USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=11 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: A 16 ASN : amide:sc= -0.153 K(o=0.37,f=-0.84) USER MOD Set 1.2: B 16 ASN : amide:sc= 0.518 K(o=0.37,f=-3.4!) USER MOD Set 2.1: A 4 GLN : amide:sc= -1.42 K(o=-1.4,f=-4.4!) USER MOD Set 2.2: A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -114:sc= 0.106 (180deg=-0.266) USER MOD Single : A 11 GLN :FLIP amide:sc= -0.175 F(o=-2,f=-0.17) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 25 GLN :FLIP amide:sc= -0.0669 F(o=-2.1!,f=-0.067) USER MOD Single : B 1 GLU N :NH3+ 140:sc= 0.00789 (180deg=0) USER MOD Single : B 3 GLN :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 GLN : amide:sc= -0.102 X(o=-0.1,f=-0.1) USER MOD Single : B 13 LYS NZ :NH3+ -141:sc= 1.28 (180deg=-0.525) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0114) USER MOD Single : B 21 GLN :FLIP amide:sc= -0.223 F(o=-2.3!,f=-0.22) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 29 LYS NZ :NH3+ 171:sc=-0.00514 (180deg=-0.0844) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -19.866 -1.800 -4.010 1.00 0.00 N ATOM 8 CA GLU A 1 -20.533 -2.454 -2.895 1.00 0.00 C ATOM 9 C GLU A 1 -19.563 -2.624 -1.728 1.00 0.00 C ATOM 10 O GLU A 1 -18.347 -2.562 -1.919 1.00 0.00 O ATOM 11 CB GLU A 1 -21.089 -3.810 -3.339 1.00 0.00 C ATOM 12 CG GLU A 1 -21.985 -4.477 -2.307 1.00 0.00 C ATOM 13 CD GLU A 1 -23.156 -3.608 -1.895 1.00 0.00 C ATOM 14 OE1 GLU A 1 -22.939 -2.622 -1.161 1.00 0.00 O ATOM 15 OE2 GLU A 1 -24.291 -3.904 -2.316 1.00 0.00 O ATOM 0 H1 GLU A 1 -20.290 -0.864 -4.167 1.00 0.00 H new ATOM 0 H2 GLU A 1 -18.855 -1.690 -3.794 1.00 0.00 H new ATOM 0 H3 GLU A 1 -19.976 -2.378 -4.868 1.00 0.00 H new ATOM 0 HA GLU A 1 -21.364 -1.832 -2.563 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -21.653 -3.676 -4.262 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -20.257 -4.476 -3.567 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -22.361 -5.417 -2.712 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -21.394 -4.724 -1.425 1.00 0.00 H new ATOM 22 N VAL A 2 -20.104 -2.837 -0.532 1.00 0.00 N ATOM 23 CA VAL A 2 -19.289 -3.019 0.666 1.00 0.00 C ATOM 24 C VAL A 2 -18.258 -4.128 0.457 1.00 0.00 C ATOM 25 O VAL A 2 -17.069 -3.931 0.693 1.00 0.00 O ATOM 26 CB VAL A 2 -20.152 -3.359 1.896 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.315 -3.310 3.164 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.346 -2.420 1.999 1.00 0.00 C ATOM 0 H VAL A 2 -21.109 -2.888 -0.366 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.778 -2.074 0.849 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.533 -4.373 1.775 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -19.941 -3.553 4.023 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.502 -4.033 3.092 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.901 -2.309 3.288 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -21.939 -2.681 2.875 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.994 -1.393 2.092 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.961 -2.513 1.104 1.00 0.00 H new ATOM 38 N ALA A 3 -18.727 -5.290 0.004 1.00 0.00 N ATOM 39 CA ALA A 3 -17.856 -6.440 -0.245 1.00 0.00 C ATOM 40 C ALA A 3 -16.755 -6.105 -1.254 1.00 0.00 C ATOM 41 O ALA A 3 -15.633 -6.604 -1.154 1.00 0.00 O ATOM 42 CB ALA A 3 -18.678 -7.625 -0.733 1.00 0.00 C ATOM 0 H ALA A 3 -19.712 -5.461 -0.199 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.373 -6.703 0.696 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -18.020 -8.474 -0.915 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.415 -7.893 0.024 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -19.189 -7.357 -1.658 1.00 0.00 H new ATOM 48 N GLN A 4 -17.085 -5.250 -2.213 1.00 0.00 N ATOM 49 CA GLN A 4 -16.134 -4.833 -3.237 1.00 0.00 C ATOM 50 C GLN A 4 -15.082 -3.920 -2.634 1.00 0.00 C ATOM 51 O GLN A 4 -13.899 -4.029 -2.921 1.00 0.00 O ATOM 52 CB GLN A 4 -16.856 -4.100 -4.361 1.00 0.00 C ATOM 53 CG GLN A 4 -17.974 -4.906 -5.016 1.00 0.00 C ATOM 54 CD GLN A 4 -17.510 -6.255 -5.542 1.00 0.00 C ATOM 55 OE1 GLN A 4 -17.102 -7.128 -4.778 1.00 0.00 O ATOM 56 NE2 GLN A 4 -17.565 -6.432 -6.851 1.00 0.00 N ATOM 0 H GLN A 4 -18.010 -4.829 -2.304 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.651 -5.723 -3.641 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -17.274 -3.174 -3.966 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -16.129 -3.822 -5.124 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.774 -5.061 -4.292 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -18.396 -4.328 -5.838 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -17.910 -5.684 -7.453 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -17.263 -7.317 -7.259 1.00 0.00 H new ATOM 65 N LEU A 5 -15.526 -3.024 -1.782 1.00 0.00 N ATOM 66 CA LEU A 5 -14.625 -2.108 -1.118 1.00 0.00 C ATOM 67 C LEU A 5 -13.766 -2.875 -0.123 1.00 0.00 C ATOM 68 O LEU A 5 -12.593 -2.574 0.056 1.00 0.00 O ATOM 69 CB LEU A 5 -15.427 -1.008 -0.437 1.00 0.00 C ATOM 70 CG LEU A 5 -15.999 0.044 -1.385 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.947 0.965 -0.644 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.874 0.842 -2.034 1.00 0.00 C ATOM 0 H LEU A 5 -16.508 -2.909 -1.532 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.962 -1.639 -1.845 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -16.248 -1.465 0.116 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.789 -0.511 0.294 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.558 -0.464 -2.171 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.346 1.709 -1.334 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.767 0.382 -0.225 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.411 1.468 0.161 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.298 1.588 -2.707 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.289 1.341 -1.261 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.229 0.169 -2.599 1.00 0.00 H new ATOM 84 N GLU A 6 -14.359 -3.891 0.492 1.00 0.00 N ATOM 85 CA GLU A 6 -13.658 -4.740 1.446 1.00 0.00 C ATOM 86 C GLU A 6 -12.492 -5.463 0.779 1.00 0.00 C ATOM 87 O GLU A 6 -11.417 -5.582 1.364 1.00 0.00 O ATOM 88 CB GLU A 6 -14.620 -5.763 2.051 1.00 0.00 C ATOM 89 CG GLU A 6 -15.402 -5.246 3.245 1.00 0.00 C ATOM 90 CD GLU A 6 -14.533 -5.103 4.477 1.00 0.00 C ATOM 91 OE1 GLU A 6 -13.889 -6.099 4.868 1.00 0.00 O ATOM 92 OE2 GLU A 6 -14.496 -4.003 5.064 1.00 0.00 O ATOM 0 H GLU A 6 -15.335 -4.148 0.344 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.264 -4.103 2.238 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.322 -6.085 1.282 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.054 -6.644 2.354 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.842 -4.280 2.998 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.226 -5.926 3.460 1.00 0.00 H new ATOM 99 N LYS A 7 -12.696 -5.930 -0.453 1.00 0.00 N ATOM 100 CA LYS A 7 -11.641 -6.622 -1.177 1.00 0.00 C ATOM 101 C LYS A 7 -10.582 -5.618 -1.629 1.00 0.00 C ATOM 102 O LYS A 7 -9.413 -5.957 -1.795 1.00 0.00 O ATOM 103 CB LYS A 7 -12.210 -7.387 -2.368 1.00 0.00 C ATOM 104 CG LYS A 7 -12.582 -6.475 -3.492 1.00 0.00 C ATOM 105 CD LYS A 7 -12.782 -7.207 -4.806 1.00 0.00 C ATOM 106 CE LYS A 7 -14.028 -8.077 -4.777 1.00 0.00 C ATOM 107 NZ LYS A 7 -14.317 -8.674 -6.106 1.00 0.00 N ATOM 0 H LYS A 7 -13.575 -5.841 -0.963 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.175 -7.348 -0.511 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -11.475 -8.113 -2.718 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -13.088 -7.950 -2.052 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.499 -5.945 -3.234 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -11.803 -5.723 -3.616 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -12.861 -6.484 -5.618 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.910 -7.826 -5.015 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.899 -8.872 -4.042 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -14.881 -7.480 -4.