USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 468 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 3 GLN : amide:sc= -1.57! X(o=-1.4!,f=-1.1) USER MOD Set 1.2: B 6 LYS NZ :NH3+ 180:sc= 0.138 (180deg=0) USER MOD Set 2.1: A 17 TYR OH : rot 180:sc= 0.0539 USER MOD Set 2.2: A 21 GLN :FLIP amide:sc= -0.0658 F(o=-0.72,f=-0.012) USER MOD Set 3.1: A 16 ASN : amide:sc= -0.229 K(o=0.5,f=-1) USER MOD Set 3.2: B 16 ASN : amide:sc= 0.727 K(o=0.5,f=-2.7!) USER MOD Set 4.1: A 4 GLN : amide:sc= 0.874 K(o=2.1,f=-6.9!) USER MOD Set 4.2: A 7 LYS NZ :NH3+ 163:sc= 1.26 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -153:sc= -0.386 (180deg=-1.86!) USER MOD Single : A 11 GLN : amide:sc= 1.02 K(o=1,f=-0.2) USER MOD Single : A 18 GLN : amide:sc= 0.198 X(o=0.2,f=0) USER MOD Single : A 25 GLN :FLIP amide:sc= -0.0126 F(o=-1.7!,f=-0.013) USER MOD Single : B 1 GLU N :NH3+ -163:sc= -1.73 (180deg=-2.15!) USER MOD Single : B 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 GLN : amide:sc= -1.75! C(o=-1.7!,f=-5.9!) USER MOD Single : B 13 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0423) 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= 0.544 K(o=0.54,f=0) USER MOD Single : B 22 LYS NZ :NH3+ 143:sc= 1.27 (180deg=-0.405) USER MOD Single : B 24 GLN : amide:sc= -0.544 X(o=-0.54,f=-0.62) USER MOD Single : B 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -19.491 -1.158 -4.967 1.00 0.00 N ATOM 8 CA GLU A 1 -20.146 -1.890 -3.886 1.00 0.00 C ATOM 9 C GLU A 1 -19.181 -2.134 -2.746 1.00 0.00 C ATOM 10 O GLU A 1 -17.976 -1.911 -2.879 1.00 0.00 O ATOM 11 CB GLU A 1 -20.660 -3.236 -4.384 1.00 0.00 C ATOM 12 CG GLU A 1 -21.440 -3.132 -5.670 1.00 0.00 C ATOM 13 CD GLU A 1 -21.645 -4.475 -6.346 1.00 0.00 C ATOM 14 OE1 GLU A 1 -21.275 -5.513 -5.754 1.00 0.00 O ATOM 15 OE2 GLU A 1 -22.181 -4.502 -7.471 1.00 0.00 O ATOM 0 H1 GLU A 1 -20.201 -0.613 -5.497 1.00 0.00 H new ATOM 0 H2 GLU A 1 -18.784 -0.509 -4.568 1.00 0.00 H new ATOM 0 H3 GLU A 1 -19.022 -1.830 -5.607 1.00 0.00 H new ATOM 0 HA GLU A 1 -20.982 -1.284 -3.536 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -19.815 -3.909 -4.532 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -21.293 -3.683 -3.617 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -22.411 -2.682 -5.465 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -20.917 -2.463 -6.353 1.00 0.00 H new ATOM 22 N VAL A 2 -19.710 -2.626 -1.637 1.00 0.00 N ATOM 23 CA VAL A 2 -18.894 -2.938 -0.480 1.00 0.00 C ATOM 24 C VAL A 2 -17.912 -4.044 -0.842 1.00 0.00 C ATOM 25 O VAL A 2 -16.719 -3.926 -0.590 1.00 0.00 O ATOM 26 CB VAL A 2 -19.757 -3.376 0.722 1.00 0.00 C ATOM 27 CG1 VAL A 2 -18.888 -3.704 1.926 1.00 0.00 C ATOM 28 CG2 VAL A 2 -20.768 -2.294 1.071 1.00 0.00 C ATOM 0 H VAL A 2 -20.705 -2.818 -1.516 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.353 -2.037 -0.189 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.298 -4.280 0.441 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -19.521 -4.010 2.759 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.206 -4.515 1.672 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.314 -2.823 2.211 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -21.369 -2.618 1.921 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.242 -1.374 1.328 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.418 -2.113 0.215 1.00 0.00 H new ATOM 38 N ALA A 3 -18.427 -5.102 -1.461 1.00 0.00 N ATOM 39 CA ALA A 3 -17.602 -6.227 -1.887 1.00 0.00 C ATOM 40 C ALA A 3 -16.515 -5.774 -2.859 1.00 0.00 C ATOM 41 O ALA A 3 -15.368 -6.212 -2.767 1.00 0.00 O ATOM 42 CB ALA A 3 -18.464 -7.304 -2.523 1.00 0.00 C ATOM 0 H ALA A 3 -19.418 -5.204 -1.680 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.115 -6.642 -1.005 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.834 -8.137 -2.836 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.199 -7.657 -1.799 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.979 -6.892 -3.391 1.00 0.00 H new ATOM 48 N GLN A 4 -16.875 -4.879 -3.778 1.00 0.00 N ATOM 49 CA GLN A 4 -15.921 -4.358 -4.750 1.00 0.00 C ATOM 50 C GLN A 4 -14.801 -3.616 -4.039 1.00 0.00 C ATOM 51 O GLN A 4 -13.618 -3.862 -4.280 1.00 0.00 O ATOM 52 CB GLN A 4 -16.612 -3.399 -5.712 1.00 0.00 C ATOM 53 CG GLN A 4 -17.770 -4.006 -6.488 1.00 0.00 C ATOM 54 CD GLN A 4 -17.336 -5.101 -7.440 1.00 0.00 C ATOM 55 OE1 GLN A 4 -16.938 -6.185 -7.020 1.00 0.00 O ATOM 56 NE2 GLN A 4 -17.406 -4.824 -8.729 1.00 0.00 N ATOM 0 H GLN A 4 -17.818 -4.502 -3.868 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.510 -5.200 -5.307 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.979 -2.542 -5.148 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.875 -3.022 -6.421 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.498 -4.411 -5.785 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -18.273 -3.221 -7.052 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -17.742 -3.912 -9.037 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -17.124 -5.522 -9.417 1.00 0.00 H new ATOM 65 N LEU A 5 -15.192 -2.707 -3.158 1.00 0.00 N ATOM 66 CA LEU A 5 -14.247 -1.914 -2.399 1.00 0.00 C ATOM 67 C LEU A 5 -13.422 -2.795 -1.475 1.00 0.00 C ATOM 68 O LEU A 5 -12.245 -2.537 -1.270 1.00 0.00 O ATOM 69 CB LEU A 5 -14.988 -0.838 -1.616 1.00 0.00 C ATOM 70 CG LEU A 5 -15.625 0.256 -2.474 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.591 1.077 -1.648 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.560 1.158 -3.079 1.00 0.00 C ATOM 0 H LEU A 5 -16.170 -2.502 -2.952 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.558 -1.428 -3.090 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.768 -1.314 -1.021 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.293 -0.373 -0.917 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.172 -0.225 -3.285 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.036 1.852 -2.272 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.376 0.430 -1.257 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.057 1.542 -0.819 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.037 1.928 -3.685 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.985 1.628 -2.281 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.894 0.565 -3.705 1.00 0.00 H new ATOM 84 N GLU A 6 -14.034 -3.843 -0.939 1.00 0.00 N ATOM 85 CA GLU A 6 -13.331 -4.767 -0.056 1.00 0.00 C ATOM 86 C GLU A 6 -12.167 -5.419 -0.788 1.00 0.00 C ATOM 87 O GLU A 6 -11.083 -5.580 -0.224 1.00 0.00 O ATOM 88 CB GLU A 6 -14.281 -5.836 0.484 1.00 0.00 C ATOM 89 CG GLU A 6 -15.102 -5.367 1.671 1.00 0.00 C ATOM 90 CD GLU A 6 -14.290 -5.293 2.951 1.00 0.00 C ATOM 91 OE1 GLU A 6 -13.228 -4.636 2.962 1.00 0.00 O ATOM 92 OE2 GLU A 6 -14.711 -5.899 3.958 1.00 0.00 O ATOM 0 H GLU A 6 -15.014 -4.075 -1.099 1.00 0.00 H new ATOM 0 HA GLU A 6 -12.941 -4.198 0.788 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -14.955 -6.149 -0.313 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.702 -6.713 0.775 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.520 -4.384 1.453 