GLU A 22 10.193 -5.613 -2.580 1.00 0.00 C ATOM 346 CG GLU A 22 9.648 -4.194 -2.546 1.00 0.00 C ATOM 347 CD GLU A 22 10.440 -3.243 -3.421 1.00 0.00 C ATOM 348 OE1 GLU A 22 11.649 -3.485 -3.620 1.00 0.00 O ATOM 349 OE2 GLU A 22 9.850 -2.257 -3.912 1.00 0.00 O ATOM 0 H GLU A 22 8.304 -5.910 -0.900 1.00 0.00 H new ATOM 0 HA GLU A 22 10.875 -7.204 -1.331 1.00 0.00 H new ATOM 0 HB2 GLU A 22 11.160 -5.607 -3.083 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.526 -6.233 -3.179 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.608 -4.201 -2.872 1.00 0.00 H new ATOM 0 HG3 GLU A 22 9.658 -3.830 -1.519 1.00 0.00 H new ATOM 356 N VAL A 23 10.513 -4.602 0.563 1.00 0.00 N ATOM 357 CA VAL A 23 11.173 -3.719 1.510 1.00 0.00 C ATOM 358 C VAL A 23 11.998 -4.533 2.504 1.00 0.00 C ATOM 359 O VAL A 23 12.983 -4.046 3.061 1.00 0.00 O ATOM 360 CB VAL A 23 10.141 -2.869 2.279 1.00 0.00 C ATOM 361 CG1 VAL A 23 10.828 -1.934 3.265 1.00 0.00 C ATOM 362 CG2 VAL A 23 9.261 -2.090 1.307 1.00 0.00 C ATOM 0 H VAL A 23 9.494 -4.581 0.612 1.00 0.00 H new ATOM 0 HA VAL A 23 11.830 -3.055 0.949 1.00 0.00 H new ATOM 0 HB VAL A 23 9.503 -3.542 2.852 1.00 0.00 H new ATOM 0 HG11 VAL A 23 10.077 -1.347 3.793 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.401 -2.520 3.983 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.498 -1.265 2.725 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.539 -1.496 1.866 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.883 -1.430 0.702 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.732 -2.787 0.657 1.00 0.00 H new ATOM 372 N ALA A 24 11.582 -5.778 2.715 1.00 0.00 N ATOM 373 CA ALA A 24 12.268 -6.678 3.632 1.00 0.00 C ATOM 374 C ALA A 24 13.604 -7.145 3.058 1.00 0.00 C ATOM 375 O ALA A 24 14.494 -7.564 3.798 1.00 0.00 O ATOM 376 CB ALA A 24 11.377 -7.873 3.943 1.00 0.00 C ATOM 0 H ALA A 24 10.767 -6.188 2.259 1.00 0.00 H new ATOM 0 HA ALA A 24 12.477 -6.134 4.553 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.894 -8.544 4.629 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.451 -7.527 4.403 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.147 -8.405 3.020 1.00 0.00 H new ATOM 382 N GLN A 25 13.738 -7.073 1.736 1.00 0.00 N ATOM 383 CA GLN A 25 14.965 -7.490 1.066 1.00 0.00 C ATOM 384 C GLN A 25 15.745 -6.288 0.541 1.00 0.00 C ATOM 385 O GLN A 25 16.964 -6.353 0.373 1.00 0.00 O ATOM 386 CB GLN A 25 14.641 -8.441 -0.090 1.00 0.00 C ATOM 387 CG GLN A 25 13.893 -9.693 0.339 1.00 0.00 C ATOM 388 CD GLN A 25 13.038 -10.268 -0.773 1.00 0.00 C ATOM 389 OE1 GLN A 25 13.396 -11.270 -1.390 1.00 0.00 O ATOM 390 NE2 GLN A 25 11.901 -9.633 -1.033 1.00 0.00 N ATOM 0 H GLN A 25 13.011 -6.730 1.108 1.00 0.00 H new ATOM 0 HA GLN A 25 15.585 -8.008 1.798 1.00 0.00 H new ATOM 0 HB2 GLN A 25 14.045 -7.908 -0.831 1.00 0.00 H new ATOM 0 HB3 GLN A 25 15.570 -8.733 -0.579 1.00 0.00 H new ATOM 0 HG2 GLN A 25 14.610 -10.446 0.668 1.00 0.00 H new ATOM 0 HG3 GLN A 25 13.260 -9.459 1.195 1.00 0.00 H new ATOM 0 HE21 GLN A 25 11.645 -8.805 -0.495 1.00 0.00 H new ATOM 0 HE22 GLN A 25 11.284 -9.973 -1.771 1.00 0.00 H new ATOM 399 N LEU A 26 15.039 -5.191 0.277 1.00 0.00 N ATOM 400 CA LEU A 26 15.670 -3.976 -0.234 1.00 0.00 C ATOM 401 C LEU A 26 16.836 -3.548 0.650 1.00 0.00 C ATOM 402 O LEU A 26 17.999 -3.673 0.263 1.00 0.00 O ATOM 403 CB LEU A 26 14.645 -2.844 -0.335 1.00 0.00 C ATOM 404 CG LEU A 26 13.756 -2.889 -1.581 1.00 0.00 C ATOM 405 CD1 LEU A 26 12.403 -2.259 -1.297 1.00 0.00 C ATOM 406 CD2 LEU A 26 14.437 -2.190 -2.747 1.00 0.00 C ATOM 0 H LEU A 26 14.030 -5.118 0.408 1.00 0.00 H new ATOM 0 HA LEU A 26 16.058 -4.194 -1.229 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.008 -2.870 0.549 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.174 -1.891 -0.318 1.00 0.00 H new ATOM 0 HG LEU A 26 13.597 -3.933 -1.851 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.786 -2.301 -2.195 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.910 -2.804 -0.492 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.541 -1.219 -1.000 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.791 -2.232 -3.624 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.628 -1.149 -2.486 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.381 -2.687 -2.968 1.00 0.00 H new ATOM 418 N GLU A 27 16.523 -3.044 1.840 1.00 0.00 N ATOM 419 CA GLU A 27 17.554 -2.601 2.773 1.00 0.00 C ATOM 420 C GLU A 27 18.511 -3.741 3.115 1.00 0.00 C ATOM 421 O GLU A 27 19.631 -3.507 3.567 1.00 0.00 O ATOM 422 CB GLU A 27 16.925 -2.042 4.055 1.00 0.00 C ATOM 423 CG GLU A 27 15.702 -2.809 4.537 1.00 0.00 C ATOM 424 CD GLU A 27 15.944 -4.304 4.628 1.00 0.00 C ATOM 425 OE1 GLU A 27 16.727 -4.727 5.505 1.00 0.00 O ATOM 426 OE2 GLU A 27 15.351 -5.052 3.824 1.00 0.00 