USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=8 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= 0.101 K(o=0.081,f=-1.7) USER MOD Set 1.2: B 16 ASN : amide:sc= -0.0193 K(o=0.081,f=-5!) USER MOD Set 2.1: A 1 GLU N :NH3+ -141:sc= 0.894 (180deg=0) USER MOD Set 2.2: A 4 GLN : amide:sc= 0.785 K(o=1.7,f=-5.4!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN :FLIP amide:sc= -0.117 F(o=-1.7,f=-0.12) 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= -0.065 X(o=-0.065,f=-0.065) USER MOD Single : A 25 GLN : amide:sc= -1.24 K(o=-1.2,f=-4.1!) USER MOD Single : B 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 GLN :FLIP amide:sc= 0 F(o=-1.1!,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= -0.104 X(o=-0.1,f=-0.1) USER MOD Single : B 13 LYS NZ :NH3+ -140:sc= 1.08 (180deg=-0.836) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ -160:sc= 0.03 (180deg=0.00163) USER MOD Single : B 21 GLN : amide:sc= 0.501 K(o=0.5,f=0) USER MOD Single : B 22 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.088) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -19.479 -1.063 -5.858 1.00 0.00 N ATOM 8 CA GLU A 1 -20.120 -1.989 -4.933 1.00 0.00 C ATOM 9 C GLU A 1 -19.229 -2.237 -3.716 1.00 0.00 C ATOM 10 O GLU A 1 -18.005 -2.111 -3.799 1.00 0.00 O ATOM 11 CB GLU A 1 -20.440 -3.312 -5.637 1.00 0.00 C ATOM 12 CG GLU A 1 -21.100 -4.332 -4.729 1.00 0.00 C ATOM 13 CD GLU A 1 -22.449 -3.874 -4.228 1.00 0.00 C ATOM 14 OE1 GLU A 1 -23.388 -3.774 -5.037 1.00 0.00 O ATOM 15 OE2 GLU A 1 -22.566 -3.600 -3.015 1.00 0.00 O ATOM 0 H1 GLU A 1 -20.192 -0.418 -6.253 1.00 0.00 H new ATOM 0 H2 GLU A 1 -18.756 -0.512 -5.353 1.00 0.00 H new ATOM 0 H3 GLU A 1 -19.030 -1.597 -6.629 1.00 0.00 H new ATOM 0 HA GLU A 1 -21.053 -1.542 -4.591 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -21.095 -3.114 -6.486 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -19.518 -3.735 -6.037 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -21.216 -5.272 -5.268 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -20.449 -4.531 -3.878 1.00 0.00 H new ATOM 22 N VAL A 2 -19.851 -2.597 -2.594 1.00 0.00 N ATOM 23 CA VAL A 2 -19.126 -2.877 -1.359 1.00 0.00 C ATOM 24 C VAL A 2 -18.097 -3.980 -1.588 1.00 0.00 C ATOM 25 O VAL A 2 -16.931 -3.838 -1.224 1.00 0.00 O ATOM 26 CB VAL A 2 -20.083 -3.308 -0.226 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.335 -3.453 1.089 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.228 -2.321 -0.073 1.00 0.00 C ATOM 0 H VAL A 2 -20.863 -2.702 -2.517 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.624 -1.957 -1.060 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.500 -4.278 -0.496 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -20.030 -3.757 1.871 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.555 -4.207 0.983 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.882 -2.498 1.357 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -21.886 -2.649 0.732 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.829 -1.335 0.164 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.791 -2.270 -1.005 1.00 0.00 H new ATOM 38 N ALA A 3 -18.539 -5.076 -2.205 1.00 0.00 N ATOM 39 CA ALA A 3 -17.665 -6.208 -2.496 1.00 0.00 C ATOM 40 C ALA A 3 -16.473 -5.778 -3.348 1.00 0.00 C ATOM 41 O ALA A 3 -15.346 -6.227 -3.129 1.00 0.00 O ATOM 42 CB ALA A 3 -18.449 -7.312 -3.191 1.00 0.00 C ATOM 0 H ALA A 3 -19.503 -5.202 -2.514 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.279 -6.592 -1.552 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.786 -8.151 -3.403 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.260 -7.645 -2.544 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.863 -6.932 -4.125 1.00 0.00 H new ATOM 48 N GLN A 4 -16.726 -4.892 -4.305 1.00 0.00 N ATOM 49 CA GLN A 4 -15.671 -4.385 -5.178 1.00 0.00 C ATOM 50 C GLN A 4 -14.650 -3.611 -4.367 1.00 0.00 C ATOM 51 O GLN A 4 -13.446 -3.790 -4.511 1.00 0.00 O ATOM 52 CB GLN A 4 -16.244 -3.448 -6.237 1.00 0.00 C ATOM 53 CG GLN A 4 -17.463 -3.984 -6.962 1.00 0.00 C ATOM 54 CD GLN A 4 -17.767 -3.196 -8.220 1.00 0.00 C ATOM 55 OE1 GLN A 4 -18.030 -1.995 -8.165 1.00 0.00 O ATOM 56 NE2 GLN A 4 -17.727 -3.864 -9.360 1.00 0.00 N ATOM 0 H GLN A 4 -17.652 -4.509 -4.497 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.203 -5.242 -5.662 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.506 -2.502 -5.763 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.467 -3.232 -6.971 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -17.300 -5.030 -7.220 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -18.325 -3.950 -6.296 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -17.505 -4.859 -9.360 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -17.918 -3.384 -10.239 1.00 0.00 H new ATOM 65 N LEU A 5 -15.150 -2.742 -3.514 1.00 0.00 N ATOM 66 CA LEU A 5 -14.301 -1.925 -2.674 1.00 0.00 C ATOM 67 C LEU A 5 -13.510 -2.795 -1.702 1.00 0.00 C ATOM 68 O LEU A 5 -12.342 -2.532 -1.441 1.00 0.00 O ATOM 69 CB LEU A 5 -15.152 -0.905 -1.932 1.00 0.00 C ATOM 70 CG LEU A 5 -15.760 0.181 -2.816 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.687 1.057 -2.001 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.671 1.024 -3.465 1.00 0.00 C ATOM 0 H LEU A 5 -16.149 -2.583 -3.384 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.582 -1.393 -3.297 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.957 -1.429 -1.418 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.540 -0.430 -1.165 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.334 -0.301 -3.607 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.115 1.828 -2.641 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.488 0.448 -1.581 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.127 1.527 -1.193 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.128 1.791 -4.090 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.068 1.499 -2.691 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.035 0.387 -4.080 1.00 0.00 H new ATOM 84 N GLU A 6 -14.144 -3.844 -1.192 1.00 0.00 N ATOM 85 CA GLU A 6 -13.485 -4.762 -0.271 1.00 0.00 C ATOM 86 C GLU A 6 -12.334 -5.486 -0.958 1.00 0.00 C ATOM 87 O GLU A 6 -11.264 -5.659 -0.372 1.00 0.00 O ATOM 88 CB GLU A 6 -14.477 -5.779 0.293 1.00 0.00 C ATOM 89 CG GLU A 6 -15.353 -5.218 1.400 1.00 0.00 C ATOM 90 CD GLU A 6 -14.576 -4.915 2.671 1.00 0.00 C ATOM 91 OE1 GLU A 6 -13.354 -5.179 2.716 1.00 0.00 O ATOM 92 OE2 GLU A 6 -15.187 -4.435 3.645 1.00 0.00 O ATOM 0 H GLU A 6 -15.114 -4.080 -1.401 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.086 -4.172 0.554 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.113 -6.142 -0.515 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.927 -6.638 0.676 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.835 -4.306 1.048 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.146 -5.931 1.626 1.00 0.00 H new ATOM 99 N LYS A 7 -12.543 -5.897 -2.207 1.00 0.00 N ATOM 100 CA LYS A 7 -11.499 -6.586 -2.948 1.00 0.00 C ATOM 101 C LYS A 7 -10.402 -5.594 -3.337 1.00 0.00 C ATOM 102 O LYS A 7 -9.247 -5.970 -3.546 1.00 0.00 O ATOM 103 CB LYS A 7 -12.071 -7.292 -4.177 1.00 0.00 C ATOM 104 CG LYS A 7 -12.344 -6.349 -5.311 1.00 0.00 C ATOM 105 CD LYS A 7 -12.210 -7.025 -6.665 1.00 0.00 C ATOM 106 CE LYS A 7 -13.207 -8.161 -6.834 1.00 0.00 C ATOM 107 NZ LYS A 7 -12.963 -8.923 -8.084 1.00 0.00 N ATOM 0 H LYS A 7 -13.416 -5.765 -2.719 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.063 -7.354 -2.310 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -11.372 -8.060 -4.508 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -12.995 -7.800 -3.902 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.350 -5.942 -5.208 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -11.652 -5.508 -5.257 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -12.361 -6.289 -7.455 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.197 -7.411 -6.779 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.141 -8.834 -5.979 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -14.220 -7.758 -6.