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -15.942 -6.045 1.817 1.00 0.00 H new ATOM 99 N LYS A 7 -12.387 -5.770 -2.051 1.00 0.00 N ATOM 100 CA LYS A 7 -11.335 -6.382 -2.851 1.00 0.00 C ATOM 101 C LYS A 7 -10.255 -5.358 -3.168 1.00 0.00 C ATOM 102 O LYS A 7 -9.070 -5.689 -3.230 1.00 0.00 O ATOM 103 CB LYS A 7 -11.907 -6.977 -4.136 1.00 0.00 C ATOM 104 CG LYS A 7 -12.788 -8.189 -3.890 1.00 0.00 C ATOM 105 CD LYS A 7 -13.419 -8.696 -5.173 1.00 0.00 C ATOM 106 CE LYS A 7 -14.306 -7.639 -5.806 1.00 0.00 C ATOM 107 NZ LYS A 7 -15.033 -8.161 -6.992 1.00 0.00 N ATOM 0 H LYS A 7 -13.274 -5.643 -2.537 1.00 0.00 H new ATOM 0 HA LYS A 7 -10.889 -7.192 -2.274 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.486 -6.214 -4.656 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.086 -7.260 -4.795 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -12.195 -8.984 -3.438 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.571 -7.931 -3.177 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -12.638 -8.986 -5.875 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.007 -9.589 -4.963 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -15.025 -7.280 -5.069 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.698 -6.784 -6.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -15.826 -7.527 -7.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.384 -8.210 -7.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -15.399 -9.112 -6.784 1.00 0.00 H new ATOM 121 N GLU A 8 -10.678 -4.113 -3.344 1.00 0.00 N ATOM 122 CA GLU A 8 -9.770 -3.010 -3.634 1.00 0.00 C ATOM 123 C GLU A 8 -8.964 -2.655 -2.382 1.00 0.00 C ATOM 124 O GLU A 8 -7.764 -2.382 -2.454 1.00 0.00 O ATOM 125 CB GLU A 8 -10.591 -1.805 -4.109 1.00 0.00 C ATOM 126 CG GLU A 8 -9.775 -0.588 -4.508 1.00 0.00 C ATOM 127 CD GLU A 8 -9.152 -0.711 -5.887 1.00 0.00 C ATOM 128 OE1 GLU A 8 -9.373 -1.735 -6.561 1.00 0.00 O ATOM 129 OE2 GLU A 8 -8.452 0.235 -6.313 1.00 0.00 O ATOM 0 H GLU A 8 -11.659 -3.839 -3.290 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.070 -3.299 -4.418 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.198 -2.111 -4.961 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.279 -1.517 -3.314 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.415 0.294 -4.483 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.986 -0.431 -3.773 1.00 0.00 H new ATOM 136 N VAL A 9 -9.631 -2.687 -1.232 1.00 0.00 N ATOM 137 CA VAL A 9 -8.988 -2.397 0.040 1.00 0.00 C ATOM 138 C VAL A 9 -7.966 -3.481 0.348 1.00 0.00 C ATOM 139 O VAL A 9 -6.829 -3.189 0.713 1.00 0.00 O ATOM 140 CB VAL A 9 -10.017 -2.293 1.193 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.328 -2.296 2.546 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.864 -1.039 1.043 1.00 0.00 C ATOM 0 H VAL A 9 -10.623 -2.913 -1.158 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.491 -1.431 -0.043 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.666 -3.167 1.137 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.076 -2.222 3.335 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.765 -3.222 2.665 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.648 -1.447 2.610 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.581 -0.984 1.862 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.220 -0.160 1.065 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.400 -1.073 0.094 1.00 0.00 H new ATOM 152 N ALA A 10 -8.377 -4.732 0.164 1.00 0.00 N ATOM 153 CA ALA A 10 -7.498 -5.869 0.390 1.00 0.00 C ATOM 154 C ALA A 10 -6.321 -5.818 -0.575 1.00 0.00 C ATOM 155 O ALA A 10 -5.224 -6.268 -0.259 1.00 0.00 O ATOM 156 CB ALA A 10 -8.261 -7.174 0.228 1.00 0.00 C ATOM 0 H ALA A 10 -9.317 -4.982 -0.142 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.118 -5.820 1.411 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.587 -8.013 0.401 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.078 -7.210 0.949 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.666 -7.236 -0.782 1.00 0.00 H new ATOM 162 N GLN A 11 -6.560 -5.231 -1.745 1.00 0.00 N ATOM 163 CA GLN A 11 -5.532 -5.077 -2.760 1.00 0.00 C ATOM 164 C GLN A 11 -4.453 -4.150 -2.235 1.00 0.00 C ATOM 165 O GLN A 11 -3.263 -4.462 -2.262 1.00 0.00 O ATOM 166 CB GLN A 11 -6.136 -4.479 -4.037 1.00 0.00 C ATOM 167 CG GLN A 11 -5.161 -4.404 -5.202 1.00 0.00 C ATOM 168 CD GLN A 11 -4.470 -5.724 -5.476 1.00 0.00 C ATOM 169 OE1 GLN A 11 -5.112 -6.717 -5.822 1.00 0.00 O ATOM 170 NE2 GLN A 11 -3.157 -5.744 -5.317 1.00 0.00 N ATOM 0 H GLN A 11 -7.469 -4.852 -2.011 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.107 -6.054 -2.992 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.997 -5.077 -4.335 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.504 -3.477 -3.819 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.696 -4.086 -6.097 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.410 -3.643 -4.992 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.665 -4.898 -5.029 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.636 -6.605 -5.482 1.00 0.00 H new ATOM 179 N ALA A 12 -4.899 -3.007 -1.746 1.00 0.00 N ATOM 180 CA ALA A 12 -4.006 -2.004 -1.204 1.00 0.00 C ATOM 181 C ALA A 12 -3.322 -2.495 0.059 1.00 0.00 C ATOM 182 O ALA A 12 -2.123 -2.307 0.225 1.00 0.00 O ATOM 183 CB ALA A 12 -4.759 -0.720 -0.928 1.00 0.00 C ATOM 0 H ALA A 12 -5.886 -2.750 -1.714 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.234 -1.809 -1.949 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.074 0.023 -0.521 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.192 -0.345 -1.856 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.555 -0.912 -0.208 1.00 0.00 H new ATOM 189 N GLU A 13 -4.090 -3.120 0.942 1.00 0.00 N ATOM 190 CA GLU A 13 -3.557 -3.631 2.192 1.00 0.00 C ATOM 191 C GLU A 13 -2.540 -4.744 1.956 1.00 0.00 C ATOM 192 O GLU A 13 -1.542 -4.831 2.670 1.00 0.00 O ATOM 193 CB GLU A 13 -4.689 -4.104 3.098 1.00 0.00 C ATOM 194 CG GLU A 13 -5.444 -2.952 3.736 1.00 0.00 C ATOM 195 CD GLU A 13 -6.265 -3.366 4.936 1.00 0.00 C ATOM 196 OE1 GLU A 13 -5.695 -3.976 5.862 1.00 0.00 O ATOM 197 OE2 GLU A 13 -7.470 -3.051 4.980 1.00 0.00 O ATOM 0 H GLU A 13 -5.088 -3.284 0.812 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.032 -2.817 2.691 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.383 -4.713 2.519 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.281 -4.744 3.880 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.732 -2.184 4.039 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.102 -2.502 2.992 1.00 0.00 H new ATOM 204 N ALA A 14 -2.771 -5.579 0.945 1.00 0.00 N ATOM 205 CA ALA A 14 -1.836 -6.655 0.632 1.00 0.00 C ATOM 206 C ALA A 14 -0.519 -6.057 0.169 1.00 0.00 C ATOM 207 O ALA A 14 0.556 -6.472 0.603 1.00 0.00 O ATOM 208 CB ALA A 14 -2.394 -7.583 -0.434 1.00 0.00 C ATOM 0 H ALA A 14 -3.588 -5.532 0.336 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.676 -7.247 1.533 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.672 -8.373 -0.643 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.325 -8.026 -0.080 