O ATOM 0 H GLU A 27 15.568 -2.932 2.180 1.00 0.00 H new ATOM 0 HA GLU A 27 18.121 -1.808 2.286 1.00 0.00 H new ATOM 0 HB2 GLU A 27 17.676 -2.044 4.845 1.00 0.00 H new ATOM 0 HB3 GLU A 27 16.644 -1.003 3.885 1.00 0.00 H new ATOM 0 HG2 GLU A 27 15.406 -2.433 5.516 1.00 0.00 H new ATOM 0 HG3 GLU A 27 14.870 -2.621 3.858 1.00 0.00 H new ATOM 433 N HIS A 28 18.065 -4.976 2.896 1.00 0.00 N ATOM 434 CA HIS A 28 18.885 -6.149 3.180 1.00 0.00 C ATOM 435 C HIS A 28 19.983 -6.313 2.135 1.00 0.00 C ATOM 436 O HIS A 28 21.165 -6.132 2.428 1.00 0.00 O ATOM 437 CB HIS A 28 18.012 -7.405 3.223 1.00 0.00 C ATOM 438 CG HIS A 28 18.769 -8.653 3.559 1.00 0.00 C ATOM 439 ND1 HIS A 28 20.019 -8.660 4.136 1.00 0.00 N ATOM 440 CD2 HIS A 28 18.429 -9.955 3.387 1.00 0.00 C ATOM 441 CE1 HIS A 28 20.392 -9.938 4.293 1.00 0.00 C ATOM 442 NE2 HIS A 28 19.461 -10.763 3.855 1.00 0.00 N ATOM 0 H HIS A 28 17.140 -5.189 2.523 1.00 0.00 H new ATOM 0 HA HIS A 28 19.356 -6.007 4.153 1.00 0.00 H new ATOM 0 HB2 HIS A 28 17.220 -7.262 3.959 1.00 0.00 H new ATOM 0 HB3 HIS A 28 17.528 -7.534 2.255 1.00 0.00 H new ATOM 0 HD2 HIS A 28 17.504 -10.308 2.955 1.00 0.00 H new ATOM 0 HE1 HIS A 28 21.332 -10.251 4.722 1.00 0.00 H new ATOM 0 HE2 HIS A 28 19.491 -11.783 3.859 1.00 0.00 H new ATOM 450 N GLU A 29 19.586 -6.658 0.913 1.00 0.00 N ATOM 451 CA GLU A 29 20.538 -6.849 -0.175 1.00 0.00 C ATOM 452 C GLU A 29 20.792 -5.536 -0.912 1.00 0.00 C ATOM 453 O GLU A 29 21.888 -4.981 -0.851 1.00 0.00 O ATOM 454 CB GLU A 29 20.020 -7.905 -1.155 1.00 0.00 C ATOM 455 CG GLU A 29 21.120 -8.756 -1.770 1.00 0.00 C ATOM 456 CD GLU A 29 21.217 -10.129 -1.133 1.00 0.00 C ATOM 457 OE1 GLU A 29 20.519 -11.054 -1.601 1.00 0.00 O ATOM 458 OE2 GLU A 29 21.992 -10.280 -0.165 1.00 0.00 O ATOM 0 H GLU A 29 18.612 -6.811 0.652 1.00 0.00 H new ATOM 0 HA GLU A 29 21.479 -7.192 0.255 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.316 -8.556 -0.636 1.00 0.00 H new ATOM 0 HB3 GLU A 29 19.467 -7.408 -1.953 1.00 0.00 H new ATOM 0 HG2 GLU A 29 20.935 -8.867 -2.838 1.00 0.00 H new ATOM 0 HG3 GLU A 29 22.075 -8.242 -1.664 1.00 0.00 H new ATOM 465 N GLY A 30 19.770 -5.047 -1.608 1.00 0.00 N ATOM 466 CA GLY A 30 19.903 -3.805 -2.346 1.00 0.00 C ATOM 467 C GLY A 30 19.348 -3.904 -3.752 1.00 0.00 C ATOM 468 O GLY A 30 18.445 -4.697 -4.016 1.00 0.00 O ATOM 0 H GLY A 30 18.853 -5.489 -1.674 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.385 -3.010 -1.809 1.00 0.00 H new ATOM 0 HA3 GLY A 30 20.955 -3.525 -2.393 1.00 0.00 H new HETATM 472 N NH2 A 31 19.886 -3.098 -4.661 1.00 0.00 N TER 475 NH2 A 31 HETATM 476 C ACE B 0 -19.115 -1.020 7.209 1.00 0.00 C HETATM 477 O ACE B 0 -18.008 -1.556 7.148 1.00 0.00 O HETATM 478 CH3 ACE B 0 -19.499 -0.152 8.402 1.00 0.00 C HETATM 0 H1 ACE B 0 -19.727 0.857 8.059 1.00 0.00 H new HETATM 0 H2 ACE B 0 -20.375 -0.575 8.893 1.00 0.00 H new HETATM 0 H3 ACE B 0 -18.669 -0.116 9.108 1.00 0.00 H new ATOM 482 N GLU B 1 -20.036 -1.157 6.263 1.00 0.00 N ATOM 483 CA GLU B 1 -19.793 -1.961 5.071 1.00 0.00 C ATOM 484 C GLU B 1 -19.192 -1.113 3.952 1.00 0.00 C ATOM 485 O GLU B 1 -17.999 -1.199 3.663 1.00 0.00 O ATOM 486 CB GLU B 1 -21.096 -2.601 4.594 1.00 0.00 C ATOM 487 CG GLU B 1 -21.655 -3.635 5.560 1.00 0.00 C ATOM 488 CD GLU B 1 -22.127 -3.019 6.862 1.00 0.00 C ATOM 489 OE1 GLU B 1 -22.988 -2.115 6.815 1.00 0.00 O ATOM 490 OE2 GLU B 1 -21.637 -3.441 7.931 1.00 0.00 O ATOM 0 H GLU B 1 -20.958 -0.722 6.298 1.00 0.00 H new ATOM 0 HA GLU B 1 -19.080 -2.744 5.330 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -21.840 -1.819 4.441 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -20.926 -3.074 3.627 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -22.486 -4.157 5.087 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -20.889 -4.381 5.772 1.00 0.00 H new ATOM 497 N VAL B 2 -20.034 -0.298 3.325 1.00 0.00 N ATOM 498 CA VAL B 2 -19.604 0.567 2.233 1.00 0.00 C ATOM 499 C VAL B 2 -18.666 1.665 2.722 1.00 0.00 C ATOM 500 O VAL B 2 -17.904 2.217 1.948 1.00 0.00 O ATOM 501 CB VAL B 2 -20.819 1.218 1.536 1.00 0.00 C ATOM 502 CG1 VAL B 2 -20.393 1.979 0.289 1.00 0.00 C ATOM 503 CG2 VAL B 2 -21.865 0.166 1.194 1.00 0.00 C ATOM 0 H VAL B 2 -21.024 -0.219 3.557 1.00 0.00 H new ATOM 0 HA VAL B 2 -19.068 -0.063 1.523 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.262 1.933 2.229 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -21.269 2.427 -0.181 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.688 2.763 0.565 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -19.917 1.293 -0.411 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -22.714 0.643 0.704 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -21.429 -0.576 0.525 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -22.202 -0.323 2.108 1.00 0.00 H new ATOM 513 N GLN B 3 -18.743 1.982 4.003 1.00 0.00 N ATOM 514 CA GLN B 3 -17.908 3.024 4.602 1.00 0.00 C ATOM 515 C GLN B 3 -16.603 2.468 5.182 1.00 0.00 C ATOM 516 O GLN B 3 -15.514 2.767 4.693 1.00 0.00 O ATOM 517 CB GLN B 3 -18.689 3.761 5.694 1.00 0.00 C ATOM 518 CG GLN B 3 -18.775 5.263 5.472 1.00 0.00 C ATOM 519 CD GLN B 3 -20.147 5.821 5.794 1.00 0.00 C ATOM 520 OE1 GLN B 3 -20.907 6.189 4.897 1.00 0.00 O ATOM 521 NE2 GLN B 3 -20.472 5.889 7.080 1.00 0.00 N ATOM 0 H GLN B 3 -19.380 1.531 4.659 1.00 0.00 H new ATOM 0 HA GLN B 3 -17.640 3.718 3.805 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -19.698 3.352 5.747 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -18.217 3.571 6.658 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -18.029 5.762 6.091 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -18.529 5.488 4.434 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -19.812 5.573 7.790 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -21.382 6.257 7.357 1.00 0.00 H new ATOM 530 N ALA B 4 -16.731 1.681 6.252 1.00 0.00 N ATOM 531 CA ALA B 4 -15.578 1.097 6.947 1.00 0.00 C ATOM 532 C ALA B 4 -14.581 0.420 6.005 1.00 0.00 C ATOM 533 O ALA B 4 -13.450 0.137 6.399 1.00 0.00 O ATOM 534 CB ALA B 4 -16.050 0.110 8.002 1.00 0.00 C ATOM 0 H ALA B 4 -17.631 1.430 6.661 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.048 1.925 7.418 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -15.187 -0.318 8.512 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -16.681 0.625 8.726 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -16.621 -0.687 7.525 1.00 0.00 H new ATOM 540 N LEU B 5 -14.986 0.166 4.768 1.00 0.00 N ATOM 541 CA LEU B 5 -14.102 -0.466 3.792 1.00 0.00 C ATOM 542 C LEU B 5 -13.688 0.541 2.736 1.00 0.00 C ATOM 543 O LEU B 5 -12.622 0.443 2.129 1.00 0.00 O ATOM 544 CB LEU B 5 -14.805 -1.640 3.123 1.00 0.00 C ATOM 545 CG LEU B 5 -14.615 -2.995 3.807 1.00 0.00 C ATOM 546 CD1 LEU B 5 -15.830 -3.882 3.583 1.00 0.00 C ATOM 547 CD2 LEU B 5 -13.357 -3.676 3.293 1.00 0.00 C ATOM 0 H LEU B 5 -15.917 0.386 4.415 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.216 -0.830 4.313 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.872 -1.423 3.075 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.449 -1.717 2.096 1.00 0.00 H new ATOM 0 HG LEU B 5 -14.505 -2.828 4.879 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -15.676 -4.841 4.077 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -16.715 -3.398 3.997 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.971 -4.043 2.514 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -13.236 -4.639 3.789 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.440 -3.830 2.217 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -12.491 -3.048 3.503 1.00 0.00 H new ATOM 559 N LYS B 6 -14.564 1.500 2.530 1.00 0.00 N ATOM 560 CA LYS B 6 -14.370 2.554 1.563 1.00 0.00 C ATOM 561 C LYS B 6 -13.406 3.613 2.089 1.00 0.00 C ATOM 562 O LYS B 6 -12.544 4.102 1.359 1.00 0.00 O ATOM 563 CB LYS B 6 -15.733 3.163 1.291 1.00 0.00 C ATOM 564 CG LYS B 6 -15.717 4.368 0.371 1.00 0.00 C ATOM 565 CD LYS B 6 -15.603 3.956 -1.090 1.00 0.00 C ATOM 566 CE LYS B 6 -16.693 4.592 -1.936 1.00 0.00 C ATOM 567 NZ LYS B 6 -16.393 4.505 -3.393 1.00 0.00 N ATOM 0 H LYS B 6 -15.445 1.569 3.039 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.931 2.154 0.649 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -16.377 2.399 0.855 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -16.182 3.454 2.241 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -16.628 4.949 0.516 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -14.880 5.016 0.633 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -14.626 4.247 -1.476 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -15.667 2.871 -1.169 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -17.644 4.099 -1.732 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -16.808 5.638 -1.652 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -16.321 5.463 -3.790 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -15.493 4.004 -3.533 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -17.156 3.987 -3.874 1.00 0.00 H new ATOM 581 N LYS B 7 -13.562 3.962 3.361 1.00 0.00 N ATOM 582 CA LYS B 7 -12.711 4.966 3.989 1.00 0.00 C ATOM 583 C LYS B 7 -11.440 4.343 4.562 1.00 0.00 C ATOM 584 O LYS B 7 -10.550 5.054 5.027 1.00 0.00 O ATOM 585 CB LYS B 7 -13.481 5.692 5.095 1.00 0.00 C ATOM 586 CG LYS B 7 -14.219 6.929 4.609 1.00 0.00 C ATOM 587 CD LYS B 7 -15.622 6.591 4.133 1.00 0.00 C ATOM 588 CE LYS B 7 -15.686 6.480 2.617 1.00 0.00 C ATOM 589 NZ LYS B 7 -16.089 7.767 1.984 1.00 0.00 N ATOM 0 H LYS B 7 -14.270 3.564 