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -13.662 -9.689 -8.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -13.051 -8.286 -8.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.006 -9.328 -8.062 1.00 0.00 H new ATOM 121 N GLU A 8 -10.770 -4.320 -3.398 1.00 0.00 N ATOM 122 CA GLU A 8 -9.837 -3.257 -3.723 1.00 0.00 C ATOM 123 C GLU A 8 -9.011 -2.918 -2.487 1.00 0.00 C ATOM 124 O GLU A 8 -7.791 -2.757 -2.562 1.00 0.00 O ATOM 125 CB GLU A 8 -10.613 -2.037 -4.219 1.00 0.00 C ATOM 126 CG GLU A 8 -9.755 -0.825 -4.522 1.00 0.00 C ATOM 127 CD GLU A 8 -8.818 -1.032 -5.692 1.00 0.00 C ATOM 128 OE1 GLU A 8 -8.789 -2.144 -6.262 1.00 0.00 O ATOM 129 OE2 GLU A 8 -8.095 -0.082 -6.048 1.00 0.00 O ATOM 0 H GLU A 8 -11.722 -3.999 -3.223 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.159 -3.578 -4.514 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.161 -2.313 -5.120 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.353 -1.763 -3.467 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.402 0.027 -4.730 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.170 -0.572 -3.638 1.00 0.00 H new ATOM 136 N VAL A 9 -9.680 -2.854 -1.337 1.00 0.00 N ATOM 137 CA VAL A 9 -9.006 -2.586 -0.077 1.00 0.00 C ATOM 138 C VAL A 9 -8.027 -3.716 0.201 1.00 0.00 C ATOM 139 O VAL A 9 -6.887 -3.480 0.584 1.00 0.00 O ATOM 140 CB VAL A 9 -10.007 -2.443 1.102 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.282 -2.406 2.441 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.849 -1.188 0.936 1.00 0.00 C ATOM 0 H VAL A 9 -10.688 -2.985 -1.256 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.478 -1.636 -0.163 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.660 -3.316 1.089 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.010 -2.305 3.246 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.718 -3.329 2.575 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.599 -1.557 2.461 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.545 -1.104 1.771 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.199 -0.314 0.916 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.408 -1.246 0.002 1.00 0.00 H new ATOM 152 N ALA A 10 -8.475 -4.944 -0.037 1.00 0.00 N ATOM 153 CA ALA A 10 -7.638 -6.121 0.156 1.00 0.00 C ATOM 154 C ALA A 10 -6.469 -6.122 -0.824 1.00 0.00 C ATOM 155 O ALA A 10 -5.409 -6.678 -0.546 1.00 0.00 O ATOM 156 CB ALA A 10 -8.464 -7.387 -0.004 1.00 0.00 C ATOM 0 H ALA A 10 -9.418 -5.150 -0.366 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.234 -6.091 1.168 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.826 -8.259 0.143 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.265 -7.395 0.735 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.894 -7.417 -1.005 1.00 0.00 H new ATOM 162 N GLN A 11 -6.666 -5.480 -1.970 1.00 0.00 N ATOM 163 CA GLN A 11 -5.629 -5.389 -2.983 1.00 0.00 C ATOM 164 C GLN A 11 -4.547 -4.442 -2.493 1.00 0.00 C ATOM 165 O GLN A 11 -3.358 -4.771 -2.491 1.00 0.00 O ATOM 166 CB GLN A 11 -6.216 -4.871 -4.299 1.00 0.00 C ATOM 167 CG GLN A 11 -5.293 -5.050 -5.495 1.00 0.00 C ATOM 168 CD GLN A 11 -5.109 -6.504 -5.919 1.00 0.00 C ATOM 169 OE1 GLN A 11 -5.877 -7.412 -5.332 1.00 0.00 O flip ATOM 170 NE2 GLN A 11 -4.294 -6.801 -6.791 1.00 0.00 N flip ATOM 0 H GLN A 11 -7.539 -5.014 -2.218 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.206 -6.378 -3.160 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.155 -5.388 -4.496 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.452 -3.813 -4.189 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.691 -4.483 -6.337 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.318 -4.625 -5.257 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.720 -6.076 -7.221 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.192 -7.773 -7.084 1.00 0.00 H new ATOM 179 N ALA A 12 -4.986 -3.268 -2.060 1.00 0.00 N ATOM 180 CA ALA A 12 -4.085 -2.254 -1.541 1.00 0.00 C ATOM 181 C ALA A 12 -3.384 -2.748 -0.287 1.00 0.00 C ATOM 182 O ALA A 12 -2.179 -2.575 -0.145 1.00 0.00 O ATOM 183 CB ALA A 12 -4.839 -0.968 -1.260 1.00 0.00 C ATOM 0 H ALA A 12 -5.969 -2.995 -2.059 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.326 -2.051 -2.297 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.149 -0.219 -0.872 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.290 -0.602 -2.182 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.620 -1.158 -0.524 1.00 0.00 H new ATOM 189 N GLU A 13 -4.148 -3.372 0.607 1.00 0.00 N ATOM 190 CA GLU A 13 -3.615 -3.912 1.854 1.00 0.00 C ATOM 191 C GLU A 13 -2.518 -4.936 1.584 1.00 0.00 C ATOM 192 O GLU A 13 -1.479 -4.928 2.246 1.00 0.00 O ATOM 193 CB GLU A 13 -4.736 -4.554 2.676 1.00 0.00 C ATOM 194 CG GLU A 13 -5.570 -3.560 3.468 1.00 0.00 C ATOM 195 CD GLU A 13 -4.808 -2.938 4.620 1.00 0.00 C ATOM 196 OE1 GLU A 13 -3.648 -3.327 4.856 1.00 0.00 O ATOM 197 OE2 GLU A 13 -5.370 -2.064 5.306 1.00 0.00 O ATOM 0 H GLU A 13 -5.151 -3.517 0.487 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.183 -3.087 2.420 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.392 -5.110 2.005 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.299 -5.276 3.365 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.917 -2.771 2.801 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.456 -4.063 3.855 1.00 0.00 H new ATOM 204 N ALA A 14 -2.747 -5.813 0.609 1.00 0.00 N ATOM 205 CA ALA A 14 -1.765 -6.833 0.263 1.00 0.00 C ATOM 206 C ALA A 14 -0.468 -6.193 -0.205 1.00 0.00 C ATOM 207 O ALA A 14 0.617 -6.568 0.248 1.00 0.00 O ATOM 208 CB ALA A 14 -2.307 -7.768 -0.806 1.00 0.00 C ATOM 0 H ALA A 14 -3.599 -5.837 0.049 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.560 -7.419 1.159 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.556 -8.520 -1.047 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.207 -8.260 -0.437 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.548 -7.196 -1.702 1.00 0.00 H new ATOM 214 N GLU A 15 -0.582 -5.216 -1.102 1.00 0.00 N ATOM 