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.586 -7.017 -1.345 1.00 0.00 H new ATOM 214 N GLU A 15 -0.614 -5.059 -0.699 1.00 0.00 N ATOM 215 CA GLU A 15 0.565 -4.378 -1.200 1.00 0.00 C ATOM 216 C GLU A 15 1.230 -3.614 -0.069 1.00 0.00 C ATOM 217 O GLU A 15 2.427 -3.726 0.132 1.00 0.00 O ATOM 218 CB GLU A 15 0.200 -3.416 -2.331 1.00 0.00 C ATOM 219 CG GLU A 15 -0.267 -4.112 -3.595 1.00 0.00 C ATOM 220 CD GLU A 15 -0.808 -3.143 -4.623 1.00 0.00 C ATOM 221 OE1 GLU A 15 -0.052 -2.258 -5.073 1.00 0.00 O ATOM 222 OE2 GLU A 15 -1.999 -3.255 -4.986 1.00 0.00 O ATOM 0 H GLU A 15 -1.496 -4.705 -1.069 1.00 0.00 H new ATOM 0 HA GLU A 15 1.255 -5.124 -1.594 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.585 -2.744 -1.985 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.067 -2.799 -2.566 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.564 -4.669 -4.027 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.040 -4.838 -3.342 1.00 0.00 H new ATOM 229 N ASN A 16 0.429 -2.850 0.673 1.00 0.00 N ATOM 230 CA ASN A 16 0.915 -2.057 1.804 1.00 0.00 C ATOM 231 C ASN A 16 1.722 -2.931 2.759 1.00 0.00 C ATOM 232 O ASN A 16 2.799 -2.544 3.210 1.00 0.00 O ATOM 233 CB ASN A 16 -0.271 -1.422 2.540 1.00 0.00 C ATOM 234 CG ASN A 16 0.110 -0.208 3.370 1.00 0.00 C ATOM 235 OD1 ASN A 16 0.946 -0.287 4.268 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.506 0.928 3.070 1.00 0.00 N ATOM 0 H ASN A 16 -0.574 -2.763 0.508 1.00 0.00 H new ATOM 0 HA ASN A 16 1.565 -1.267 1.428 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.027 -1.131 1.811 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.726 -2.169 3.191 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.292 1.778 3.592 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.194 0.952 2.317 1.00 0.00 H new ATOM 243 N TYR A 17 1.198 -4.123 3.026 1.00 0.00 N ATOM 244 CA TYR A 17 1.855 -5.095 3.893 1.00 0.00 C ATOM 245 C TYR A 17 3.254 -5.409 3.366 1.00 0.00 C ATOM 246 O TYR A 17 4.227 -5.459 4.120 1.00 0.00 O ATOM 247 CB TYR A 17 0.995 -6.372 3.954 1.00 0.00 C ATOM 248 CG TYR A 17 1.613 -7.537 4.704 1.00 0.00 C ATOM 249 CD1 TYR A 17 2.569 -8.348 4.105 1.00 0.00 C ATOM 250 CD2 TYR A 17 1.236 -7.824 6.008 1.00 0.00 C ATOM 251 CE1 TYR A 17 3.131 -9.408 4.783 1.00 0.00 C ATOM 252 CE2 TYR A 17 1.795 -8.883 6.694 1.00 0.00 C ATOM 253 CZ TYR A 17 2.741 -9.673 6.075 1.00 0.00 C ATOM 254 OH TYR A 17 3.302 -10.732 6.755 1.00 0.00 O ATOM 0 H TYR A 17 0.306 -4.442 2.648 1.00 0.00 H new ATOM 0 HA TYR A 17 1.958 -4.684 4.897 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.042 -6.126 4.421 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.777 -6.692 2.935 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.877 -8.144 3.090 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.493 -7.209 6.494 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.874 -10.027 4.302 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.493 -9.092 7.710 1.00 0.00 H new ATOM 0 HH TYR A 17 2.919 -10.782 7.656 1.00 0.00 H new ATOM 264 N GLN A 18 3.335 -5.607 2.059 1.00 0.00 N ATOM 265 CA GLN A 18 4.594 -5.913 1.395 1.00 0.00 C ATOM 266 C GLN A 18 5.499 -4.688 1.352 1.00 0.00 C ATOM 267 O GLN A 18 6.698 -4.786 1.599 1.00 0.00 O ATOM 268 CB GLN A 18 4.325 -6.399 -0.031 1.00 0.00 C ATOM 269 CG GLN A 18 3.501 -7.669 -0.106 1.00 0.00 C ATOM 270 CD GLN A 18 3.080 -7.993 -1.522 1.00 0.00 C ATOM 271 OE1 GLN A 18 3.914 -8.241 -2.394 1.00 0.00 O ATOM 272 NE2 GLN A 18 1.781 -7.981 -1.765 1.00 0.00 N ATOM 0 H GLN A 18 2.533 -5.560 1.430 1.00 0.00 H new ATOM 0 HA GLN A 18 5.096 -6.697 1.962 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.810 -5.611 -0.581 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.278 -6.567 -0.532 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.079 -8.500 0.299 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.615 -7.563 0.520 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.124 -7.771 -1.014 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.436 -8.182 -2.704 1.00 0.00 H new ATOM 281 N LEU A 19 4.917 -3.538 1.025 1.00 0.00 N ATOM 282 CA LEU A 19 5.670 -2.289 0.933 1.00 0.00 C ATOM 283 C LEU A 19 6.354 -1.973 2.260 1.00 0.00 C ATOM 284 O LEU A 19 7.517 -1.584 2.286 1.00 0.00 O ATOM 285 CB LEU A 19 4.757 -1.119 0.539 1.00 0.00 C ATOM 286 CG LEU A 19 3.807 -1.367 -0.643 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.088 -0.087 -1.026 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.545 -1.937 -1.842 1.00 0.00 C ATOM 0 H LEU A 19 3.923 -3.444 0.818 1.00 0.00 H new ATOM 0 HA LEU A 19 6.427 -2.420 0.160 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.158 -0.844 1.408 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.385 -0.260 0.300 1.00 0.00 H new ATOM 0 HG LEU A 19 3.070 -2.104 -0.324 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.420 -0.282 -1.865 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.508 0.273 -0.176 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.819 0.669 -1.313 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.842 -2.100 -2.659 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.316 -1.236 -2.161 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.008 -2.885 -1.568 1.00 0.00 H new ATOM 300 N GLU A 20 5.623 -2.147 3.355 1.00 0.00 N ATOM 301 CA GLU A 20 6.152 -1.884 4.689 1.00 0.00 C ATOM 302 C GLU A 20 7.332 -2.788 4.999 1.00 0.00 C ATOM 303 O GLU A 20 8.398 -2.319 5.409 1.00 0.00 O ATOM 304 CB GLU A 20 5.062 -2.098 5.737 1.00 0.00 C ATOM 305 CG GLU A 20 4.046 -0.976 5.808 1.00 0.00 C ATOM 306 CD GLU A 20 4.557 0.211 6.589 1.00 0.00 C ATOM 307 OE1 GLU A 20 5.563 0.822 6.174 1.00 0.00 O ATOM 308 OE2 GLU A 20 3.950 0.538 7.634 1.00 0.00 O ATOM 0 H GLU A 20 4.656 -2.471 3.345 1.00 0.00 H new ATOM 0 HA GLU A 20 6.490 -0.848 4.716 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.543 -3.031 5.521 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.530 -2.213 6.715 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.787 -0.659 4.798 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.131 -1.346 6.271 1.00 0.00 H new ATOM 315 N GLN A 21 7.137 -4.082 4.799 1.00 0.00 N ATOM 316 CA GLN A 21 8.183 -5.058 5.057 1.00 0.00 C ATOM 317 C GLN A 21 9.365 -4.848 4.120 1.00 0.00 C ATOM 318 O GLN A 21 10.517 -5.053 4.503 1.00 0.00 O ATOM 319 CB GLN A 21 7.617 -6.472 4.936 1.00 0.00 C ATOM 320 CG GLN A 21 6.681 -6.818 6.084 1.00 0.00 C ATOM 321 CD GLN A 21 6.213 -8.260 6.081 1.00 0.00 C ATOM 322 OE1 GLN A 21 6.427 -8.964 4.981 1.00 0.00 O flip ATOM 323 NE2 GLN A 21 5.636 -8.731 7.065 1.00 0.00 N flip ATOM 0 H GLN A 21 6.262 -4.481 4.458 1.00 0.00 H new ATOM 0 HA GLN A 21 8.549 -4.922 6.075 1.00 0.00 H new ATOM 0 HB2 GLN A 21 7.081 -6.567 3.992 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.438 -7.189 4.910 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.187 -6.612 7.027 1.00 0.00 H new ATOM 0 HG3 GLN A 21 5.810 -6.164 6.040 1.00 0.00 H new ATOM 0 HE21 GLN A 21 5.490 -8.156 7.895 1.00 0.00 H new ATOM 0 HE22 GLN A 21 5.305 -9.696 7.049 1.00 0.00 H new ATOM 332 N GLU A 22 9.077 -4.409 2.904 1.00 0.00 N ATOM 