3.978 1.00 0.00 H new ATOM 0 HA LYS B 7 -12.418 5.682 3.221 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -14.198 5.002 5.540 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -12.785 5.980 5.883 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -14.274 7.661 5.415 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -13.660 7.391 3.796 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -15.943 5.651 4.581 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -16.317 7.359 4.472 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -14.712 6.176 2.234 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -16.396 5.701 2.339 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -16.121 7.651 0.951 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -17.029 8.045 2.331 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -15.398 8.505 2.228 1.00 0.00 H new ATOM 603 N ARG B 8 -11.353 3.014 4.532 1.00 0.00 N ATOM 604 CA ARG B 8 -10.182 2.320 5.052 1.00 0.00 C ATOM 605 C ARG B 8 -9.127 2.121 3.966 1.00 0.00 C ATOM 606 O ARG B 8 -7.937 2.005 4.260 1.00 0.00 O ATOM 607 CB ARG B 8 -10.586 0.975 5.668 1.00 0.00 C ATOM 608 CG ARG B 8 -10.810 -0.144 4.657 1.00 0.00 C ATOM 609 CD ARG B 8 -10.934 -1.497 5.344 1.00 0.00 C ATOM 610 NE ARG B 8 -9.961 -2.462 4.837 1.00 0.00 N ATOM 611 CZ ARG B 8 -8.711 -2.563 5.286 1.00 0.00 C ATOM 612 NH1 ARG B 8 -8.269 -1.748 6.238 1.00 0.00 N ATOM 613 NH2 ARG B 8 -7.897 -3.481 4.782 1.00 0.00 N ATOM 0 H ARG B 8 -12.076 2.402 4.155 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.742 2.942 5.832 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -9.811 0.664 6.369 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.500 1.114 6.245 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -11.714 0.058 4.083 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -9.981 -0.168 3.949 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -10.794 -1.372 6.418 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -11.941 -1.887 5.197 1.00 0.00 H new ATOM 0 HE ARG B 8 -10.257 -3.096 4.095 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -8.888 -1.039 6.630 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -7.310 -1.832 6.577 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -8.228 -4.110 4.050 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -6.940 -3.558 5.126 1.00 0.00 H new ATOM 627 N VAL B 9 -9.567 2.088 2.707 1.00 0.00 N ATOM 628 CA VAL B 9 -8.654 1.908 1.581 1.00 0.00 C ATOM 629 C VAL B 9 -7.474 2.870 1.682 1.00 0.00 C ATOM 630 O VAL B 9 -6.345 2.520 1.338 1.00 0.00 O ATOM 631 CB VAL B 9 -9.376 2.114 0.228 1.00 0.00 C ATOM 632 CG1 VAL B 9 -8.374 2.221 -0.922 1.00 0.00 C ATOM 633 CG2 VAL B 9 -10.361 0.981 -0.022 1.00 0.00 C ATOM 0 H VAL B 9 -10.548 2.183 2.444 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.286 0.883 1.624 1.00 0.00 H new ATOM 0 HB VAL B 9 -9.928 3.053 0.277 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -8.910 2.365 -1.860 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -7.711 3.069 -0.749 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -7.785 1.305 -0.978 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -10.862 1.139 -0.977 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -9.826 0.032 -0.045 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.102 0.960 0.777 1.00 0.00 H new ATOM 643 N GLN B 10 -7.743 4.078 2.163 1.00 0.00 N ATOM 644 CA GLN B 10 -6.698 5.083 2.315 1.00 0.00 C ATOM 645 C GLN B 10 -5.564 4.551 3.186 1.00 0.00 C ATOM 646 O GLN B 10 -4.430 5.011 3.090 1.00 0.00 O ATOM 647 CB GLN B 10 -7.266 6.364 2.925 1.00 0.00 C ATOM 648 CG GLN B 10 -8.227 6.117 4.074 1.00 0.00 C ATOM 649 CD GLN B 10 -8.022 7.082 5.225 1.00 0.00 C ATOM 650 OE1 GLN B 10 -7.175 6.863 6.091 1.00 0.00 O ATOM 651 NE2 GLN B 10 -8.801 8.157 5.240 1.00 0.00 N ATOM 0 H GLN B 10 -8.672 4.384 2.453 1.00 0.00 H new ATOM 0 HA GLN B 10 -6.303 5.312 1.325 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -6.442 6.984 3.278 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -7.780 6.929 2.148 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -9.251 6.203 3.711 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -8.101 5.096 4.434 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -9.490 8.298 4.501 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -8.711 8.842 5.990 1.00 0.00 H new ATOM 660 N ALA B 11 -5.881 3.578 4.035 1.00 0.00 N ATOM 661 CA ALA B 11 -4.888 2.985 4.923 1.00 0.00 C ATOM 662 C ALA B 11 -3.896 2.120 4.151 1.00 0.00 C ATOM 663 O ALA B 11 -2.743 1.972 4.557 1.00 0.00 O ATOM 664 CB ALA B 11 -5.575 2.163 6.002 1.00 0.00 C ATOM 0 H ALA B 11 -6.817 3.184 4.126 1.00 0.00 H new ATOM 0 HA ALA B 11 -4.330 3.795 5.392 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -4.824 