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -15.174 -9.260 -6.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.465 -7.916 -6.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -13.514 -9.265 -6.403 1.00 0.00 H new ATOM 121 N GLU A 8 -11.008 -4.369 -1.793 1.00 0.00 N ATOM 122 CA GLU A 8 -10.124 -3.286 -2.191 1.00 0.00 C ATOM 123 C GLU A 8 -9.273 -2.867 -0.996 1.00 0.00 C ATOM 124 O GLU A 8 -8.064 -2.663 -1.113 1.00 0.00 O ATOM 125 CB GLU A 8 -10.970 -2.116 -2.698 1.00 0.00 C ATOM 126 CG GLU A 8 -10.177 -0.913 -3.168 1.00 0.00 C ATOM 127 CD GLU A 8 -9.386 -1.183 -4.426 1.00 0.00 C ATOM 128 OE1 GLU A 8 -9.990 -1.619 -5.429 1.00 0.00 O ATOM 129 OE2 GLU A 8 -8.164 -0.943 -4.432 1.00 0.00 O ATOM 0 H GLU A 8 -11.977 -4.082 -1.653 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.459 -3.610 -2.991 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.593 -2.467 -3.521 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.643 -1.801 -1.901 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.859 -0.082 -3.346 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.495 -0.602 -2.376 1.00 0.00 H new ATOM 136 N VAL A 9 -9.918 -2.774 0.164 1.00 0.00 N ATOM 137 CA VAL A 9 -9.235 -2.418 1.399 1.00 0.00 C ATOM 138 C VAL A 9 -8.217 -3.500 1.737 1.00 0.00 C ATOM 139 O VAL A 9 -7.079 -3.207 2.095 1.00 0.00 O ATOM 140 CB VAL A 9 -10.232 -2.238 2.575 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.493 -2.045 3.892 1.00 0.00 C ATOM 142 CG2 VAL A 9 -11.158 -1.057 2.316 1.00 0.00 C ATOM 0 H VAL A 9 -10.918 -2.942 0.272 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.730 -1.463 1.250 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.832 -3.145 2.647 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.215 -1.921 4.699 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.871 -2.918 4.092 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.863 -1.158 3.829 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.850 -0.947 3.151 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.567 -0.147 2.212 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.721 -1.231 1.399 1.00 0.00 H new ATOM 152 N ALA A 10 -8.636 -4.751 1.585 1.00 0.00 N ATOM 153 CA ALA A 10 -7.769 -5.892 1.844 1.00 0.00 C ATOM 154 C ALA A 10 -6.640 -5.955 0.818 1.00 0.00 C ATOM 155 O ALA A 10 -5.554 -6.463 1.100 1.00 0.00 O ATOM 156 CB ALA A 10 -8.577 -7.181 1.826 1.00 0.00 C ATOM 0 H ALA A 10 -9.577 -5.001 1.282 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.325 -5.772 2.832 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.917 -8.027 2.021 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.348 -7.138 2.595 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.045 -7.303 0.849 1.00 0.00 H new ATOM 162 N GLN A 11 -6.900 -5.410 -0.369 1.00 0.00 N ATOM 163 CA GLN A 11 -5.915 -5.374 -1.439 1.00 0.00 C ATOM 164 C GLN A 11 -4.768 -4.478 -1.019 1.00 0.00 C ATOM 165 O GLN A 11 -3.602 -4.875 -1.027 1.00 0.00 O ATOM 166 CB GLN A 11 -6.552 -4.835 -2.724 1.00 0.00 C ATOM 167 CG GLN A 11 -5.639 -4.893 -3.941 1.00 0.00 C ATOM 168 CD GLN A 11 -5.303 -6.309 -4.387 1.00 0.00 C ATOM 169 OE1 GLN A 11 -6.003 -7.298 -3.851 1.00 0.00 O flip ATOM 170 NE2 GLN A 11 -4.430 -6.506 -5.235 1.00 0.00 N flip ATOM 0 H GLN A 11 -7.795 -4.984 -0.612 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.547 -6.382 -1.630 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.457 -5.404 -2.935 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.856 -3.801 -2.560 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.115 -4.365 -4.767 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.713 -4.363 -3.715 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.911 -5.719 -5.625 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.226 -7.456 -5.546 1.00 0.00 H new ATOM 179 N ALA A 12 -5.127 -3.265 -0.632 1.00 0.00 N ATOM 180 CA ALA A 12 -4.157 -2.287 -0.185 1.00 0.00 C ATOM 181 C ALA A 12 -3.489 -2.747 1.105 1.00 0.00 C ATOM 182 O ALA A 12 -2.279 -2.616 1.254 1.00 0.00 O ATOM 183 CB ALA A 12 -4.815 -0.936 0.002 1.00 0.00 C ATOM 0 H ALA A 12 -6.092 -2.935 -0.620 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.387 -2.189 -0.950 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.072 -0.213 0.338 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.241 -0.605 -0.945 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.606 -1.017 0.748 1.00 0.00 H new ATOM 189 N GLU A 13 -4.289 -3.292 2.022 1.00 0.00 N ATOM 190 CA GLU A 13 -3.786 -3.791 3.303 1.00 0.00 C ATOM 191 C GLU A 13 -2.673 -4.817 3.101 1.00 0.00 C ATOM 192 O GLU A 13 -1.634 -4.750 3.762 1.00 0.00 O ATOM 193 CB GLU A 13 -4.923 -4.420 4.113 1.00 0.00 C ATOM 194 CG GLU A 13 -5.566 -3.475 5.113 1.00 0.00 C ATOM 195 CD GLU A 13 -4.616 -3.079 6.223 1.00 0.00 C ATOM 196 OE1 GLU A 13 -3.958 -3.974 6.792 1.00 0.00 O ATOM 197 OE2 GLU A 13 -4.535 -1.875 6.547 1.00 0.00 O ATOM 0 H GLU A 13 -5.296 -3.400 1.900 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.377 -2.942 3.851 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.688 -4.781 3.426 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.538 -5.289 4.646 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.909 -2.580 4.595 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.447 -3.951 5.544 1.00 0.00 H new ATOM 204 N ALA A 14 -2.897 -5.758 2.185 1.00 0.00 N ATOM 205 CA ALA A 14 -1.915 -6.795 1.895 1.00 0.00 C ATOM 206 C ALA A 14 -0.610 -6.177 1.407 1.00 0.00 C ATOM 207 O ALA A 14 0.468 -6.501 1.905 1.00 0.00 O ATOM 208 CB ALA A 14 -2.458 -7.771 0.863 1.00 0.00 C ATOM 0 H ALA A 14 -3.752 -5.821 1.632 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.714 -7.342 2.816 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.711 -8.538 0.659 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.364 -8.240 1.247 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.689 -7.236 -0.058 1.00 0.00 H new ATOM 214 N GLU A 15 -0.722 -5.270 0.441 1.00 0.00 N ATOM 215 CA GLU A 15 0.445 -4.590 -0.104 1.00 0.00 C ATOM 216 C GLU A 15 1.116 -3.753 0.974 1.00 0.00 C ATOM 217 O GLU A 15 2.328 -3.807 1.137 1.00 0.00 O ATOM 218 CB GLU A 15 0.052 -3.695 -1.281 1.00 0.00 C ATOM 219 CG GLU A 15 -0.424 -4.461 -2.499 1.00 0.00 C ATOM 220 CD GLU A 15 -0.907 -3.546 -3.604 1.00 0.00 C ATOM 221 OE1 GLU A 15 -0.110 -2.705 -4.072 1.00 0.00 O ATOM 222 OE2 GLU A 15 -2.079 -3.659 -4.014 1.00 0.00 O ATOM 0 H GLU A 15 -1.608 -4.990 0.021 1.00 0.00 H new ATOM 0 HA GLU A 15 1.144 -5.347 -0.459 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.737 -3.014 -0.960 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.908 -3.082 -1.561 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.389 -5.082 -2.875 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.231 -5.134 -2.209 1.00 0.00 H new ATOM 229 N ASN A 16 0.307 -2.992 1.706 1.00 0.00 N ATOM 230 CA ASN A 16 0.792 -2.128 2.785 1.00 0.00 C ATOM 231 C ASN A 16 1.655 -2.916 3.759 1.00 0.00 C ATOM 232 O ASN A 16 2.739 -2.474 4.145 1.00 0.00 O ATOM 233 CB ASN A 16 -0.400 -1.512 3.528 1.00 0.00 C ATOM 234 CG ASN A 16 -0.031 -0.324 4.403 1.00 0.00 C ATOM 235 OD1 ASN A 16 0.789 -0.429 5.317 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.642 0.820 4.133 1.00 0.00 N ATOM 0 H ASN A 16 -0.703 -2.955 1.570 1.00 0.00 H new ATOM 0 HA ASN A 16 1.400 -1.335 2.349 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.147 -1.196 2.799 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.864 -2.278 4.149 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.439 1.650 4.690 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.315 0.870 3.369 1.00 0.00 H new ATOM 243 N TYR A 17 1.169 -4.090 4.135 1.00 0.00 N ATOM 244 CA TYR A 17 1.886 -4.964 5.054 1.00 0.00 C ATOM 245 C TYR A 17 3.238 -5.357 4.459 1.00 0.00 C ATOM 246 O TYR A 17 4.255 -5.380 5.157 1.00 0.00 O ATOM 247 CB TYR A 17 1.047 -6.216 5.347 1.00 0.00 C ATOM 248 CG TYR A 17 1.500 -7.000 6.562 1.00 0.00 C ATOM 249 CD1 TYR A 17 2.707 -7.692 6.568 1.00 0.00 C ATOM 250 CD2 TYR A 17 0.718 -7.043 7.709 1.00 0.00 C ATOM 251 CE1 TYR A 17 3.120 -8.399 7.680 1.00 0.00 C ATOM 252 CE2 TYR A 17 1.126 -7.749 8.824 1.00 0.00 C ATOM 253 CZ TYR A 17 2.326 -8.426 8.804 1.00 0.00 C ATOM 254 OH TYR A 17 2.738 -9.129 9.917 1.00 0.00 O ATOM 0 H TYR A 17 0.275 -4.462 3.815 1.00 0.00 H new ATOM 0 HA TYR A 17 2.060 -4.431 5.989 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.008 -5.918 5.488 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.075 -6.870 4.476 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.332 -7.676 5.687 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.224 -6.516 7.729 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.061 -8.928 7.668 1.00 0.00 H new ATOM 0 HE2 TYR A 17 0.507 -7.770 9.708 1.00 0.00 H new ATOM 0 HH TYR A 17 2.064 -9.046 10.624 1.00 0.00 H new ATOM 264 N GLN A 18 3.243 -5.654 3.166 1.00 0.00 N ATOM 265 CA GLN A 18 4.468 -6.044 2.477 1.00 0.00 C ATOM 266 C GLN A 18 5.413 -4.860 2.308 1.00 0.00 C ATOM 267 O GLN A 18 6.631 -5.011 2.437 1.00 0.00 O ATOM 268 CB GLN A 18 4.159 -6.671 1.116 1.00 0.00 C ATOM 269 CG GLN A 18 3.454 -8.011 1.215 1.00 0.00 C ATOM 270 CD GLN A 18 3.376 -8.728 -0.115 1.00 0.00 C ATOM 271 OE1 GLN A 18 2.733 -8.260 -1.055 1.00 0.00 O ATOM 272 NE2 GLN A 18 4.051 -9.860 -0.209 1.00 0.00 N ATOM 0 H GLN A 18 2.414 -5.633 2.573 1.00 0.00 H new ATOM 0 HA GLN A 18 4.964 -6.790 3.098 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.538 -5.984 0.541 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.090 -6.799 0.563 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.979 -8.641 1.933 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.446 -7.859 1.601 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.571 -10.212 0.595 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.052 -10.382 -1.085 1.00 0.00 H new ATOM 281 N LEU A 19 4.852 -3.683 2.029 1.00 0.00 N ATOM 282 CA LEU A 19 5.651 -2.476 1.851 1.00 0.00 C ATOM 283 C LEU A 19 6.410 -2.162 3.133 1.00 0.00 C ATOM 284 O LEU A 19 7.604 -1.883 3.098 1.00 0.00 O ATOM 285 CB LEU A 19 4.783 -1.271 1.464 1.00 0.00 C ATOM 286 CG LEU A 19 3.787 -1.476 0.313 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.198 -0.145 -0.109 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.428 -2.161 -0.887 1.00 0.00 C ATOM 0 H LEU A 19 3.847 -3.542 1.922 1.00 0.00 H new ATOM 0 HA LEU A 19 6.353 -2.663 1.038 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.224 -0.958 2.346 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.445 -0.447 1.198 1.00 0.00 H new ATOM 0 HG LEU A 19 2.996 -2.129 0.681 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.493 -0.302 -0.926 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.679 0.308 0.736 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.997 0.517 -0.442 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.685 -2.284 -1.675 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.252 -1.551 -1.257 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.806 -3.139 -0.589 1.00 0.00 H new ATOM 300 N GLU A 20 5.710 -2.226 4.265 1.00 0.00 N ATOM 301 CA GLU A 20 6.324 -1.959 5.566 1.00 0.00 C ATOM 302 C GLU A 20 7.473 -2.927 5.823 1.00 0.00 C ATOM 303 O GLU A 20 8.549 -2.524 6.267 1.00 0.00 O ATOM 304 CB GLU A 20 5.283 -2.062 6.686 1.00 0.00 C ATOM 305 CG GLU A 20 4.271 -0.924 6.684 1.00 0.00 C ATOM 306 CD GLU A 20 4.866 0.392 7.146 1.00 0.00 C ATOM 307 OE1 GLU A 20 5.283 0.483 8.319 1.00 0.00 O ATOM 308 OE2 GLU A 20 4.911 1.345 6.344 1.00 0.00 O ATOM 0 H GLU A 20 4.718 -2.460 4.308 1.00 0.00 H new ATOM 0 HA GLU A 20 6.720 -0.944 5.554 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.752 -3.009 6.591 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.796 -2.079 7.647 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.869 -0.803 5.678 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.434 -1.187 7.332 1.00 0.00 H new ATOM 315 N GLN A 21 7.246 -4.202 5.522 1.00 0.00 N ATOM 316 CA GLN A 21 8.272 -5.223 5.702 1.00 0.00 C ATOM 317 C GLN A 21 9.463 -4.939 4.801 1.00 0.00 C ATOM 318 O GLN A 21 10.615 -5.089 5.207 1.00 0.00 O ATOM 319 CB GLN A 21 7.722 -6.614 5.393 1.00 0.00 C ATOM 320 CG GLN A 21 6.712 -7.118 6.410 1.00 0.00 C ATOM 321 CD GLN A 21 6.239 -8.519 6.091 1.00 0.00 C ATOM 322 OE1 GLN A 21 5.639 -8.760 5.044 1.00 0.00 O ATOM 323 NE2 GLN A 21 6.510 -9.452 6.987 1.00 0.00 N ATOM 0 H GLN A 21 6.362 -4.552 5.153 1.00 0.00 H new ATOM 0 HA GLN A 21 8.590 -5.196 6.744 1.00 0.00 H new ATOM 0 HB2 GLN A 21 7.254 -6.598 4.409 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.552 -7.318 5.340 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.160 -7.104 7.404 1.00 0.00 H new ATOM 0 HG3 GLN A 21 5.856 -6.443 6.436 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.010 -9.208 7.842 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.219 -10.416 6.824 1.00 0.00 H new ATOM 332 N GLU A 22 9.173 -4.521 3.577 1.00 0.00 N ATOM 333 CA GLU A 22 10.205 -4.200 2.608 1.00 0.00 C ATOM 334 C GLU A 22 11.016 -3.005 3.099 1.00 0.00 C ATOM 335 O