USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 445 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 NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 56 ZNZN :(H bumps) USER MOD NoAdj-H: A 44 HIS HE2 : A 44 HIS NE2 : A 57 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.143 K(o=-0.14,f=-1.2) USER MOD Single : A 5 ASN : amide:sc= -0.0544 K(o=-0.054,f=-0.98) USER MOD Single : A 8 ASN : amide:sc= -0.0393 K(o=-0.039,f=-0.88) USER MOD Single : A 9 GLN : amide:sc= -0.16 X(o=-0.16,f=-0.0085) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0084 X(o=-0.0084,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0806) USER MOD Single : A 27 ASN : amide:sc= -3.13 K(o=-3.1,f=-7.7!) USER MOD Single : A 33 LYS NZ :NH3+ -146:sc= -0.0333 (180deg=-0.304) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.139) USER MOD Single : A 45 GLN : amide:sc= -0.479 X(o=-0.48,f=-0.44) USER MOD Single : A 46 MET CE :methyl 153:sc= -0.264 (180deg=-1.23) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN :FLIP amide:sc= -0.797 F(o=-1.6!,f=-0.8) USER MOD Single : A 55 ASN : amide:sc= -0.635 X(o=-0.64,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 6.175 22.124 -9.740 1.00 0.00 N ATOM 2 CA MET A 1 5.132 22.111 -10.780 1.00 0.00 C ATOM 3 C MET A 1 3.815 22.601 -10.198 1.00 0.00 C ATOM 4 O MET A 1 3.254 23.603 -10.644 1.00 0.00 O ATOM 5 CB MET A 1 5.013 20.722 -11.396 1.00 0.00 C ATOM 6 CG MET A 1 5.926 20.579 -12.588 1.00 0.00 C ATOM 7 SD MET A 1 5.621 18.928 -13.314 1.00 0.00 S ATOM 8 CE MET A 1 6.119 19.244 -15.017 1.00 0.00 C ATOM 0 H1 MET A 1 7.072 21.788 -10.144 1.00 0.00 H new ATOM 0 H2 MET A 1 6.297 23.093 -9.383 1.00 0.00 H new ATOM 0 H3 MET A 1 5.893 21.500 -8.957 1.00 0.00 H new ATOM 0 HA MET A 1 5.409 22.793 -11.584 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.262 19.967 -10.650 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.982 20.542 -11.700 1.00 0.00 H new ATOM 0 HG2 MET A 1 5.728 21.363 -13.319 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.969 20.680 -12.287 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.996 18.335 -15.606 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.498 20.035 -15.437 1.00 0.00 H new ATOM 0 HE3 MET A 1 7.164 19.553 -15.039 1.00 0.00 H new ATOM 20 N GLN A 2 3.257 21.803 -9.291 1.00 0.00 N ATOM 21 CA GLN A 2 1.910 22.046 -8.790 1.00 0.00 C ATOM 22 C GLN A 2 1.944 22.335 -7.293 1.00 0.00 C ATOM 23 O GLN A 2 0.924 22.246 -6.609 1.00 0.00 O ATOM 24 CB GLN A 2 0.947 20.899 -9.107 1.00 0.00 C ATOM 25 CG GLN A 2 1.264 19.613 -8.368 1.00 0.00 C ATOM 26 CD GLN A 2 1.055 18.379 -9.210 1.00 0.00 C ATOM 27 OE1 GLN A 2 1.239 18.380 -10.424 1.00 0.00 O ATOM 28 NE2 GLN A 2 0.610 17.312 -8.550 1.00 0.00 N ATOM 0 H GLN A 2 3.716 20.985 -8.890 1.00 0.00 H new ATOM 0 HA GLN A 2 1.527 22.924 -9.310 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -0.068 21.210 -8.858 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.967 20.706 -10.179 1.00 0.00 H new ATOM 0 HG2 GLN A 2 2.299 19.642 -8.028 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.638 19.549 -7.478 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.472 17.358 -7.540 1.00 0.00 H new ATOM 0 HE22 GLN A 2 0.407 16.449 -9.054 1.00 0.00 H new ATOM 37 N ARG A 3 3.070 22.885 -6.846 1.00 0.00 N ATOM 38 CA ARG A 3 3.171 23.420 -5.494 1.00 0.00 C ATOM 39 C ARG A 3 3.710 24.847 -5.527 1.00 0.00 C ATOM 40 O ARG A 3 4.561 25.182 -6.351 1.00 0.00 O