USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 505 hydrogens (10 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 ASN : amide:sc= 0.15 K(o=0.62,f=-3!) USER MOD Set 1.2: B 16 ASN : amide:sc= 0.473 K(o=0.62,f=-6.4!) USER MOD Set 2.1: A 17 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 21 GLN : amide:sc= -0.703 K(o=-0.7,f=-1.9!) USER MOD Single : A 4 GLN : amide:sc= 0.968 K(o=0.97,f=-0.2) USER MOD Single : A 7 LYS NZ :NH3+ -162:sc= -0.0281 (180deg=-0.239) USER MOD Single : A 11 GLN : amide:sc= -0.236 X(o=-0.24,f=-0.24) USER MOD Single : A 18 GLN : amide:sc= -0.0303 X(o=-0.03,f=-0.03) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 7 LYS NZ :NH3+ 147:sc= -1.05 (180deg=-2.89!) USER MOD Single : B 10 GLN : amide:sc= -1.65 K(o=-1.6,f=-0.091) USER MOD Single : B 13 LYS NZ :NH3+ 172:sc= -0.0137 (180deg=-0.106) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ 165:sc= 1.25 (180deg=1.15) USER MOD Single : B 21 GLN : amide:sc= 0.298 K(o=0.3,f=-0.23) USER MOD Single : B 22 LYS NZ :NH3+ -133:sc= 1.32 (180deg=0.254) USER MOD Single : B 24 GLN : amide:sc= -0.865 K(o=-0.86,f=-4!) USER MOD Single : B 28 HIS : no HD1:sc= 0 X(o=0,f=-0.0039) USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -19.282 0.543 -4.861 1.00 0.00 C HETATM 2 O ACE A 0 -19.512 0.979 -3.732 1.00 0.00 O HETATM 3 CH3 ACE A 0 -18.629 1.429 -5.918 1.00 0.00 C HETATM 0 H1 ACE A 0 -17.688 0.981 -6.238 1.00 0.00 H new HETATM 0 H2 ACE A 0 -19.296 1.524 -6.775 1.00 0.00 H new HETATM 0 H3 ACE A 0 -18.436 2.416 -5.497 1.00 0.00 H new ATOM 7 N GLU A 1 -19.581 -0.694 -5.235 1.00 0.00 N ATOM 8 CA GLU A 1 -20.213 -1.647 -4.328 1.00 0.00 C ATOM 9 C GLU A 1 -19.303 -1.963 -3.143 1.00 0.00 C ATOM 10 O GLU A 1 -18.077 -1.924 -3.264 1.00 0.00 O ATOM 11 CB GLU A 1 -20.542 -2.942 -5.074 1.00 0.00 C ATOM 12 CG GLU A 1 -21.233 -3.985 -4.211 1.00 0.00 C ATOM 13 CD GLU A 1 -21.366 -5.329 -4.899 1.00 0.00 C ATOM 14 OE1 GLU A 1 -20.718 -5.539 -5.944 1.00 0.00 O ATOM 15 OE2 GLU A 1 -22.103 -6.193 -4.382 1.00 0.00 O ATOM 0 H GLU A 1 -19.395 -1.064 -6.167 1.00 0.00 H new ATOM 0 HA GLU A 1 -21.131 -1.195 -3.952 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -21.180 -2.708 -5.926 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -19.620 -3.366 -5.473 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -20.673 -4.111 -3.285 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -22.224 -3.623 -3.937 1.00 0.00 H new ATOM 22 N VAL A 2 -19.915 -2.292 -2.006 1.00 0.00 N ATOM 23 CA VAL A 2 -19.173 -2.636 -0.799 1.00 0.00 C ATOM 24 C VAL A 2 -18.184 -3.765 -1.081 1.00 0.00 C ATOM 25 O VAL A 2 -17.004 -3.659 -0.757 1.00 0.00 O ATOM 26 CB VAL A 2 -20.123 -3.071 0.338 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.341 -3.356 1.609 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.193 -2.022 0.593 1.00 0.00 C ATOM 0 H VAL A 2 -20.929 -2.327 -1.898 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.631 -1.744 -0.485 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.621 -3.988 0.024 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -20.028 -3.661 2.398 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.624 -4.156 1.423 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.809 -2.456 1.919 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -21.846 -2.357 1.399 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.720 -1.082 0.876 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.781 -1.874 -0.313 1.00 0.00 H new ATOM 38 N ALA A 3 -18.679 -4.835 -1.696 1.00 0.00 N ATOM 39 CA ALA A 3 -17.850 -5.985 -2.032 1.00 0.00 C ATOM 40 C ALA A 3 -16.683 -5.582 -2.926 1.00 0.00 C ATOM 41 O ALA A 3 -15.560 -6.059 -2.755 1.00 0.00 O ATOM 42 CB ALA A 3 -18.688 -7.056 -2.710 1.00 0.00 C ATOM 0 H ALA A 3 -19.656 -4.928 -1.973 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.440 -6.388 -1.106 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -18.057 -7.910 -2.956 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.484 -7.375 -2.037 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -19.125 -6.652 -3.624 1.00 0.00 H new ATOM 48 N GLN A 4 -16.950 -4.686 -3.868 1.00 0.00 N ATOM 49 CA GLN A 4 -15.920 -4.203 -4.779 1.00 0.00 C ATOM 50 C GLN A 4 -14.841 -3.477 -4.001 1.00 0.00 C ATOM 51 O GLN A 4 -13.648 -3.734 -4.169 1.00 0.00 O ATOM 52 CB GLN A 4 -16.514 -3.248 -5.808 1.00 0.00 C ATOM 53 CG GLN A 4 -17.633 -3.855 -6.635 1.00 0.00 C ATOM 54 CD GLN A 4 -17.301 -5.243 -7.142 1.00 0.00 C ATOM 55 OE1 GLN A 4 -16.273 -5.456 -7.781 1.00 0.00 O ATOM 56 NE2 GLN A 4 -18.181 -6.189 -6.865 1.00 0.00 N ATOM 0 H GLN A 4 -17.872 -4.279 -4.021 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.493 -5.063 -5.294 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.893 -2.365 -5.294 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.722 -2.912 -6.477 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.540 -3.900 -6.033 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -17.846 -3.204 -7.483 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -19.020 -5.964 -6.331 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -18.021 -7.144 -7.185 1.00 0.00 H new ATOM 65 N LEU A 5 -15.285 -2.576 -3.142 1.00 0.00 N ATOM 66 CA LEU A 5 -14.400 -1.795 -2.309 1.00 0.00 C ATOM 67 C LEU A 5 -13.612 -2.701 -1.373 1.00 0.00 C ATOM 68 O LEU A 5 -12.425 -2.491 -1.166 1.00 0.00 O ATOM 69 CB LEU A 5 -15.219 -0.776 -1.525 1.00 0.00 C ATOM 70 CG LEU A 5 -15.882 0.310 -2.372 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.827 1.135 -1.520 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.830 1.200 -3.022 1.00 0.00 C ATOM 0 H LEU A 5 -16.274 -2.368 -3.005 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.683 -1.265 -2.936 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.993 -1.305 -0.969 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.570 -0.298 -0.791 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.457 -0.170 -3.164 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.293 1.905 -2.135 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.599 0.488 -1.102 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.270 1.605 -0.710 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.322 1.967 -3.621 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.227 1.675 -2.248 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.188 0.596 -3.663 1.00 0.00 H new ATOM 84 N GLU A 6 -14.271 -3.724 -0.835 1.00 0.00 N ATOM 85 CA GLU A 6 -13.619 -4.682 0.056 1.00 0.00 C ATOM 86 C GLU A 6 -12.485 -5.393 -0.671 1.00 0.00 C ATOM 87 O GLU A 6 -11.409 -5.604 -0.111 1.00 0.00 O ATOM 88 CB GLU A 6 -14.636 -5.702 0.578 1.00 0.00 C ATOM 89 CG GLU A 6 -15.498 -5.174 1.713 1.00 0.00 C ATOM 90 CD GLU A 6 -14.736 -5.079 3.024 1.00 0.00 C ATOM 91 OE1 GLU A 6 -13.560 -5.507 3.067 1.00 0.00 O ATOM 92 OE2 GLU A 6 -15.317 -4.615 4.029 1.00 0.00 O ATOM 0 H GLU A 6 -15.260 -3.912 -1.001 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.203 -4.139 0.905 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.282 -6.012 -0.244 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.105 -6.591 0.919 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.881 -4.189 1.447 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.361 -5.827 1.844 1.00 0.00 H new ATOM 99 N LYS A 7 -12.722 -5.737 -1.931 1.00 0.00 N ATOM 100 CA LYS A 7 -11.712 -6.394 -2.744 1.00 0.00 C ATOM 101 C LYS A 7 -10.558 -5.433 -3.008 1.00 0.00 C ATOM 102 O LYS A 7 -9.390 -5.816 -2.962 1.00 0.00 O ATOM 103 CB LYS A 7 -12.317 -6.870 -4.067 1.00 0.00 C ATOM 104 CG LYS A 7 -13.284 -8.030 -3.914 1.00 0.00 C ATOM 105 CD LYS A 7 -14.036 -8.295 -5.202 1.00 0.00 C ATOM 106 CE LYS A 7 -14.747 -9.641 -5.166 1.00 0.00 C ATOM 107 NZ LYS A 7 -13.784 -10.778 -5.205 1.00 0.00 N ATOM 0 H LYS A 7 -13.607 -5.571 -2.410 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.336 -7.264 -2.205 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.836 -6.036 -4.540 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.511 -7.166 -4.739 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -12.737 -8.926 -3.619 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.993 -7.812 -3.115 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -14.765 -7.502 -5.369 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -13.341 -8.272 -6.042 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -15.352 -9.708 -4.262 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -15.430 -9.714 -6.