GLU A 22 12.248 -3.022 3.076 1.00 0.00 O ATOM 336 CB GLU A 22 9.559 -3.895 1.256 1.00 0.00 C ATOM 337 CG GLU A 22 10.518 -3.938 0.081 1.00 0.00 C ATOM 338 CD GLU A 22 11.122 -5.310 -0.131 1.00 0.00 C ATOM 339 OE1 GLU A 22 10.363 -6.300 -0.170 1.00 0.00 O ATOM 340 OE2 GLU A 22 12.352 -5.405 -0.280 1.00 0.00 O ATOM 0 H GLU A 22 8.221 -4.396 3.232 1.00 0.00 H new ATOM 0 HA GLU A 22 10.877 -5.050 2.490 1.00 0.00 H new ATOM 0 HB2 GLU A 22 8.756 -4.611 1.081 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.101 -2.907 1.300 1.00 0.00 H new ATOM 0 HG2 GLU A 22 9.991 -3.634 -0.824 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.317 -3.215 0.243 1.00 0.00 H new ATOM 347 N VAL A 23 10.307 -1.982 3.571 1.00 0.00 N ATOM 348 CA VAL A 23 10.938 -0.780 4.098 1.00 0.00 C ATOM 349 C VAL A 23 11.833 -1.120 5.284 1.00 0.00 C ATOM 350 O VAL A 23 12.989 -0.702 5.336 1.00 0.00 O ATOM 351 CB VAL A 23 9.883 0.270 4.525 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.528 1.400 5.320 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.160 0.821 3.304 1.00 0.00 C ATOM 0 H VAL A 23 9.288 -1.965 3.598 1.00 0.00 H new ATOM 0 HA VAL A 23 11.546 -0.353 3.300 1.00 0.00 H new ATOM 0 HB VAL A 23 9.154 -0.222 5.169 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.765 2.124 5.608 1.00 0.00 H new ATOM 0 HG12 VAL A 23 10.998 0.993 6.215 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.282 1.892 4.706 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.422 1.558 3.620 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.881 1.293 2.637 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.659 0.007 2.780 1.00 0.00 H new ATOM 363 N ALA A 24 11.297 -1.889 6.228 1.00 0.00 N ATOM 364 CA ALA A 24 12.051 -2.289 7.409 1.00 0.00 C ATOM 365 C ALA A 24 13.309 -3.053 7.018 1.00 0.00 C ATOM 366 O ALA A 24 14.374 -2.858 7.604 1.00 0.00 O ATOM 367 CB ALA A 24 11.197 -3.140 8.329 1.00 0.00 C ATOM 0 H ALA A 24 10.342 -2.247 6.197 1.00 0.00 H new ATOM 0 HA ALA A 24 12.344 -1.382 7.939 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.780 -3.427 9.204 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.324 -2.570 8.646 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.873 -4.036 7.799 1.00 0.00 H new ATOM 373 N GLN A 25 13.175 -3.915 6.017 1.00 0.00 N ATOM 374 CA GLN A 25 14.294 -4.712 5.528 1.00 0.00 C ATOM 375 C GLN A 25 15.391 -3.807 4.977 1.00 0.00 C ATOM 376 O GLN A 25 16.547 -3.911 5.372 1.00 0.00 O ATOM 377 CB GLN A 25 13.824 -5.667 4.430 1.00 0.00 C ATOM 378 CG GLN A 25 14.893 -6.651 3.983 1.00 0.00 C ATOM 379 CD GLN A 25 14.524 -7.377 2.702 1.00 0.00 C ATOM 380 OE1 GLN A 25 13.571 -6.831 1.958 1.00 0.00 O flip ATOM 381 NE2 GLN A 25 15.117 -8.404 2.367 1.00 0.00 N flip ATOM 0 H GLN A 25 12.297 -4.081 5.525 1.00 0.00 H new ATOM 0 HA GLN A 25 14.692 -5.290 6.362 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.958 -6.222 4.789 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.495 -5.085 3.569 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.832 -6.118 3.836 1.00 0.00 H new ATOM 0 HG3 GLN A 25 15.062 -7.382 4.774 1.00 0.00 H new ATOM 0 HE21 GLN A 25 15.844 -8.792 2.968 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.881 -8.866 1.489 1.00 0.00 H new ATOM 390 N LEU A 26 15.016 -2.922 4.062 1.00 0.00 N ATOM 391 CA LEU A 26 15.964 -2.000 3.442 1.00 0.00 C ATOM 392 C LEU A 26 16.600 -1.083 4.480 1.00 0.00 C ATOM 393 O LEU A 26 17.813 -0.888 4.472 1.00 0.00 O ATOM 394 CB LEU A 26 15.267 -1.192 2.355 1.00 0.00 C ATOM 395 CG LEU A 26 14.587 -2.037 1.275 1.00 0.00 C ATOM 396 CD1 LEU A 26 13.858 -1.149 0.278 1.00 0.00 C ATOM 397 CD2 LEU A 26 15.606 -2.919 0.565 1.00 0.00 C ATOM 0 H LEU A 26 14.057 -2.822 3.730 1.00 0.00 H new ATOM 0 HA LEU A 26 16.765 -2.582 2.986 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.520 -0.549 2.820 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.999 -0.538 1.880 1.00 0.00 H new ATOM 0 HG LEU A 26 13.852 -2.682 1.757 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.382 -1.769 -0.481 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.099 -0.565 0.798 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.571 -0.476 -0.198 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.104 -3.512 -0.199 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.366 -2.293 0.097 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.078 -3.584 1.288 1.00 0.00 H new ATOM 409 N GLU A 27 15.782 -0.550 5.384 1.00 0.00 N ATOM 410 CA GLU A 27 16.271 0.322 6.453 1.00 0.00 C ATOM 411 C GLU A 27 17.312 -0.410 7.292 1.00 0.00 C ATOM 412 O GLU A 27 18.320 0.163 7.703 1.00 0.00 O ATOM 413 CB GLU A 27 15.113 0.756 7.355 1.00 0.00 C ATOM 414 CG GLU A 27 14.345 1.963 6.846 1.00 0.00 C ATOM 415 CD GLU A 27 15.057 3.263 7.149 1.00 0.00 C ATOM 416 OE1 GLU A 27 15.344 3.522 8.336 1.00 0.00 O ATOM 417 OE2 GLU A 27 15.326 4.037 6.210 1.00 0.00 O ATOM 0 H GLU A 27 14.774 -0.706 5.399 1.00 0.00 H new ATOM 0 HA GLU A 27 16.724 1.203 5.998 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.422 -0.079 7.467 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.505 0.981 8.347 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.201 1.872 5.769 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.354 1.979 7.300 1.00 0.00 H new ATOM 483 N GLU B 1 -19.315 0.693 6.495 1.00 0.00 N ATOM 484 CA GLU B 1 -19.930 1.741 5.699 1.00 0.00 C ATOM 485 C GLU B 1 -19.204 1.890 4.367 1.00 0.00 C ATOM 486 O GLU B 1 -17.976 1.928 4.322 1.00 0.00 O ATOM 487 CB GLU B 1 -19.923 3.066 6.469 1.00 0.00 C ATOM 488 CG GLU B 1 -20.494 4.252 5.700 1.00 0.00 C ATOM 489 CD GLU B 1 -21.940 4.061 5.290 1.00 0.00 C ATOM 490 OE1 GLU B 1 -22.220 3.182 4.450 1.00 0.00 O ATOM 491 OE2 GLU B 1 -22.807 4.795 5.806 1.00 0.00 O ATOM 0 H1 GLU B 1 -19.280 0.989 7.491 1.00 0.00 H new ATOM 0 H2 GLU B 1 -19.875 -0.179 6.413 1.00 0.00 H new ATOM 0 H3 GLU B 1 -18.349 0.518 6.152 1.00 0.00 H new ATOM 0 HA GLU B 1 -20.965 1.465 5.497 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -20.493 2.939 7.389 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -18.898 3.297 6.758 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -20.414 5.148 6.316 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -19.890 4.423 4.809 1.00 0.00 H new ATOM 498 N VAL B 2 -19.977 1.976 3.294 1.00 0.00 N ATOM 499 CA VAL B 2 -19.433 2.128 1.947 1.00 0.00 C ATOM 500 C VAL B 2 -18.529 3.356 1.868 1.00 0.00 C ATOM 501 O VAL B 2 -17.359 3.251 1.501 1.00 0.00 O ATOM 502 CB VAL B 2 -20.564 2.242 0.897 1.00 0.00 C ATOM 503 CG1 VAL B 2 -20.015 2.619 -0.472 1.00 0.00 C ATOM 504 CG2 VAL B 2 -21.341 0.939 0.806 1.00 0.00 C ATOM 0 H VAL B 2 -20.996 1.943 3.329 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.845 1.237 1.726 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.237 3.035 1.223 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.836 2.691 -1.186 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.505 3.580 -0.407 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -19.311 1.856 -0.804 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -22.132 