ATOM 41 CB ARG A 3 4.066 22.547 -4.605 1.00 0.00 C ATOM 42 CG ARG A 3 3.811 21.052 -4.722 1.00 0.00 C ATOM 43 CD ARG A 3 4.060 20.347 -3.432 1.00 0.00 C ATOM 44 NE ARG A 3 3.547 18.985 -3.442 1.00 0.00 N ATOM 45 CZ ARG A 3 4.138 17.986 -4.101 1.00 0.00 C ATOM 46 NH1 ARG A 3 5.348 18.124 -4.634 1.00 0.00 N ATOM 47 NH2 ARG A 3 3.523 16.805 -4.180 1.00 0.00 N ATOM 0 H ARG A 3 3.922 22.971 -7.400 1.00 0.00 H new ATOM 0 HA ARG A 3 2.168 23.421 -5.067 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.108 22.745 -4.856 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.926 22.846 -3.566 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.781 20.882 -5.037 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.454 20.633 -5.496 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.131 20.329 -3.231 1.00 0.00 H new ATOM 0 HD3 ARG A 3 3.593 20.904 -2.620 1.00 0.00 H new ATOM 0 HE ARG A 3 2.694 18.784 -2.920 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.847 19.009 -4.544 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.777 17.345 -5.133 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.612 16.674 -3.740 1.00 0.00 H new ATOM 0 HH22 ARG A 3 3.963 16.033 -4.681 1.00 0.00 H new ATOM 61 N GLY A 4 3.052 25.721 -4.771 1.00 0.00 N ATOM 62 CA GLY A 4 3.306 27.152 -4.864 1.00 0.00 C ATOM 63 C GLY A 4 2.349 27.923 -3.962 1.00 0.00 C ATOM 64 O GLY A 4 1.178 28.112 -4.296 1.00 0.00 O ATOM 0 H GLY A 4 2.340 25.462 -4.088 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.336 27.364 -4.577 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.188 27.482 -5.896 1.00 0.00 H new ATOM 68 N ASN A 5 2.913 28.538 -2.926 1.00 0.00 N ATOM 69 CA ASN A 5 2.171 29.488 -2.107 1.00 0.00 C ATOM 70 C ASN A 5 1.061 28.774 -1.342 1.00 0.00 C ATOM 71 O ASN A 5 -0.036 28.571 -1.863 1.00 0.00 O ATOM 72 CB ASN A 5 1.697 30.686 -2.926 1.00 0.00 C ATOM 73 CG ASN A 5 2.825 31.607 -3.350 1.00 0.00 C ATOM 74 OD1 ASN A 5 3.794 31.809 -2.603 1.00 0.00 O ATOM 75 ND2 ASN A 5 2.709 32.169 -4.552 1.00 0.00 N ATOM 0 H ASN A 5 3.880 28.395 -2.635 1.00 0.00 H new ATOM 0 HA ASN A 5 2.837 29.910 -1.355 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.177 30.327 -3.814 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.974 31.254 -2.341 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.437 32.796 -4.894 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.892 31.972 -5.131 1.00 0.00 H new ATOM 82 N PHE A 6 1.431 28.215 -0.193 1.00 0.00 N ATOM 83 CA PHE A 6 0.545 27.316 0.536 1.00 0.00 C ATOM 84 C PHE A 6 0.733 27.490 2.039 1.00 0.00 C ATOM 85 O PHE A 6 1.837 27.767 2.510 1.00 0.00 O ATOM 86 CB PHE A 6 0.745 25.822 0.173 1.00 0.00 C ATOM 87 CG PHE A 6 2.164 25.371 0.365 1.00 0.00 C ATOM 88 CD1 PHE A 6 3.251 25.969 -0.272 1.00 0.00 C ATOM 89 CD2 PHE A 6 2.379 24.272 1.200 1.00 0.00 C ATOM 90 CE1 PHE A 6 4.553 25.520 -0.028 1.00 0.00 C ATOM 91 CE2 PHE A 6 3.660 23.808 1.453 1.00 0.00 C ATOM 92 CZ PHE A 6 4.751 24.453 0.865 1.00 0.00 C ATOM 0 H PHE A 6 2.336 28.369 0.251 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.468 27.590 0.240 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.086 25.210 0.789 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.453 25.661 -0.865 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.086 26.786 -0.959 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.534 23.777 1.655 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.394 25.987 -0.519 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.814 22.956 2.099 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.754 24.129 1.099 1.00 0.00 H new ATOM 102 N ARG A 7 -0.300 27.115 2.789 1.00 0.00 N ATOM 103 CA ARG A 7 -0.191 27.013 4.239 1.00 0.00 C ATOM 104 C ARG A 7 0.508 25.715 4.629 1.00 0.00 C ATOM 105 O ARG A 7 0.398 24.704 3.935 1.00 0.00 O ATOM 106 CB ARG A 7 -1.566 27.086 4.916 1.00 0.00 C ATOM 107 CG ARG A 7 -1.521 27.347 6.415 1.00 0.00 C ATOM 108 CD ARG A 7 -1.962 26.156 7.195 1.00 0.00 C ATOM 109 NE ARG A 7 -2.009 26.424 8.626 1.00 0.00 N ATOM 110 CZ ARG A 7 -2.647 25.639 9.496 1.00 0.00 C ATOM 111 NH1 ARG A 7 -3.119 24.448 9.142 1.00 0.00 N ATOM 112 NH2 ARG A 7 -2.765 26.036 10.764 1.00 0.00 N ATOM 0 H ARG A 7 -1.219 26.878 2.416 1.00 0.00 H new ATOM 0 HA ARG A 7 0.401 27.861 4.583 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.149 27.875 4.440 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.094 26.149 4.739 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.506 27.618 6.707 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.160 28.197 6.656 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.949 25.844 6.853 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.281 25.326 7.004 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.531 27.252 8.980 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.997 24.115 8.186 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.603 23.867 9.827 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.370 26.929 11.058 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.250 25.446 11.440 1.00 0.00 H new ATOM 126 N ASN A 8 1.390 25.819 5.620 1.00 0.00 N ATOM 127 CA ASN A 8 2.292 24.725 5.955 1.00 0.00 C ATOM 128 C ASN A 8 1.575 23.693 6.821 1.00 0.00 C ATOM 129 O ASN A 8 0.367 23.783 7.041 1.00 0.00 O ATOM 130 CB ASN A 8 3.602 25.237 6.547 1.00 0.00 C ATOM 131 CG ASN A 8 3.403 26.198 7.704 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.131 27.390 7.499 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.574 25.693 8.926 1.00 0.00 N ATOM 0 H ASN A 8 1.498 26.649 6.203 1.00 0.00 H new ATOM 0 HA ASN A 8 2.583 24.208 5.040 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.195 24.388 6.887 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.176 25.734 5.765 1.00 0.00 H new ATOM 0 HD21 ASN A 8 3.482 26.295 9.744 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.797 24.705 9.043 1.00 0.00 H new ATOM 140 N GLN A 9 2.289 22.612 7.124 1.00 0.00 N ATOM 141 CA GLN A 9 1.676 21.448 7.751 1.00 0.00 C ATOM 142 C GLN A 9 2.024 21.398 9.234 1.00 0.00 C ATOM 143 O GLN A 9 1.215 21.751 10.090 1.00 0.00 O ATOM 144 CB GLN A 9 2.050 20.138 7.052 1.00 0.00 C ATOM 145 CG GLN A 9 0.905 19.510 6.280 1.00 0.00 C ATOM 146 CD GLN A 9 1.370 18.583 5.184 1.00 0.00 C ATOM 147 OE1 GLN A 9 1.057 17.396 5.159 1.00 0.00 O ATOM 148 NE2 GLN A 9 2.155 19.141 4.265 1.00 0.00 N ATOM 0 H GLN A 9 3.289 22.519 6.946 1.00 0.00 H new ATOM 0 HA GLN A 9 0.596 21.556 7.647 1.00 0.00 H new ATOM 0 HB2 GLN A 9 2.878 20.325 6.368 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.407 19.428 7.798 1.00 0.00 H new ATOM 0 HG2 GLN A 9 0.269 18.956 6.971 1.00 0.00 H new ATOM 0 HG3 GLN A 9 0.292 20.299 5.845 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.388 20.132 4.327 1.00 0.00 H new ATOM 0 HE22 GLN A 9 2.523 18.577 3.499 1.00 0.00 H new ATOM 157 N ARG A 10 3.190 20.828 9.529 1.00 0.00 N ATOM 158 