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -14.284 -11.647 -5.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -13.034 -10.574 -5.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -13.362 -10.908 -4.263 1.00 0.00 H new ATOM 121 N GLU A 8 -10.907 -4.183 -3.273 1.00 0.00 N ATOM 122 CA GLU A 8 -9.933 -3.137 -3.543 1.00 0.00 C ATOM 123 C GLU A 8 -9.116 -2.818 -2.289 1.00 0.00 C ATOM 124 O GLU A 8 -7.895 -2.663 -2.352 1.00 0.00 O ATOM 125 CB GLU A 8 -10.674 -1.892 -4.041 1.00 0.00 C ATOM 126 CG GLU A 8 -9.777 -0.733 -4.427 1.00 0.00 C ATOM 127 CD GLU A 8 -8.958 -1.004 -5.668 1.00 0.00 C ATOM 128 OE1 GLU A 8 -8.106 -1.910 -5.643 1.00 0.00 O ATOM 129 OE2 GLU A 8 -9.155 -0.299 -6.679 1.00 0.00 O ATOM 0 H GLU A 8 -11.876 -3.865 -3.307 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.236 -3.477 -4.309 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.280 -2.168 -4.904 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.360 -1.559 -3.263 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.389 0.154 -4.590 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.106 -0.509 -3.598 1.00 0.00 H new ATOM 136 N VAL A 9 -9.789 -2.740 -1.144 1.00 0.00 N ATOM 137 CA VAL A 9 -9.118 -2.464 0.116 1.00 0.00 C ATOM 138 C VAL A 9 -8.154 -3.601 0.434 1.00 0.00 C ATOM 139 O VAL A 9 -7.021 -3.368 0.849 1.00 0.00 O ATOM 140 CB VAL A 9 -10.126 -2.277 1.282 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.405 -2.188 2.620 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.968 -1.028 1.067 1.00 0.00 C ATOM 0 H VAL A 9 -10.798 -2.865 -1.066 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.569 -1.528 0.009 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.780 -3.149 1.297 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.135 -2.057 3.419 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.841 -3.105 2.791 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.722 -1.338 2.610 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.668 -0.914 1.895 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.318 -0.155 1.019 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.522 -1.119 0.133 1.00 0.00 H new ATOM 152 N ALA A 10 -8.603 -4.828 0.201 1.00 0.00 N ATOM 153 CA ALA A 10 -7.776 -6.004 0.436 1.00 0.00 C ATOM 154 C ALA A 10 -6.618 -6.051 -0.553 1.00 0.00 C ATOM 155 O ALA A 10 -5.555 -6.601 -0.261 1.00 0.00 O ATOM 156 CB ALA A 10 -8.610 -7.271 0.342 1.00 0.00 C ATOM 0 H ALA A 10 -9.538 -5.034 -0.151 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.364 -5.938 1.443 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.975 -8.139 0.520 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.402 -7.241 1.090 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.052 -7.343 -0.652 1.00 0.00 H new ATOM 162 N GLN A 11 -6.831 -5.455 -1.719 1.00 0.00 N ATOM 163 CA GLN A 11 -5.817 -5.405 -2.752 1.00 0.00 C ATOM 164 C GLN A 11 -4.703 -4.471 -2.311 1.00 0.00 C ATOM 165 O GLN A 11 -3.521 -4.824 -2.333 1.00 0.00 O ATOM 166 CB GLN A 11 -6.424 -4.889 -4.061 1.00 0.00 C ATOM 167 CG GLN A 11 -5.518 -5.060 -5.268 1.00 0.00 C ATOM 168 CD GLN A 11 -5.099 -6.500 -5.481 1.00 0.00 C ATOM 169 OE1 GLN A 11 -5.937 -7.376 -5.691 1.00 0.00 O ATOM 170 NE2 GLN A 11 -3.802 -6.757 -5.418 1.00 0.00 N ATOM 0 H GLN A 11 -7.707 -4.997 -1.970 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.420 -6.407 -2.915 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.362 -5.412 -4.246 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.665 -3.832 -3.947 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.033 -4.700 -6.158 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.629 -4.442 -5.141 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.140 -6.001 -5.242 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.464 -7.711 -5.546 1.00 0.00 H new ATOM 179 N ALA A 12 -5.105 -3.275 -1.907 1.00 0.00 N ATOM 180 CA ALA A 12 -4.174 -2.258 -1.456 1.00 0.00 C ATOM 181 C ALA A 12 -3.476 -2.678 -0.174 1.00 0.00 C ATOM 182 O ALA A 12 -2.270 -2.504 -0.044 1.00 0.00 O ATOM 183 CB ALA A 12 -4.887 -0.933 -1.271 1.00 0.00 C ATOM 0 H ALA A 12 -6.083 -2.985 -1.884 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.410 -2.137 -2.223 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.175 -0.181 -0.932 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.323 -0.619 -2.219 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.677 -1.045 -0.528 1.00 0.00 H new ATOM 189 N GLU A 13 -4.234 -3.235 0.765 1.00 0.00 N ATOM 190 CA GLU A 13 -3.677 -3.682 2.035 1.00 0.00 C ATOM 191 C GLU A 13 -2.603 -4.744 1.823 1.00 0.00 C ATOM 192 O GLU A 13 -1.566 -4.725 2.487 1.00 0.00 O ATOM 193 CB GLU A 13 -4.784 -4.214 2.942 1.00 0.00 C ATOM 194 CG GLU A 13 -5.556 -3.118 3.663 1.00 0.00 C ATOM 195 CD GLU A 13 -4.794 -2.528 4.836 1.00 0.00 C ATOM 196 OE1 GLU A 13 -3.601 -2.194 4.681 1.00 0.00 O ATOM 197 OE2 GLU A 13 -5.396 -2.376 5.922 1.00 0.00 O ATOM 0 H GLU A 13 -5.238 -3.387 0.669 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.209 -2.825 2.519 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.479 -4.805 2.346 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.347 -4.886 3.681 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.794 -2.324 2.956 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.503 -3.523 4.019 1.00 0.00 H new ATOM 204 N ALA A 14 -2.840 -5.659 0.883 1.00 0.00 N ATOM 205 CA ALA A 14 -1.868 -6.706 0.585 1.00 0.00 C ATOM 206 C ALA A 14 -0.608 -6.097 -0.007 1.00 0.00 C ATOM 207 O ALA A 14 0.501 -6.418 0.419 1.00 0.00 O ATOM 208 CB ALA A 14 -2.442 -7.745 -0.365 1.00 0.00 C ATOM 0 H ALA A 14 -3.690 -5.695 0.320 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.621 -7.208 1.520 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.691 -8.509 -0.565 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.319 -8.207 0.088 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.728 -7.264 -1.300 1.00 0.00 H new ATOM 214 N GLU A 15 -0.784 -5.202 -0.975 1.00 0.00 N ATOM 215 CA GLU A 15 0.348 -4.535 -1.600 1.00 0.00 C ATOM 216 C GLU A 15 1.085 -3.691 -0.572 1.00 0.00 C ATOM 217 O GLU A 15 2.302 -3.738 -0.483 1.00 0.00 O ATOM 218 CB GLU A 15 -0.100 -3.659 -2.768 1.00 0.00 C ATOM 219 CG GLU A 15 -0.099 -4.369 -4.111 1.00 0.00 C ATOM 220 CD GLU A 15 -0.506 -3.450 -5.242 1.00 0.00 C ATOM 221 OE1 GLU A 15 -1.674 -3.017 -5.270 1.00 0.00 O ATOM 222 OE2 GLU A 15 0.346 -3.124 -6.093 1.00 0.00 O ATOM 0 H GLU A 15 -1.695 -4.925 -1.340 1.00 0.00 H new ATOM 0 HA GLU A 15 1.019 -5.301 -1.990 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.105 -3.288 -2.566 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.555 -2.789 -2.828 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.896 -4.768 -4.309 