1.038 0.063 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.667 0.133 0.514 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.782 0.710 1.776 1.00 0.00 H new ATOM 514 N GLN B 3 -19.071 4.513 2.231 1.00 0.00 N ATOM 515 CA GLN B 3 -18.313 5.759 2.216 1.00 0.00 C ATOM 516 C GLN B 3 -17.070 5.642 3.095 1.00 0.00 C ATOM 517 O GLN B 3 -15.986 6.111 2.734 1.00 0.00 O ATOM 518 CB GLN B 3 -19.195 6.902 2.709 1.00 0.00 C ATOM 519 CG GLN B 3 -18.498 8.251 2.730 1.00 0.00 C ATOM 520 CD GLN B 3 -19.331 9.333 3.389 1.00 0.00 C ATOM 521 OE1 GLN B 3 -20.541 8.989 3.801 1.00 0.00 O flip ATOM 522 NE2 GLN B 3 -18.887 10.471 3.532 1.00 0.00 N flip ATOM 0 H GLN B 3 -20.038 4.614 2.541 1.00 0.00 H new ATOM 0 HA GLN B 3 -17.994 5.963 1.194 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -20.076 6.969 2.071 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -19.546 6.670 3.714 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -17.550 8.156 3.259 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -18.265 8.550 1.708 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -17.949 10.698 3.201 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -19.457 11.188 3.981 1.00 0.00 H new ATOM 531 N ALA B 4 -17.242 4.998 4.243 1.00 0.00 N ATOM 532 CA ALA B 4 -16.156 4.789 5.191 1.00 0.00 C ATOM 533 C ALA B 4 -15.032 3.970 4.568 1.00 0.00 C ATOM 534 O ALA B 4 -13.857 4.316 4.686 1.00 0.00 O ATOM 535 CB ALA B 4 -16.682 4.093 6.434 1.00 0.00 C ATOM 0 H ALA B 4 -18.136 4.607 4.542 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.751 5.763 5.466 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -15.865 3.940 7.139 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -17.451 4.710 6.899 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -17.109 3.129 6.158 1.00 0.00 H new ATOM 541 N LEU B 5 -15.402 2.881 3.905 1.00 0.00 N ATOM 542 CA LEU B 5 -14.427 2.009 3.265 1.00 0.00 C ATOM 543 C LEU B 5 -13.710 2.723 2.132 1.00 0.00 C ATOM 544 O LEU B 5 -12.535 2.469 1.885 1.00 0.00 O ATOM 545 CB LEU B 5 -15.097 0.737 2.750 1.00 0.00 C ATOM 546 CG LEU B 5 -15.647 -0.185 3.836 1.00 0.00 C ATOM 547 CD1 LEU B 5 -16.329 -1.391 3.216 1.00 0.00 C ATOM 548 CD2 LEU B 5 -14.534 -0.634 4.768 1.00 0.00 C ATOM 0 H LEU B 5 -16.371 2.581 3.797 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.685 1.734 4.015 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.913 1.018 2.084 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.375 0.180 2.152 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.383 0.372 4.416 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.715 -2.037 4.005 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -17.153 -1.058 2.584 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.610 -1.945 2.613 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -14.945 -1.290 5.535 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.777 -1.172 4.198 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -14.081 0.238 5.240 1.00 0.00 H new ATOM 560 N LYS B 6 -14.409 3.630 1.457 1.00 0.00 N ATOM 561 CA LYS B 6 -13.807 4.380 0.365 1.00 0.00 C ATOM 562 C LYS B 6 -12.680 5.249 0.899 1.00 0.00 C ATOM 563 O LYS B 6 -11.604 5.316 0.309 1.00 0.00 O ATOM 564 CB LYS B 6 -14.860 5.235 -0.341 1.00 0.00 C ATOM 565 CG LYS B 6 -15.971 4.414 -0.975 1.00 0.00 C ATOM 566 CD LYS B 6 -17.020 5.285 -1.649 1.00 0.00 C ATOM 567 CE LYS B 6 -16.485 5.929 -2.915 1.00 0.00 C ATOM 568 NZ LYS B 6 -17.556 6.620 -3.678 1.00 0.00 N ATOM 0 H LYS B 6 -15.384 3.861 1.646 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.397 3.680 -0.363 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.295 5.930 0.377 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.375 5.834 -1.111 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.542 3.732 -1.709 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.448 3.801 -0.211 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -17.895 4.681 -1.890 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.349 6.060 -0.957 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -15.704 6.644 -2.657 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -16.025 5.167 -3.544 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -17.151 7.047 -4.536 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -18.289 5.933 -3.946 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -17.978 7.364 -3.087 1.00 0.00 H new ATOM 582 N LYS B 7 -12.923 5.883 2.039 1.00 0.00 N ATOM 583 CA LYS B 7 -11.912 6.717 2.672 1.00 0.00 C ATOM 584 C LYS B 7 -10.781 5.847 3.205 1.00 0.00 C ATOM 585 O LYS B 7 -9.618 6.251 3.189 1.00 0.00 O ATOM 586 CB LYS B 7 -12.520 7.568 3.786 1.00 0.00 C ATOM 587 CG LYS B 7 -13.005 8.928 3.310 1.00 0.00 C ATOM 588 CD LYS B 7 -14.085 8.809 2.247 1.00 0.00 C ATOM 589 CE LYS B 7 -14.331 10.145 1.565 1.00 0.00 C ATOM 590 NZ LYS B 7 -15.387 10.054 0.526 1.00 0.00 N ATOM 0 H LYS B 7 -13.809 5.835 2.542 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.506 7.399 1.925 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -13.356 7.028 4.231 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.778 7.710 4.571 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -13.393 9.492 4.159 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -12.163 9.493 2.910 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -13.789 8.067 1.505 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -15.010 8.454 2.702 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -14.620 10.885 2.311 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -13.405 10.496 1.110 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -15.523 10.987 0.086 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -15.101 9.367 -0.201 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -16.278 9.744 0.963 1.00 0.00 H new ATOM 604 N ARG B 8 -11.127 4.629 3.626 1.00 0.00 N ATOM 605 CA ARG B 8 -10.143 3.668 4.108 1.00 0.00 C ATOM 606 C ARG B 8 -9.209 3.314 2.959 1.00 0.00 C ATOM 607 O ARG B 8 -7.988 3.315 3.107 1.00 0.00 O ATOM 608 CB ARG B 8 -10.837 2.408 4.630 1.00 0.00 C ATOM 609 CG ARG B 8 -9.884 1.309 5.065 1.00 0.00 C ATOM 610 CD ARG B 8 -9.745 1.240 6.575 1.00 0.00 C ATOM 611 NE ARG B 8 -9.003 0.049 6.985 1.00 0.00 N ATOM 612 CZ ARG B 8 -7.674 -0.058 6.956 1.00 0.00 C ATOM 613 NH1 ARG B 8 -6.915 1.008 6.721 1.00 0.00 N ATOM 614 NH2 ARG B 8 -7.101 -1.231 7.191 1.00 0.00 N ATOM 0 H ARG B 8 -12.088 4.287 3.641 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.575 4.105 4.929 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.471 2.679 5.474 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.492 2.018 3.851 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -10.241 0.350 4.690 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -8.905 1.481 4.618 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -9.234 2.132 6.937 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -10.734 1.231 7.034 1.00 0.00 H new ATOM 0 HE ARG B 8 -9.538 -0.754 7.316 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.348 