1.725 6.659 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -6.236 2.806 6.584 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.159 1.368 5.538 1.00 0.00 H new ATOM 670 N LEU B 12 -4.346 1.553 3.036 1.00 0.00 N ATOM 671 CA LEU B 12 -3.484 0.708 2.217 1.00 0.00 C ATOM 672 C LEU B 12 -2.612 1.558 1.299 1.00 0.00 C ATOM 673 O LEU B 12 -1.478 1.196 1.000 1.00 0.00 O ATOM 674 CB LEU B 12 -4.309 -0.276 1.377 1.00 0.00 C ATOM 675 CG LEU B 12 -5.580 -0.812 2.041 1.00 0.00 C ATOM 676 CD1 LEU B 12 -6.627 -1.152 0.995 1.00 0.00 C ATOM 677 CD2 LEU B 12 -5.263 -2.036 2.887 1.00 0.00 C ATOM 0 H LEU B 12 -5.296 1.662 2.681 1.00 0.00 H new ATOM 0 HA LEU B 12 -2.845 0.139 2.892 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -4.588 0.215 0.445 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -3.674 -1.122 1.114 1.00 0.00 H new ATOM 0 HG LEU B 12 -5.980 -0.034 2.691 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -7.523 -1.531 1.487 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -6.877 -0.257 0.426 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.234 -1.913 0.320 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -6.178 -2.404 3.352 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -4.838 -2.815 2.254 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -4.545 -1.767 3.662 1.00 0.00 H new ATOM 689 N LYS B 13 -3.156 2.686 0.849 1.00 0.00 N ATOM 690 CA LYS B 13 -2.432 3.584 -0.043 1.00 0.00 C ATOM 691 C LYS B 13 -1.641 4.635 0.729 1.00 0.00 C ATOM 692 O LYS B 13 -0.526 4.983 0.346 1.00 0.00 O ATOM 693 CB LYS B 13 -3.395 4.246 -1.005 1.00 0.00 C ATOM 694 CG LYS B 13 -4.675 4.709 -0.358 1.00 0.00 C ATOM 695 CD LYS B 13 -5.246 5.861 -1.134 1.00 0.00 C ATOM 696 CE LYS B 13 -6.554 5.487 -1.815 1.00 0.00 C ATOM 697 NZ LYS B 13 -7.310 6.687 -2.271 1.00 0.00 N ATOM 0 H LYS B 13 -4.097 2.999 1.088 1.00 0.00 H new ATOM 0 HA LYS B 13 -1.715 2.987 -0.606 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -2.902 5.101 -1.468 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -3.635 3.545 -1.805 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.393 3.890 -0.323 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -4.485 5.010 0.672 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -5.413 6.704 -0.464 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -4.526 6.187 -1.884 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -6.346 4.843 -2.670 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -7.170 4.911 -1.125 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -8.194 6.387 -2.729 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -7.531 7.290 -1.453 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -6.733 7.223 -2.950 1.00 0.00 H new ATOM 711 N ALA B 14 -2.215 5.140 1.817 1.00 0.00 N ATOM 712 CA ALA B 14 -1.538 6.147 2.630 1.00 0.00 C ATOM 713 C ALA B 14 -0.216 5.606 3.157 1.00 0.00 C ATOM 714 O ALA B 14 0.767 6.336 3.274 1.00 0.00 O ATOM 715 CB ALA B 14 -2.424 6.595 3.782 1.00 0.00 C ATOM 0 H ALA B 14 -3.139 4.872 2.155 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.333 7.012 1.999 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.900 7.345 4.374 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.345 7.024 3.387 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.663 5.738 4.412 1.00 0.00 H new ATOM 721 N ARG B 15 -0.201 4.313 3.463 1.00 0.00 N ATOM 722 CA ARG B 15 0.998 3.660 3.969 1.00 0.00 C ATOM 723 C ARG B 15 1.833 3.121 2.813 1.00 0.00 C ATOM 724 O ARG B 15 3.063 3.144 2.858 1.00 0.00 O ATOM 725 CB ARG B 15 0.625 2.524 4.923 1.00 0.00 C ATOM 726 CG ARG B 15 1.827 1.784 5.490 1.00 0.00 C ATOM 727 CD ARG B 15 2.146 2.236 6.907 1.00 0.00 C ATOM 728 NE ARG B 15 1.876 1.188 7.889 1.00 0.00 N ATOM 729 CZ ARG B 15 2.536 0.035 7.942 1.00 0.00 C ATOM 730 NH1 ARG B 15 3.504 -0.225 7.072 1.00 0.00 N ATOM 731 NH2 ARG B 15 2.229 -0.864 8.868 1.00 0.00 N ATOM 0 H ARG B 15 -1.008 3.697 3.369 1.00 0.00 H new ATOM 0 HA ARG B 15 1.588 4.395 4.516 1.00 0.00 H new ATOM 0 HB2 ARG B 15 0.038 2.931 5.746 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -0.013 1.814 4.397 1.00 0.00 H new ATOM 0 HG2 ARG B 15 1.630 0.712 5.485 1.00 0.00 H new ATOM 0 HG3 ARG B 15 2.693 1.952 4.850 1.00 0.00 H new ATOM 0 HD2 ARG B 15 3.194 2.528 6.967 1.00 0.00 H new ATOM 0 HD3 ARG B 15 1.555 3.120 7.148 1.00 0.00 H new ATOM 0 HE ARG B 15 1.138 1.351 8.574 1.00 0.00 H new ATOM 0 HH11 ARG B 15 3.745 0.462 6.357 1.00 0.00 H new ATOM 0 HH12 ARG B 15 4.007 -1.111 7.118 1.00 0.00 H new ATOM 0 HH21 ARG B 15 1.486 -0.671 9.540 1.00 0.00 H new ATOM 0 HH22 ARG B 15 2.736 -1.748 8.908 1.00 0.00 H new ATOM 745 N ASN B 16 1.152 2.641 1.775 1.00 0.00 N ATOM 746 CA ASN B 16 1.826 2.101 0.601 1.00 0.00 C ATOM 747 C ASN B 16 2.514 