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.781 -5.219 -4.072 1.00 0.00 H new ATOM 229 N ASN A 16 0.329 -2.936 0.209 1.00 0.00 N ATOM 230 CA ASN A 16 0.897 -2.079 1.247 1.00 0.00 C ATOM 231 C ASN A 16 1.758 -2.906 2.192 1.00 0.00 C ATOM 232 O ASN A 16 2.850 -2.493 2.584 1.00 0.00 O ATOM 233 CB ASN A 16 -0.236 -1.388 2.017 1.00 0.00 C ATOM 234 CG ASN A 16 0.193 -0.121 2.738 1.00 0.00 C ATOM 235 OD1 ASN A 16 1.091 -0.134 3.582 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.464 0.986 2.413 1.00 0.00 N ATOM 0 H ASN A 16 -0.688 -2.897 0.145 1.00 0.00 H new ATOM 0 HA ASN A 16 1.526 -1.318 0.785 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.039 -1.144 1.321 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.647 -2.087 2.745 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.232 1.869 2.868 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.201 0.953 1.709 1.00 0.00 H new ATOM 243 N TYR A 17 1.262 -4.091 2.519 1.00 0.00 N ATOM 244 CA TYR A 17 1.969 -5.016 3.390 1.00 0.00 C ATOM 245 C TYR A 17 3.341 -5.374 2.822 1.00 0.00 C ATOM 246 O TYR A 17 4.347 -5.358 3.533 1.00 0.00 O ATOM 247 CB TYR A 17 1.159 -6.307 3.566 1.00 0.00 C ATOM 248 CG TYR A 17 2.001 -7.472 4.046 1.00 0.00 C ATOM 249 CD1 TYR A 17 2.596 -7.455 5.299 1.00 0.00 C ATOM 250 CD2 TYR A 17 2.223 -8.573 3.228 1.00 0.00 C ATOM 251 CE1 TYR A 17 3.394 -8.498 5.728 1.00 0.00 C ATOM 252 CE2 TYR A 17 3.015 -9.625 3.650 1.00 0.00 C ATOM 253 CZ TYR A 17 3.598 -9.585 4.901 1.00 0.00 C ATOM 254 OH TYR A 17 4.403 -10.622 5.323 1.00 0.00 O ATOM 0 H TYR A 17 0.361 -4.436 2.189 1.00 0.00 H new ATOM 0 HA TYR A 17 2.099 -4.522 4.353 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.353 -6.130 4.279 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.693 -6.569 2.616 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.432 -6.610 5.952 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.770 -8.608 2.248 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.855 -8.463 6.704 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.177 -10.475 3.003 1.00 0.00 H new ATOM 0 HH TYR A 17 4.443 -11.310 4.626 1.00 0.00 H new ATOM 264 N GLN A 18 3.369 -5.717 1.542 1.00 0.00 N ATOM 265 CA GLN A 18 4.615 -6.111 0.896 1.00 0.00 C ATOM 266 C GLN A 18 5.505 -4.907 0.614 1.00 0.00 C ATOM 267 O GLN A 18 6.727 -5.040 0.557 1.00 0.00 O ATOM 268 CB GLN A 18 4.345 -6.934 -0.370 1.00 0.00 C ATOM 269 CG GLN A 18 3.149 -6.474 -1.174 1.00 0.00 C ATOM 270 CD GLN A 18 3.006 -7.216 -2.483 1.00 0.00 C ATOM 271 OE1 GLN A 18 3.890 -7.175 -3.336 1.00 0.00 O ATOM 272 NE2 GLN A 18 1.889 -7.906 -2.647 1.00 0.00 N ATOM 0 H GLN A 18 2.551 -5.731 0.933 1.00 0.00 H new ATOM 0 HA GLN A 18 5.161 -6.751 1.589 1.00 0.00 H new ATOM 0 HB2 GLN A 18 5.229 -6.899 -1.006 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.197 -7.976 -0.086 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.244 -6.612 -0.582 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.240 -5.406 -1.374 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.181 -7.913 -1.913 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.736 -8.431 -3.508 1.00 0.00 H new ATOM 281 N LEU A 19 4.905 -3.729 0.484 1.00 0.00 N ATOM 282 CA LEU A 19 5.685 -2.520 0.261 1.00 0.00 C ATOM 283 C LEU A 19 6.468 -2.212 1.523 1.00 0.00 C ATOM 284 O LEU A 19 7.672 -1.984 1.475 1.00 0.00 O ATOM 285 CB LEU A 19 4.796 -1.328 -0.096 1.00 0.00 C ATOM 286 CG LEU A 19 3.846 -1.536 -1.274 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.146 -0.241 -1.617 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.579 -2.082 -2.486 1.00 0.00 C ATOM 0 H LEU A 19 3.896 -3.587 0.528 1.00 0.00 H new ATOM 0 HA LEU A 19 6.357 -2.690 -0.580 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.205 -1.064 0.781 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.437 -0.474 -0.317 1.00 0.00 H new ATOM 0 HG LEU A 19 3.099 -2.273 -0.978 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.472 -0.403 -2.458 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.574 0.103 -0.755 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.886 0.513 -1.886 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.874 -2.219 -3.306 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.356 -1.380 -2.788 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.034 -3.040 -2.235 1.00 0.00 H new ATOM 300 N GLU A 20 5.774 -2.248 2.660 1.00 0.00 N ATOM 301 CA GLU A 20 6.404 -2.008 3.950 1.00 0.00 C ATOM 302 C GLU A 20 7.427 -3.100 4.244 1.00 0.00 C ATOM 303 O GLU A 20 8.462 -2.846 4.859 1.00 0.00 O ATOM 304 CB GLU A 20 5.350 -1.957 5.061 1.00 0.00 C ATOM 305 CG GLU A 20 4.534 -0.677 5.062 1.00 0.00 C ATOM 306 CD GLU A 20 5.330 0.526 5.530 1.00 0.00 C ATOM 307 OE1 GLU A 20 6.467 0.349 6.010 1.00 0.00 O ATOM 308 OE2 GLU A 20 4.811 1.658 5.438 1.00 0.00 O ATOM 0 H GLU A 20 4.774 -2.442 2.710 1.00 0.00 H new ATOM 0 HA GLU A 20 6.915 -1.046 3.914 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.677 -2.808 4.952 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.845 -2.064 6.026 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.159 -0.490 4.056 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.665 -0.806 5.707 1.00 0.00 H new ATOM 315 N GLN A 21 7.133 -4.312 3.784 1.00 0.00 N ATOM 316 CA GLN A 21 8.023 -5.447 3.975 1.00 0.00 C ATOM 317 C GLN A 21 9.339 -5.200 3.240 1.00 0.00 C ATOM 318 O GLN A 21 10.425 -5.390 3.797 1.00 0.00 O ATOM 319 CB GLN A 21 7.354 -6.724 3.456 1.00 0.00 C ATOM 320 CG GLN A 21 8.051 -8.004 3.881 1.00 0.00 C ATOM 321 CD GLN A 21 8.068 -8.190 5.385 1.00 0.00 C ATOM 322 OE1 GLN A 21 8.805 -7.509 6.101 1.00 0.00 O ATOM 323 NE2 GLN A 21 7.236 -9.094 5.875 1.00 0.00 N ATOM 0 H GLN A 21 6.278 -4.532 3.273 1.00 0.00 H new ATOM 0 HA GLN A 21 8.232 -5.568 5.038 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.323 -6.750 3.808 1.00 0.00 H new ATOM 0 HB3 GLN A 21 7.318 -6.686 2.367 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.551 -8.855 3.420 1.00 0.00 H new ATOM 0 HG3 GLN A 21 9.075 -7.996 3.509 1.00 0.00 H new ATOM 0 HE21 GLN A 21 6.644 -9.636 5.246 1.00 0.00 H new ATOM 0 HE22 GLN A 21 7.187 -9.249 6.882 1.00 0.00 H new ATOM 332 N GLU A 22 9.224 -4.754 1.994 1.00 0.00 N ATOM 333 CA GLU A 22 10.381 -4.450 1.169 1.00 0.00 C ATOM 334 C GLU A 22 11.106 -3.221 1.716 1.00 0.00 C ATOM 335 O GLU A 22 12.331 -3.221 1.856 1.00 0.00 O ATOM 336 CB GLU A 22 9.935 -4.204 -0.273 1.00 0.00 C ATOM 337 CG GLU A 22 11.075 -3.943 -1.239 1.00 0.00 C ATOM 338 CD GLU A 22 11.833 -5.199 -1.613 1.00 0.00 C ATOM 339 OE1 GLU A 22 12.378 -5.865 -0.715 1.00 0.00 O ATOM 340 OE2 GLU A 22 11.884 -5.526 -2.817 1.00 0.00 O ATOM 0 H GLU A 22 8.329 -4.594 1.532 1.00 0.00 H new ATOM 0 HA GLU A 22 11.068 -5.296 1.188 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.370 -5.069 -0.620 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.255 -3.352 -0.291 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.679 -3.481 -2.144 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.766 -3.228 -0.792 1.00 0.00 H new ATOM 347 N VAL A 23 10.334 -2.184 2.040 1.00 0.00 N ATOM 348 CA VAL A 23 10.889 -0.955 2.588 1.00 0.00 C ATOM 349 C VAL A 23 11.674 -1.244 3.864 1.00 0.00 C ATOM 350 O VAL A 23 12.769 -0.726 4.048 1.00 0.00 O ATOM 351 CB VAL A 23 9.788 0.100 2.871 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.310 1.217 3.765 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.256 0.688 1.570 1.00 0.00 C ATOM 0 H VAL A 23 9.320 -2.175 1.931 1.00 0.00 H new ATOM 0 HA VAL A 23 11.563 -0.542 1.837 1.00 0.00 H new ATOM 0 HB VAL A 23 8.975 -0.407 3.390 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.515 