CA ARG A 10 3.548 20.497 10.903 1.00 0.00 C ATOM 159 C ARG A 10 2.608 19.430 11.455 1.00 0.00 C ATOM 160 O ARG A 10 1.444 19.349 11.059 1.00 0.00 O ATOM 161 CB ARG A 10 3.522 21.733 11.811 1.00 0.00 C ATOM 162 CG ARG A 10 4.710 21.852 12.755 1.00 0.00 C ATOM 163 CD ARG A 10 5.321 23.212 12.702 1.00 0.00 C ATOM 164 NE ARG A 10 6.454 23.269 11.790 1.00 0.00 N ATOM 165 CZ ARG A 10 7.273 24.319 11.706 1.00 0.00 C ATOM 166 NH1 ARG A 10 7.226 25.310 12.591 1.00 0.00 N ATOM 167 NH2 ARG A 10 8.195 24.350 10.743 1.00 0.00 N ATOM 0 H ARG A 10 3.900 20.587 8.837 1.00 0.00 H new ATOM 0 HA ARG A 10 4.567 20.110 10.890 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.480 22.625 11.186 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.606 21.714 12.402 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.388 21.637 13.774 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.460 21.105 12.493 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.568 23.935 12.389 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.646 23.502 13.701 1.00 0.00 H new ATOM 0 HE ARG A 10 6.631 22.467 11.185 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.553 25.279 13.357 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.863 26.102 12.504 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.268 23.577 10.082 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.827 25.147 10.668 1.00 0.00 H new ATOM 181 N LYS A 11 3.190 18.478 12.179 1.00 0.00 N ATOM 182 CA LYS A 11 2.476 17.268 12.565 1.00 0.00 C ATOM 183 C LYS A 11 2.096 16.459 11.330 1.00 0.00 C ATOM 184 O LYS A 11 2.089 16.976 10.212 1.00 0.00 O ATOM 185 CB LYS A 11 1.210 17.585 13.363 1.00 0.00 C ATOM 186 CG LYS A 11 1.432 18.564 14.516 1.00 0.00 C ATOM 187 CD LYS A 11 2.479 18.092 15.506 1.00 0.00 C ATOM 188 CE LYS A 11 3.832 18.635 15.280 1.00 0.00 C ATOM 189 NZ LYS A 11 4.775 18.221 16.328 1.00 0.00 N ATOM 0 H LYS A 11 4.154 18.522 12.509 1.00 0.00 H new ATOM 0 HA LYS A 11 3.147 16.688 13.198 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.461 17.998 12.688 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.802 16.656 13.762 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.733 19.530 14.111 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.489 18.718 15.040 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.157 18.363 16.511 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.529 17.004 15.470 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.199 18.301 14.310 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.784 19.723 15.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.713 18.624 16.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.439 18.562 17.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.841 17.183 16.345 1.00 0.00 H new ATOM 203 N ILE A 12 1.994 15.146 11.519 1.00 0.00 N ATOM 204 CA ILE A 12 1.850 14.223 10.401 1.00 0.00 C ATOM 205 C ILE A 12 0.741 13.215 10.684 1.00 0.00 C ATOM 206 O ILE A 12 0.134 13.230 11.756 1.00 0.00 O ATOM 207 CB ILE A 12 3.224 13.512 10.101 1.00 0.00 C ATOM 208 CG1 ILE A 12 4.358 14.571 10.122 1.00 0.00 C ATOM 209 CG2 ILE A 12 3.204 12.707 8.784 1.00 0.00 C ATOM 210 CD1 ILE A 12 5.743 14.033 9.689 1.00 0.00 C ATOM 0 H ILE A 12 2.009 14.699 12.436 1.00 0.00 H new ATOM 0 HA ILE A 12 1.565 14.782 9.510 1.00 0.00 H new ATOM 0 HB ILE A 12 3.409 12.775 10.883 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.081 15.396 9.465 