1.917 6.561 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -5.899 0.916 6.701 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -7.677 -2.048 7.393 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -6.085 -1.316 7.169 1.00 0.00 H new ATOM 628 N VAL B 9 -9.808 3.043 1.801 1.00 0.00 N ATOM 629 CA VAL B 9 -9.062 2.715 0.592 1.00 0.00 C ATOM 630 C VAL B 9 -8.116 3.858 0.233 1.00 0.00 C ATOM 631 O VAL B 9 -6.933 3.642 -0.039 1.00 0.00 O ATOM 632 CB VAL B 9 -10.011 2.449 -0.601 1.00 0.00 C ATOM 633 CG1 VAL B 9 -9.234 2.306 -1.899 1.00 0.00 C ATOM 634 CG2 VAL B 9 -10.853 1.209 -0.356 1.00 0.00 C ATOM 0 H VAL B 9 -10.820 3.045 1.676 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.491 1.808 0.792 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.675 3.309 -0.692 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -9.927 2.120 -2.719 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -8.679 3.224 -2.094 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.537 1.472 -1.816 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.512 1.043 -1.208 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.200 0.345 -0.228 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.452 1.348 0.544 1.00 0.00 H new ATOM 644 N GLN B 10 -8.655 5.072 0.248 1.00 0.00 N ATOM 645 CA GLN B 10 -7.889 6.272 -0.065 1.00 0.00 C ATOM 646 C GLN B 10 -6.731 6.456 0.910 1.00 0.00 C ATOM 647 O GLN B 10 -5.612 6.765 0.502 1.00 0.00 O ATOM 648 CB GLN B 10 -8.806 7.494 -0.033 1.00 0.00 C ATOM 649 CG GLN B 10 -9.846 7.494 -1.136 1.00 0.00 C ATOM 650 CD GLN B 10 -9.222 7.507 -2.515 1.00 0.00 C ATOM 651 OE1 GLN B 10 -8.467 8.418 -2.857 1.00 0.00 O ATOM 652 NE2 GLN B 10 -9.532 6.501 -3.315 1.00 0.00 N ATOM 0 H GLN B 10 -9.633 5.251 0.477 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.470 6.161 -1.065 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -9.311 7.535 0.932 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -8.200 8.396 -0.115 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.480 6.613 -1.035 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.491 8.365 -1.024 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -10.162 5.767 -2.991 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -9.141 6.459 -4.256 1.00 0.00 H new ATOM 661 N ALA B 11 -6.999 6.243 2.196 1.00 0.00 N ATOM 662 CA ALA B 11 -5.971 6.373 3.220 1.00 0.00 C ATOM 663 C ALA B 11 -4.875 5.344 2.990 1.00 0.00 C ATOM 664 O ALA B 11 -3.684 5.648 3.103 1.00 0.00 O ATOM 665 CB ALA B 11 -6.572 6.208 4.608 1.00 0.00 C ATOM 0 H ALA B 11 -7.918 5.980 2.551 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.537 7.371 3.154 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.788 6.309 5.358 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.330 6.975 4.770 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -7.030 5.222 4.691 1.00 0.00 H new ATOM 671 N LEU B 12 -5.285 4.131 2.648 1.00 0.00 N ATOM 672 CA LEU B 12 -4.344 3.060 2.380 1.00 0.00 C ATOM 673 C LEU B 12 -3.503 3.395 1.164 1.00 0.00 C ATOM 674 O LEU B 12 -2.290 3.378 1.239 1.00 0.00 O ATOM 675 CB LEU B 12 -5.066 1.734 2.158 1.00 0.00 C ATOM 676 CG LEU B 12 -5.579 1.058 3.425 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.650 0.030 3.095 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.423 0.388 4.146 1.00 0.00 C ATOM 0 H LEU B 12 -6.265 3.866 2.550 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.697 2.957 3.251 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.909 1.905 1.489 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.388 1.049 1.648 1.00 0.00 H new ATOM 0 HG LEU B 12 -6.022 1.817 4.070 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -7.000 -0.439 4.015 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.486 0.522 2.597 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.233 -0.731 2.436 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.790 -0.095 5.052 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.971 -0.359 3.494 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.677 1.137 4.411 1.00 0.00 H new ATOM 690 N LYS B 13 -4.157 3.717 0.054 1.00 0.00 N ATOM 691 CA LYS B 13 -3.452 4.067 -1.182 1.00 0.00 C ATOM 692 C LYS B 13 -2.476 5.215 -0.959 1.00 0.00 C ATOM 693 O LYS B 13 -1.382 5.218 -1.515 1.00 0.00 O ATOM 694 CB LYS B 13 -4.440 4.422 -2.296 1.00 0.00 C ATOM 695 CG LYS B 13 -4.785 3.245 -3.199 1.00 0.00 C ATOM 696 CD LYS B 13 -5.392 2.087 -2.419 1.00 0.00 C ATOM 697 CE LYS B 13 -5.532 0.834 -3.275 1.00 0.00 C ATOM 698 NZ LYS B 13 -6.417 1.037 -4.455 1.00 0.00 N ATOM 0 H LYS B 13 -5.174 3.744 -0.020 1.00 0.00 H new ATOM 0 HA LYS B 13 -2.882 3.191 -1.490 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -5.356 4.808 -1.849 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -4.019 5.224 -2.902 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.485 3.571 -3.968 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -3.885 2.905 -3.711 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.768 1.867 -1.553 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -6.372 2.379 -2.040 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -4.545 0.521 -3.616 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -5.930 0.024 -2.663 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -6.996 0.186 -4.605 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -7.038 1.854 -4.286 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -5.835 1.213 -5.299 1.00 0.00 H new ATOM 712 N ALA B 14 -2.869 6.176 -0.133 1.00 0.00 N ATOM 713 CA ALA B 14 -2.005 7.313 0.171 1.00 0.00 C ATOM 714 C ALA B 14 -0.765 6.849 0.926 1.00 0.00 C ATOM 715 O ALA B 14 0.357 7.260 0.617 1.00 0.00 O ATOM 716 CB ALA B 14 -2.757 8.358 0.977 1.00 0.00 C ATOM 0 H ALA B 14 -3.774 6.193 0.337 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.691 7.767 -0.769 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.095 9.197 1.193 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.615 8.711 0.405 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -3.101 7.917 1.913 1.00 0.00 H new ATOM 722 N ARG B 15 -0.976 5.975 1.901 1.00 0.00 N ATOM 723 CA ARG B 15 0.118 5.426 2.695 1.00 0.00 C ATOM 724 C ARG B 15 0.947 4.471 1.837 1.00 0.00 C ATOM 725 O ARG B 15 2.177 4.480 1.879 1.00 0.00 O ATOM 726 CB ARG B 15 -0.439 4.690 3.920 1.00 0.00 C ATOM 727 CG ARG B 15 0.611 3.929 4.718 1.00 0.00 C ATOM 728 CD ARG B 15 1.602 4.860 5.400 1.00 0.00 C ATOM 729 NE ARG B 15 2.719 4.126 5.989 1.00 0.00 N ATOM 730 CZ ARG B 15 3.672 4.686 6.733 1.00 0.00 C ATOM 731 NH1 ARG B 15 3.608 5.981 7.030 1.00 0.00 N ATOM 732 NH2 ARG B 15 4.686 3.950 7.178 1.00 0.00 N ATOM 0 H ARG B 15 -1.899 5.629 2.163 1.00 0.00 H new ATOM 0 HA ARG B 15 0.756 6.240 3.038 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -0.924 5.413 4.575 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -1.208 3.991 3.592 1.00 0.00 H new ATOM 0 HG2 ARG B 15 0.117 3.313 5.470 1.00 0.00 H new ATOM 0 HG3 ARG B 15 1.149 3.252 4.054 1.00 0.00 H new ATOM 0 HD2 ARG B 15 1.982 5.580 4.675 1.00 0.00 