333 CA GLU A 22 10.111 -4.140 1.922 1.00 0.00 C ATOM 334 C GLU A 22 10.890 -2.889 2.325 1.00 0.00 C ATOM 335 O GLU A 22 12.118 -2.879 2.290 1.00 0.00 O ATOM 336 CB GLU A 22 9.483 -3.958 0.540 1.00 0.00 C ATOM 337 CG GLU A 22 10.484 -3.754 -0.584 1.00 0.00 C ATOM 338 CD GLU A 22 11.300 -4.994 -0.903 1.00 0.00 C ATOM 339 OE1 GLU A 22 10.703 -6.050 -1.210 1.00 0.00 O ATOM 340 OE2 GLU A 22 12.539 -4.912 -0.890 1.00 0.00 O ATOM 0 H GLU A 22 8.128 -4.231 2.574 1.00 0.00 H new ATOM 0 HA GLU A 22 10.799 -4.984 1.881 1.00 0.00 H new ATOM 0 HB2 GLU A 22 8.874 -4.833 0.313 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.810 -3.101 0.570 1.00 0.00 H new ATOM 0 HG2 GLU A 22 9.951 -3.439 -1.481 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.161 -2.943 -0.314 1.00 0.00 H new ATOM 347 N VAL A 23 10.166 -1.842 2.728 1.00 0.00 N ATOM 348 CA VAL A 23 10.798 -0.599 3.151 1.00 0.00 C ATOM 349 C VAL A 23 11.682 -0.832 4.369 1.00 0.00 C ATOM 350 O VAL A 23 12.848 -0.448 4.371 1.00 0.00 O ATOM 351 CB VAL A 23 9.757 0.508 3.460 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.374 1.634 4.280 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.181 1.071 2.168 1.00 0.00 C ATOM 0 H VAL A 23 9.147 -1.834 2.769 1.00 0.00 H new ATOM 0 HA VAL A 23 11.414 -0.256 2.319 1.00 0.00 H new ATOM 0 HB VAL A 23 8.956 0.055 4.045 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.619 2.394 4.480 1.00 0.00 H new ATOM 0 HG12 VAL A 23 10.746 1.235 5.224 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.199 2.079 3.724 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.452 1.847 2.402 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.984 1.497 1.567 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.694 0.272 1.608 1.00 0.00 H new ATOM 363 N ALA A 24 11.127 -1.476 5.395 1.00 0.00 N ATOM 364 CA ALA A 24 11.878 -1.766 6.612 1.00 0.00 C ATOM 365 C ALA A 24 13.147 -2.538 6.290 1.00 0.00 C ATOM 366 O ALA A 24 14.222 -2.239 6.810 1.00 0.00 O ATOM 367 CB ALA A 24 11.028 -2.558 7.591 1.00 0.00 C ATOM 0 H ALA A 24 10.162 -1.806 5.406 1.00 0.00 H new ATOM 0 HA ALA A 24 12.152 -0.816 7.071 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.607 -2.764 8.492 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.142 -1.980 7.853 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.725 -3.499 7.131 1.00 0.00 H new ATOM 373 N GLN A 25 13.004 -3.531 5.422 1.00 0.00 N ATOM 374 CA GLN A 25 14.120 -4.363 5.008 1.00 0.00 C ATOM 375 C GLN A 25 15.178 -3.533 4.291 1.00 0.00 C ATOM 376 O GLN A 25 16.357 -3.594 4.630 1.00 0.00 O ATOM 377 CB GLN A 25 13.616 -5.481 4.096 1.00 0.00 C ATOM 378 CG GLN A 25 14.656 -6.540 3.771 1.00 0.00 C ATOM 379 CD GLN A 25 14.059 -7.725 3.040 1.00 0.00 C ATOM 380 OE1 GLN A 25 12.746 -7.703 2.851 1.00 0.00 O flip ATOM 381 NE2 GLN A 25 14.765 -8.658 2.665 1.00 0.00 N flip ATOM 0 H GLN A 25 12.115 -3.779 4.988 1.00 0.00 H new ATOM 0 HA GLN A 25 14.578 -4.801 5.895 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.760 -5.962 4.570 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.259 -5.041 3.165 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.443 -6.098 3.160 1.00 0.00 H new ATOM 0 HG3 GLN A 25 15.123 -6.883 4.694 1.00 0.00 H new ATOM 0 HE21 GLN A 25 15.771 -8.635 2.831 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.345 -9.456 2.188 1.00 0.00 H new ATOM 390 N LEU A 26 14.750 -2.759 3.303 1.00 0.00 N ATOM 391 CA LEU A 26 15.670 -1.924 2.540 1.00 0.00 C ATOM 392 C LEU A 26 16.369 -0.895 3.425 1.00 0.00 C ATOM 393 O LEU A 26 17.580 -0.729 3.337 1.00 0.00 O ATOM 394 CB LEU A 26 14.941 -1.231 1.393 1.00 0.00 C ATOM 395 CG LEU A 26 14.416 -2.170 0.302 1.00 0.00 C ATOM 396 CD1 LEU A 26 13.620 -1.401 -0.739 1.00 0.00 C ATOM 397 CD2 LEU A 26 15.568 -2.915 -0.358 1.00 0.00 C ATOM 0 H LEU A 26 13.775 -2.691 3.011 1.00 0.00 H new ATOM 0 HA LEU A 26 16.437 -2.579 2.126 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.102 -0.668 1.802 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.617 -0.508 0.936 1.00 0.00 H new ATOM 0 HG LEU A 26 13.752 -2.896 0.771 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.258 -2.090 -1.502 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.772 -0.912 -0.260 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.258 -0.649 -1.202 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.178 -3.578 -1.130 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.255 -2.198 -0.808 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.098 -3.504 0.391 1.00 0.00 H new ATOM 409 N GLU A 27 15.612 -0.215 4.280 1.00 0.00 N ATOM 410 CA GLU A 27 16.181 0.790 5.181 1.00 0.00 C ATOM 411 C GLU A 27 17.222 0.153 6.100 1.00 0.00 C ATOM 412 O GLU A 27 18.307 0.698 6.309 1.00 0.00 O ATOM 413 CB GLU A 27 15.071 1.432 6.025 1.00 0.00 C ATOM 414 CG GLU A 27 14.040 2.206 5.214 1.00 0.00 C ATOM 415 CD GLU A 27 14.348 3.683 5.082 1.00 0.00 C ATOM 416 OE1 GLU A 27 15.483 4.034 4.700 1.00 0.00 O ATOM 417 OE2 GLU A 27 13.435 4.502 5.338 1.00 0.00 O ATOM 0 H GLU A 27 14.604 -0.339 4.370 1.00 0.00 H new ATOM 0 HA GLU A 27 16.664 1.559 4.579 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.561 0.651 6.589 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.526 2.105 6.752 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.972 1.768 4.218 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.062 2.089 5.681 1.00 0.00 H new ATOM 483 N GLU B 1 -19.171 0.389 5.262 1.00 0.00 N ATOM 484 CA GLU B 1 -20.036 0.823 4.174 1.00 0.00 C ATOM 485 C GLU B 1 -19.219 1.250 2.962 1.00 0.00 C ATOM 486 O GLU B 1 -18.002 1.401 3.046 1.00 0.00 O ATOM 487 CB GLU B 1 -20.970 1.962 4.613 1.00 0.00 C ATOM 488 CG GLU B 1 -20.340 2.966 5.565 1.00 0.00 C ATOM 489 CD GLU B 1 -20.430 2.524 7.009 1.00 0.00 C ATOM 490 OE1 GLU B 1 -21.557 2.466 7.541 1.00 0.00 O ATOM 491 OE2 GLU B 1 -19.382 2.214 7.611 1.00 0.00 O ATOM 0 H1 GLU B 1 -19.727 -0.157 5.951 1.00 0.00 H new ATOM 0 H2 GLU B 1 -18.408 -0.207 4.882 1.00 0.00 H new ATOM 0 H3 GLU B 1 -18.759 1.221 5.731 1.00 0.00 H new ATOM 0 HA GLU B 1 -20.653 -0.031 3.894 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -21.318 2.491 3.726 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -21.849 1.530 5.091 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -19.294 3.111 5.296 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -20.835 3.931 5.451 1.00 0.00 H new ATOM 498 N VAL B 2 -19.902 1.441 1.841 1.00 0.00 N ATOM 499 CA VAL B 2 -19.259 1.854 0.598 1.00 0.00 C ATOM 500 C VAL B 2 -18.452 3.136 0.799 1.00 0.00 C ATOM 501 O VAL B 2 -17.258 3.176 0.510 1.00 0.00 O ATOM 502 CB VAL B 2 -20.295 2.057 -0.539 1.00 0.00 C ATOM 503 CG1 VAL B 2 -19.711 2.896 -1.666 1.00 0.00 C ATOM 504 CG2 VAL B 2 -20.770 0.713 -1.081 1.00 0.00 C ATOM 0 H VAL B 2 -20.911 1.315 1.766 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.581 1.052 0.305 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.149 2.589 -0.120 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.458 3.023 -2.450 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.421 3.873 -1.280 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -18.835 