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.439 14.979 11.130 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.176 12.239 8.629 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.435 11.936 8.840 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.986 13.376 7.952 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.476 14.838 9.733 1.00 0.00 H new ATOM 0 HD12 ILE A 12 6.047 13.229 10.359 1.00 0.00 H new ATOM 0 HD13 ILE A 12 5.683 13.652 8.669 1.00 0.00 H new ATOM 222 N ILE A 13 0.328 12.513 9.632 1.00 0.00 N ATOM 223 CA ILE A 13 -0.895 11.719 9.677 1.00 0.00 C ATOM 224 C ILE A 13 -0.575 10.242 9.476 1.00 0.00 C ATOM 225 O ILE A 13 0.458 9.887 8.909 1.00 0.00 O ATOM 226 CB ILE A 13 -1.920 12.247 8.602 1.00 0.00 C ATOM 227 CG1 ILE A 13 -3.290 11.554 8.823 1.00 0.00 C ATOM 228 CG2 ILE A 13 -1.407 12.076 7.157 1.00 0.00 C ATOM 229 CD1 ILE A 13 -4.466 12.198 8.049 1.00 0.00 C ATOM 0 H ILE A 13 0.822 12.478 8.740 1.00 0.00 H new ATOM 0 HA ILE A 13 -1.358 11.823 10.658 1.00 0.00 H new ATOM 0 HB ILE A 13 -2.040 13.322 8.737 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.206 10.508 8.527 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.522 11.567 9.888 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.153 12.456 6.459 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -0.477 12.631 7.033 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -1.228 11.020 6.957 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.384 11.651 8.261 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.582 13.236 8.361 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.261 12.161 6.979 1.00 0.00 H new ATOM 241 N LYS A 14 -1.593 9.411 9.704 1.00 0.00 N ATOM 242 CA LYS A 14 -1.443 7.973 9.536 1.00 0.00 C ATOM 243 C LYS A 14 -2.253 7.487 8.340 1.00 0.00 C ATOM 244 O LYS A 14 -3.181 8.153 7.883 1.00 0.00 O ATOM 245 CB LYS A 14 -1.886 7.205 10.783 1.00 0.00 C ATOM 246 CG LYS A 14 -3.360 7.399 11.140 1.00 0.00 C ATOM 247 CD LYS A 14 -3.663 7.111 12.598 1.00 0.00 C ATOM 248 CE LYS A 14 -4.864 6.286 12.828 1.00 0.00 C ATOM 249 NZ LYS A 14 -4.593 5.156 13.727 1.00 0.00 N ATOM 0 H LYS A 14 -2.521 9.710 10.003 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.383 7.781 9.369 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.696 6.143 10.630 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.273 7.519 11.628 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.651 8.424 10.910 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.968 6.747 10.513 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.803 6.608 13.041 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.784 8.058 13.124 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.653 6.906 13.253 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.233 5.910 11.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.463 4.603 13.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.858 4.549 13.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.265 5.515 14.647 1.00 0.00 H new ATOM 263 N CYS A 15 -1.832 6.353 7.791 1.00 0.00 N ATOM 264 CA CYS A 15 -2.367 5.889 6.508 1.00 0.00 C ATOM 265 C CYS A 15 -3.477 4.873 6.754 1.00 0.00 C ATOM 266 O CYS A 15 -3.224 3.770 7.246 1.00 0.00 O ATOM 267 CB CYS A 15 -1.246 5.323 5.645 1.00 0.00 C ATOM 268 SG CYS A 15 -1.690 4.958 3.932 1.00 0.00 S ATOM 0 H CYS A 15 -1.129 5.741 8.206 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.800 6.727 5.961 