1.941 3.945 1.00 0.00 H new ATOM 0 HG12 VAL A 23 10.641 0.798 4.715 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.148 1.713 3.276 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.485 1.426 1.793 1.00 0.00 H new ATOM 0 HG22 VAL A 23 10.071 1.167 1.027 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.831 -0.108 0.958 1.00 0.00 H new ATOM 363 N ALA A 24 11.120 -2.088 4.733 1.00 0.00 N ATOM 364 CA ALA A 24 11.789 -2.442 5.980 1.00 0.00 C ATOM 365 C ALA A 24 13.151 -3.056 5.703 1.00 0.00 C ATOM 366 O ALA A 24 14.140 -2.690 6.325 1.00 0.00 O ATOM 367 CB ALA A 24 10.952 -3.409 6.803 1.00 0.00 C ATOM 0 H ALA A 24 10.214 -2.537 4.596 1.00 0.00 H new ATOM 0 HA ALA A 24 11.919 -1.523 6.552 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.479 -3.652 7.725 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.994 -2.948 7.043 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.782 -4.321 6.231 1.00 0.00 H new ATOM 373 N GLN A 25 13.185 -3.983 4.757 1.00 0.00 N ATOM 374 CA GLN A 25 14.418 -4.657 4.374 1.00 0.00 C ATOM 375 C GLN A 25 15.444 -3.649 3.867 1.00 0.00 C ATOM 376 O GLN A 25 16.596 -3.662 4.285 1.00 0.00 O ATOM 377 CB GLN A 25 14.119 -5.703 3.296 1.00 0.00 C ATOM 378 CG GLN A 25 15.339 -6.486 2.838 1.00 0.00 C ATOM 379 CD GLN A 25 15.019 -7.455 1.716 1.00 0.00 C ATOM 380 OE1 GLN A 25 14.162 -8.330 1.857 1.00 0.00 O ATOM 381 NE2 GLN A 25 15.706 -7.311 0.592 1.00 0.00 N ATOM 0 H GLN A 25 12.363 -4.288 4.235 1.00 0.00 H new ATOM 0 HA GLN A 25 14.835 -5.156 5.249 1.00 0.00 H new ATOM 0 HB2 GLN A 25 13.375 -6.401 3.679 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.675 -5.205 2.434 1.00 0.00 H new ATOM 0 HG2 GLN A 25 16.109 -5.790 2.505 1.00 0.00 H new ATOM 0 HG3 GLN A 25 15.752 -7.037 3.683 1.00 0.00 H new ATOM 0 HE21 GLN A 25 16.407 -6.574 0.514 1.00 0.00 H new ATOM 0 HE22 GLN A 25 15.533 -7.937 -0.195 1.00 0.00 H new ATOM 390 N LEU A 26 15.012 -2.779 2.968 1.00 0.00 N ATOM 391 CA LEU A 26 15.895 -1.769 2.401 1.00 0.00 C ATOM 392 C LEU A 26 16.339 -0.750 3.457 1.00 0.00 C ATOM 393 O LEU A 26 17.527 -0.467 3.571 1.00 0.00 O ATOM 394 CB LEU A 26 15.214 -1.082 1.214 1.00 0.00 C ATOM 395 CG LEU A 26 14.843 -2.012 0.049 1.00 0.00 C ATOM 396 CD1 LEU A 26 14.106 -1.255 -1.046 1.00 0.00 C ATOM 397 CD2 LEU A 26 16.083 -2.677 -0.529 1.00 0.00 C ATOM 0 H LEU A 26 14.056 -2.751 2.614 1.00 0.00 H new ATOM 0 HA LEU A 26 16.796 -2.266 2.042 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.308 -0.591 1.569 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.874 -0.300 0.839 1.00 0.00 H new ATOM 0 HG LEU A 26 14.181 -2.782 0.444 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.857 -1.939 -1.857 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.190 -0.826 -0.639 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.742 -0.457 -1.428 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.795 -3.331 -1.352 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.769 -1.913 -0.895 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.575 -3.265 0.246 1.00 0.00 H new ATOM 409 N GLU A 27 15.397 -0.216 4.236 1.00 0.00 N ATOM 410 CA GLU A 27 15.721 0.760 5.285 1.00 0.00 C ATOM 411 C GLU A 27 16.669 0.150 6.318 1.00 0.00 C ATOM 412 O GLU A 27 17.635 0.785 6.747 1.00 0.00 O ATOM 413 CB GLU A 27 14.444 1.240 5.984 1.00 0.00 C ATOM 414 CG GLU A 27 13.534 2.079 5.104 1.00 0.00 C ATOM 415 CD GLU A 27 13.871 3.558 5.132 1.00 0.00 C ATOM 416 OE1 GLU A 27 15.054 3.914 4.960 1.00 0.00 O ATOM 417 OE2 GLU A 27 12.939 4.375 5.303 1.00 0.00 O ATOM 0 H GLU A 27 14.405 -0.440 4.163 1.00 0.00 H new ATOM 0 HA GLU A 27 16.212 1.610 4.812 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.889 0.372 6.339 1.00 0.00 H new ATOM 0 HB3 GLU A 27 14.721 1.823 6.863 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.598 1.718 4.078 1.00 0.00 H new ATOM 0 HG3 GLU A 27 12.502 1.942 5.426 1.00 0.00 H new ATOM 424 N HIS A 28 16.382 -1.088 6.701 1.00 0.00 N ATOM 425 CA HIS A 28 17.191 -1.811 7.673 1.00 0.00 C ATOM 426 C HIS A 28 18.609 -2.006 7.141 1.00 0.00 C ATOM 427 O HIS A 28 19.584 -1.893 7.887 1.00 0.00 O ATOM 428 CB HIS A 28 16.528 -3.160 7.985 1.00 0.00 C ATOM 429 CG HIS A 28 17.292 -4.030 8.934 1.00 0.00 C ATOM 430 ND1 HIS A 28 17.654 -3.662 10.210 1.00 0.00 N ATOM 431 CD2 HIS A 28 17.765 -5.284 8.758 1.00 0.00 C ATOM 432 CE1 HIS A 28 18.331 -4.680 10.755 1.00 0.00 C ATOM 433 NE2 HIS A 28 18.426 -5.691 9.913 1.00 0.00 N ATOM 0 H HIS A 28 15.585 -1.617 6.348 1.00 0.00 H new ATOM 0 HA HIS A 28 17.257 -1.232 8.594 1.00 0.00 H new ATOM 0 HB2 HIS A 28 15.538 -2.975 8.401 1.00 0.00 H new ATOM 0 HB3 HIS A 28 16.385 -3.703 7.051 1.00 0.00 H new ATOM 0 HD2 HIS A 28 17.648 -5.876 7.863 1.00 0.00 H new ATOM 0 HE1 HIS A 28 18.745 -4.674 11.753 1.00 0.00 H new ATOM 0 HE2 HIS A 28 18.888 -6.586 10.075 1.00 0.00 H new ATOM 441 N GLU A 29 18.719 -2.277 5.846 1.00 0.00 N ATOM 442 CA GLU A 29 20.018 -2.465 5.216 1.00 0.00 C ATOM 443 C GLU A 29 20.710 -1.123 5.001 1.00 0.00 C ATOM 444 O GLU A 29 21.933 -1.028 5.064 1.00 0.00 O ATOM 445 CB GLU A 29 19.880 -3.223 3.895 1.00 0.00 C ATOM 446 CG GLU A 29 19.466 -4.676 4.076 1.00 0.00 C ATOM 447 CD GLU A 29 20.504 -5.493 4.826 1.00 0.00 C ATOM 448 OE1 GLU A 29 21.669 -5.050 4.929 1.00 0.00 O ATOM 449 OE2 GLU A 29 20.168 -6.599 5.294 1.00 0.00 O ATOM 0 H GLU A 29 17.925 -2.371 5.213 1.00 0.00 H new ATOM 0 HA GLU A 29 20.636 -3.065 5.884 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.144 -2.718 3.269 1.00 0.00 H new ATOM 0 HB3 GLU A 29 20.830 -3.187 3.362 1.00 0.00 H new ATOM 0 HG2 GLU A 29 18.520 -4.715 4.616 1.00 0.00 H new ATOM 0 HG3 GLU A 29 19.294 -5.125 3.098 1.00 0.00 H new ATOM 456 N CYS A 30 19.920 -0.084 4.770 1.00 0.00 N ATOM 457 CA CYS A 30 20.467 1.256 4.576 1.00 0.00 C ATOM 458 C CYS A 30 21.087 1.759 5.875 1.00 0.00 C ATOM 459 O CYS A 30 22.223 2.237 5.892 1.00 0.00 O ATOM 460 CB CYS A 30 19.384 2.236 4.106 1.00 0.00 C ATOM 461 SG CYS A 30 18.925 2.075 2.348 1.00 0.00 S ATOM 0 H CYS A 30 18.903 -0.140 4.712 1.00 0.00 H new ATOM 0 HA CYS A 30 21.234 1.198 3.804 1.00 0.00 H new ATOM 0 HB2 CYS A 30 18.492 2.091 4.716 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.731 3.254 4.286 1.00 0.00 H new ATOM 466 N GLY A 31 20.337 1.642 6.963 1.00 0.00 N ATOM 467 CA GLY A 31 20.827 2.086 8.249 1.00 0.00 C ATOM 468 C GLY A 31 19.756 2.808 9.034 1.00 0.00 C ATOM 469 O GLY A 31 19.665 4.035 8.991 1.00 0.00 O ATOM 0 H GLY A 31 19.397 1.247 6.976 1.00 0.00 H new ATOM 0 HA2 GLY A 31 21.181 1.228 8.820 1.00 0.00 H new ATOM 0 HA3 GLY A 31 21.681 2.747 8.105 1.00 0.00 H new HETATM 473 N NH2 A 32 18.927 2.050 9.733 1.00 0.00 N TER 476 NH2 A 32 HETATM 477 C ACE B 0 -18.765 -0.913 5.061 1.00 0.00 C HETATM 478 O ACE B 0 -19.355 -1.430 4.112 1.00 0.00 O HETATM 479 CH3 ACE B 0 -17.822 -1.733 5.937 1.00 0.00 C HETATM 0 H1 ACE B 0 -16.821 -1.304 5.895 1.00 0.00 H new HETATM 0 H2 ACE B 0 -18.179 -1.721 6.967 1.00 0.00 H new HETATM 0 H3 ACE B 0 -17.791 -2.761 5.576 1.00 0.00 H new ATOM 483 N GLU B 1 -18.905 0.365 5.387 1.00 0.00 N ATOM 484 CA GLU B 1 -19.774 1.259 4.634 1.00 0.00 C ATOM 485 C GLU B 1 -19.117 1.636 3.310 1.00 0.00 C ATOM 486 O GLU B 1 -17.891 1.716 3.226 1.00 0.00 O ATOM 487 CB GLU B 1 -20.075 2.512 5.466 1.00 0.00 C ATOM 488 CG GLU B 1 -21.496 3.034 5.309 1.00 0.00 C ATOM 489 CD GLU B 1 -21.760 3.658 3.955 1.00 0.00 C ATOM 490 OE1 GLU B 1 -21.141 4.696 3.642 1.00 0.00 O ATOM 491 OE2 GLU B 1 -22.584 3.110 3.194 1.00 0.00 O ATOM 0 H GLU B 1 -18.426 0.807 6.171 1.00 0.00 H new ATOM 0 HA GLU B 1 -20.713 0.750 4.418 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -19.895 