2.394 -2.077 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.496 0.878 -1.877 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -19.919 0.158 -1.475 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.236 0.141 -0.278 1.00 0.00 H new ATOM 514 N GLN B 3 -19.101 4.176 1.305 1.00 0.00 N ATOM 515 CA GLN B 3 -18.431 5.448 1.542 1.00 0.00 C ATOM 516 C GLN B 3 -17.298 5.282 2.546 1.00 0.00 C ATOM 517 O GLN B 3 -16.287 5.976 2.470 1.00 0.00 O ATOM 518 CB GLN B 3 -19.432 6.494 2.034 1.00 0.00 C ATOM 519 CG GLN B 3 -18.872 7.908 2.080 1.00 0.00 C ATOM 520 CD GLN B 3 -18.273 8.350 0.755 1.00 0.00 C ATOM 521 OE1 GLN B 3 -18.925 8.308 -0.288 1.00 0.00 O ATOM 522 NE2 GLN B 3 -17.021 8.777 0.790 1.00 0.00 N ATOM 0 H GLN B 3 -20.089 4.164 1.559 1.00 0.00 H new ATOM 0 HA GLN B 3 -18.004 5.791 0.599 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -20.306 6.481 1.383 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -19.773 6.216 3.031 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -19.666 8.599 2.362 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -18.108 7.966 2.856 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -16.513 8.797 1.675 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -16.563 9.086 -0.068 1.00 0.00 H new ATOM 531 N ALA B 4 -17.463 4.342 3.467 1.00 0.00 N ATOM 532 CA ALA B 4 -16.443 4.074 4.471 1.00 0.00 C ATOM 533 C ALA B 4 -15.202 3.472 3.828 1.00 0.00 C ATOM 534 O ALA B 4 -14.076 3.893 4.100 1.00 0.00 O ATOM 535 CB ALA B 4 -16.982 3.133 5.533 1.00 0.00 C ATOM 0 H ALA B 4 -18.293 3.753 3.539 1.00 0.00 H new ATOM 0 HA ALA B 4 -16.170 5.019 4.940 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -16.208 2.942 6.277 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -17.846 3.588 6.017 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -17.279 2.193 5.069 1.00 0.00 H new ATOM 541 N LEU B 5 -15.420 2.481 2.977 1.00 0.00 N ATOM 542 CA LEU B 5 -14.332 1.801 2.294 1.00 0.00 C ATOM 543 C LEU B 5 -13.660 2.705 1.270 1.00 0.00 C ATOM 544 O LEU B 5 -12.480 2.531 0.977 1.00 0.00 O ATOM 545 CB LEU B 5 -14.835 0.519 1.636 1.00 0.00 C ATOM 546 CG LEU B 5 -15.340 -0.547 2.610 1.00 0.00 C ATOM 547 CD1 LEU B 5 -15.854 -1.759 1.854 1.00 0.00 C ATOM 548 CD2 LEU B 5 -14.238 -0.955 3.579 1.00 0.00 C ATOM 0 H LEU B 5 -16.348 2.128 2.742 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.582 1.540 3.041 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.641 0.773 0.947 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.028 0.093 1.039 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.163 -0.122 3.184 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.209 -2.507 2.563 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -16.674 -1.460 1.201 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.048 -2.182 1.254 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -14.618 -1.714 4.263 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.394 -1.360 3.021 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -13.913 -0.084 4.148 1.00 0.00 H new ATOM 560 N LYS B 6 -14.392 3.687 0.747 1.00 0.00 N ATOM 561 CA LYS B 6 -13.822 4.617 -0.216 1.00 0.00 C ATOM 562 C LYS B 6 -12.724 5.422 0.455 1.00 0.00 C ATOM 563 O LYS B 6 -11.672 5.678 -0.130 1.00 0.00 O ATOM 564 CB LYS B 6 -14.901 5.536 -0.778 1.00 0.00 C ATOM 565 CG LYS B 6 -15.875 4.819 -1.693 1.00 0.00 C ATOM 566 CD LYS B 6 -17.083 5.676 -2.024 1.00 0.00 C ATOM 567 CE LYS B 6 -16.706 6.904 -2.837 1.00 0.00 C ATOM 568 NZ LYS B 6 -17.904 7.680 -3.248 1.00 0.00 N ATOM 0 H LYS B 6 -15.372 3.856 0.974 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.396 4.058 -1.049 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.452 5.987 0.047 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.427 6.350 -1.327 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.366 4.539 -2.615 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.205 3.895 -1.218 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -17.807 5.081 -2.581 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.570 5.989 -1.100 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -16.044 7.540 -2.249 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -16.150 6.597 -3.723 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -17.607 8.510 -3.800 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -18.523 7.080 -3.830 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -18.421 7.994 -2.402 1.00 0.00 H new ATOM 582 N LYS B 7 -12.966 5.783 1.710 1.00 0.00 N ATOM 583 CA LYS B 7 -11.984 6.529 2.486 1.00 0.00 C ATOM 584 C LYS B 7 -10.794 5.629 2.783 1.00 0.00 C ATOM 585 O LYS B 7 -9.645 6.073 2.797 1.00 0.00 O ATOM 586 CB LYS B 7 -12.585 7.040 3.803 1.00 0.00 C ATOM 587 CG LYS B 7 -13.964 7.674 3.662 1.00 0.00 C ATOM 588 CD LYS B 7 -14.023 8.670 2.518 1.00 0.00 C ATOM 589 CE LYS B 7 -12.990 9.777 2.680 1.00 0.00 C ATOM 590 NZ LYS B 7 -13.026 10.740 1.549 1.00 0.00 N ATOM 0 H LYS B 7 -13.830 5.572 2.210 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.666 7.393 1.902 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -12.651 6.209 4.505 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.905 7.772 4.239 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -14.706 6.893 3.500 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -14.228 8.176 4.593 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -13.855 8.151 1.575 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -15.020 9.107 2.468 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -13.171 10.308 3.615 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -11.995 9.337 2.751 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -12.308 11.477 1.698 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -12.828 10.239 0.660 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -13.967 11.179 1.497 1.00 0.00 H new ATOM 604 N ARG B 8 -11.091 4.353 2.995 1.00 0.00 N ATOM 605 CA ARG B 8 -10.071 3.352 3.266 1.00 0.00 C ATOM 606 C ARG B 8 -9.167 3.200 2.049 1.00 0.00 C ATOM 607 O ARG B 8 -7.943 3.176 2.168 1.00 0.00 O ATOM 608 CB ARG B 8 -10.730 2.010 3.602 1.00 0.00 C ATOM 609 CG ARG B 8 -9.748 0.903 3.951 1.00 0.00 C ATOM 610 CD ARG B 8 -9.057 1.164 5.277 1.00 0.00 C ATOM 611 NE ARG B 8 -8.102 0.109 5.619 1.00 0.00 N ATOM 612 CZ ARG B 8 -7.321 0.132 6.701 1.00 0.00 C ATOM 613 NH1 ARG B 8 -7.435 1.111 7.592 1.00 0.00 N ATOM 614 NH2 ARG B 8 -6.451 -0.845 6.909 1.00 0.00 N ATOM 0 H ARG B 8 -12.042 3.985 2.984 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.472 3.672 4.119 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.412 2.153 4.440 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.333 1.691 2.752 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -10.275 -0.050 3.996 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -9.001 0.817 3.162 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.538 2.121 5.232 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.805 1.244 6.065 1.00 0.00 H new ATOM 0 HE ARG B 8 -8.029 -0.692 4.992 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -8.123 