H new ATOM 0 HD3 ARG B 15 1.091 5.429 6.177 1.00 0.00 H new ATOM 0 HE ARG B 15 2.773 3.122 5.820 1.00 0.00 H new ATOM 0 HH11 ARG B 15 2.830 6.545 6.688 1.00 0.00 H new ATOM 0 HH12 ARG B 15 4.337 6.410 7.600 1.00 0.00 H new ATOM 0 HH21 ARG B 15 4.734 2.957 6.950 1.00 0.00 H new ATOM 0 HH22 ARG B 15 5.416 4.378 7.748 1.00 0.00 H new ATOM 746 N ASN B 16 0.246 3.667 1.051 1.00 0.00 N ATOM 747 CA ASN B 16 0.857 2.702 0.156 1.00 0.00 C ATOM 748 C ASN B 16 1.731 3.413 -0.865 1.00 0.00 C ATOM 749 O ASN B 16 2.787 2.918 -1.241 1.00 0.00 O ATOM 750 CB ASN B 16 -0.231 1.895 -0.561 1.00 0.00 C ATOM 751 CG ASN B 16 -0.740 0.717 0.256 1.00 0.00 C ATOM 752 OD1 ASN B 16 -1.195 0.873 1.387 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.687 -0.471 -0.323 1.00 0.00 N ATOM 0 H ASN B 16 -0.773 3.668 1.018 1.00 0.00 H new ATOM 0 HA ASN B 16 1.479 2.024 0.740 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.067 2.554 -0.797 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.163 1.528 -1.509 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.030 -1.295 0.171 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.303 -0.563 -1.263 1.00 0.00 H new ATOM 760 N TYR B 17 1.280 4.582 -1.298 1.00 0.00 N ATOM 761 CA TYR B 17 2.016 5.378 -2.269 1.00 0.00 C ATOM 762 C TYR B 17 3.352 5.810 -1.677 1.00 0.00 C ATOM 763 O TYR B 17 4.404 5.630 -2.291 1.00 0.00 O ATOM 764 CB TYR B 17 1.201 6.609 -2.673 1.00 0.00 C ATOM 765 CG TYR B 17 1.741 7.330 -3.886 1.00 0.00 C ATOM 766 CD1 TYR B 17 1.789 6.704 -5.126 1.00 0.00 C ATOM 767 CD2 TYR B 17 2.196 8.636 -3.794 1.00 0.00 C ATOM 768 CE1 TYR B 17 2.284 7.358 -6.236 1.00 0.00 C ATOM 769 CE2 TYR B 17 2.692 9.299 -4.901 1.00 0.00 C ATOM 770 CZ TYR B 17 2.730 8.657 -6.118 1.00 0.00 C ATOM 771 OH TYR B 17 3.224 9.314 -7.220 1.00 0.00 O ATOM 0 H TYR B 17 0.403 5.002 -0.990 1.00 0.00 H new ATOM 0 HA TYR B 17 2.197 4.772 -3.157 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.174 6.303 -2.872 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.170 7.304 -1.834 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.433 5.689 -5.223 1.00 0.00 H new ATOM 0 HD2 TYR B 17 2.162 9.144 -2.842 1.00 0.00 H new ATOM 0 HE1 TYR B 17 2.322 6.855 -7.191 1.00 0.00 H new ATOM 0 HE2 TYR B 17 3.048 10.315 -4.811 1.00 0.00 H new ATOM 0 HH TYR B 17 3.495 10.221 -6.966 1.00 0.00 H new ATOM 781 N ALA B 18 3.298 6.365 -0.470 1.00 0.00 N ATOM 782 CA ALA B 18 4.504 6.812 0.222 1.00 0.00 C ATOM 783 C ALA B 18 5.433 5.639 0.506 1.00 0.00 C ATOM 784 O ALA B 18 6.641 5.738 0.317 1.00 0.00 O ATOM 785 CB ALA B 18 4.159 7.521 1.519 1.00 0.00 C ATOM 0 H ALA B 18 2.433 6.516 0.049 1.00 0.00 H new ATOM 0 HA ALA B 18 5.016 7.516 -0.434 1.00 0.00 H new ATOM 0 HB1 ALA B 18 5.076 7.843 2.013 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.538 8.391 1.304 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.615 6.839 2.173 1.00 0.00 H new ATOM 791 N ALA B 19 4.860 4.529 0.954 1.00 0.00 N ATOM 792 CA ALA B 19 5.638 3.338 1.260 1.00 0.00 C ATOM 793 C ALA B 19 6.243 2.747 -0.011 1.00 0.00 C ATOM 794 O ALA B 19 7.374 2.273 -0.005 1.00 0.00 O ATOM 795 CB ALA B 19 4.776 2.309 1.979 1.00 0.00 C ATOM 0 H ALA B 19 3.857 4.430 1.113 1.00 0.00 H new ATOM 0 HA ALA B 19 6.456 3.622 1.922 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.374 1.425 2.200 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.400 2.735 2.909 1.00 0.00 H new ATOM 0 HB3 ALA B 19 3.936 2.030 1.343 1.00 0.00 H new ATOM 801 N LYS B 20 5.487 2.793 -1.100 1.00 0.00 N ATOM 802 CA LYS B 20 5.942 2.274 -2.382 1.00 0.00 C ATOM 803 C LYS B 20 7.189 3.010 -2.846 1.00 0.00 C ATOM 804 O LYS B 20 8.209 2.392 -3.158 1.00 0.00 O ATOM 805 CB LYS B 20 4.839 2.431 -3.419 1.00 0.00 C ATOM 806 CG LYS B 20 4.513 1.155 -4.161 1.00 0.00 C ATOM 807 CD LYS B 20 3.202 1.292 -4.900 1.00 0.00 C ATOM 808 CE LYS B 20 2.829 0.003 -5.612 1.00 0.00 C ATOM 809 NZ LYS B 20 3.711 -0.270 -6.781 1.00 0.00 N ATOM 0 H LYS B 20 4.547 3.189 -1.120 1.00 0.00 H new ATOM 0 HA LYS B 20 6.185 1.218 -2.263 1.00 0.00 H new ATOM 0 HB2 LYS B 20 3.938 2.793 -2.925 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.136 3.193 -4.139 1.00 0.00 H new ATOM 0 HG2 LYS B 20 5.312 0.923 -4.866 1.00 0.00 H new ATOM 0 HG3 LYS B 20 4.456 0.323 -3.459 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.413 1.563 -4.198 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.275 2.102 -5.626 1.00 0.00 H new ATOM 0 HE2 LYS B 20 2.891 -0.829 -4.910 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.793 0.061 -5.946 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 3.378 -1.122 -7.276 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 3.685 0.541 -7.432 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 4.686 -0.420 -6.453 1.00 0.00 H new ATOM 823 N GLN B 21 7.106 4.335 -2.878 1.00 0.00 N ATOM 824 CA GLN B 21 8.236 5.146 -3.293 1.00 0.00 C ATOM 825 C GLN B 21 9.339 5.061 -2.248 1.00 0.00 C ATOM 826 O GLN B 21 10.517 5.183 -2.571 1.00 0.00 O ATOM 827 CB GLN B 21 7.808 6.591 -3.550 1.00 0.00 C ATOM 828 CG GLN B 21 7.221 7.300 -2.344 1.00 0.00 C ATOM 829 CD GLN B 21 6.333 8.460 -2.741 1.00 0.00 C ATOM 830 OE1 GLN B 21 5.706 8.357 -3.904 1.00 0.00 O flip ATOM 831 NE2 GLN B 21 6.168 9.416 -1.987 1.00 0.00 N flip ATOM 0 H GLN B 21 6.272 4.864 -2.623 1.00 0.00 H new ATOM 0 HA GLN B 21 8.626 4.759 -4.234 1.00 0.00 H new ATOM 0 HB2 GLN B 21 8.672 7.155 -3.902 1.00 0.00 H new ATOM 0 HB3 GLN B 21 7.072 6.601 -4.354 1.00 0.00 H new ATOM 0 HG2 GLN B 21 6.645 6.589 -1.751 1.00 0.00 H new ATOM 0 HG3 GLN B 21 8.029 7.663 -1.709 1.00 0.00 H new ATOM 0 HE21 GLN B 21 6.670 9.458 -1.100 1.00 0.00 H new ATOM 0 HE22 GLN B 21 5.529 10.167 -2.248 1.00 0.00 H new ATOM 840 N LYS B 22 8.946 4.793 -1.002 1.00 0.00 N ATOM 841 CA LYS B 22 9.900 4.628 0.083 1.00 0.00 C ATOM 842 C LYS B 22 10.771 3.416 -0.212 1.00 0.00 C ATOM 843 O LYS B 22 11.991 3.469 -0.099 1.00 0.00 O ATOM 844 CB LYS B 22 9.185 4.416 1.420 1.00 0.00 C ATOM 845 CG LYS B 22 9.360 5.550 2.417 1.00 0.00 C ATOM 846 CD LYS B 22 8.990 5.092 3.820 1.00 0.00 C ATOM 847 CE LYS B 22 9.674 5.926 4.891 1.00 0.00 C ATOM 848 NZ LYS B 22 9.196 7.331 4.909 1.00 0.00 N ATOM 0 H LYS B 22 7.970 4.686 -0.724 1.00 0.00 H new ATOM 0 HA LYS B 22 10.505 5.531 0.156 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.121 4.278 1.230 1.00 0.00 H new ATOM 0 HB3 LYS B 22 9.551 3.494 1.871 1.00 0.00 H new ATOM 0 HG2 LYS B 22 10.393 5.898 2.403 1.00 0.00 H new ATOM 0 HG3 LYS B 22 8.735 6.395 2.128 1.00 0.00 H new ATOM 0 HD2 LYS B 22 7.909 5.153 3.948 1.00 0.00 H new ATOM 0 HD3 LYS B 22 9.267 4.045 3.944 1.00 0.00 H new ATOM 0 HE2 LYS B 22 9.498 5.473 5.867 1.00 0.00 H new ATOM 0 HE3 LYS B 22 10.751 5.914 4.723 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 9.693 7.857 5.656 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 9.387 7.774 3.988 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 8.173 7.347 5.096 1.00 0.00 H new ATOM 862 N VAL B 23 10.120 2.329 -0.617 1.00 0.00 N ATOM 863 CA VAL B 23 10.803 1.091 -0.962 1.00 0.00 C ATOM 864 