2.289 6.518 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -19.376 3.300 5.183 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -22.196 2.213 5.466 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -21.692 3.773 6.086 1.00 0.00 H new ATOM 498 N VAL B 2 -19.936 1.871 2.287 1.00 0.00 N ATOM 499 CA VAL B 2 -19.440 2.250 0.966 1.00 0.00 C ATOM 500 C VAL B 2 -18.530 3.468 1.062 1.00 0.00 C ATOM 501 O VAL B 2 -17.384 3.429 0.620 1.00 0.00 O ATOM 502 CB VAL B 2 -20.596 2.546 -0.023 1.00 0.00 C ATOM 503 CG1 VAL B 2 -20.078 3.228 -1.284 1.00 0.00 C ATOM 504 CG2 VAL B 2 -21.329 1.267 -0.392 1.00 0.00 C ATOM 0 H VAL B 2 -20.952 1.805 2.349 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.873 1.401 0.584 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.292 3.221 0.475 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.910 3.424 -1.960 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.598 4.170 -1.017 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -19.355 2.579 -1.778 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -22.136 1.498 -1.087 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.633 0.572 -0.862 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.744 0.813 0.508 1.00 0.00 H new ATOM 514 N GLN B 3 -19.032 4.542 1.663 1.00 0.00 N ATOM 515 CA GLN B 3 -18.240 5.754 1.822 1.00 0.00 C ATOM 516 C GLN B 3 -16.996 5.464 2.649 1.00 0.00 C ATOM 517 O GLN B 3 -15.904 5.912 2.318 1.00 0.00 O ATOM 518 CB GLN B 3 -19.065 6.856 2.494 1.00 0.00 C ATOM 519 CG GLN B 3 -18.303 8.156 2.693 1.00 0.00 C ATOM 520 CD GLN B 3 -19.125 9.207 3.410 1.00 0.00 C ATOM 521 OE1 GLN B 3 -20.211 9.579 2.961 1.00 0.00 O ATOM 522 NE2 GLN B 3 -18.615 9.696 4.529 1.00 0.00 N ATOM 0 H GLN B 3 -19.976 4.597 2.045 1.00 0.00 H new ATOM 0 HA GLN B 3 -17.940 6.098 0.832 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -19.951 7.053 1.890 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -19.413 6.497 3.463 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -17.396 7.958 3.263 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -17.991 8.543 1.723 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -17.713 9.361 4.867 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -19.124 10.407 5.053 1.00 0.00 H new ATOM 531 N ALA B 4 -17.178 4.702 3.719 1.00 0.00 N ATOM 532 CA ALA B 4 -16.082 4.340 4.611 1.00 0.00 C ATOM 533 C ALA B 4 -14.943 3.655 3.862 1.00 0.00 C ATOM 534 O ALA B 4 -13.768 3.982 4.053 1.00 0.00 O ATOM 535 CB ALA B 4 -16.601 3.439 5.720 1.00 0.00 C ATOM 0 H ALA B 4 -18.083 4.319 3.993 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.682 5.258 5.042 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -15.780 3.170 6.385 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -17.369 3.965 6.287 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -17.026 2.535 5.285 1.00 0.00 H new ATOM 541 N LEU B 5 -15.295 2.696 3.020 1.00 0.00 N ATOM 542 CA LEU B 5 -14.310 1.947 2.256 1.00 0.00 C ATOM 543 C LEU B 5 -13.678 2.787 1.153 1.00 0.00 C ATOM 544 O LEU B 5 -12.528 2.552 0.788 1.00 0.00 O ATOM 545 CB LEU B 5 -14.943 0.686 1.672 1.00 0.00 C ATOM 546 CG LEU B 5 -15.411 -0.338 2.709 1.00 0.00 C ATOM 547 CD1 LEU B 5 -16.104 -1.509 2.035 1.00 0.00 C ATOM 548 CD2 LEU B 5 -14.236 -0.826 3.542 1.00 0.00 C ATOM 0 H LEU B 5 -16.261 2.417 2.848 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.511 1.663 2.941 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.796 0.976 1.058 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.221 0.208 1.010 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.128 0.149 3.370 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.428 -2.224 2.791 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -16.971 -1.149 1.481 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.411 -1.996 1.349 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -14.586 -1.553 4.274 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.498 -1.294 2.891 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -13.781 0.019 4.059 1.00 0.00 H new ATOM 560 N LYS B 6 -14.403 3.774 0.631 1.00 0.00 N ATOM 561 CA LYS B 6 -13.853 4.627 -0.412 1.00 0.00 C ATOM 562 C LYS B 6 -12.692 5.429 0.144 1.00 0.00 C ATOM 563 O LYS B 6 -11.642 5.552 -0.494 1.00 0.00 O ATOM 564 CB LYS B 6 -14.922 5.564 -0.967 1.00 0.00 C ATOM 565 CG LYS B 6 -16.034 4.843 -1.703 1.00 0.00 C ATOM 566 CD LYS B 6 -17.117 5.804 -2.146 1.00 0.00 C ATOM 567 CE LYS B 6 -16.592 6.806 -3.162 1.00 0.00 C ATOM 568 NZ LYS B 6 -17.629 7.792 -3.559 1.00 0.00 N ATOM 0 H LYS B 6 -15.358 3.998 0.910 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.498 3.996 -1.227 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.353 6.138 -0.146 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.452 6.278 -1.644 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.624 4.329 -2.572 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.465 4.079 -1.056 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -17.946 5.245 -2.580 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.510 6.335 -1.279 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -15.734 7.331 -2.743 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -16.240 6.275 -4.046 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -17.229 8.456 -4.252 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -18.438 7.294 -3.983 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -17.947 8.318 -2.720 1.00 0.00 H new ATOM 582 N LYS B 7 -12.879 5.954 1.351 1.00 0.00 N ATOM 583 CA LYS B 7 -11.840 6.728 2.006 1.00 0.00 C ATOM 584 C LYS B 7 -10.647 5.826 2.275 1.00 0.00 C ATOM 585 O LYS B 7 -9.497 6.248 2.175 1.00 0.00 O ATOM 586 CB LYS B 7 -12.337 7.327 3.328 1.00 0.00 C ATOM 587 CG LYS B 7 -13.803 7.744 3.331 1.00 0.00 C ATOM 588 CD LYS B 7 -14.172 8.645 2.156 1.00 0.00 C ATOM 589 CE LYS B 7 -13.746 10.094 2.377 1.00 0.00 C ATOM 590 NZ LYS B 7 -12.272 10.266 2.403 1.00 0.00 N ATOM 0 H LYS B 7 -13.739 5.856 1.891 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.556 7.550 1.350 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -12.180 6.598 4.123 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.726 8.197 3.569 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -14.428 6.852 3.307 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -14.025 8.264 4.263 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -13.702 8.265 1.249 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -15.250 8.606 1.997 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -14.165 10.715 1.585 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -14.165 10.451 3.318 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -12.024 11.194 2.004 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -11.933 10.209 3.385 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -11.825 9.516 1.838 1.00 0.00 H new ATOM 604 N ARG B 8 -10.946 4.569 2.587 1.00 0.00 N ATOM 605 CA ARG B 8 -9.929 3.567 2.847 1.00 0.00 C ATOM 606 C ARG B 8 -9.119 3.316 1.584 1.00 0.00 C ATOM 607 O ARG B 8 -7.891 3.309 1.614 1.00 0.00 O ATOM 608 CB ARG B 8 -10.592 2.270 3.307 1.00 0.00 C ATOM 609 CG ARG B 8 -9.615 1.148 3.604 1.00 0.00 C ATOM 610 CD ARG B 8 -8.743 1.466 4.806 1.00 0.00 C ATOM 611 NE ARG B 8 -8.053 0.279 5.310 1.00 0.00 N ATOM 612 CZ ARG B 8 -8.672 -0.734 5.921 1.00 0.00 C ATOM 613 NH1 ARG B 8 -9.962 -0.638 6.227 1.00 0.00 N ATOM 614 NH2 ARG B 8 -7.993 -1.823 6.264 1.00 0.00 N ATOM 0 H ARG B 8 -11.901 4.220 2.666 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.262 3.925 3.631 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.180 