215 CA GLU A 15 0.588 -4.516 -1.608 1.00 0.00 C ATOM 216 C GLU A 15 1.238 -3.724 -0.486 1.00 0.00 C ATOM 217 O GLU A 15 2.438 -3.827 -0.264 1.00 0.00 O ATOM 218 CB GLU A 15 0.220 -3.570 -2.754 1.00 0.00 C ATOM 219 CG GLU A 15 -0.199 -4.276 -4.030 1.00 0.00 C ATOM 220 CD GLU A 15 -0.590 -3.306 -5.132 1.00 0.00 C ATOM 221 OE1 GLU A 15 -0.576 -2.080 -4.890 1.00 0.00 O ATOM 222 OE2 GLU A 15 -0.907 -3.765 -6.252 1.00 0.00 O ATOM 0 H GLU A 15 -1.469 -4.895 -1.489 1.00 0.00 H new ATOM 0 HA GLU A 15 1.286 -5.260 -1.990 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.592 -2.920 -2.428 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.075 -2.929 -2.970 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.620 -4.905 -4.378 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.040 -4.936 -3.817 1.00 0.00 H new ATOM 229 N ASN A 16 0.420 -2.947 0.218 1.00 0.00 N ATOM 230 CA ASN A 16 0.868 -2.121 1.336 1.00 0.00 C ATOM 231 C ASN A 16 1.700 -2.934 2.312 1.00 0.00 C ATOM 232 O ASN A 16 2.786 -2.519 2.719 1.00 0.00 O ATOM 233 CB ASN A 16 -0.357 -1.539 2.050 1.00 0.00 C ATOM 234 CG ASN A 16 -0.024 -0.424 3.020 1.00 0.00 C ATOM 235 OD1 ASN A 16 0.690 -0.626 4.000 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.553 0.760 2.755 1.00 0.00 N ATOM 0 H ASN A 16 -0.579 -2.872 0.028 1.00 0.00 H new ATOM 0 HA ASN A 16 1.492 -1.314 0.952 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.057 -1.162 1.304 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.866 -2.338 2.589 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.374 1.549 3.376 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.140 0.883 1.930 1.00 0.00 H new ATOM 243 N TYR A 17 1.182 -4.098 2.671 1.00 0.00 N ATOM 244 CA TYR A 17 1.865 -4.991 3.592 1.00 0.00 C ATOM 245 C TYR A 17 3.265 -5.321 3.087 1.00 0.00 C ATOM 246 O TYR A 17 4.223 -5.327 3.855 1.00 0.00 O ATOM 247 CB TYR A 17 1.065 -6.286 3.755 1.00 0.00 C ATOM 248 CG TYR A 17 1.629 -7.215 4.810 1.00 0.00 C ATOM 249 CD1 TYR A 17 1.677 -6.836 6.148 1.00 0.00 C ATOM 250 CD2 TYR A 17 2.120 -8.469 4.465 1.00 0.00 C ATOM 251 CE1 TYR A 17 2.203 -7.681 7.109 1.00 0.00 C ATOM 252 CE2 TYR A 17 2.645 -9.319 5.420 1.00 0.00 C ATOM 253 CZ TYR A 17 2.683 -8.924 6.740 1.00 0.00 C ATOM 254 OH TYR A 17 3.203 -9.774 7.691 1.00 0.00 O ATOM 0 H TYR A 17 0.284 -4.448 2.335 1.00 0.00 H new ATOM 0 HA TYR A 17 1.948 -4.488 4.556 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.036 -6.038 4.013 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.037 -6.809 2.799 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.298 -5.868 6.441 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.091 -8.785 3.433 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.238 -7.371 8.143 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.024 -10.289 5.133 1.00 0.00 H new ATOM 0 HH TYR A 17 3.494 -10.606 7.262 1.00 0.00 H new ATOM 264 N GLN A 18 3.362 -5.595 1.795 1.00 0.00 N ATOM 265 CA GLN A 18 4.633 -5.943 1.167 1.00 0.00 C ATOM 266 C GLN A 18 5.558 -4.740 1.052 1.00 0.00 C ATOM 267 O GLN A 18 6.762 -4.854 1.285 1.00 0.00 O ATOM 268 CB GLN A 18 4.393 -6.540 -0.218 1.00 0.00 C ATOM 269 CG GLN A 18 3.694 -7.884 -0.183 1.00 0.00 C ATOM 270 CD GLN A 18 3.353 -8.389 -1.566 1.00 0.00 C ATOM 271 OE1 GLN A 18 4.229 -8.546 -2.418 1.00 0.00 O ATOM 272 NE2 GLN A 18 2.077 -8.640 -1.801 1.00 0.00 N ATOM 0 H GLN A 18 2.569 -5.583 1.154 1.00 0.00 H new ATOM 0 HA GLN A 18 5.119 -6.681 1.806 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.796 -5.844 -0.807 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.350 -6.650 -0.729 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.333 -8.610 0.319 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.781 -7.801 0.407 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.385 -8.496 -1.066 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.784 -8.978 -2.718 1.00 0.00 H new ATOM 281 N LEU A 19 4.997 -3.596 0.683 1.00 0.00 N ATOM 282 CA LEU A 19 5.780 -2.375 0.527 1.00 0.00 C ATOM 283 C LEU A 19 6.499 -2.043 1.824 1.00 0.00 C ATOM 284 O LEU A 19 7.694 -1.755 1.822 1.00 0.00 O ATOM 285 CB LEU A 19 4.889 -1.198 0.116 1.00 0.00 C ATOM 286 CG LEU A 19 3.884 -1.470 -1.007 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.148 -0.196 -1.371 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.556 -2.064 -2.235 1.00 0.00 C ATOM 0 H LEU A 19 4.002 -3.487 0.486 1.00 0.00 H new ATOM 0 HA LEU A 19 6.514 -2.545 -0.261 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.338 -0.862 0.995 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.532 -0.373 -0.192 1.00 0.00 H new ATOM 0 HG LEU A 19 3.167 -2.204 -0.639 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.436 -0.403 -2.170 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.614 0.178 -0.497 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.864 0.554 -1.707 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.809 -2.242 -3.008 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.308 -1.370 -2.610 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.034 -3.007 -1.968 1.00 0.00 H new ATOM 300 N GLU A 20 5.768 -2.096 2.928 1.00 0.00 N ATOM 301 CA GLU A 20 6.339 -1.802 4.234 1.00 0.00 C ATOM 302 C GLU A 20 7.430 -2.802 4.603 1.00 0.00 C ATOM 303 O GLU A 20 8.425 -2.432 5.230 1.00 0.00 O ATOM 304 CB GLU A 20 5.242 -1.781 5.297 1.00 0.00 C ATOM 305 CG GLU A 20 4.239 -0.651 5.108 1.00 0.00 C ATOM 306 CD GLU A 20 4.822 0.718 5.416 1.00 0.00 C ATOM 307 OE1 GLU A 20 5.916 1.041 4.912 1.00 0.00 O ATOM 308 OE2 GLU A 20 4.175 1.487 6.157 1.00 0.00 O ATOM 0 H GLU A 20 4.778 -2.340 2.945 1.00 0.00 H new ATOM 0 HA GLU A 20 6.801 -0.816 4.187 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.712 -2.734 5.281 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.701 -1.688 6.281 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.876 -0.663 4.080 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.377 -0.826 5.752 1.00 0.00 H new ATOM 315 N GLN A 21 7.257 -4.061 4.195 1.00 0.00 N ATOM 316 CA GLN A 21 8.256 -5.091 4.475 1.00 0.00 C ATOM 317 C GLN A 21 9.532 -4.788 3.707 1.00 0.00 C ATOM 318 O GLN A 21 10.636 -4.853 4.250 1.00 0.00 O ATOM 319 CB GLN A 21 7.764 -6.488 4.073 1.00 0.00 C ATOM 320 CG GLN A 21 6.466 -6.917 4.729 1.00 0.00 C ATOM 321 CD GLN A 21 6.500 -6.809 6.236 1.00 0.00 C ATOM 322 OE1 GLN A 21 7.317 -7.447 6.901 1.00 0.00 O ATOM 323 NE2 GLN A 21 5.600 -6.013 6.785 1.00 0.00 N ATOM 0 H GLN A 21 6.443 -4.388 3.675 1.00 0.00 H new ATOM 0 HA GLN A 21 8.440 -5.084 5.549 1.00 0.00 H new ATOM 0 HB2 GLN A 21 7.634 -6.515 2.991 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.537 -7.215 4.320 1.00 0.00 H new ATOM 0 HG2 GLN A 21 5.651 -6.303 4.345 1.00 0.00 H new ATOM 0 HG3 GLN A 21 6.248 -7.948 4.449 1.00 0.00 H new ATOM 0 HE21 GLN A 21 4.942 -5.503 6.195 1.00 0.00 H new ATOM 0 HE22 GLN A 21 5.563 -5.908 7.799 1.00 0.00 H new ATOM 332 N GLU A 22 9.366 -4.458 2.432 1.00 0.00 N ATOM 333 CA GLU A 22 10.493 -4.148 1.572 1.00 0.00 C ATOM 334 C GLU A 22 11.177 -2.858 1.996 1.00 0.00 C ATOM 335 O