1.851 7.451 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -6.835 1.122 8.417 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -6.378 -1.614 6.243 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -5.854 -0.828 7.736 1.00 0.00 H new ATOM 628 N VAL B 9 -9.793 3.116 0.880 1.00 0.00 N ATOM 629 CA VAL B 9 -9.076 2.984 -0.379 1.00 0.00 C ATOM 630 C VAL B 9 -8.124 4.159 -0.582 1.00 0.00 C ATOM 631 O VAL B 9 -6.950 3.966 -0.885 1.00 0.00 O ATOM 632 CB VAL B 9 -10.049 2.895 -1.579 1.00 0.00 C ATOM 633 CG1 VAL B 9 -9.300 2.968 -2.902 1.00 0.00 C ATOM 634 CG2 VAL B 9 -10.869 1.617 -1.508 1.00 0.00 C ATOM 0 H VAL B 9 -10.808 3.138 0.781 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.503 2.058 -0.329 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.724 3.749 -1.524 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -10.010 2.903 -3.726 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -8.759 3.913 -2.962 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.593 2.141 -2.966 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.547 1.572 -2.360 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.202 0.755 -1.529 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.446 1.606 -0.584 1.00 0.00 H new ATOM 644 N GLN B 10 -8.638 5.373 -0.414 1.00 0.00 N ATOM 645 CA GLN B 10 -7.832 6.577 -0.585 1.00 0.00 C ATOM 646 C GLN B 10 -6.693 6.642 0.424 1.00 0.00 C ATOM 647 O GLN B 10 -5.567 6.986 0.068 1.00 0.00 O ATOM 648 CB GLN B 10 -8.709 7.826 -0.479 1.00 0.00 C ATOM 649 CG GLN B 10 -9.769 7.910 -1.565 1.00 0.00 C ATOM 650 CD GLN B 10 -9.174 8.036 -2.962 1.00 0.00 C ATOM 651 OE1 GLN B 10 -8.277 7.283 -3.346 1.00 0.00 O ATOM 652 NE2 GLN B 10 -9.685 8.973 -3.745 1.00 0.00 N ATOM 0 H GLN B 10 -9.610 5.549 -0.159 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.389 6.537 -1.580 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -9.196 7.838 0.496 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -8.076 8.712 -0.530 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.398 7.021 -1.522 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.414 8.767 -1.371 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -10.427 9.580 -3.397 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -9.337 9.088 -4.697 1.00 0.00 H new ATOM 661 N ALA B 11 -6.982 6.302 1.677 1.00 0.00 N ATOM 662 CA ALA B 11 -5.968 6.322 2.726 1.00 0.00 C ATOM 663 C ALA B 11 -4.865 5.314 2.432 1.00 0.00 C ATOM 664 O ALA B 11 -3.684 5.575 2.671 1.00 0.00 O ATOM 665 CB ALA B 11 -6.599 6.040 4.081 1.00 0.00 C ATOM 0 H ALA B 11 -7.908 6.010 1.990 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.523 7.317 2.750 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.829 6.059 4.852 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.349 6.801 4.299 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -7.072 5.058 4.065 1.00 0.00 H new ATOM 671 N LEU B 12 -5.256 4.167 1.901 1.00 0.00 N ATOM 672 CA LEU B 12 -4.305 3.126 1.561 1.00 0.00 C ATOM 673 C LEU B 12 -3.527 3.499 0.312 1.00 0.00 C ATOM 674 O LEU B 12 -2.310 3.543 0.337 1.00 0.00 O ATOM 675 CB LEU B 12 -5.019 1.797 1.339 1.00 0.00 C ATOM 676 CG LEU B 12 -5.506 1.100 2.603 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.542 0.046 2.258 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.330 0.467 3.328 1.00 0.00 C ATOM 0 H LEU B 12 -6.228 3.935 1.696 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.611 3.022 2.395 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.875 1.968 0.686 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.343 1.124 0.810 1.00 0.00 H new ATOM 0 HG LEU B 12 -5.970 1.838 3.258 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -6.881 -0.444 3.171 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.391 0.518 1.763 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.100 -0.695 1.592 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.684 -0.030 4.231 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.851 -0.263 2.676 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.610 1.240 3.598 1.00 0.00 H new ATOM 690 N LYS B 13 -4.244 3.769 -0.775 1.00 0.00 N ATOM 691 CA LYS B 13 -3.623 4.135 -2.050 1.00 0.00 C ATOM 692 C LYS B 13 -2.653 5.299 -1.891 1.00 0.00 C ATOM 693 O LYS B 13 -1.601 5.322 -2.526 1.00 0.00 O ATOM 694 CB LYS B 13 -4.694 4.480 -3.090 1.00 0.00 C ATOM 695 CG LYS B 13 -5.179 3.287 -3.915 1.00 0.00 C ATOM 696 CD LYS B 13 -5.606 2.111 -3.043 1.00 0.00 C ATOM 697 CE LYS B 13 -6.312 1.028 -3.852 1.00 0.00 C ATOM 698 NZ LYS B 13 -5.489 0.536 -4.988 1.00 0.00 N ATOM 0 H LYS B 13 -5.263 3.742 -0.801 1.00 0.00 H new ATOM 0 HA LYS B 13 -3.055 3.271 -2.396 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -5.548 4.925 -2.580 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -4.296 5.237 -3.766 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -6.018 3.597 -4.538 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -4.383 2.967 -4.588 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.730 1.685 -2.554 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -6.270 2.466 -2.255 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -6.557 0.192 -3.197 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -7.254 1.421 -4.234 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -5.953 -0.288 -5.422 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -5.389 1.290 -5.697 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -4.548 0.260 -4.641 1.00 0.00 H new ATOM 712 N ALA B 14 -2.996 6.256 -1.040 1.00 0.00 N ATOM 713 CA ALA B 14 -2.124 7.404 -0.805 1.00 0.00 C ATOM 714 C ALA B 14 -0.840 6.958 -0.121 1.00 0.00 C ATOM 715 O ALA B 14 0.259 7.365 -0.503 1.00 0.00 O ATOM 716 CB ALA B 14 -2.833 8.454 0.033 1.00 0.00 C ATOM 0 H ALA B 14 -3.864 6.263 -0.504 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.872 7.848 -1.768 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.166 9.300 0.196 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.728 8.793 -0.489 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -3.115 8.023 0.994 1.00 0.00 H new ATOM 722 N ARG B 15 -0.987 6.098 0.877 1.00 0.00 N ATOM 723 CA ARG B 15 0.156 5.572 1.608 1.00 0.00 C ATOM 724 C ARG B 15 0.947 4.620 0.714 1.00 0.00 C ATOM 725 O ARG B 15 2.176 4.622 0.713 1.00 0.00 O ATOM 726 CB ARG B 15 -0.313 4.850 2.874 1.00 0.00 C ATOM 727 CG ARG B 15 0.821 4.349 3.745 1.00 0.00 C ATOM 728 CD ARG B 15 0.746 4.929 5.148 1.00 0.00 C ATOM 729 NE ARG B 15 1.900 4.542 5.958 1.00 0.00 N ATOM 730 CZ ARG B 15 2.143 3.300 6.382 1.00 0.00 C ATOM 731 NH1 ARG B 15 1.243 2.337 6.208 1.00 0.00 N ATOM 732 NH2 ARG B 15 3.270 3.031 7.021 1.00 0.00 N ATOM 0 H ARG B 15 -1.890 5.749 1.199 1.00 0.00 H new ATOM 0 HA ARG B 15 0.803 6.399 1.902 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -0.936 5.527 3.458 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -0.941 4.006 2.589 1.00 0.00 H new ATOM 0 HG2 ARG B 15 0.787 3.261 3.798 1.00 0.00 H new ATOM 0 HG3 ARG B 15 1.775 4.616 3.291 1.00 0.00 H new ATOM 0 HD2 ARG B 15 0.691 6.016 5.089 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -0.169 