3.214 -0.179 1.00 0.00 C ATOM 748 O ASN B 16 3.707 3.137 -0.472 1.00 0.00 O ATOM 749 CB ASN B 16 0.823 1.373 -0.296 1.00 0.00 C ATOM 750 CG ASN B 16 1.427 0.928 -1.614 1.00 0.00 C ATOM 751 OD1 ASN B 16 2.581 0.507 -1.670 1.00 0.00 O ATOM 752 ND2 ASN B 16 0.645 1.014 -2.682 1.00 0.00 N ATOM 0 H ASN B 16 0.134 2.616 1.725 1.00 0.00 H new ATOM 0 HA ASN B 16 2.583 1.391 0.934 1.00 0.00 H new ATOM 0 HB2 ASN B 16 0.435 0.502 0.233 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -0.024 2.030 -0.493 1.00 0.00 H new ATOM 0 HD21 ASN B 16 0.995 0.725 -3.595 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.307 1.369 -2.590 1.00 0.00 H new ATOM 759 N TYR B 17 1.750 4.253 -0.511 1.00 0.00 N ATOM 760 CA TYR B 17 2.283 5.387 -1.255 1.00 0.00 C ATOM 761 C TYR B 17 3.604 5.857 -0.645 1.00 0.00 C ATOM 762 O TYR B 17 4.559 6.163 -1.358 1.00 0.00 O ATOM 763 CB TYR B 17 1.275 6.542 -1.267 1.00 0.00 C ATOM 764 CG TYR B 17 1.891 7.879 -1.622 1.00 0.00 C ATOM 765 CD1 TYR B 17 2.314 8.148 -2.918 1.00 0.00 C ATOM 766 CD2 TYR B 17 2.058 8.866 -0.660 1.00 0.00 C ATOM 767 CE1 TYR B 17 2.885 9.362 -3.245 1.00 0.00 C ATOM 768 CE2 TYR B 17 2.630 10.083 -0.977 1.00 0.00 C ATOM 769 CZ TYR B 17 3.041 10.326 -2.271 1.00 0.00 C ATOM 770 OH TYR B 17 3.610 11.537 -2.591 1.00 0.00 O ATOM 0 H TYR B 17 0.761 4.331 -0.276 1.00 0.00 H new ATOM 0 HA TYR B 17 2.464 5.066 -2.281 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.483 6.315 -1.981 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.808 6.616 -0.285 1.00 0.00 H new ATOM 0 HD1 TYR B 17 2.194 7.395 -3.683 1.00 0.00 H new ATOM 0 HD2 TYR B 17 1.735 8.679 0.354 1.00 0.00 H new ATOM 0 HE1 TYR B 17 3.208 9.555 -4.257 1.00 0.00 H new ATOM 0 HE2 TYR B 17 2.755 10.839 -0.216 1.00 0.00 H new ATOM 0 HH TYR B 17 3.646 12.103 -1.792 1.00 0.00 H new ATOM 780 N ALA B 18 3.638 5.916 0.683 1.00 0.00 N ATOM 781 CA ALA B 18 4.826 6.352 1.405 1.00 0.00 C ATOM 782 C ALA B 18 6.021 5.458 1.102 1.00 0.00 C ATOM 783 O ALA B 18 7.124 5.947 0.859 1.00 0.00 O ATOM 784 CB ALA B 18 4.551 6.375 2.901 1.00 0.00 C ATOM 0 H ALA B 18 2.852 5.666 1.282 1.00 0.00 H new ATOM 0 HA ALA B 18 5.071 7.360 1.071 1.00 0.00 H new ATOM 0 HB1 ALA B 18 5.446 6.702 3.430 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.733 7.065 3.110 1.00 0.00 H new ATOM 0 HB3 ALA B 18 4.277 5.375 3.236 1.00 0.00 H new ATOM 790 N LEU B 19 5.802 4.146 1.121 1.00 0.00 N ATOM 791 CA LEU B 19 6.879 3.199 0.850 1.00 0.00 C ATOM 792 C LEU B 19 7.497 3.474 -0.514 1.00 0.00 C ATOM 793 O LEU B 19 8.712 3.575 -0.644 1.00 0.00 O ATOM 794 CB LEU B 19 6.384 1.752 0.906 1.00 0.00 C ATOM 795 CG LEU B 19 5.219 1.491 1.859 1.00 0.00 C ATOM 796 CD1 LEU B 19 4.904 0.008 1.908 1.00 0.00 C ATOM 797 CD2 LEU B 19 5.537 2.016 3.250 1.00 0.00 C ATOM 0 H LEU B 19 4.898 3.718 1.319 1.00 0.00 H new ATOM 0 HA LEU B 19 7.633 3.333 1.625 1.00 0.00 H new ATOM 0 HB2 LEU B 19 6.084 1.450 -0.098 1.00 0.00 H new ATOM 0 HB3 LEU B 19 7.218 1.112 1.196 1.00 0.00 H new ATOM 0 HG LEU B 19 4.342 2.021 1.488 1.00 0.00 H new ATOM 0 HD11 LEU B 19 4.072 -0.165 2.591 1.00 0.00 H new ATOM 0 HD12 LEU B 19 4.634 -0.340 0.911 1.00 0.00 H new ATOM 0 HD13 LEU B 19 5.780 -0.539 2.258 1.00 0.00 H new ATOM 0 HD21 LEU B 19 4.695 1.821 3.914 1.00 0.00 H new ATOM 0 HD22 LEU B 19 6.426 1.515 3.634 1.00 0.00 H new ATOM 0 HD23 LEU B 19 5.719 3.090 3.201 1.00 0.00 H new ATOM 809 N LYS B 20 6.648 3.608 -1.529 1.00 0.00 N ATOM 810 CA LYS B 20 7.110 3.885 -2.889 1.00 0.00 C ATOM 811 C LYS B 20 8.213 4.944 -2.890 1.00 0.00 C ATOM 812 O LYS B 20 9.090 4.944 -3.755 1.00 0.00 O ATOM 813 CB LYS B 20 5.941 4.358 -3.756 1.00 0.00 C ATOM 814 CG LYS B 20 5.980 3.821 -5.177 1.00 0.00 C ATOM 815 CD LYS B 20 4.582 3.576 -5.718 1.00 0.00 C ATOM 816 CE LYS B 20 4.102 2.169 -5.403 1.00 0.00 C ATOM 817 NZ LYS B 20 2.913 1.793 -6.218 1.00 0.00 N ATOM 0 H LYS B 20 5.635 3.529 -1.437 1.00 0.00 H new ATOM 0 HA LYS B 20 7.517 2.962 -3.301 1.00 0.00 H new ATOM 0 HB2 LYS B 20 5.005 4.053 -3.287 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.941 5.448 -3.788 1.00 0.00 H new ATOM 0 HG2 LYS B 20 6.501 4.530 -5.821 1.00 0.00 H new ATOM 0 HG3 LYS B 20 6.548 2.891 -5.200 1.00 0.00 H new ATOM 0 HD2 LYS B 20 3.892 4.302 -5.288 1.00 0.00 H new ATOM 0 HD3 LYS B 20 4.576 3.731 -6.797 1.00 0.00 H new ATOM 0 HE2 LYS B 20 4.909 1.460 -5.589 1.00 0.00 H new ATOM 0 HE3 LYS B 20 3.853 2.099 -4.344 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 2.616 0.827 -5.974 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 2.135 2.454 -6.022 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 3.157 1.835 -7.228 1.00 0.00 H new ATOM 831 N GLN B 21 8.157 5.841 -1.910 1.00 0.00 N ATOM 832 CA GLN B 21 9.141 6.908 -1.782 1.00 0.00 C ATOM 833 C GLN B 21 10.409 6.409 -1.085 1.00 0.00 C ATOM 834 O GLN B 21 11.518 6.598 -1.584 1.00 0.00 O ATOM 835 CB GLN B 21 8.536 8.078 -1.002 1.00 0.00 C ATOM 836 CG GLN B 21 9.513 9.212 -0.727 1.00 0.00 C ATOM 837 CD GLN B 21 9.301 9.846 0.633 1.00 0.00 C ATOM 838 OE1 GLN B 21 8.661 10.890 0.752 1.00 0.00 O ATOM 839 NE2 GLN B 21 9.843 9.216 1.670 1.00 0.00 N ATOM 0 H GLN B 21 7.435 5.849 -1.189 1.00 0.00 H new ATOM 0 HA GLN B 21 9.417 7.243 -2.782 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.686 8.472 -1.560 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.150 7.707 -0.053 1.00 0.00 H new ATOM 0 HG2 GLN B 21 10.533 8.832 -0.792 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.407 9.974 -1.500 1.00 0.00 H new ATOM 0 HE21 GLN B 21 10.366 8.352 1.525 1.00 0.00 H new ATOM 0 HE22 GLN B 21 9.736 9.596 2.610 1.00 0.00 H new ATOM 848 N LYS B 22 10.235 5.777 0.072 1.00 0.00 N ATOM 849 CA LYS B 22 11.363 5.257 0.843 1.00 0.00 C ATOM 850 C LYS B 22 12.000 4.059 0.143 1.00 0.00 C ATOM 851 O LYS B 22 13.221 3.906 0.149 1.00 0.00 O ATOM 852 CB LYS B 22 10.897 4.845 2.242 1.00 0.00 C ATOM 853 CG LYS B 22 10.036 3.592 2.241 1.00 0.00 C ATOM 854 CD LYS B 22 9.285 3.405 3.548 1.00 0.00 C ATOM 855 CE LYS B 22 10.202 3.538 4.755 1.00 0.00 C ATOM 856 NZ LYS B 22 9.449 3.457 6.038 1.00 0.00 N ATOM 0 H LYS B 22 9.323 5.612 0.498 1.00 0.00 H new ATOM 0 HA LYS B 22 12.109 6.048 0.925 1.00 0.00 H new ATOM 0 HB2 LYS B 22 11.769 4.678 2.874 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.333 5.665 2.686 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.322 3.646 1.419 1.00 0.00 H new ATOM 0 HG3 LYS B 22 10.666 2.721 2.059 1.00 0.00 H new ATOM 0 HD2 LYS B 22 8.486 4.143 3.616 1.00 0.00 H new ATOM 0 HD3 LYS B 22 8.813 2.423 3.558 1.00 0.00 H new ATOM 0 HE2 LYS B 22 10.956 2.751 4.726 1.00 0.00 H new ATOM 0 HE3 LYS B 22 10.732 4.489 4.705 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 10.110 3.552 6.835 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 8.747 4.223 6.077 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 8.964 2.539 6.098 1.00 0.00 H new ATOM 870 N VAL B 23 11.153 3.211 -0.445 1.00 0.00 N ATOM 871 CA VAL B 23 11.593 2.003 -1.150 1.00 0.00 C ATOM 872 C VAL B 23 12.977 2.171 -1.774 1.00 0.00 C ATOM 873 O VAL B 23 13.895 1.401 -1.488 1.00 0.00 O ATOM 874 CB VAL B 23 10.587 1.605 -2.254 1.00 0.00 C ATOM 875 CG1 VAL B 23 11.182 0.549 -3.180 1.00 0.00 C ATOM 876 CG2 VAL B 23 9.287 1.107 -1.639 1.00 0.00 C ATOM 0 H VAL B 23 10.141 3.342 -0.446 1.00 0.00 H new ATOM 0 HA VAL B 23 11.645 1.213 -0.401 1.00 0.00 H new ATOM 0 HB VAL B 23 10.370 2.492 -2.849 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.454 0.286 -3.948 1.00 0.00 H new ATOM 0 HG12 VAL B 23 12.081 0.944 -3.653 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.437 -0.340 -2.602 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.591 0.832 -2.432 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.490 0.236 -1.015 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.848 1.896 -1.029 1.00 0.00 H new ATOM 886 N GLN B 24 13.120 3.173 -2.634 1.00 0.00 N ATOM 887 CA GLN B 24 14.390 3.422 -3.298 1.00 0.00 C ATOM 888 C GLN B 24 15.498 3.687 -2.282 1.00 0.00 C ATOM 889 O GLN B 24 16.587 3.120 -2.374 1.00 0.00 O ATOM 890 CB GLN B 24 14.272 4.600 -4.267 1.00 0.00 C ATOM 891 CG GLN B 24 13.730 5.867 -3.626 1.00 0.00 C ATOM 892 CD GLN B 24 13.583 7.004 -4.617 1.00 0.00 C ATOM 893 OE1 GLN B 24 14.052 8.116 -4.378 1.00 0.00 O ATOM 894 NE2 GLN B 24 12.925 6.731 -5.739 1.00 0.00 N ATOM 0 H GLN B 24 12.375 3.822 -2.886 1.00 0.00 H new ATOM 0 HA GLN B 24 14.650 2.527 -3.864 1.00 0.00 H new ATOM 0 HB2 GLN B 24 15.254 4.810 -4.691 1.00 0.00 H new ATOM 0 HB3 GLN B 24 13.622 4.315 -5.094 1.00 0.00 H new ATOM 0 HG2 GLN B 24 12.761 5.656 -3.175 1.00 0.00 H new ATOM 0 HG3 GLN B 24 14.396 6.176 -2.820 1.00 0.00 H new ATOM 0 HE21 GLN B 24 12.552 5.795 -5.897 1.00 0.00 H new ATOM 0 HE22 GLN B 24 12.793 7.458 -6.442 1.00 0.00 H new ATOM 903 N ALA B 25 15.210 4.545 -1.310 1.00 0.00 N ATOM 904 CA ALA B 25 16.180 4.880 -0.274 1.00 0.00 C ATOM 905 C ALA B 25 16.636 3.627 0.467 1.00 0.00 C ATOM 906 O ALA B 25 17.774 3.546 0.931 1.00 0.00 O ATOM 907 CB ALA B 25 15.585 5.884 0.701 1.00 0.00 C ATOM 0 H ALA B 25 14.313 5.021 -1.218 1.00 0.00 H new ATOM 0 HA ALA B 25 17.050 5.329 -0.752 1.00 0.00 H new ATOM 0 HB1 ALA B 25 16.320 6.125 1.469 1.00 0.00 H new ATOM 0 HB2 ALA B 25 15.309 6.792 0.165 1.00 0.00 H new ATOM 0 HB3 ALA B 25 14.699 5.455 1.169 1.00 0.00 H new ATOM 913 N LEU B 26 15.739 2.653 0.573 1.00 0.00 N ATOM 914 CA LEU B 26 16.046 1.399 1.255 1.00 0.00 C ATOM 915 C LEU B 26 17.140 0.637 0.516 1.00 0.00 C ATOM 916 O LEU B 26 18.106 0.172 1.120 1.00 0.00 O ATOM 917 CB LEU B 26 14.791 0.526 1.365 1.00 0.00 C