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.419 6.033 5.644 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.880 4.407 6.110 1.00 0.00 H new ATOM 273 N PHE A 16 -4.605 5.101 6.075 1.00 0.00 N ATOM 274 CA PHE A 16 -5.755 4.222 6.209 1.00 0.00 C ATOM 275 C PHE A 16 -5.514 2.893 5.500 1.00 0.00 C ATOM 276 O PHE A 16 -6.314 1.959 5.636 1.00 0.00 O ATOM 277 CB PHE A 16 -7.074 4.841 5.676 1.00 0.00 C ATOM 278 CG PHE A 16 -7.617 5.902 6.590 1.00 0.00 C ATOM 279 CD1 PHE A 16 -8.412 5.480 7.659 1.00 0.00 C ATOM 280 CD2 PHE A 16 -7.374 7.263 6.413 1.00 0.00 C ATOM 281 CE1 PHE A 16 -8.994 6.396 8.519 1.00 0.00 C ATOM 282 CE2 PHE A 16 -7.951 8.206 7.271 1.00 0.00 C ATOM 283 CZ PHE A 16 -8.771 7.761 8.321 1.00 0.00 C ATOM 0 H PHE A 16 -4.740 5.882 5.433 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.873 4.064 7.281 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -6.899 5.270 4.689 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -7.818 4.054 5.554 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -8.575 4.424 7.817 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -6.735 7.593 5.607 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -9.615 6.058 9.336 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -7.768 9.261 7.128 1.00 0.00 H new ATOM 0 HZ PHE A 16 -9.233 8.480 8.981 1.00 0.00 H new ATOM 293 N ASN A 17 -4.573 2.895 4.565 1.00 0.00 N ATOM 294 CA ASN A 17 -4.541 1.874 3.511 1.00 0.00 C ATOM 295 C ASN A 17 -3.585 0.756 3.899 1.00 0.00 C ATOM 296 O ASN A 17 -3.944 -0.419 3.910 1.00 0.00 O ATOM 297 CB ASN A 17 -4.234 2.522 2.159 1.00 0.00 C ATOM 298 CG ASN A 17 -4.410 1.581 0.986 1.00 0.00 C ATOM 299 OD1 ASN A 17 -5.520 1.442 0.446 1.00 0.00 O ATOM 300 ND2 ASN A 17 -3.365 0.803 0.692 1.00 0.00 N ATOM 0 H ASN A 17 -3.824 3.585 4.509 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.520 1.408 3.402 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.885 3.386 2.023 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.209 2.893 2.167 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.461 0.060 -0.000 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.471 0.952 1.160 1.00 0.00 H new ATOM 307 N CYS A 18 -2.361 1.147 4.254 1.00 0.00 N ATOM 308 CA CYS A 18 -1.396 0.201 4.797 1.00 0.00 C ATOM 309 C CYS A 18 -1.496 0.146 6.316 1.00 0.00 C ATOM 310 O CYS A 18 -1.037 -0.805 6.949 1.00 0.00 O ATOM 311 CB CYS A 18 0.020 0.504 4.323 1.00 0.00 C ATOM 312 SG CYS A 18 0.615 2.169 4.691 1.00 0.00 S ATOM 0 H CYS A 18 -2.020 2.105 4.175 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.641 -0.790 4.415 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.700 -0.216 4.778 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.066 0.349 3.245 1.00 0.00 H new ATOM 317 N GLY A 19 -1.873 1.283 6.899 1.00 0.00 N ATOM 318 CA GLY A 19 -1.968 1.399 8.346 1.00 0.00 C ATOM 319 C GLY A 19 -0.832 2.260 8.889 1.00 0.00 C ATOM 320 O GLY A 19 -0.956 2.875 9.948 1.00 0.00 O ATOM 0 H GLY A 19 -2.116 2.133 6.390 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.927 1.838 8.619 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.930 0.408 8.799 1.00 0.00 H new ATOM 324 N LYS A 20 0.333 2.127 8.261 1.00 0.00 N ATOM 325 CA LYS A 20 1.557 2.711 8.796 1.00 0.00 C ATOM 326 C LYS A 20 1.432 4.229 8.867 1.00 0.00 C ATOM 327 O LYS A 20 0.438 4.805 8.426 1.00 0.00 O ATOM 328 CB LYS A 20 2.778 2.345 7.951 1.00 0.00 C ATOM 329 CG LYS A 20 3.570 1.153 8.493 1.00 0.00 C ATOM 