4.589 5.633 1.00 0.00 H new ATOM 0 HE ARG B 15 2.565 5.271 6.217 1.00 0.00 H new ATOM 0 HH11 ARG B 15 0.357 2.544 5.747 1.00 0.00 H new ATOM 0 HH12 ARG B 15 1.438 1.391 6.536 1.00 0.00 H new ATOM 0 HH21 ARG B 15 3.951 3.772 7.189 1.00 0.00 H new ATOM 0 HH22 ARG B 15 3.458 2.083 7.346 1.00 0.00 H new ATOM 746 N ASN B 16 0.216 3.827 -0.055 1.00 0.00 N ATOM 747 CA ASN B 16 0.792 2.867 -0.980 1.00 0.00 C ATOM 748 C ASN B 16 1.617 3.583 -2.041 1.00 0.00 C ATOM 749 O ASN B 16 2.698 3.131 -2.408 1.00 0.00 O ATOM 750 CB ASN B 16 -0.326 2.053 -1.642 1.00 0.00 C ATOM 751 CG ASN B 16 -0.788 0.871 -0.805 1.00 0.00 C ATOM 752 OD1 ASN B 16 -1.198 1.023 0.345 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.745 -0.317 -1.383 1.00 0.00 N ATOM 0 H ASN B 16 -0.804 3.833 -0.053 1.00 0.00 H new ATOM 0 HA ASN B 16 1.448 2.193 -0.428 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.176 2.707 -1.835 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.022 1.690 -2.609 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.058 -1.144 -0.874 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.399 -0.407 -2.338 1.00 0.00 H new ATOM 760 N TYR B 17 1.098 4.707 -2.525 1.00 0.00 N ATOM 761 CA TYR B 17 1.782 5.496 -3.543 1.00 0.00 C ATOM 762 C TYR B 17 3.130 5.974 -3.020 1.00 0.00 C ATOM 763 O TYR B 17 4.148 5.871 -3.707 1.00 0.00 O ATOM 764 CB TYR B 17 0.923 6.696 -3.953 1.00 0.00 C ATOM 765 CG TYR B 17 1.362 7.342 -5.249 1.00 0.00 C ATOM 766 CD1 TYR B 17 1.431 6.601 -6.420 1.00 0.00 C ATOM 767 CD2 TYR B 17 1.706 8.689 -5.302 1.00 0.00 C ATOM 768 CE1 TYR B 17 1.834 7.179 -7.608 1.00 0.00 C ATOM 769 CE2 TYR B 17 2.109 9.274 -6.489 1.00 0.00 C ATOM 770 CZ TYR B 17 2.171 8.515 -7.640 1.00 0.00 C ATOM 771 OH TYR B 17 2.577 9.093 -8.824 1.00 0.00 O ATOM 0 H TYR B 17 0.202 5.093 -2.227 1.00 0.00 H new ATOM 0 HA TYR B 17 1.946 4.867 -4.418 1.00 0.00 H new ATOM 0 HB2 TYR B 17 -0.114 6.373 -4.051 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.951 7.441 -3.158 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.165 5.554 -6.402 1.00 0.00 H new ATOM 0 HD2 TYR B 17 1.658 9.286 -4.404 1.00 0.00 H new ATOM 0 HE1 TYR B 17 1.885 6.586 -8.509 1.00 0.00 H new ATOM 0 HE2 TYR B 17 2.374 10.321 -6.515 1.00 0.00 H new ATOM 0 HH TYR B 17 2.776 10.041 -8.674 1.00 0.00 H new ATOM 781 N ALA B 18 3.129 6.491 -1.798 1.00 0.00 N ATOM 782 CA ALA B 18 4.355 6.977 -1.174 1.00 0.00 C ATOM 783 C ALA B 18 5.298 5.823 -0.849 1.00 0.00 C ATOM 784 O ALA B 18 6.510 5.923 -1.043 1.00 0.00 O ATOM 785 CB ALA B 18 4.040 7.765 0.087 1.00 0.00 C ATOM 0 H ALA B 18 2.294 6.585 -1.219 1.00 0.00 H new ATOM 0 HA ALA B 18 4.851 7.637 -1.885 1.00 0.00 H new ATOM 0 HB1 ALA B 18 4.968 8.118 0.537 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.411 8.619 -0.165 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.515 7.124 0.795 1.00 0.00 H new ATOM 791 N ALA B 19 4.730 4.729 -0.350 1.00 0.00 N ATOM 792 CA ALA B 19 5.509 3.550 0.010 1.00 0.00 C ATOM 793 C ALA B 19 6.195 2.944 -1.212 1.00 0.00 C ATOM 794 O ALA B 19 7.355 2.551 -1.138 1.00 0.00 O ATOM 795 CB ALA B 19 4.630 2.518 0.698 1.00 0.00 C ATOM 0 H ALA B 19 3.728 4.635 -0.185 1.00 0.00 H new ATOM 0 HA ALA B 19 6.286 3.863 0.707 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.229 1.646 0.959 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.203 2.949 1.604 1.00 0.00 H new ATOM 0 HB3 ALA B 19 3.826 2.218 0.025 1.00 0.00 H new ATOM 801 N LYS B 20 5.483 2.883 -2.337 1.00 0.00 N ATOM 802 CA LYS B 20 6.047 2.336 -3.569 1.00 0.00 C ATOM 803 C LYS B 20 7.278 3.124 -3.997 1.00 0.00 C ATOM 804 O LYS B 20 8.308 2.548 -4.352 1.00 0.00 O ATOM 805 CB LYS B 20 5.014 2.351 -4.693 1.00 0.00 C ATOM 806 CG LYS B 20 3.978 1.248 -4.584 1.00 0.00 C ATOM 807 CD LYS B 20 3.045 1.261 -5.778 1.00 0.00 C ATOM 808 CE LYS B 20 2.116 0.058 -5.778 1.00 0.00 C ATOM 809 NZ LYS B 20 1.305 -0.018 -7.021 1.00 0.00 N ATOM 0 H LYS B 20 4.519 3.204 -2.420 1.00 0.00 H new ATOM 0 HA LYS B 20 6.338 1.305 -3.370 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.506 3.315 -4.695 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.529 2.260 -5.649 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.476 0.281 -4.518 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.403 1.374 -3.667 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.454 2.177 -5.768 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.630 1.269 -6.697 1.00 0.00 H new ATOM 0 HE2 LYS B 20 2.704 -0.854 -5.672 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.453 0.112 -4.915 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 0.685 -0.852 -6.981 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 0.725 0.840 -7.110 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 1.937 -0.096 -7.843 1.00 0.00 H new ATOM 823 N GLN B 21 7.174 4.445 -3.938 1.00 0.00 N ATOM 824 CA GLN B 21 8.288 5.310 -4.299 1.00 0.00 C ATOM 825 C GLN B 21 9.420 5.125 -3.303 1.00 0.00 C ATOM 826 O GLN B 21 10.590 5.219 -3.652 1.00 0.00 O ATOM 827 CB GLN B 21 7.843 6.772 -4.340 1.00 0.00 C ATOM 828 CG GLN B 21 6.726 7.034 -5.335 1.00 0.00 C ATOM 829 CD GLN B 21 6.160 8.433 -5.218 1.00 0.00 C ATOM 830 OE1 GLN B 21 6.820 9.419 -5.542 1.00 0.00 O ATOM 831 NE2 GLN B 21 4.934 8.528 -4.735 1.00 0.00 N ATOM 0 H GLN B 21 6.332 4.940 -3.644 1.00 0.00 H new ATOM 0 HA GLN B 21 8.641 5.037 -5.294 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.512 7.071 -3.346 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.699 7.398 -4.593 1.00 0.00 H new ATOM 0 HG2 GLN B 21 7.102 6.881 -6.347 1.00 0.00 H new ATOM 0 HG3 GLN B 21 5.928 6.309 -5.179 1.00 0.00 H new ATOM 0 HE21 GLN B 21 4.420 7.685 -4.478 1.00 0.00 H new ATOM 0 HE22 GLN B 21 4.501 9.444 -4.619 1.00 0.00 H new ATOM 840 N LYS B 22 9.064 4.819 -2.065 1.00 0.00 N ATOM 841 CA LYS B 22 10.059 4.576 -1.038 1.00 0.00 C ATOM 842 C LYS B 22 10.809 3.295 -1.359 1.00 0.00 C ATOM 843 O LYS B 22 12.032 3.249 -1.282 1.00 0.00 O ATOM 844 CB LYS B 22 9.407 4.469 0.341 1.00 0.00 C ATOM 845 CG LYS B 22 9.649 5.675 1.233 1.00 0.00 C ATOM 846 CD LYS B 22 11.136 5.898 1.473 1.00 0.00 C ATOM 847 CE LYS B 22 11.439 6.180 2.937 1.00 0.00 C ATOM 848 NZ LYS B 22 11.227 4.982 3.796 1.00 0.00 N ATOM 0 H LYS B 22 8.098 4.734 -1.750 1.00 0.00 H new ATOM 0 HA LYS B 22 10.755 5.415 -1.018 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.333 4.333 0.214 1.00 0.00 H new ATOM 0 HB3 LYS B 22 9.784 3.578 0.842 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.216 6.563 0.773 1.00 0.00 H new ATOM 0 HG3 LYS B 22 9.142 5.531 2.187 1.00 0.00 H new ATOM 0 HD2 LYS B 22 11.692 5.018 1.150 1.00 0.00 H new ATOM 0 HD3 LYS B 22 11.481 6.733 0.864 1.00 0.00 H new ATOM 0 HE2 LYS B 22 12.471 6.517 3.034 1.00 0.00 H new ATOM 0 HE3 LYS B 22 10.804 6.993 3.288 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 11.953 4.956 4.540 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 10.284 5.030 4.233 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 11.296 4.122 3.215 1.00 0.00 H new ATOM 862 N VAL B 23 10.061 2.268 -1.741 1.00 0.00 N ATOM 863 CA VAL B 23 