2.472 4.202 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.288 1.937 2.537 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -10.165 0.225 3.788 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -8.984 0.975 2.732 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.009 2.223 4.531 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.359 1.892 5.598 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.042 0.222 5.188 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -10.479 0.210 5.995 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -10.434 -1.412 6.694 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -6.996 -1.887 6.061 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -8.469 -2.595 6.731 1.00 0.00 H new ATOM 628 N VAL B 9 -9.822 3.118 0.476 1.00 0.00 N ATOM 629 CA VAL B 9 -9.187 2.873 -0.808 1.00 0.00 C ATOM 630 C VAL B 9 -8.247 4.018 -1.177 1.00 0.00 C ATOM 631 O VAL B 9 -7.085 3.793 -1.518 1.00 0.00 O ATOM 632 CB VAL B 9 -10.234 2.693 -1.931 1.00 0.00 C ATOM 633 CG1 VAL B 9 -9.569 2.629 -3.298 1.00 0.00 C ATOM 634 CG2 VAL B 9 -11.063 1.442 -1.693 1.00 0.00 C ATOM 0 H VAL B 9 -10.841 3.123 0.444 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.614 1.951 -0.711 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.893 3.561 -1.913 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -10.331 2.502 -4.067 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -9.020 3.553 -3.479 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.879 1.786 -3.328 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.794 1.332 -2.494 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.409 0.570 -1.677 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.581 1.525 -0.738 1.00 0.00 H new ATOM 644 N GLN B 10 -8.757 5.241 -1.103 1.00 0.00 N ATOM 645 CA GLN B 10 -7.965 6.420 -1.433 1.00 0.00 C ATOM 646 C GLN B 10 -6.771 6.563 -0.498 1.00 0.00 C ATOM 647 O GLN B 10 -5.671 6.911 -0.935 1.00 0.00 O ATOM 648 CB GLN B 10 -8.825 7.681 -1.375 1.00 0.00 C ATOM 649 CG GLN B 10 -10.007 7.664 -2.332 1.00 0.00 C ATOM 650 CD GLN B 10 -9.600 7.630 -3.798 1.00 0.00 C ATOM 651 OE1 GLN B 10 -10.412 7.311 -4.670 1.00 0.00 O ATOM 652 NE2 GLN B 10 -8.360 7.991 -4.091 1.00 0.00 N ATOM 0 H GLN B 10 -9.715 5.443 -0.818 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.592 6.292 -2.449 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -9.195 7.810 -0.358 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -8.201 8.546 -1.599 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.628 6.795 -2.115 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.621 8.547 -2.154 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -7.714 8.249 -3.345 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -8.051 8.011 -5.063 1.00 0.00 H new ATOM 661 N ALA B 11 -6.987 6.284 0.782 1.00 0.00 N ATOM 662 CA ALA B 11 -5.923 6.376 1.773 1.00 0.00 C ATOM 663 C ALA B 11 -4.842 5.350 1.478 1.00 0.00 C ATOM 664 O ALA B 11 -3.652 5.670 1.468 1.00 0.00 O ATOM 665 CB ALA B 11 -6.481 6.175 3.173 1.00 0.00 C ATOM 0 H ALA B 11 -7.889 5.992 1.157 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.482 7.371 1.720 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.673 6.247 3.901 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.226 6.943 3.381 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.945 5.191 3.242 1.00 0.00 H new ATOM 671 N LEU B 12 -5.270 4.123 1.224 1.00 0.00 N ATOM 672 CA LEU B 12 -4.351 3.042 0.913 1.00 0.00 C ATOM 673 C LEU B 12 -3.602 3.321 -0.374 1.00 0.00 C ATOM 674 O LEU B 12 -2.392 3.230 -0.405 1.00 0.00 O ATOM 675 CB LEU B 12 -5.092 1.714 0.795 1.00 0.00 C ATOM 676 CG LEU B 12 -5.536 1.092 2.114 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.545 -0.016 1.862 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.330 0.543 2.857 1.00 0.00 C ATOM 0 H LEU B 12 -6.253 3.851 1.228 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.634 2.976 1.732 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.972 1.863 0.169 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.448 1.003 0.276 1.00 0.00 H new ATOM 0 HG LEU B 12 -6.010 1.861 2.724 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -6.853 -0.451 2.813 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.416 0.394 1.352 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.091 -0.788 1.240 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.654 0.100 3.799 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.842 -0.217 2.247 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.628 1.352 3.059 1.00 0.00 H new ATOM 690 N LYS B 13 -4.323 3.661 -1.436 1.00 0.00 N ATOM 691 CA LYS B 13 -3.695 3.947 -2.729 1.00 0.00 C ATOM 692 C LYS B 13 -2.658 5.058 -2.612 1.00 0.00 C ATOM 693 O LYS B 13 -1.580 4.960 -3.193 1.00 0.00 O ATOM 694 CB LYS B 13 -4.748 4.309 -3.778 1.00 0.00 C ATOM 695 CG LYS B 13 -5.208 3.130 -4.626 1.00 0.00 C ATOM 696 CD LYS B 13 -5.628 1.946 -3.772 1.00 0.00 C ATOM 697 CE LYS B 13 -6.198 0.816 -4.613 1.00 0.00 C ATOM 698 NZ LYS B 13 -5.226 0.311 -5.620 1.00 0.00 N ATOM 0 H LYS B 13 -5.339 3.746 -1.432 1.00 0.00 H new ATOM 0 HA LYS B 13 -3.182 3.041 -3.050 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -5.613 4.741 -3.275 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -4.343 5.079 -4.434 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -6.044 3.439 -5.254 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -4.402 2.827 -5.294 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.769 1.582 -3.208 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -6.373 2.269 -3.045 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -6.499 -0.003 -3.960 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -7.097 1.164 -5.122 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -5.609 -0.543 -6.074 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -5.061 1.042 -6.341 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -4.328 0.080 -5.150 1.00 0.00 H new ATOM 712 N ALA B 14 -2.971 6.096 -1.845 1.00 0.00 N ATOM 713 CA ALA B 14 -2.034 7.197 -1.647 1.00 0.00 C ATOM 714 C ALA B 14 -0.800 6.696 -0.903 1.00 0.00 C ATOM 715 O ALA B 14 0.336 6.969 -1.295 1.00 0.00 O ATOM 716 CB ALA B 14 -2.693 8.334 -0.888 1.00 0.00 C ATOM 0 H ALA B 14 -3.859 6.199 -1.353 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.728 7.579 -2.621 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.976 9.144 -0.752 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.551 8.700 -1.453 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -3.026 7.976 0.086 1.00 0.00 H new ATOM 722 N ARG B 15 -1.048 5.928 0.152 1.00 0.00 N ATOM 723 CA ARG B 15 0.012 5.335 0.958 1.00 0.00 C ATOM 724 C ARG B 15 0.825 4.354 0.128 1.00 0.00 C ATOM 725 O ARG B 15 2.052 4.323 0.194 1.00 0.00 O ATOM 726 CB ARG B 15 -0.607 4.601 2.146 1.00 0.00 C ATOM 727 CG ARG B 15 -0.718 5.433 3.404 1.00 0.00 C ATOM 728 CD ARG B 15 0.567 5.355 4.200 1.00 0.00 C ATOM 729 NE ARG B 15 0.874 3.978 4.574 1.00 0.00 N ATOM 730 CZ ARG B 15 2.073 3.552 4.946 1.00 0.00 C ATOM 731 NH1 ARG B 15 3.087 4.404 5.030 1.00 0.00 N ATOM 732 NH2 ARG B 15 2.260 2.270 5.233 1.00 0.00 N ATOM 0 H ARG B 15 -1.989 5.699 0.472 1.00 0.00 H new ATOM 0 HA ARG B 15 0.671 6.128 1.312 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -1.601 4.254 1.865 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -0.009 3.715 2.362 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -0.931 6.470 3.145 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -1.552 5.079 4.010 1.00 0.00 H new ATOM 0 HD2 ARG B 15 