GLU A 22 12.401 -2.807 2.065 1.00 0.00 O ATOM 336 CB GLU A 22 10.059 -4.077 0.109 1.00 0.00 C ATOM 337 CG GLU A 22 9.676 -5.435 -0.457 1.00 0.00 C ATOM 338 CD GLU A 22 10.018 -5.582 -1.925 1.00 0.00 C ATOM 339 OE1 GLU A 22 9.555 -4.762 -2.737 1.00 0.00 O ATOM 340 OE2 GLU A 22 10.765 -6.521 -2.271 1.00 0.00 O ATOM 0 H GLU A 22 8.457 -4.399 1.973 1.00 0.00 H new ATOM 0 HA GLU A 22 11.217 -4.956 1.674 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.211 -3.398 0.019 1.00 0.00 H new ATOM 0 HB3 GLU A 22 10.869 -3.656 -0.486 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.185 -6.215 0.109 1.00 0.00 H new ATOM 0 HG3 GLU A 22 8.606 -5.590 -0.322 1.00 0.00 H new ATOM 347 N VAL A 23 10.398 -1.823 2.301 1.00 0.00 N ATOM 348 CA VAL A 23 10.974 -0.555 2.735 1.00 0.00 C ATOM 349 C VAL A 23 11.779 -0.760 4.014 1.00 0.00 C ATOM 350 O VAL A 23 12.918 -0.313 4.111 1.00 0.00 O ATOM 351 CB VAL A 23 9.901 0.544 2.952 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.470 1.718 3.739 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.365 1.036 1.618 1.00 0.00 C ATOM 0 H VAL A 23 9.379 -1.837 2.256 1.00 0.00 H new ATOM 0 HA VAL A 23 11.630 -0.209 1.936 1.00 0.00 H new ATOM 0 HB VAL A 23 9.086 0.103 3.525 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.696 2.473 3.876 1.00 0.00 H new ATOM 0 HG12 VAL A 23 10.815 1.370 4.713 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.307 2.152 3.192 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.613 1.807 1.790 1.00 0.00 H new ATOM 0 HG22 VAL A 23 10.182 1.451 1.028 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.914 0.204 1.078 1.00 0.00 H new ATOM 363 N ALA A 24 11.190 -1.460 4.977 1.00 0.00 N ATOM 364 CA ALA A 24 11.861 -1.739 6.238 1.00 0.00 C ATOM 365 C ALA A 24 13.166 -2.484 6.009 1.00 0.00 C ATOM 366 O ALA A 24 14.187 -2.151 6.604 1.00 0.00 O ATOM 367 CB ALA A 24 10.961 -2.549 7.156 1.00 0.00 C ATOM 0 H ALA A 24 10.248 -1.844 4.907 1.00 0.00 H new ATOM 0 HA ALA A 24 12.085 -0.784 6.712 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.481 -2.747 8.093 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.049 -1.988 7.359 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.707 -3.494 6.675 1.00 0.00 H new ATOM 373 N GLN A 25 13.119 -3.495 5.150 1.00 0.00 N ATOM 374 CA GLN A 25 14.292 -4.303 4.841 1.00 0.00 C ATOM 375 C GLN A 25 15.346 -3.481 4.106 1.00 0.00 C ATOM 376 O GLN A 25 16.508 -3.458 4.503 1.00 0.00 O ATOM 377 CB GLN A 25 13.891 -5.517 3.997 1.00 0.00 C ATOM 378 CG GLN A 25 14.943 -6.614 3.970 1.00 0.00 C ATOM 379 CD GLN A 25 15.121 -7.281 5.323 1.00 0.00 C ATOM 380 OE1 GLN A 25 15.460 -6.633 6.314 1.00 0.00 O ATOM 381 NE2 GLN A 25 14.896 -8.583 5.375 1.00 0.00 N ATOM 0 H GLN A 25 12.274 -3.776 4.652 1.00 0.00 H new ATOM 0 HA GLN A 25 14.722 -4.648 5.781 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.960 -5.928 4.386 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.693 -5.190 2.976 1.00 0.00 H new ATOM 0 HG2 GLN A 25 14.661 -7.365 3.232 1.00 0.00 H new ATOM 0 HG3 GLN A 25 15.895 -6.192 3.648 1.00 0.00 H new ATOM 0 HE21 GLN A 25 14.617 -9.086 4.533 1.00 0.00 H new ATOM 0 HE22 GLN A 25 15.002 -9.084 6.257 1.00 0.00 H new ATOM 390 N LEU A 26 14.936 -2.803 3.038 1.00 0.00 N ATOM 391 CA LEU A 26 15.858 -1.984 2.258 1.00 0.00 C ATOM 392 C LEU A 26 16.499 -0.905 3.128 1.00 0.00 C ATOM 393 O LEU A 26 17.688 -0.630 3.003 1.00 0.00 O ATOM 394 CB LEU A 26 15.147 -1.352 1.056 1.00 0.00 C ATOM 395 CG LEU A 26 14.649 -2.334 -0.013 1.00 0.00 C ATOM 396 CD1 LEU A 26 13.946 -1.587 -1.142 1.00 0.00 C ATOM 397 CD2 LEU A 26 15.804 -3.156 -0.562 1.00 0.00 C ATOM 0 H LEU A 26 13.976 -2.804 2.694 1.00 0.00 H new ATOM 0 HA LEU A 26 16.648 -2.636 1.884 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.295 -0.778 1.421 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.829 -0.645 0.584 1.00 0.00 H new ATOM 0 HG LEU A 26 13.932 -3.011 0.452 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.600 -2.300 -1.890 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.093 -1.040 -0.740 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.642 -0.886 -1.603 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.432 -3.847 -1.319 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.543 -2.491 -1.009 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.266 -3.720 0.248 1.00 0.00 H new ATOM 409 N GLU A 27 15.720 -0.311 4.024 1.00 0.00 N ATOM 410 CA GLU A 27 16.235 0.717 4.921 1.00 0.00 C ATOM 411 C GLU A 27 17.132 0.093 5.987 1.00 0.00 C ATOM 412 O GLU A 27 18.170 0.635 6.339 1.00 0.00 O ATOM 413 CB GLU A 27 15.083 1.463 5.601 1.00 0.00 C ATOM 414 CG GLU A 27 14.299 2.390 4.682 1.00 0.00 C ATOM 415 CD GLU A 27 15.023 3.687 4.388 1.00 0.00 C ATOM 416 OE1 GLU A 27 16.179 3.841 4.819 1.00 0.00 O ATOM 417 OE2 GLU A 27 14.429 4.569 3.733 1.00 0.00 O ATOM 0 H GLU A 27 14.730 -0.523 4.149 1.00 0.00 H new ATOM 0 HA GLU A 27 16.817 1.422 4.328 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.397 0.732 6.030 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.484 2.048 6.429 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.095 1.874 3.744 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.335 2.614 5.139 1.00 0.00 H new ATOM 483 N GLU B 1 -19.480 0.065 4.572 1.00 0.00 N ATOM 484 CA GLU B 1 -19.981 1.285 3.973 1.00 0.00 C ATOM 485 C GLU B 1 -19.173 1.615 2.727 1.00 0.00 C ATOM 486 O GLU B 1 -17.945 1.670 2.772 1.00 0.00 O ATOM 487 CB GLU B 1 -19.932 2.436 4.980 1.00 0.00 C ATOM 488 CG GLU B 1 -20.488 3.750 4.452 1.00 0.00 C ATOM 489 CD GLU B 1 -21.915 3.623 3.954 1.00 0.00 C ATOM 490 OE1 GLU B 1 -22.127 3.003 2.890 1.00 0.00 O ATOM 491 OE2 GLU B 1 -22.828 4.138 4.625 1.00 0.00 O ATOM 0 H1 GLU B 1 -20.035 -0.157 5.423 1.00 0.00 H new ATOM 0 H2 GLU B 1 -19.564 -0.716 3.891 1.00 0.00 H new ATOM 0 H3 GLU B 1 -18.481 0.191 4.833 1.00 0.00 H new ATOM 0 HA GLU B 1 -21.022 1.140 3.684 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -20.492 2.149 5.870 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -18.898 2.590 5.289 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -20.448 4.500 5.242 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -19.855 4.108 3.640 1.00 0.00 H new ATOM 498 N VAL B 2 -19.869 1.830 1.621 1.00 0.00 N ATOM 499 CA VAL B 2 -19.227 2.154 0.354 1.00 0.00 C ATOM 500 C VAL B 2 -18.360 3.404 0.494 1.00 0.00 C ATOM 501 O VAL B 2 -17.170 3.377 0.184 1.00 0.00 O ATOM 502 CB VAL B 2 -20.265 2.340 -0.781 1.00 0.00 C ATOM 503 CG1 VAL B 2 -19.631 2.975 -2.009 1.00 0.00 C ATOM 504 CG2 VAL B 2 -20.882 0.999 -1.157 1.00 0.00 C ATOM 0 H VAL B 2 -20.887 1.786 1.575 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.589 1.312 0.085 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.045 3.007 -0.413 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.384 3.092 -2.788 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.226 3.952 -1.745 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -18.827 2.336 -2.375 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.610 1.144 -1.956 