ATOM 918 CG LEU B 26 13.480 1.285 1.571 1.00 0.00 C ATOM 919 CD1 LEU B 26 12.351 0.316 1.878 1.00 0.00 C ATOM 920 CD2 LEU B 26 13.620 2.309 2.688 1.00 0.00 C ATOM 0 H LEU B 26 14.793 2.707 0.196 1.00 0.00 H new ATOM 0 HA LEU B 26 16.401 1.639 2.257 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.705 -0.073 0.459 1.00 0.00 H new ATOM 0 HB3 LEU B 26 14.924 -0.168 2.195 1.00 0.00 H new ATOM 0 HG LEU B 26 13.243 1.816 0.649 1.00 0.00 H new ATOM 0 HD11 LEU B 26 11.424 0.871 2.022 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.232 -0.379 1.047 1.00 0.00 H new ATOM 0 HD13 LEU B 26 12.586 -0.240 2.786 1.00 0.00 H new ATOM 0 HD21 LEU B 26 12.676 2.838 2.818 1.00 0.00 H new ATOM 0 HD22 LEU B 26 13.882 1.801 3.616 1.00 0.00 H new ATOM 0 HD23 LEU B 26 14.403 3.023 2.431 1.00 0.00 H new ATOM 932 N ARG B 27 16.978 0.513 -0.796 1.00 0.00 N ATOM 933 CA ARG B 27 17.947 -0.193 -1.625 1.00 0.00 C ATOM 934 C ARG B 27 19.338 0.429 -1.496 1.00 0.00 C ATOM 935 O ARG B 27 20.349 -0.234 -1.725 1.00 0.00 O ATOM 936 CB ARG B 27 17.483 -0.192 -3.088 1.00 0.00 C ATOM 937 CG ARG B 27 17.970 0.996 -3.903 1.00 0.00 C ATOM 938 CD ARG B 27 16.902 1.477 -4.869 1.00 0.00 C ATOM 939 NE ARG B 27 17.478 2.150 -6.031 1.00 0.00 N ATOM 940 CZ ARG B 27 17.923 3.404 -6.015 1.00 0.00 C ATOM 941 NH1 ARG B 27 17.858 4.124 -4.903 1.00 0.00 N ATOM 942 NH2 ARG B 27 18.434 3.938 -7.115 1.00 0.00 N ATOM 0 H ARG B 27 16.183 0.893 -1.309 1.00 0.00 H new ATOM 0 HA ARG B 27 18.013 -1.224 -1.278 1.00 0.00 H new ATOM 0 HB2 ARG B 27 17.827 -1.110 -3.566 1.00 0.00 H new ATOM 0 HB3 ARG B 27 16.393 -0.210 -3.110 1.00 0.00 H new ATOM 0 HG2 ARG B 27 18.250 1.809 -3.233 1.00 0.00 H new ATOM 0 HG3 ARG B 27 18.866 0.717 -4.458 1.00 0.00 H new ATOM 0 HD2 ARG B 27 16.305 0.628 -5.201 1.00 0.00 H new ATOM 0 HD3 ARG B 27 16.227 2.159 -4.353 1.00 0.00 H new ATOM 0 HE ARG B 27 17.543 1.628 -6.905 1.00 0.00 H new ATOM 0 HH11 ARG B 27 17.465 3.717 -4.054 1.00 0.00 H new ATOM 0 HH12 ARG B 27 18.201 5.085 -4.897 1.00 0.00 H new ATOM 0 HH21 ARG B 27 18.486 3.388 -7.972 1.00 0.00 H new ATOM 0 HH22 ARG B 27 18.775 4.899 -7.104 1.00 0.00 H new ATOM 956 N HIS B 28 19.379 1.706 -1.125 1.00 0.00 N ATOM 957 CA HIS B 28 20.644 2.416 -0.963 1.00 0.00 C ATOM 958 C HIS B 28 21.182 2.260 0.456 1.00 0.00 C ATOM 959 O HIS B 28 22.384 2.384 0.692 1.00 0.00 O ATOM 960 CB HIS B 28 20.464 3.900 -1.292 1.00 0.00 C ATOM 961 CG HIS B 28 20.766 4.241 -2.718 1.00 0.00 C ATOM 962 ND1 HIS B 28 20.175 5.279 -3.400 1.00 0.00 N ATOM 963 CD2 HIS B 28 21.624 3.656 -3.593 1.00 0.00 C ATOM 964 CE1 HIS B 28 20.679 5.295 -4.642 1.00 0.00 C ATOM 965 NE2 HIS B 28 21.563 4.331 -4.810 1.00 0.00 N ATOM 0 H HIS B 28 18.551 2.270 -0.931 1.00 0.00 H new ATOM 0 HA HIS B 28 21.366 1.981 -1.654 1.00 0.00 H new ATOM 0 HB2 HIS B 28 19.438 4.191 -1.068 1.00 0.00 H new ATOM 0 HB3 HIS B 28 21.112 4.488 -0.642 1.00 0.00 H new ATOM 0 HD2 HIS B 28 22.253 2.804 -3.380 1.00 0.00 H new ATOM 0 HE1 HIS B 28 20.398 6.005 -5.406 1.00 0.00 H new ATOM 0 HE2 HIS B 28 22.093 4.123 -5.656 1.00 0.00 H new ATOM 973 N LYS B 29 20.285 1.988 1.402 1.00 0.00 N ATOM 974 CA LYS B 29 20.671 1.818 2.800 1.00 0.00 C ATOM 975 C LYS B 29 21.800 0.801 2.940 1.00 0.00 C ATOM 976 O LYS B 29 21.829 -0.211 2.240 1.00 0.00 O ATOM 977 CB LYS B 29 19.466 1.375 3.633 1.00 0.00 C ATOM 978 CG LYS B 29 19.669 1.539 5.131 1.00 0.00 C ATOM 979 CD LYS B 29 19.439 0.232 5.875 1.00 0.00 C ATOM 980 CE LYS B 29 20.754 -0.447 6.227 1.00 0.00 C ATOM 981 NZ LYS B 29 21.099 -1.525 5.260 1.00 0.00 N ATOM 0 H LYS B 29 19.286 1.881 1.225 1.00 0.00 H new ATOM 0 HA LYS B 29 21.028 2.780 3.168 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.592 1.951 3.328 1.00 0.00 H new ATOM 0 HB3 LYS B 29 19.250 0.329 3.416 1.00 0.00 H new ATOM 0 HG2 LYS B 29 20.681 1.895 5.325 1.00 0.00 H new ATOM 0 HG3 LYS B 29 18.986 2.299 5.510 1.00 0.00 H new ATOM 0 HD2 LYS B 29 18.873 0.425 6.786 1.00 0.00 H new ATOM 0 HD3 LYS B 29 18.836 -0.437 5.261 1.00 0.00 H new ATOM 0 HE2 LYS B 29 21.552 0.295 6.244 1.00 0.00 H new ATOM 0 HE3 LYS B 29 20.688 -0.867 7.231 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 22.131 -1.647 5.230 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 20.654 -2.416 5.560 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 20.753 -1.266 4.314 1.00 0.00 H new ATOM 995 N GLY B 30 22.728 1.079 3.851 1.00 0.00 N ATOM 996 CA GLY B 30 23.847 0.181 4.068 1.00 0.00 C ATOM 997 C GLY B 30 25.185 0.859 3.843 1.00 0.00 C ATOM 998 O GLY B 30 26.153 0.590 4.556 1.00 0.00 O ATOM 0 H GLY B 30 22.725 1.910 4.442 1.00 0.00 H new ATOM 0 HA2 GLY B 30 23.806 -0.207 5.086 1.00 0.00 H new ATOM 0 HA3 GLY B 30 23.759 -0.674 3.397 1.00 0.00 H new HETATM 1002 N NH2 B 31 25.245 1.741 2.853 1.00 0.00 N TER 1005 NH2 B 31