1.387 5.766 3.612 1.00 0.00 H new ATOM 0 HD3 ARG B 15 0.480 5.967 5.097 1.00 0.00 H new ATOM 0 HE ARG B 15 0.115 3.297 4.547 1.00 0.00 H new ATOM 0 HH11 ARG B 15 2.945 5.389 4.808 1.00 0.00 H new ATOM 0 HH12 ARG B 15 4.008 4.073 5.317 1.00 0.00 H new ATOM 0 HH21 ARG B 15 1.482 1.614 5.167 1.00 0.00 H new ATOM 0 HH22 ARG B 15 3.182 1.941 5.519 1.00 0.00 H new ATOM 746 N ASN B 16 0.112 3.561 -0.652 1.00 0.00 N ATOM 747 CA ASN B 16 0.698 2.556 -1.523 1.00 0.00 C ATOM 748 C ASN B 16 1.580 3.212 -2.565 1.00 0.00 C ATOM 749 O ASN B 16 2.701 2.773 -2.809 1.00 0.00 O ATOM 750 CB ASN B 16 -0.419 1.759 -2.204 1.00 0.00 C ATOM 751 CG ASN B 16 -0.860 0.560 -1.392 1.00 0.00 C ATOM 752 OD1 ASN B 16 -1.235 0.683 -0.229 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.845 -0.607 -2.007 1.00 0.00 N ATOM 0 H ASN B 16 -0.906 3.597 -0.699 1.00 0.00 H new ATOM 0 HA ASN B 16 1.312 1.881 -0.927 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.275 2.413 -2.373 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -0.076 1.423 -3.183 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.152 -1.446 -1.516 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.527 -0.670 -2.974 1.00 0.00 H new ATOM 760 N TYR B 17 1.067 4.272 -3.166 1.00 0.00 N ATOM 761 CA TYR B 17 1.798 5.006 -4.179 1.00 0.00 C ATOM 762 C TYR B 17 3.098 5.544 -3.591 1.00 0.00 C ATOM 763 O TYR B 17 4.156 5.446 -4.214 1.00 0.00 O ATOM 764 CB TYR B 17 0.932 6.151 -4.716 1.00 0.00 C ATOM 765 CG TYR B 17 1.249 6.550 -6.142 1.00 0.00 C ATOM 766 CD1 TYR B 17 2.127 5.801 -6.914 1.00 0.00 C ATOM 767 CD2 TYR B 17 0.653 7.664 -6.719 1.00 0.00 C ATOM 768 CE1 TYR B 17 2.408 6.154 -8.217 1.00 0.00 C ATOM 769 CE2 TYR B 17 0.927 8.024 -8.024 1.00 0.00 C ATOM 770 CZ TYR B 17 1.806 7.264 -8.768 1.00 0.00 C ATOM 771 OH TYR B 17 2.085 7.614 -10.071 1.00 0.00 O ATOM 0 H TYR B 17 0.139 4.644 -2.966 1.00 0.00 H new ATOM 0 HA TYR B 17 2.042 4.338 -5.005 1.00 0.00 H new ATOM 0 HB2 TYR B 17 -0.116 5.858 -4.657 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.057 7.020 -4.071 1.00 0.00 H new ATOM 0 HD1 TYR B 17 2.598 4.928 -6.487 1.00 0.00 H new ATOM 0 HD2 TYR B 17 -0.036 8.259 -6.138 1.00 0.00 H new ATOM 0 HE1 TYR B 17 3.097 5.563 -8.803 1.00 0.00 H new ATOM 0 HE2 TYR B 17 0.457 8.894 -8.459 1.00 0.00 H new ATOM 0 HH TYR B 17 1.580 8.419 -10.309 1.00 0.00 H new ATOM 781 N ALA B 18 3.014 6.092 -2.382 1.00 0.00 N ATOM 782 CA ALA B 18 4.185 6.632 -1.702 1.00 0.00 C ATOM 783 C ALA B 18 5.156 5.523 -1.314 1.00 0.00 C ATOM 784 O ALA B 18 6.368 5.654 -1.494 1.00 0.00 O ATOM 785 CB ALA B 18 3.764 7.406 -0.466 1.00 0.00 C ATOM 0 H ALA B 18 2.146 6.173 -1.853 1.00 0.00 H new ATOM 0 HA ALA B 18 4.693 7.306 -2.392 1.00 0.00 H new ATOM 0 HB1 ALA B 18 4.648 7.804 0.033 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.110 8.228 -0.757 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.231 6.742 0.215 1.00 0.00 H new ATOM 791 N ALA B 19 4.616 4.433 -0.779 1.00 0.00 N ATOM 792 CA ALA B 19 5.424 3.297 -0.355 1.00 0.00 C ATOM 793 C ALA B 19 6.182 2.691 -1.530 1.00 0.00 C ATOM 794 O ALA B 19 7.345 2.314 -1.390 1.00 0.00 O ATOM 795 CB ALA B 19 4.554 2.253 0.323 1.00 0.00 C ATOM 0 H ALA B 19 3.614 4.313 -0.628 1.00 0.00 H new ATOM 0 HA ALA B 19 6.161 3.654 0.365 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.172 1.411 0.634 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.073 2.692 1.197 1.00 0.00 H new ATOM 0 HB3 ALA B 19 3.792 1.906 -0.375 1.00 0.00 H new ATOM 801 N LYS B 20 5.529 2.613 -2.688 1.00 0.00 N ATOM 802 CA LYS B 20 6.164 2.066 -3.880 1.00 0.00 C ATOM 803 C LYS B 20 7.348 2.926 -4.295 1.00 0.00 C ATOM 804 O LYS B 20 8.393 2.405 -4.685 1.00 0.00 O ATOM 805 CB LYS B 20 5.159 1.942 -5.027 1.00 0.00 C ATOM 806 CG LYS B 20 4.119 0.863 -4.787 1.00 0.00 C ATOM 807 CD LYS B 20 3.167 0.707 -5.958 1.00 0.00 C ATOM 808 CE LYS B 20 2.150 -0.388 -5.678 1.00 0.00 C ATOM 809 NZ LYS B 20 1.269 -0.657 -6.842 1.00 0.00 N ATOM 0 H LYS B 20 4.566 2.920 -2.824 1.00 0.00 H new ATOM 0 HA LYS B 20 6.529 1.067 -3.642 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.656 2.899 -5.168 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.695 1.724 -5.951 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.621 -0.087 -4.601 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.550 1.104 -3.889 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.653 1.650 -6.144 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.729 0.467 -6.861 1.00 0.00 H new ATOM 0 HE2 LYS B 20 2.673 -1.304 -5.403 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.539 -0.101 -4.822 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 0.775 -1.561 -6.702 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 0.571 0.109 -6.933 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 1.843 -0.707 -7.708 1.00 0.00 H new ATOM 823 N GLN B 21 7.199 4.244 -4.176 1.00 0.00 N ATOM 824 CA GLN B 21 8.286 5.150 -4.516 1.00 0.00 C ATOM 825 C GLN B 21 9.404 4.976 -3.504 1.00 0.00 C ATOM 826 O GLN B 21 10.580 5.063 -3.846 1.00 0.00 O ATOM 827 CB GLN B 21 7.826 6.612 -4.551 1.00 0.00 C ATOM 828 CG GLN B 21 6.602 6.861 -5.417 1.00 0.00 C ATOM 829 CD GLN B 21 6.592 6.026 -6.680 1.00 0.00 C ATOM 830 OE1 GLN B 21 7.515 6.082 -7.494 1.00 0.00 O ATOM 831 NE2 GLN B 21 5.542 5.240 -6.842 1.00 0.00 N ATOM 0 H GLN B 21 6.347 4.701 -3.851 1.00 0.00 H new ATOM 0 HA GLN B 21 8.640 4.903 -5.517 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.609 6.937 -3.533 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.646 7.230 -4.915 1.00 0.00 H new ATOM 0 HG2 GLN B 21 5.704 6.645 -4.838 1.00 0.00 H new ATOM 0 HG3 GLN B 21 6.562 7.917 -5.685 1.00 0.00 H new ATOM 0 HE21 GLN B 21 4.802 5.227 -6.141 1.00 0.00 H new ATOM 0 HE22 GLN B 21 5.472 4.646 -7.668 1.00 0.00 H new ATOM 840 N LYS B 22 9.025 4.689 -2.260 1.00 0.00 N ATOM 841 CA LYS B 22 9.989 4.458 -1.197 1.00 0.00 C ATOM 842 C LYS B 22 10.842 3.247 -1.530 1.00 0.00 C ATOM 843 O LYS B 22 12.061 3.281 -1.382 1.00 0.00 O ATOM 844 CB LYS B 22 9.282 4.247 0.145 1.00 0.00 C ATOM 845 CG LYS B 22 9.309 5.467 1.050 1.00 0.00 C ATOM 846 CD LYS B 22 10.731 5.811 1.464 1.00 0.00 C ATOM 847 CE LYS B 22 11.312 4.779 2.419 1.00 0.00 C ATOM 848 NZ LYS B 22 10.723 4.882 3.780 1.00 0.00 N ATOM 0 H LYS B 22 8.051 4.612 -1.967 1.00 0.00 H new ATOM 0 HA LYS B 22 10.627 5.338 -1.113 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.245 3.967 -0.041 1.00 0.00 H new ATOM 0 HB3 LYS B 22 9.750 3.410 0.664 1.00 0.00 H new ATOM 0 HG2 LYS B 22 8.862 6.316 0.534 1.00 0.00 H new ATOM 0 HG3 LYS B 22 8.704 5.279 1.937 1.00 0.00 H new ATOM 0 HD2 LYS B 22 11.361 5.879 0.577 1.00 0.00 H new ATOM 0 HD3 LYS B 22 10.743 6.792 1.939 1.00 0.00 H new ATOM 0 HE2 LYS B 22 11.135 3.779 2.023 1.00 0.00 H new ATOM 0 HE3 LYS B 22 12.392 4.911 2.481 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 11.483 4.861 4.490 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 10.196 5.775 3.864 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 10.077 4.083 3.940 1.00 0.00 H new ATOM 862 N VAL B 23 10.192 2.189 -1.999 1.00 0.00 N ATOM 863 CA VAL B 23 10.879 0.963 -2.379 1.00 0.00 C ATOM 864 C VAL B 23 11.950 1.252 -3.429 1.00 0.00 C ATOM 865 O VAL B 23 13.112 0.875 -3.271 1.00 0.00 O ATOM 866 CB VAL B 23 9.894 -0.084 -2.951 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.634 -1.341 -3.383 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.798 -0.420 -1.945 1.00 0.00 C ATOM 0 H VAL B 23 9.180 2.157 -2.126 1.00 0.00 H new ATOM 0 HA VAL B 23 11.341 0.561 -1.477 1.00 0.00 H new ATOM 0 HB VAL B 23 9.417 0.352 -3.829 