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.099 0.321 -1.498 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.379 0.570 -0.287 1.00 0.00 H new ATOM 514 N GLN B 3 -18.953 4.488 0.983 1.00 0.00 N ATOM 515 CA GLN B 3 -18.225 5.738 1.181 1.00 0.00 C ATOM 516 C GLN B 3 -17.024 5.516 2.098 1.00 0.00 C ATOM 517 O GLN B 3 -15.948 6.075 1.883 1.00 0.00 O ATOM 518 CB GLN B 3 -19.151 6.799 1.778 1.00 0.00 C ATOM 519 CG GLN B 3 -18.483 8.151 1.973 1.00 0.00 C ATOM 520 CD GLN B 3 -19.395 9.181 2.615 1.00 0.00 C ATOM 521 OE1 GLN B 3 -20.636 8.804 2.882 1.00 0.00 O flip ATOM 522 NE2 GLN B 3 -18.981 10.312 2.876 1.00 0.00 N flip ATOM 0 H GLN B 3 -19.937 4.527 1.250 1.00 0.00 H new ATOM 0 HA GLN B 3 -17.865 6.087 0.213 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -20.017 6.921 1.127 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -19.523 6.445 2.739 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -17.595 8.025 2.593 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -18.146 8.526 1.006 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -18.018 10.566 2.655 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -19.601 10.994 3.313 1.00 0.00 H new ATOM 531 N ALA B 4 -17.223 4.682 3.109 1.00 0.00 N ATOM 532 CA ALA B 4 -16.179 4.358 4.068 1.00 0.00 C ATOM 533 C ALA B 4 -15.031 3.610 3.402 1.00 0.00 C ATOM 534 O ALA B 4 -13.863 3.961 3.574 1.00 0.00 O ATOM 535 CB ALA B 4 -16.766 3.525 5.195 1.00 0.00 C ATOM 0 H ALA B 4 -18.111 4.212 3.286 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.779 5.288 4.472 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -15.983 3.282 5.914 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -17.554 4.090 5.693 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -17.183 2.604 4.788 1.00 0.00 H new ATOM 541 N LEU B 5 -15.371 2.578 2.642 1.00 0.00 N ATOM 542 CA LEU B 5 -14.375 1.773 1.953 1.00 0.00 C ATOM 543 C LEU B 5 -13.626 2.603 0.920 1.00 0.00 C ATOM 544 O LEU B 5 -12.433 2.405 0.712 1.00 0.00 O ATOM 545 CB LEU B 5 -15.026 0.555 1.299 1.00 0.00 C ATOM 546 CG LEU B 5 -15.666 -0.436 2.272 1.00 0.00 C ATOM 547 CD1 LEU B 5 -16.327 -1.570 1.510 1.00 0.00 C ATOM 548 CD2 LEU B 5 -14.626 -0.976 3.242 1.00 0.00 C ATOM 0 H LEU B 5 -16.334 2.279 2.487 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.654 1.421 2.691 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.789 0.900 0.601 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.272 0.030 0.713 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.431 0.085 2.847 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.778 -2.268 2.215 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -17.099 -1.167 0.854 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.579 -2.091 0.912 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -15.098 -1.680 3.927 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.839 -1.484 2.685 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -14.195 -0.151 3.809 1.00 0.00 H new ATOM 560 N LYS B 6 -14.317 3.549 0.291 1.00 0.00 N ATOM 561 CA LYS B 6 -13.682 4.415 -0.694 1.00 0.00 C ATOM 562 C LYS B 6 -12.550 5.197 -0.041 1.00 0.00 C ATOM 563 O LYS B 6 -11.449 5.292 -0.584 1.00 0.00 O ATOM 564 CB LYS B 6 -14.691 5.389 -1.299 1.00 0.00 C ATOM 565 CG LYS B 6 -15.762 4.724 -2.143 1.00 0.00 C ATOM 566 CD LYS B 6 -16.824 5.721 -2.565 1.00 0.00 C ATOM 567 CE LYS B 6 -16.235 6.828 -3.423 1.00 0.00 C ATOM 568 NZ LYS B 6 -17.221 7.900 -3.707 1.00 0.00 N ATOM 0 H LYS B 6 -15.308 3.734 0.445 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.284 3.788 -1.492 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.171 5.945 -0.494 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.157 6.114 -1.913 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.307 4.277 -3.027 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.223 3.914 -1.578 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -17.608 5.206 -3.120 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.291 6.154 -1.680 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -15.370 7.257 -2.917 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -15.878 6.406 -4.363 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -16.776 8.634 -4.295 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -18.035 7.497 -4.213 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -17.543 8.321 -2.812 1.00 0.00 H new ATOM 582 N LYS B 7 -12.817 5.733 1.146 1.00 0.00 N ATOM 583 CA LYS B 7 -11.806 6.480 1.883 1.00 0.00 C ATOM 584 C LYS B 7 -10.698 5.535 2.337 1.00 0.00 C ATOM 585 O LYS B 7 -9.535 5.922 2.414 1.00 0.00 O ATOM 586 CB LYS B 7 -12.420 7.235 3.069 1.00 0.00 C ATOM 587 CG LYS B 7 -12.923 8.625 2.694 1.00 0.00 C ATOM 588 CD LYS B 7 -14.017 8.564 1.638 1.00 0.00 C ATOM 589 CE LYS B 7 -13.981 9.774 0.714 1.00 0.00 C ATOM 590 NZ LYS B 7 -14.293 11.043 1.423 1.00 0.00 N ATOM 0 H LYS B 7 -13.720 5.664 1.615 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.375 7.231 1.221 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -13.247 6.652 3.475 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.676 7.325 3.860 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -13.304 9.126 3.584 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -12.092 9.224 2.322 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -13.903 7.654 1.049 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -14.990 8.508 2.126 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -12.994 9.850 0.259 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -14.696 9.629 -0.096 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -14.255 11.835 0.750 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -15.246 10.985 1.836 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -13.597 11.198 2.180 1.00 0.00 H new ATOM 604 N ARG B 8 -11.061 4.280 2.584 1.00 0.00 N ATOM 605 CA ARG B 8 -10.085 3.272 2.970 1.00 0.00 C ATOM 606 C ARG B 8 -9.141 3.039 1.798 1.00 0.00 C ATOM 607 O ARG B 8 -7.920 2.999 1.960 1.00 0.00 O ATOM 608 CB ARG B 8 -10.769 1.956 3.352 1.00 0.00 C ATOM 609 CG ARG B 8 -9.795 0.886 3.828 1.00 0.00 C ATOM 610 CD ARG B 8 -9.180 1.261 5.164 1.00 0.00 C ATOM 611 NE ARG B 8 -8.034 0.421 5.513 1.00 0.00 N ATOM 612 CZ ARG B 8 -7.339 0.552 6.646 1.00 0.00 C ATOM 613 NH1 ARG B 8 -7.680 1.475 7.536 1.00 0.00 N ATOM 614 NH2 ARG B 8 -6.309 -0.242 6.896 1.00 0.00 N ATOM 0 H ARG B 8 -12.021 3.940 2.524 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.534 3.626 3.841 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.499 2.149 4.138 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.321 1.578 2.491 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -10.314 -0.068 3.918 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -9.007 0.751 3.087 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.865 2.304 5.135 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.937 1.178 5.944 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.750 -0.305 4.855 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -8.475 2.088 7.356 