C VAL B 23 11.837 1.339 -2.061 1.00 0.00 C ATOM 865 O VAL B 23 12.989 0.914 -1.960 1.00 0.00 O ATOM 866 CB VAL B 23 9.792 0.021 -1.449 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.515 -1.207 -1.979 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.829 -0.372 -0.335 1.00 0.00 C ATOM 0 H VAL B 23 9.106 2.284 -0.714 1.00 0.00 H new ATOM 0 HA VAL B 23 11.305 0.727 -0.065 1.00 0.00 H new ATOM 0 HB VAL B 23 9.213 0.459 -2.262 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.784 -1.943 -2.314 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.152 -0.921 -2.816 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.127 -1.639 -1.187 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.132 -1.124 -0.705 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.391 -0.781 0.505 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.274 0.507 -0.007 1.00 0.00 H new ATOM 878 N GLN B 24 11.417 2.028 -3.112 1.00 0.00 N ATOM 879 CA GLN B 24 12.301 2.321 -4.229 1.00 0.00 C ATOM 880 C GLN B 24 13.389 3.317 -3.830 1.00 0.00 C ATOM 881 O GLN B 24 14.519 3.235 -4.311 1.00 0.00 O ATOM 882 CB GLN B 24 11.492 2.836 -5.419 1.00 0.00 C ATOM 883 CG GLN B 24 10.391 1.877 -5.856 1.00 0.00 C ATOM 884 CD GLN B 24 9.672 2.339 -7.105 1.00 0.00 C ATOM 885 OE1 GLN B 24 9.187 3.467 -7.174 1.00 0.00 O ATOM 886 NE2 GLN B 24 9.585 1.467 -8.098 1.00 0.00 N ATOM 0 H GLN B 24 10.470 2.394 -3.214 1.00 0.00 H new ATOM 0 HA GLN B 24 12.800 1.397 -4.523 1.00 0.00 H new ATOM 0 HB2 GLN B 24 11.047 3.796 -5.159 1.00 0.00 H new ATOM 0 HB3 GLN B 24 12.165 3.013 -6.258 1.00 0.00 H new ATOM 0 HG2 GLN B 24 10.823 0.892 -6.034 1.00 0.00 H new ATOM 0 HG3 GLN B 24 9.669 1.767 -5.047 1.00 0.00 H new ATOM 0 HE21 GLN B 24 10.001 0.541 -8.001 1.00 0.00 H new ATOM 0 HE22 GLN B 24 9.102 1.722 -8.960 1.00 0.00 H new ATOM 895 N ALA B 25 13.053 4.240 -2.938 1.00 0.00 N ATOM 896 CA ALA B 25 14.015 5.228 -2.463 1.00 0.00 C ATOM 897 C ALA B 25 15.073 4.543 -1.613 1.00 0.00 C ATOM 898 O ALA B 25 16.270 4.802 -1.756 1.00 0.00 O ATOM 899 CB ALA B 25 13.318 6.323 -1.670 1.00 0.00 C ATOM 0 H ALA B 25 12.123 4.326 -2.529 1.00 0.00 H new ATOM 0 HA ALA B 25 14.496 5.693 -3.323 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.055 7.048 -1.326 1.00 0.00 H new ATOM 0 HB2 ALA B 25 12.586 6.823 -2.305 1.00 0.00 H new ATOM 0 HB3 ALA B 25 12.812 5.884 -0.810 1.00 0.00 H new ATOM 905 N LEU B 26 14.621 3.649 -0.743 1.00 0.00 N ATOM 906 CA LEU B 26 15.519 2.901 0.123 1.00 0.00 C ATOM 907 C LEU B 26 16.423 2.000 -0.705 1.00 0.00 C ATOM 908 O LEU B 26 17.622 1.931 -0.460 1.00 0.00 O ATOM 909 CB LEU B 26 14.730 2.062 1.133 1.00 0.00 C ATOM 910 CG LEU B 26 13.911 2.853 2.148 1.00 0.00 C ATOM 911 CD1 LEU B 26 13.091 1.908 3.007 1.00 0.00 C ATOM 912 CD2 LEU B 26 14.822 3.703 3.013 1.00 0.00 C ATOM 0 H LEU B 26 13.634 3.425 -0.619 1.00 0.00 H new ATOM 0 HA LEU B 26 16.133 3.615 0.671 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.057 1.403 0.584 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.429 1.425 1.674 1.00 0.00 H new ATOM 0 HG LEU B 26 13.231 3.515 1.612 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.510 2.483 3.728 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.416 1.333 2.373 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.757 1.228 3.538 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.223 4.262 3.732 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.522 3.060 3.546 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.376 4.399 2.383 1.00 0.00 H new ATOM 924 N ARG B 27 15.846 1.325 -1.699 1.00 0.00 N ATOM 925 CA ARG B 27 16.614 0.446 -2.571 1.00 0.00 C ATOM 926 C ARG B 27 17.615 1.242 -3.401 1.00 0.00 C ATOM 927 O ARG B 27 18.628 0.714 -3.855 1.00 0.00 O ATOM 928 CB ARG B 27 15.677 -0.355 -3.466 1.00 0.00 C ATOM 929 CG ARG B 27 15.158 -1.611 -2.791 1.00 0.00 C ATOM 930 CD ARG B 27 13.886 -2.134 -3.436 1.00 0.00 C ATOM 931 NE ARG B 27 13.504 -3.436 -2.881 1.00 0.00 N ATOM 932 CZ ARG B 27 14.156 -4.576 -3.136 1.00 0.00 C ATOM 933 NH1 ARG B 27 15.089 -4.617 -4.080 1.00 0.00 N ATOM 934 NH2 ARG B 27 13.853 -5.682 -2.467 1.00 0.00 N ATOM 0 H ARG B 27 14.851 1.372 -1.918 1.00 0.00 H new ATOM 0 HA ARG B 27 17.178 -0.251 -1.951 1.00 0.00 H new ATOM 0 HB2 ARG B 27 14.834 0.272 -3.757 1.00 0.00 H new ATOM 0 HB3 ARG B 27 16.201 -0.629 -4.382 1.00 0.00 H new ATOM 0 HG2 ARG B 27 15.926 -2.384 -2.829 1.00 0.00 H new ATOM 0 HG3 ARG B 27 14.968 -1.402 -1.738 1.00 0.00 H new ATOM 0 HD2 ARG B 27 13.077 -1.419 -3.282 1.00 0.00 H new ATOM 0 HD3 ARG B 27 14.032 -2.224 -4.512 1.00 0.00 H new ATOM 0 HE ARG B 27 12.693 -3.475 -2.264 1.00 0.00 H new ATOM 0 HH11 ARG B 27 15.311 -3.777 -4.614 1.00 0.00 H new ATOM 0 HH12 ARG B 27 15.583 -5.488 -4.271 1.00 0.00 H new ATOM 0 HH21 ARG B 27 13.121 -5.664 -1.756 1.00 0.00 H new ATOM 0 HH22 ARG B 27 14.352 -6.550 -2.664 1.00 0.00 H new ATOM 948 N HIS B 28 17.336 2.522 -3.575 1.00 0.00 N ATOM 949 CA HIS B 28 18.224 3.397 -4.318 1.00 0.00 C ATOM 950 C HIS B 28 19.421 3.752 -3.443 1.00 0.00 C ATOM 951 O HIS B 28 20.574 3.683 -3.878 1.00 0.00 O ATOM 952 CB HIS B 28 17.486 4.669 -4.739 1.00 0.00 C ATOM 953 CG HIS B 28 18.311 5.619 -5.560 1.00 0.00 C ATOM 954 ND1 HIS B 28 18.779 5.342 -6.826 1.00 0.00 N ATOM 955 CD2 HIS B 28 18.762 6.864 -5.260 1.00 0.00 C ATOM 956 CE1 HIS B 28 19.484 6.401 -7.246 1.00 0.00 C ATOM 957 NE2 HIS B 28 19.504 7.353 -6.330 1.00 0.00 N ATOM 0 H HIS B 28 16.500 2.979 -3.211 1.00 0.00 H new ATOM 0 HA HIS B 28 18.567 2.885 -5.217 1.00 0.00 H new ATOM 0 HB2 HIS B 28 16.600 4.389 -5.309 1.00 0.00 H new ATOM 0 HB3 HIS B 28 17.139 5.187 -3.845 1.00 0.00 H new ATOM 0 HD2 HIS B 28 18.574 7.391 -4.336 1.00 0.00 H new ATOM 0 HE1 HIS B 28 19.972 6.468 -8.207 1.00 0.00 H new ATOM 0 HE2 HIS B 28 19.968 8.259 -6.394 1.00 0.00 H new ATOM 965 N LYS B 29 19.129 4.129 -2.204 1.00 0.00 N ATOM 966 CA LYS B 29 20.157 4.506 -1.241 1.00 0.00 C ATOM 967 C LYS B 29 20.951 3.294 -0.765 1.00 0.00 C ATOM 968 O LYS B 29 22.183 3.312 -0.746 1.00 0.00 O ATOM 969 CB LYS B 29 19.513 5.196 -0.034 1.00 0.00 C ATOM 970 CG LYS B 29 20.517 5.666 1.005 1.00 0.00 C ATOM 971 CD LYS B 29 19.821 6.249 2.222 1.00 0.00 C ATOM 972 CE LYS B 29 20.820 6.618 3.306 1.00 0.00 C ATOM 973 NZ LYS B 29 21.760 7.680 2.859 1.00 0.00 N ATOM 0 H LYS B 29 18.178 4.182 -1.840 1.00 0.00 H new ATOM 0 HA LYS B 29 20.843 5.190 -1.740 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.934 6.052 -0.381 1.00 0.00 H new ATOM 0 HB3 LYS B 29 18.812 4.507 0.436 1.00 0.00 H new ATOM 0 HG2 LYS B 29 21.147 4.830 1.309 1.00 0.00 H new ATOM 0 HG3 LYS B 29 21.174 6.416 0.565 1.00 0.00 H new ATOM 0 HD2 LYS B 29 19.254 7.133 1.931 1.00 0.00 H new ATOM 0 HD3 LYS B 29 19.105 5.527 2.615 1.00 0.00 H new ATOM 0 HE2 LYS B 29 20.284 6.958 4.192 1.00 0.00 H new ATOM 0 HE3 LYS B 29 21.385 5.732 3.595 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 22.322 8.009 3.669 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 22.395 7.297 2.130 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 21.221 8.477 2.465 1.00 0.00 H new