10.638 0.982 -2.102 1.00 0.00 C ATOM 864 C VAL B 23 11.600 1.137 -3.275 1.00 0.00 C ATOM 865 O VAL B 23 12.736 0.663 -3.228 1.00 0.00 O ATOM 866 CB VAL B 23 9.535 -0.038 -2.478 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.138 -1.332 -2.998 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.628 -0.317 -1.289 1.00 0.00 C ATOM 0 H VAL B 23 9.044 2.303 -1.809 1.00 0.00 H new ATOM 0 HA VAL B 23 11.181 0.610 -1.233 1.00 0.00 H new ATOM 0 HB VAL B 23 8.936 0.402 -3.275 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.340 -2.029 -3.254 1.00 0.00 H new ATOM 0 HG12 VAL B 23 10.736 -1.124 -3.885 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.772 -1.773 -2.229 1.00 0.00 H new ATOM 0 HG21 VAL B 23 7.861 -1.036 -1.577 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.219 -0.725 -0.469 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.153 0.610 -0.968 1.00 0.00 H new ATOM 878 N GLN B 24 11.136 1.804 -4.325 1.00 0.00 N ATOM 879 CA GLN B 24 11.951 2.013 -5.513 1.00 0.00 C ATOM 880 C GLN B 24 13.154 2.905 -5.210 1.00 0.00 C ATOM 881 O GLN B 24 14.225 2.723 -5.788 1.00 0.00 O ATOM 882 CB GLN B 24 11.107 2.601 -6.651 1.00 0.00 C ATOM 883 CG GLN B 24 10.713 4.045 -6.449 1.00 0.00 C ATOM 884 CD GLN B 24 9.851 4.578 -7.571 1.00 0.00 C ATOM 885 OE1 GLN B 24 8.706 4.161 -7.750 1.00 0.00 O ATOM 886 NE2 GLN B 24 10.405 5.488 -8.350 1.00 0.00 N ATOM 0 H GLN B 24 10.201 2.208 -4.377 1.00 0.00 H new ATOM 0 HA GLN B 24 12.331 1.043 -5.834 1.00 0.00 H new ATOM 0 HB2 GLN B 24 11.665 2.516 -7.583 1.00 0.00 H new ATOM 0 HB3 GLN B 24 10.203 2.002 -6.765 1.00 0.00 H new ATOM 0 HG2 GLN B 24 10.175 4.142 -5.506 1.00 0.00 H new ATOM 0 HG3 GLN B 24 11.613 4.655 -6.367 1.00 0.00 H new ATOM 0 HE21 GLN B 24 11.357 5.806 -8.166 1.00 0.00 H new ATOM 0 HE22 GLN B 24 9.882 5.874 -9.136 1.00 0.00 H new ATOM 895 N ALA B 25 12.988 3.852 -4.292 1.00 0.00 N ATOM 896 CA ALA B 25 14.077 4.745 -3.924 1.00 0.00 C ATOM 897 C ALA B 25 15.110 4.003 -3.092 1.00 0.00 C ATOM 898 O ALA B 25 16.314 4.151 -3.300 1.00 0.00 O ATOM 899 CB ALA B 25 13.552 5.956 -3.166 1.00 0.00 C ATOM 0 H ALA B 25 12.114 4.019 -3.793 1.00 0.00 H new ATOM 0 HA ALA B 25 14.554 5.098 -4.838 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.384 6.609 -2.902 1.00 0.00 H new ATOM 0 HB2 ALA B 25 12.848 6.502 -3.795 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.047 5.626 -2.258 1.00 0.00 H new ATOM 905 N LEU B 26 14.631 3.195 -2.156 1.00 0.00 N ATOM 906 CA LEU B 26 15.510 2.420 -1.295 1.00 0.00 C ATOM 907 C LEU B 26 16.282 1.388 -2.105 1.00 0.00 C ATOM 908 O LEU B 26 17.476 1.197 -1.895 1.00 0.00 O ATOM 909 CB LEU B 26 14.708 1.738 -0.192 1.00 0.00 C ATOM 910 CG LEU B 26 14.022 2.686 0.791 1.00 0.00 C ATOM 911 CD1 LEU B 26 13.148 1.910 1.758 1.00 0.00 C ATOM 912 CD2 LEU B 26 15.055 3.502 1.544 1.00 0.00 C ATOM 0 H LEU B 26 13.636 3.060 -1.974 1.00 0.00 H new ATOM 0 HA LEU B 26 16.226 3.101 -0.834 1.00 0.00 H new ATOM 0 HB2 LEU B 26 13.949 1.106 -0.653 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.374 1.080 0.366 1.00 0.00 H new ATOM 0 HG LEU B 26 13.386 3.368 0.227 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.668 2.602 2.450 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.385 1.365 1.202 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.762 1.205 2.318 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.552 4.173 2.240 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.715 2.833 2.097 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.642 4.088 0.837 1.00 0.00 H new ATOM 924 N ARG B 27 15.601 0.740 -3.044 1.00 0.00 N ATOM 925 CA ARG B 27 16.239 -0.256 -3.897 1.00 0.00 C ATOM 926 C ARG B 27 17.227 0.407 -4.847 1.00 0.00 C ATOM 927 O ARG B 27 18.157 -0.225 -5.345 1.00 0.00 O ATOM 928 CB ARG B 27 15.190 -1.037 -4.683 1.00 0.00 C ATOM 929 CG ARG B 27 14.719 -2.295 -3.977 1.00 0.00 C ATOM 930 CD ARG B 27 13.306 -2.666 -4.383 1.00 0.00 C ATOM 931 NE ARG B 27 12.892 -3.959 -3.833 1.00 0.00 N ATOM 932 CZ ARG B 27 13.171 -5.140 -4.390 1.00 0.00 C ATOM 933 NH1 ARG B 27 13.831 -5.208 -5.539 1.00 0.00 N ATOM 934 NH2 ARG B 27 12.777 -6.256 -3.794 1.00 0.00 N ATOM 0 H ARG B 27 14.609 0.886 -3.233 1.00 0.00 H new ATOM 0 HA ARG B 27 16.785 -0.952 -3.261 1.00 0.00 H new ATOM 0 HB2 ARG B 27 14.332 -0.391 -4.870 1.00 0.00 H new ATOM 0 HB3 ARG B 27 15.602 -1.308 -5.655 1.00 0.00 H new ATOM 0 HG2 ARG B 27 15.394 -3.119 -4.211 1.00 0.00 H new ATOM 0 HG3 ARG B 27 14.761 -2.145 -2.898 1.00 0.00 H new ATOM 0 HD2 ARG B 27 12.618 -1.892 -4.044 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.239 -2.698 -5.470 1.00 0.00 H new ATOM 0 HE ARG B 27 12.354 -3.957 -2.966 1.00 0.00 H new ATOM 0 HH11 ARG B 27 14.131 -4.352 -6.006 1.00 0.00 H new ATOM 0 HH12 ARG B 27 14.038 -6.116 -5.955 1.00 0.00 H new ATOM 0 HH21 ARG B 27 12.263 -6.210 -2.914 1.00 0.00 H new ATOM 0 HH22 ARG B 27 12.987 -7.161 -4.215 1.00 0.00 H new ATOM 948 N HIS B 28 17.025 1.691 -5.084 1.00 0.00 N ATOM 949 CA HIS B 28 17.905 2.451 -5.956 1.00 0.00 C ATOM 950 C HIS B 28 19.159 2.855 -5.188 1.00 0.00 C ATOM 951 O HIS B 28 20.273 2.818 -5.712 1.00 0.00 O ATOM 952 CB HIS B 28 17.184 3.703 -6.458 1.00 0.00 C ATOM 953 CG HIS B 28 17.939 4.475 -7.496 1.00 0.00 C ATOM 954 ND1 HIS B 28 18.253 3.983 -8.741 1.00 0.00 N ATOM 955 CD2 HIS B 28 18.435 5.738 -7.456 1.00 0.00 C ATOM 956 CE1 HIS B 28 18.916 4.937 -9.407 1.00 0.00 C ATOM 957 NE2 HIS B 28 19.052 6.025 -8.669 1.00 0.00 N ATOM 0 H HIS B 28 16.258 2.231 -4.684 1.00 0.00 H new ATOM 0 HA HIS B 28 18.185 1.834 -6.810 1.00 0.00 H new ATOM 0 HB2 HIS B 28 16.218 3.411 -6.870 1.00 0.00 H new ATOM 0 HB3 HIS B 28 16.984 4.357 -5.610 1.00 0.00 H new ATOM 0 HD2 HIS B 28 18.362 6.413 -6.616 1.00 0.00 H new ATOM 0 HE1 HIS B 28 19.290 4.831 -10.415 1.00 0.00 H new ATOM 0 HE2 HIS B 28 19.514 6.895 -8.934 1.00 0.00 H new ATOM 965 N LYS B 29 18.953 3.248 -3.941 1.00 0.00 N ATOM 966 CA LYS B 29 20.031 3.685 -3.068 1.00 0.00 C ATOM 967 C LYS B 29 20.822 2.503 -2.512 1.00 0.00 C ATOM 968 O LYS B 29 22.055 2.514 -2.509 1.00 0.00 O ATOM 969 CB LYS B 29 19.441 4.513 -1.922 1.00 0.00 C ATOM 970 CG LYS B 29 20.466 5.057 -0.940 1.00 0.00 C ATOM 971 CD LYS B 29 19.797 5.899 0.130 1.00 0.00 C ATOM 972 CE LYS B 29 20.799 6.445 1.129 1.00 0.00 C ATOM 973 NZ LYS B 29 20.139 7.294 2.152 1.00 0.00 N ATOM 0 H LYS B 29 18.031 3.273 -3.505 1.00 0.00 H new ATOM 0 HA LYS B 29 20.723 4.293 -3.651 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.883 5.349 -2.345 1.00 0.00 H new ATOM 0 HB3 LYS B 29 18.726 3.897 -1.377 1.00 0.00 H new ATOM 0 HG2 LYS B 29 21.004 4.231 -0.475 1.00 0.00 H new ATOM 0 HG3 LYS B 29 21.203 5.658 -1.473 1.00 0.00 H new ATOM 0 HD2 LYS B 29 19.265 6.726 -0.339 1.00 0.00 H new ATOM 0 HD3 LYS B 29 19.054 5.298 0.653 1.00 0.00 H new ATOM 0 HE2 LYS B 29 21.314 5.618 1.618 1.00 0.00 H new ATOM 0 HE3 LYS B 29 21.557 7.028 0.605 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 20.852 7.651 2.819 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 19.668 8.096 1.686 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 19.433 6.731 2.668 1.00 0.00 H new