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -7.147 1.572 8.400 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -6.042 -0.959 6.221 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -5.782 -0.137 7.763 1.00 0.00 H new ATOM 628 N VAL B 9 -9.731 2.916 0.613 1.00 0.00 N ATOM 629 CA VAL B 9 -8.979 2.715 -0.616 1.00 0.00 C ATOM 630 C VAL B 9 -8.033 3.884 -0.849 1.00 0.00 C ATOM 631 O VAL B 9 -6.854 3.688 -1.137 1.00 0.00 O ATOM 632 CB VAL B 9 -9.917 2.564 -1.839 1.00 0.00 C ATOM 633 CG1 VAL B 9 -9.127 2.526 -3.141 1.00 0.00 C ATOM 634 CG2 VAL B 9 -10.766 1.312 -1.703 1.00 0.00 C ATOM 0 H VAL B 9 -10.742 2.953 0.480 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.408 1.793 -0.504 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.572 3.435 -1.867 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -9.814 2.419 -3.980 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -8.561 3.451 -3.250 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.440 1.680 -3.125 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.420 1.220 -2.570 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.118 0.438 -1.643 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.370 1.379 -0.798 1.00 0.00 H new ATOM 644 N GLN B 10 -8.559 5.098 -0.719 1.00 0.00 N ATOM 645 CA GLN B 10 -7.766 6.304 -0.916 1.00 0.00 C ATOM 646 C GLN B 10 -6.644 6.406 0.113 1.00 0.00 C ATOM 647 O GLN B 10 -5.524 6.779 -0.228 1.00 0.00 O ATOM 648 CB GLN B 10 -8.654 7.549 -0.855 1.00 0.00 C ATOM 649 CG GLN B 10 -9.753 7.561 -1.902 1.00 0.00 C ATOM 650 CD GLN B 10 -9.222 7.405 -3.313 1.00 0.00 C ATOM 651 OE1 GLN B 10 -8.342 8.148 -3.750 1.00 0.00 O ATOM 652 NE2 GLN B 10 -9.766 6.443 -4.040 1.00 0.00 N ATOM 0 H GLN B 10 -9.535 5.272 -0.477 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.313 6.243 -1.905 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -9.105 7.615 0.135 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -8.032 8.435 -0.982 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.457 6.756 -1.692 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.308 8.496 -1.829 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -10.493 5.850 -3.639 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -9.459 6.295 -5.001 1.00 0.00 H new ATOM 661 N ALA B 11 -6.940 6.060 1.366 1.00 0.00 N ATOM 662 CA ALA B 11 -5.942 6.106 2.427 1.00 0.00 C ATOM 663 C ALA B 11 -4.832 5.112 2.131 1.00 0.00 C ATOM 664 O ALA B 11 -3.644 5.425 2.248 1.00 0.00 O ATOM 665 CB ALA B 11 -6.583 5.811 3.776 1.00 0.00 C ATOM 0 H ALA B 11 -7.862 5.746 1.668 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.515 7.108 2.469 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.823 5.850 4.556 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.354 6.554 3.983 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -7.032 4.818 3.756 1.00 0.00 H new ATOM 671 N LEU B 12 -5.234 3.919 1.719 1.00 0.00 N ATOM 672 CA LEU B 12 -4.293 2.873 1.373 1.00 0.00 C ATOM 673 C LEU B 12 -3.457 3.292 0.183 1.00 0.00 C ATOM 674 O LEU B 12 -2.240 3.242 0.242 1.00 0.00 O ATOM 675 CB LEU B 12 -5.018 1.566 1.065 1.00 0.00 C ATOM 676 CG LEU B 12 -5.492 0.793 2.286 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.485 -0.282 1.885 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.297 0.175 2.991 1.00 0.00 C ATOM 0 H LEU B 12 -6.214 3.653 1.617 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.639 2.710 2.230 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.880 1.785 0.435 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.353 0.927 0.484 1.00 0.00 H new ATOM 0 HG LEU B 12 -5.994 1.479 2.968 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -6.812 -0.824 2.772 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.347 0.180 1.403 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.010 -0.975 1.191 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.637 -0.379 3.866 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.783 -0.503 2.310 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.612 0.963 3.304 1.00 0.00 H new ATOM 690 N LYS B 13 -4.118 3.719 -0.887 1.00 0.00 N ATOM 691 CA LYS B 13 -3.422 4.158 -2.092 1.00 0.00 C ATOM 692 C LYS B 13 -2.444 5.277 -1.780 1.00 0.00 C ATOM 693 O LYS B 13 -1.351 5.318 -2.332 1.00 0.00 O ATOM 694 CB LYS B 13 -4.410 4.603 -3.167 1.00 0.00 C ATOM 695 CG LYS B 13 -4.711 3.519 -4.193 1.00 0.00 C ATOM 696 CD LYS B 13 -5.320 2.282 -3.550 1.00 0.00 C ATOM 697 CE LYS B 13 -5.291 1.081 -4.487 1.00 0.00 C ATOM 698 NZ LYS B 13 -5.934 1.356 -5.801 1.00 0.00 N ATOM 0 H LYS B 13 -5.135 3.771 -0.945 1.00 0.00 H new ATOM 0 HA LYS B 13 -2.860 3.306 -2.475 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -5.341 4.911 -2.690 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -4.009 5.478 -3.679 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.395 3.911 -4.945 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -3.792 3.244 -4.711 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.776 2.043 -2.636 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -6.350 2.493 -3.262 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -4.257 0.779 -4.651 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -5.796 0.242 -4.009 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -6.485 0.526 -6.098 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -6.566 2.178 -5.713 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -5.201 1.557 -6.511 1.00 0.00 H new ATOM 712 N ALA B 14 -2.830 6.166 -0.879 1.00 0.00 N ATOM 713 CA ALA B 14 -1.963 7.268 -0.482 1.00 0.00 C ATOM 714 C ALA B 14 -0.685 6.733 0.160 1.00 0.00 C ATOM 715 O ALA B 14 0.417 7.198 -0.142 1.00 0.00 O ATOM 716 CB ALA B 14 -2.691 8.205 0.471 1.00 0.00 C ATOM 0 H ALA B 14 -3.735 6.148 -0.409 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.691 7.833 -1.373 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.027 9.021 0.756 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.575 8.611 -0.022 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.993 7.655 1.362 1.00 0.00 H new ATOM 722 N ARG B 15 -0.839 5.741 1.032 1.00 0.00 N ATOM 723 CA ARG B 15 0.300 5.126 1.702 1.00 0.00 C ATOM 724 C ARG B 15 1.054 4.223 0.726 1.00 0.00 C ATOM 725 O ARG B 15 2.282 4.159 0.744 1.00 0.00 O ATOM 726 CB ARG B 15 -0.171 4.314 2.916 1.00 0.00 C ATOM 727 CG ARG B 15 0.956 3.661 3.705 1.00 0.00 C ATOM 728 CD ARG B 15 1.733 4.672 4.533 1.00 0.00 C ATOM 729 NE ARG B 15 2.804 4.034 5.303 1.00 0.00 N ATOM 730 CZ ARG B 15 3.579 4.675 6.178 1.00 0.00 C ATOM 731 NH1 ARG B 15 3.371 5.958 6.442 1.00 0.00 N ATOM 732 NH2 ARG B 15 4.551 4.017 6.800 1.00 0.00 N ATOM 0 H ARG B 15 -1.743 5.346 1.291 1.00 0.00 H new ATOM 0 HA ARG B 15 0.971 5.913 2.048 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -0.733 4.969 3.581 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -0.858 3.539 2.576 1.00 0.00 H new ATOM 0 HG2 ARG B 15 0.542 2.896 4.362 1.00 0.00 H new ATOM 0 HG3 ARG B 15 1.635 3.157 3.017 1.00 0.00 H new ATOM 0 HD2 ARG B 15 2.159 5.430 3.876 1.00 0.00 H new ATOM 0 HD3 ARG B 15 1.053 5.186 