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.922 -2.063 -3.782 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.363 -1.088 -4.152 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.148 -1.774 -2.525 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.122 -1.158 -2.376 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.248 -0.826 -1.039 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.240 0.484 -1.700 1.00 0.00 H new ATOM 878 N GLN B 24 11.549 1.921 -4.501 1.00 0.00 N ATOM 879 CA GLN B 24 12.467 2.253 -5.583 1.00 0.00 C ATOM 880 C GLN B 24 13.514 3.260 -5.128 1.00 0.00 C ATOM 881 O GLN B 24 14.662 3.216 -5.572 1.00 0.00 O ATOM 882 CB GLN B 24 11.693 2.786 -6.788 1.00 0.00 C ATOM 883 CG GLN B 24 10.547 1.880 -7.225 1.00 0.00 C ATOM 884 CD GLN B 24 10.995 0.482 -7.622 1.00 0.00 C ATOM 885 OE1 GLN B 24 11.657 -0.221 -6.856 1.00 0.00 O ATOM 886 NE2 GLN B 24 10.630 0.063 -8.820 1.00 0.00 N ATOM 0 H GLN B 24 10.593 2.245 -4.645 1.00 0.00 H new ATOM 0 HA GLN B 24 12.989 1.342 -5.877 1.00 0.00 H new ATOM 0 HB2 GLN B 24 11.295 3.771 -6.547 1.00 0.00 H new ATOM 0 HB3 GLN B 24 12.381 2.916 -7.623 1.00 0.00 H new ATOM 0 HG2 GLN B 24 9.825 1.804 -6.412 1.00 0.00 H new ATOM 0 HG3 GLN B 24 10.032 2.341 -8.068 1.00 0.00 H new ATOM 0 HE21 GLN B 24 10.082 0.672 -9.428 1.00 0.00 H new ATOM 0 HE22 GLN B 24 10.896 -0.869 -9.137 1.00 0.00 H new ATOM 895 N ALA B 25 13.127 4.152 -4.229 1.00 0.00 N ATOM 896 CA ALA B 25 14.049 5.151 -3.705 1.00 0.00 C ATOM 897 C ALA B 25 15.137 4.465 -2.893 1.00 0.00 C ATOM 898 O ALA B 25 16.323 4.764 -3.033 1.00 0.00 O ATOM 899 CB ALA B 25 13.316 6.181 -2.857 1.00 0.00 C ATOM 0 H ALA B 25 12.183 4.206 -3.847 1.00 0.00 H new ATOM 0 HA ALA B 25 14.506 5.678 -4.543 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.028 6.914 -2.479 1.00 0.00 H new ATOM 0 HB2 ALA B 25 12.565 6.685 -3.465 1.00 0.00 H new ATOM 0 HB3 ALA B 25 12.829 5.682 -2.019 1.00 0.00 H new ATOM 905 N LEU B 26 14.720 3.522 -2.060 1.00 0.00 N ATOM 906 CA LEU B 26 15.646 2.765 -1.234 1.00 0.00 C ATOM 907 C LEU B 26 16.531 1.888 -2.108 1.00 0.00 C ATOM 908 O LEU B 26 17.736 1.803 -1.890 1.00 0.00 O ATOM 909 CB LEU B 26 14.880 1.912 -0.232 1.00 0.00 C ATOM 910 CG LEU B 26 14.011 2.690 0.746 1.00 0.00 C ATOM 911 CD1 LEU B 26 13.189 1.738 1.590 1.00 0.00 C ATOM 912 CD2 LEU B 26 14.871 3.575 1.627 1.00 0.00 C ATOM 0 H LEU B 26 13.741 3.263 -1.939 1.00 0.00 H new ATOM 0 HA LEU B 26 16.279 3.462 -0.685 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.247 1.214 -0.781 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.595 1.316 0.336 1.00 0.00 H new ATOM 0 HG LEU B 26 13.330 3.325 0.179 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.572 2.308 2.285 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.548 1.139 0.943 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.854 1.081 2.150 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.235 4.125 2.321 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.572 2.958 2.188 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.424 4.279 1.006 1.00 0.00 H new ATOM 924 N ARG B 27 15.929 1.254 -3.111 1.00 0.00 N ATOM 925 CA ARG B 27 16.665 0.399 -4.031 1.00 0.00 C ATOM 926 C ARG B 27 17.615 1.221 -4.893 1.00 0.00 C ATOM 927 O ARG B 27 18.526 0.690 -5.526 1.00 0.00 O ATOM 928 CB ARG B 27 15.697 -0.399 -4.893 1.00 0.00 C ATOM 929 CG ARG B 27 15.150 -1.621 -4.184 1.00 0.00 C ATOM 930 CD ARG B 27 13.952 -2.203 -4.905 1.00 0.00 C ATOM 931 NE ARG B 27 13.662 -3.562 -4.458 1.00 0.00 N ATOM 932 CZ ARG B 27 14.437 -4.613 -4.719 1.00 0.00 C ATOM 933 NH1 ARG B 27 15.456 -4.513 -5.567 1.00 0.00 N ATOM 934 NH2 ARG B 27 14.163 -5.780 -4.162 1.00 0.00 N ATOM 0 H ARG B 27 14.930 1.318 -3.306 1.00 0.00 H new ATOM 0 HA ARG B 27 17.266 -0.301 -3.450 1.00 0.00 H new ATOM 0 HB2 ARG B 27 14.869 0.244 -5.191 1.00 0.00 H new ATOM 0 HB3 ARG B 27 16.203 -0.711 -5.807 1.00 0.00 H new ATOM 0 HG2 ARG B 27 15.931 -2.377 -4.109 1.00 0.00 H new ATOM 0 HG3 ARG B 27 14.866 -1.354 -3.166 1.00 0.00 H new ATOM 0 HD2 ARG B 27 13.081 -1.570 -4.734 1.00 0.00 H new ATOM 0 HD3 ARG B 27 14.139 -2.205 -5.979 1.00 0.00 H new ATOM 0 HE ARG B 27 12.814 -3.716 -3.912 1.00 0.00 H new ATOM 0 HH11 ARG B 27 15.652 -3.624 -6.026 1.00 0.00 H new ATOM 0 HH12 ARG B 27 16.042 -5.326 -5.758 1.00 0.00 H new ATOM 0 HH21 ARG B 27 13.362 -5.871 -3.537 1.00 0.00 H new ATOM 0 HH22 ARG B 27 14.752 -6.589 -4.357 1.00 0.00 H new ATOM 948 N HIS B 28 17.416 2.521 -4.890 1.00 0.00 N ATOM 949 CA HIS B 28 18.271 3.420 -5.635 1.00 0.00 C ATOM 950 C HIS B 28 19.445 3.841 -4.754 1.00 0.00 C ATOM 951 O HIS B 28 20.575 3.987 -5.221 1.00 0.00 O ATOM 952 CB HIS B 28 17.482 4.653 -6.068 1.00 0.00 C ATOM 953 CG HIS B 28 18.188 5.502 -7.078 1.00 0.00 C ATOM 954 ND1 HIS B 28 18.501 5.083 -8.353 1.00 0.00 N ATOM 955 CD2 HIS B 28 18.648 6.773 -6.979 1.00 0.00 C ATOM 956 CE1 HIS B 28 19.124 6.088 -8.977 1.00 0.00 C ATOM 957 NE2 HIS B 28 19.238 7.140 -8.188 1.00 0.00 N ATOM 0 H HIS B 28 16.665 2.982 -4.377 1.00 0.00 H new ATOM 0 HA HIS B 28 18.644 2.911 -6.524 1.00 0.00 H new ATOM 0 HB2 HIS B 28 16.526 4.333 -6.482 1.00 0.00 H new ATOM 0 HB3 HIS B 28 17.262 5.259 -5.189 1.00 0.00 H new ATOM 0 HD2 HIS B 28 18.570 7.401 -6.104 1.00 0.00 H new ATOM 0 HE1 HIS B 28 19.486 6.045 -9.993 1.00 0.00 H new ATOM 0 HE2 HIS B 28 19.669 8.036 -8.416 1.00 0.00 H new ATOM 965 N LYS B 29 19.154 4.045 -3.476 1.00 0.00 N ATOM 966 CA LYS B 29 20.157 4.471 -2.510 1.00 0.00 C ATOM 967 C LYS B 29 21.020 3.311 -2.025 1.00 0.00 C ATOM 968 O LYS B 29 22.241 3.432 -1.924 1.00 0.00 O ATOM 969 CB LYS B 29 19.463 5.117 -1.307 1.00 0.00 C ATOM 970 CG LYS B 29 20.423 5.585 -0.224 1.00 0.00 C ATOM 971 CD LYS B 29 19.719 5.808 1.111 1.00 0.00 C ATOM 972 CE LYS B 29 18.631 6.873 1.026 1.00 0.00 C ATOM 973 NZ LYS B 29 17.957 7.082 2.338 1.00 0.00 N ATOM 0 H LYS B 29 18.222 3.921 -3.082 1.00 0.00 H new ATOM 0 HA LYS B 29 20.810 5.187 -3.009 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.876 5.968 -1.652 1.00 0.00 H new ATOM 0 HB3 LYS B 29 18.764 4.401 -0.875 1.00 0.00 H new ATOM 0 HG2 LYS B 29 21.214 4.846 -0.097 1.00 0.00 H new ATOM 0 HG3 LYS B 29 20.901 6.512 -0.540 1.00 0.00 H new ATOM 0 HD2 LYS B 29 19.279 4.869 1.447 1.00 0.00 H new ATOM 0 HD3 LYS B 29 20.453 6.102 1.861 1.00 0.00 H new ATOM 0 HE2 LYS B 29 19.068 7.813 0.688 1.00 0.00 H new ATOM 0 HE3 LYS B 29 17.892 6.579 0.281 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 17.224 7.813 2.239 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 17.518 6.192 2.649 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 18.658 7.387 3.043 1.00 0.00 H new ATOM 987 N CYS B 30 20.383 2.203 -1.692 1.00 0.00 N ATOM 988 CA CYS B 30 21.107 1.042 -1.168 1.00 0.00 C ATOM 989 C CYS B 30 20.888 -0.214 -2.001 1.00 0.00 C ATOM 990 O CYS B 30 21.286 -1.307 -1.595 1.00 0.00 O ATOM 991 CB CYS B 30 20.669 0.759 0.269 1.00 0.00 C ATOM 992 SG CYS B 30 20.699 2.208 1.368 1.00 0.00 S ATOM 0 H CYS B 30 19.374 2.075 -1.771 1.00 0.00 H new ATOM 0 HA CYS B 30 22.167 1.291 -1.209 1.00 0.00 H new ATOM 0 HB2 CYS B 30 19.658 0.352 0.253 1.00 0.00 H new ATOM 0 HB3 CYS B 30 21.316 -0.012 0.687 1.00 0.00 H new ATOM 997 N GLY B 31 20.264 -0.069 -3.156 1.00 0.00 N ATOM 998 CA GLY B 31 20.025 -1.221 -4.000 1.00 0.00 C ATOM 999 C GLY B 31 21.204 -1.505 -4.911 1.00 0.00 C ATOM 1000 O GLY B 31 22.135 -0.701 -5.003 1.00 0.00 O ATOM 0 H GLY B 31 19.920 0.818 -3.524 1.00 0.00 H new ATOM 0 HA2 GLY B 31 19.828 -2.094 -3.377 1.00 0.00 H new ATOM 0 HA3 GLY B 31 19.133 -1.052 -4.602 1.00 0.00 H new HETATM 1004 N NH2 B 32 21.173 -2.646 -5.581 1.00 0.00 N TER 1007 NH2 B 32