5.212 1.00 0.00 H new ATOM 0 HE ARG B 15 2.967 3.037 5.161 1.00 0.00 H new ATOM 0 HH11 ARG B 15 2.615 6.459 5.975 1.00 0.00 H new ATOM 0 HH12 ARG B 15 3.967 6.444 7.112 1.00 0.00 H new ATOM 0 HH21 ARG B 15 4.701 3.027 6.607 1.00 0.00 H new ATOM 0 HH22 ARG B 15 5.147 4.502 7.471 1.00 0.00 H new ATOM 746 N ASN B 16 0.304 3.540 -0.129 1.00 0.00 N ATOM 747 CA ASN B 16 0.865 2.642 -1.126 1.00 0.00 C ATOM 748 C ASN B 16 1.709 3.415 -2.123 1.00 0.00 C ATOM 749 O ASN B 16 2.812 3.005 -2.462 1.00 0.00 O ATOM 750 CB ASN B 16 -0.262 1.907 -1.864 1.00 0.00 C ATOM 751 CG ASN B 16 -0.765 0.678 -1.126 1.00 0.00 C ATOM 752 OD1 ASN B 16 -1.158 0.751 0.036 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.780 -0.460 -1.804 1.00 0.00 N ATOM 0 H ASN B 16 -0.714 3.595 -0.149 1.00 0.00 H new ATOM 0 HA ASN B 16 1.498 1.915 -0.618 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.094 2.594 -2.019 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.093 1.609 -2.850 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.126 -1.312 -1.363 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.446 -0.484 -2.767 1.00 0.00 H new ATOM 760 N TYR B 17 1.177 4.536 -2.579 1.00 0.00 N ATOM 761 CA TYR B 17 1.862 5.386 -3.535 1.00 0.00 C ATOM 762 C TYR B 17 3.197 5.853 -2.965 1.00 0.00 C ATOM 763 O TYR B 17 4.218 5.823 -3.652 1.00 0.00 O ATOM 764 CB TYR B 17 0.979 6.586 -3.874 1.00 0.00 C ATOM 765 CG TYR B 17 1.183 7.141 -5.269 1.00 0.00 C ATOM 766 CD1 TYR B 17 2.098 6.570 -6.148 1.00 0.00 C ATOM 767 CD2 TYR B 17 0.441 8.228 -5.712 1.00 0.00 C ATOM 768 CE1 TYR B 17 2.269 7.072 -7.425 1.00 0.00 C ATOM 769 CE2 TYR B 17 0.604 8.732 -6.987 1.00 0.00 C ATOM 770 CZ TYR B 17 1.518 8.152 -7.839 1.00 0.00 C ATOM 771 OH TYR B 17 1.676 8.653 -9.112 1.00 0.00 O ATOM 0 H TYR B 17 0.260 4.881 -2.297 1.00 0.00 H new ATOM 0 HA TYR B 17 2.058 4.818 -4.445 1.00 0.00 H new ATOM 0 HB2 TYR B 17 -0.066 6.296 -3.761 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.170 7.378 -3.150 1.00 0.00 H new ATOM 0 HD1 TYR B 17 2.684 5.721 -5.828 1.00 0.00 H new ATOM 0 HD2 TYR B 17 -0.276 8.687 -5.048 1.00 0.00 H new ATOM 0 HE1 TYR B 17 2.987 6.621 -8.094 1.00 0.00 H new ATOM 0 HE2 TYR B 17 0.017 9.577 -7.315 1.00 0.00 H new ATOM 0 HH TYR B 17 1.071 9.413 -9.242 1.00 0.00 H new ATOM 781 N ALA B 18 3.183 6.270 -1.705 1.00 0.00 N ATOM 782 CA ALA B 18 4.395 6.733 -1.043 1.00 0.00 C ATOM 783 C ALA B 18 5.364 5.578 -0.803 1.00 0.00 C ATOM 784 O ALA B 18 6.567 5.701 -1.044 1.00 0.00 O ATOM 785 CB ALA B 18 4.048 7.412 0.273 1.00 0.00 C ATOM 0 H ALA B 18 2.346 6.297 -1.122 1.00 0.00 H new ATOM 0 HA ALA B 18 4.884 7.455 -1.696 1.00 0.00 H new ATOM 0 HB1 ALA B 18 4.962 7.754 0.758 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.398 8.266 0.082 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.535 6.704 0.924 1.00 0.00 H new ATOM 791 N ALA B 19 4.834 4.460 -0.324 1.00 0.00 N ATOM 792 CA ALA B 19 5.646 3.288 -0.039 1.00 0.00 C ATOM 793 C ALA B 19 6.288 2.730 -1.308 1.00 0.00 C ATOM 794 O ALA B 19 7.470 2.396 -1.306 1.00 0.00 O ATOM 795 CB ALA B 19 4.817 2.224 0.655 1.00 0.00 C ATOM 0 H ALA B 19 3.841 4.342 -0.125 1.00 0.00 H new ATOM 0 HA ALA B 19 6.450 3.594 0.630 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.440 1.354 0.861 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.427 2.621 1.592 1.00 0.00 H new ATOM 0 HB3 ALA B 19 3.987 1.932 0.011 1.00 0.00 H new ATOM 801 N LYS B 20 5.511 2.649 -2.389 1.00 0.00 N ATOM 802 CA LYS B 20 6.017 2.146 -3.668 1.00 0.00 C ATOM 803 C LYS B 20 7.223 2.959 -4.121 1.00 0.00 C ATOM 804 O LYS B 20 8.248 2.398 -4.515 1.00 0.00 O ATOM 805 CB LYS B 20 4.932 2.183 -4.751 1.00 0.00 C ATOM 806 CG LYS B 20 3.926 1.049 -4.647 1.00 0.00 C ATOM 807 CD LYS B 20 2.867 1.142 -5.730 1.00 0.00 C ATOM 808 CE LYS B 20 1.937 -0.060 -5.697 1.00 0.00 C ATOM 809 NZ LYS B 20 0.924 -0.016 -6.783 1.00 0.00 N ATOM 0 H LYS B 20 4.529 2.925 -2.405 1.00 0.00 H new ATOM 0 HA LYS B 20 6.318 1.109 -3.518 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.402 3.134 -4.690 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.408 2.146 -5.731 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.444 0.093 -4.725 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.449 1.074 -3.667 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.288 2.056 -5.598 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.347 1.207 -6.707 1.00 0.00 H new ATOM 0 HE2 LYS B 20 2.524 -0.974 -5.787 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.431 -0.100 -4.732 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 0.126 -0.636 -6.539 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 0.582 0.959 -6.899 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 1.354 -0.340 -7.673 1.00 0.00 H new ATOM 823 N GLN B 21 7.105 4.281 -4.038 1.00 0.00 N ATOM 824 CA GLN B 21 8.197 5.166 -4.419 1.00 0.00 C ATOM 825 C GLN B 21 9.395 4.918 -3.526 1.00 0.00 C ATOM 826 O GLN B 21 10.529 4.914 -3.991 1.00 0.00 O ATOM 827 CB GLN B 21 7.779 6.631 -4.325 1.00 0.00 C ATOM 828 CG GLN B 21 6.706 7.026 -5.321 1.00 0.00 C ATOM 829 CD GLN B 21 6.164 8.413 -5.058 1.00 0.00 C ATOM 830 OE1 GLN B 21 6.870 9.415 -5.202 1.00 0.00 O ATOM 831 NE2 GLN B 21 4.909 8.474 -4.655 1.00 0.00 N ATOM 0 H GLN B 21 6.266 4.760 -3.711 1.00 0.00 H new ATOM 0 HA GLN B 21 8.461 4.952 -5.455 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.417 6.832 -3.317 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.655 7.260 -4.481 1.00 0.00 H new ATOM 0 HG2 GLN B 21 7.116 6.984 -6.330 1.00 0.00 H new ATOM 0 HG3 GLN B 21 5.890 6.305 -5.278 1.00 0.00 H new ATOM 0 HE21 GLN B 21 4.365 7.618 -4.551 1.00 0.00 H new ATOM 0 HE22 GLN B 21 4.483 9.377 -4.448 1.00 0.00 H new ATOM 840 N LYS B 22 9.133 4.684 -2.250 1.00 0.00 N ATOM 841 CA LYS B 22 10.188 4.405 -1.290 1.00 0.00 C ATOM 842 C LYS B 22 10.921 3.130 -1.661 1.00 0.00 C ATOM 843 O LYS B 22 12.146 3.107 -1.696 1.00 0.00 O ATOM 844 CB LYS B 22 9.619 4.287 0.125 1.00 0.00 C ATOM 845 CG LYS B 22 9.629 5.594 0.894 1.00 0.00 C ATOM 846 CD LYS B 22 11.052 6.068 1.138 1.00 0.00 C ATOM 847 CE LYS B 22 11.767 5.216 2.176 1.00 0.00 C ATOM 848 NZ LYS B 22 11.235 5.439 3.544 1.00 0.00 N ATOM 0 H LYS B 22 8.193 4.682 -1.854 1.00 0.00 H new ATOM 0 HA LYS B 22 10.892 5.237 -1.313 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.595 3.917 0.066 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.195 3.545 0.678 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.079 6.353 0.337 1.00 0.00 H new ATOM 0 HG3 LYS B 22 9.116 5.464 1.847 1.00 0.00 H new ATOM 0 HD2 LYS B 22 11.609 6.041 0.201 1.00 0.00 H new ATOM 0 HD3 LYS B 22 11.036 7.106 1.470 1.00 0.00 H new ATOM 0 HE2 LYS B 22 11.663 4.163 1.914 1.00 0.00 H new ATOM 0 HE3 LYS B 22 12.833 5.444 2.160 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 11.854 4.973 4.238 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 11.200 6.460 3.741 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 10.277 5.040 3.613 1.00 0.00 H new ATOM 862 N VAL B 23 10.171 2.074 -1.943 1.00 0.00 N ATOM 863 CA VAL B 23 10.768 0.799 -2.314 1.00 0.00 C ATOM 864 C VAL B 23 11.651 0.939 -3.549 1.00 0.00 C ATOM 865 O VAL B 23 12.786 0.462 -3.567 1.00 0.00 O ATOM 866 CB VAL B 23 9.712 -0.289 -2.595 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.396 -1.618 -2.873 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.738 -0.417 -1.437 1.00 0.00 C ATOM 0 H VAL B 23 9.151 2.075 -1.922 1.00 0.00 H new ATOM 0 HA VAL B 23 11.368 0.494 -1.456 1.00 0.00 H new ATOM 0 HB VAL B 23 9.141 0.004 -3.476 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.643 -2.381 -3.070 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.047 -1.518 -3.742 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.990 -1.910 -2.007 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.005 -1.191 -1.662 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.282 -0.685 -0.532 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.227 0.534 -1.285 1.00 0.00 H new ATOM 878 N GLN B 24 11.129 1.589 -4.584 1.00 0.00 N ATOM 879 CA GLN B 24 11.884 1.769 -5.816 1.00 0.00 C ATOM 880 C GLN B 24 13.040 2.740 -5.611 1.00 0.00 C ATOM 881 O GLN B 24 14.092 2.604 -6.237 1.00 0.00 O ATOM 882 CB GLN B 24 10.969 2.235 -6.950 1.00 0.00 C ATOM 883 CG GLN B 24 9.772 1.321 -7.154 1.00 0.00 C ATOM 884 CD GLN B 24 9.409 1.130 -8.612 1.00 0.00 C ATOM 885 OE1 GLN B 24 9.183 2.094 -9.345 1.00 0.00 O ATOM 886 NE2 GLN B 24 9.356 -0.120 -9.043 1.00 0.00 N ATOM 0 H GLN B 24 10.194 1.996 -4.594 1.00 0.00 H new ATOM 0 HA GLN B 24 12.306 0.804 -6.098 1.00 0.00 H new ATOM 0 HB2 GLN B 24 10.617 3.244 -6.736 1.00 0.00 H new ATOM 0 HB3 GLN B 24 11.543 2.287 -7.875 1.00 0.00 H new ATOM 0 HG2 GLN B 24 9.985 0.349 -6.709 1.00 0.00 H new ATOM 0 HG3 GLN B 24 8.914 1.733 -6.623 1.00 0.00 H new ATOM 0 HE21 GLN B 24 9.550 -0.889 -8.402 1.00 0.00 H new ATOM 0 HE22 GLN B 24 9.121 -0.314 -10.016 1.00 0.00 H new ATOM 895 N ALA B 25 12.862 3.694 -4.706 1.00 0.00 N ATOM 896 CA ALA B 25 13.917 4.653 -4.405 1.00 0.00 C ATOM 897 C ALA B 25 15.038 3.937 -3.681 1.00 0.00 C ATOM 898 O ALA B 25 16.216 4.163 -3.948 1.00 0.00 O ATOM 899 CB ALA B 25 13.389 5.806 -3.565 1.00 0.00 C ATOM 0 H ALA B 25 12.003 3.824 -4.171 1.00 0.00 H new ATOM 0 HA ALA B 25 14.292 5.075 -5.337 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.199 6.505 -3.356 1.00 0.00 H new ATOM 0 HB2 ALA B 25 12.597 6.320 -4.110 1.00 0.00 H new ATOM 0 HB3 ALA B 25 12.992 5.420 -2.626 1.00 0.00 H new ATOM 905 N LEU B 26 14.647 3.053 -2.776 1.00 0.00 N ATOM 906 CA LEU B 26 15.593 2.268 -2.012 1.00 0.00 C ATOM 907 C LEU B 26 16.284 1.250 -2.912 1.00 0.00 C ATOM 908 O LEU B 26 17.455 0.944 -2.717 1.00 0.00 O ATOM 909 CB LEU B 26 14.888 1.573 -0.852 1.00 0.00 C ATOM 910 CG LEU B 26 14.338 2.506 0.226 1.00 0.00 C ATOM 911 CD1 LEU B 26 13.530 1.726 1.251 1.00 0.00 C ATOM 912 CD2 LEU B 26 15.474 3.257 0.898 1.00 0.00 C ATOM 0 H LEU B 26 13.670 2.863 -2.554 1.00 0.00 H new ATOM 0 HA LEU B 26 16.352 2.934 -1.602 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.065 0.979 -1.251 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.587 0.878 -0.387 1.00 0.00 H new ATOM 0 HG LEU B 26 13.674 3.230 -0.247 1.00 0.00 H new ATOM 0 HD11 LEU B 26 13.148 2.409 2.009 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.695 1.230 0.755 1.00 0.00 H new ATOM 0 HD13 LEU B 26 14.167 0.979 1.724 1.00 0.00 H new ATOM 0 HD21 LEU B 26 15.070 3.919 1.664 1.00 0.00 H new ATOM 0 HD22 LEU B 26 16.159 2.545 1.358 1.00 0.00 H new ATOM 0 HD23 LEU B 26 16.010 3.847 0.155 1.00 0.00 H new ATOM 924 N ARG B 27 15.568 0.743 -3.918 1.00 0.00 N ATOM 925 CA ARG B 27 16.156 -0.212 -4.850 1.00 0.00 C ATOM 926 C ARG B 27 17.210 0.498 -5.697 1.00 0.00 C ATOM 927 O ARG B 27 18.176 -0.101 -6.160 1.00 0.00 O ATOM 928 CB ARG B 27 15.091 -0.827 -5.761 1.00 0.00 C ATOM 929 CG ARG B 27 15.120 -2.344 -5.780 1.00 0.00 C ATOM 930 CD ARG B 27 14.305 -2.921 -4.636 1.00 0.00 C ATOM 931 NE ARG B 27 14.705 -4.289 -4.306 1.00 0.00 N ATOM 932 CZ ARG B 27 13.981 -5.112 -3.551 1.00 0.00 C ATOM 933 NH1 ARG B 27 12.751 -4.765 -3.196 1.00 0.00 N ATOM 934 NH2 ARG B 27 14.468 -6.293 -3.185 1.00 0.00 N ATOM 0 H ARG B 27 14.593 0.976 -4.104 1.00 0.00 H new ATOM 0 HA ARG B 27 16.615 -1.018 -4.277 1.00 0.00 H new ATOM 0 HB2 ARG B 27 14.106 -0.494 -5.434 1.00 0.00 H new ATOM 0 HB3 ARG B 27 15.232 -0.455 -6.776 1.00 0.00 H new ATOM 0 HG2 ARG B 27 14.727 -2.706 -6.730 1.00 0.00 H new ATOM 0 HG3 ARG B 27 16.150 -2.692 -5.708 1.00 0.00 H new ATOM 0 HD2 ARG B 27 14.420 -2.289 -3.756 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.248 -2.908 -4.902 1.00 0.00 H new ATOM 0 HE ARG B 27 15.591 -4.632 -4.676 1.00 0.00 H new ATOM 0 HH11 ARG B 27 12.365 -3.872 -3.502 1.00 0.00 H new ATOM 0 HH12 ARG B 27 12.191 -5.391 -2.618 1.00 0.00 H new ATOM 0 HH21 ARG B 27 15.402 -6.574 -3.483 1.00 0.00 H new ATOM 0 HH22 ARG B 27 13.908 -6.919 -2.606 1.00 0.00 H new ATOM 948 N HIS B 28 17.020 1.793 -5.874 1.00 0.00 N ATOM 949 CA HIS B 28 17.950 2.616 -6.631 1.00 0.00 C ATOM 950 C HIS B 28 19.136 2.973 -5.739 1.00 0.00 C ATOM 951 O HIS B 28 20.294 2.952 -6.160 1.00 0.00 O ATOM 952 CB HIS B 28 17.238 3.891 -7.087 1.00 0.00 C ATOM 953 CG HIS B 28 18.101 4.847 -7.855 1.00 0.00 C ATOM 954 ND1 HIS B 28 18.515 4.645 -9.154 1.00 0.00 N ATOM 955 CD2 HIS B 28 18.643 6.032 -7.471 1.00 0.00 C ATOM 956 CE1 HIS B 28 19.280 5.683 -9.509 1.00 0.00 C ATOM 957 NE2 HIS B 28 19.388 6.555 -8.522 1.00 0.00 N ATOM 0 H HIS B 28 16.220 2.304 -5.499 1.00 0.00 H new ATOM 0 HA HIS B 28 18.306 2.072 -7.506 1.00 0.00 H new ATOM 0 HB2 HIS B 28 16.385 3.614 -7.707 1.00 0.00 H new ATOM 0 HB3 HIS B 28 16.842 4.404 -6.210 1.00 0.00 H new ATOM 0 HD2 HIS B 28 18.515 6.494 -6.503 1.00 0.00 H new ATOM 0 HE1 HIS B 28 19.748 5.794 -10.476 1.00 0.00 H new ATOM 0 HE2 HIS B 28 19.910 7.431 -8.530 1.00 0.00 H new ATOM 965 N LYS B 29 18.809 3.311 -4.501 1.00 0.00 N ATOM 966 CA LYS B 29 19.786 3.705 -3.496 1.00 0.00 C ATOM 967 C LYS B 29 20.671 2.536 -3.059 1.00 0.00 C ATOM 968 O LYS B 29 21.883 2.695 -2.909 1.00 0.00 O ATOM 969 CB LYS B 29 19.042 4.292 -2.291 1.00 0.00 C ATOM 970 CG LYS B 29 19.932 4.764 -1.154 1.00 0.00 C ATOM 971 CD LYS B 29 19.098 5.341 -0.022 1.00 0.00 C ATOM 972 CE LYS B 29 19.960 5.738 1.162 1.00 0.00 C ATOM 973 NZ LYS B 29 19.159 6.334 2.260 1.00 0.00 N ATOM 0 H LYS B 29 17.847 3.320 -4.162 1.00 0.00 H new ATOM 0 HA LYS B 29 20.448 4.452 -3.933 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.437 5.132 -2.631 1.00 0.00 H new ATOM 0 HB3 LYS B 29 18.355 3.539 -1.906 1.00 0.00 H new ATOM 0 HG2 LYS B 29 20.530 3.931 -0.784 1.00 0.00 H new ATOM 0 HG3 LYS B 29 20.629 5.518 -1.520 1.00 0.00 H new ATOM 0 HD2 LYS B 29 18.549 6.212 -0.381 1.00 0.00 H new ATOM 0 HD3 LYS B 29 18.358 4.607 0.296 1.00 0.00 H new ATOM 0 HE2 LYS B 29 20.490 4.861 1.535 1.00 0.00 H new ATOM 0 HE3 LYS B 29 20.716 6.452 0.836 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 19.787 6.591 3.048 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 18.674 7.186 1.913 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 18.454 5.644 2.590 1.00 0.00 H new