330 CD LYS A 20 4.869 0.914 7.747 1.00 0.00 C ATOM 331 CE LYS A 20 6.078 0.924 8.591 1.00 0.00 C ATOM 332 NZ LYS A 20 7.298 0.680 7.811 1.00 0.00 N ATOM 0 H LYS A 20 0.454 1.621 7.384 1.00 0.00 H new ATOM 0 HA LYS A 20 1.698 2.303 9.797 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.451 2.121 6.936 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.438 3.210 7.890 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.789 1.319 9.548 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.953 0.257 8.433 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.807 -0.047 7.237 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.975 1.678 6.976 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.158 1.886 9.097 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.985 0.163 9.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.123 0.696 8.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.234 -0.249 7.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.402 1.420 7.088 1.00 0.00 H new ATOM 346 N GLU A 21 2.364 4.843 9.591 1.00 0.00 N ATOM 347 CA GLU A 21 2.266 6.261 9.912 1.00 0.00 C ATOM 348 C GLU A 21 3.291 7.059 9.115 1.00 0.00 C ATOM 349 O GLU A 21 4.495 6.820 9.211 1.00 0.00 O ATOM 350 CB GLU A 21 2.497 6.407 11.422 1.00 0.00 C ATOM 351 CG GLU A 21 3.772 6.454 12.042 1.00 0.00 C ATOM 352 CD GLU A 21 4.326 7.809 12.370 1.00 0.00 C ATOM 353 OE1 GLU A 21 4.192 8.792 11.662 1.00 0.00 O ATOM 354 OE2 GLU A 21 4.854 7.841 13.503 1.00 0.00 O ATOM 0 H GLU A 21 3.193 4.381 9.965 1.00 0.00 H new ATOM 0 HA GLU A 21 1.284 6.652 9.646 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.984 7.322 11.718 1.00 0.00 H new ATOM 0 HB3 GLU A 21 1.965 5.578 11.890 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.720 5.878 12.966 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.483 5.947 11.390 1.00 0.00 H new ATOM 361 N GLY A 22 2.809 8.102 8.444 1.00 0.00 N ATOM 362 CA GLY A 22 3.697 9.091 7.843 1.00 0.00 C ATOM 363 C GLY A 22 3.467 9.172 6.337 1.00 0.00 C ATOM 364 O GLY A 22 4.265 9.770 5.612 1.00 0.00 O ATOM 0 H GLY A 22 1.815 8.283 8.304 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.523 10.067 8.296 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.735 8.826 8.044 1.00 0.00 H new ATOM 368 N HIS A 23 2.267 8.781 5.916 1.00 0.00 N ATOM 369 CA HIS A 23 1.762 9.162 4.597 1.00 0.00 C ATOM 370 C HIS A 23 0.265 8.899 4.511 1.00 0.00 C ATOM 371 O HIS A 23 -0.329 8.293 5.402 1.00 0.00 O ATOM 372 CB HIS A 23 2.484 8.451 3.429 1.00 0.00 C ATOM 373 CG HIS A 23 2.280 6.966 3.426 1.00 0.00 C ATOM 374 ND1 HIS A 23 3.047 6.076 4.134 1.00 0.00 N ATOM 375 CD2 HIS A 23 1.261 6.239 2.896 1.00 0.00 C ATOM 376 CE1 HIS A 23 2.490 4.876 4.074 1.00 0.00 C ATOM 377 NE2 HIS A 23 1.401 4.949 3.341 1.00 0.00 N ATOM 0 H HIS A 23 1.629 8.204 6.464 1.00 0.00 H new ATOM 0 HA HIS A 23 1.966 10.227 4.490 1.00 0.00 H new ATOM 0 HB2 HIS A 23 2.127 8.862 2.485 1.00 0.00 H new ATOM 0 HB3 HIS A 23 3.551 8.665 3.486 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.910 6.303 4.628 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.484 6.609 2.244 1.00 0.00 H new ATOM 0 HE1 HIS A 23 2.869 3.983 4.550 1.00 0.00 H new ATOM 385 N ILE A 24 -0.364 9.490 3.498 1.00 0.00 N ATOM 386 CA ILE A 24 -1.792 9.340 3.297 1.00 0.00 C ATOM 387 C ILE A 24 -2.084 8.414 2.122 1.00 0.00 C ATOM 388 O ILE A 24 -1.225 8.139 1.287 1.00 0.00 O ATOM 389 CB ILE A 24 -2.476 10.752 3.106 1.00 0.00 C ATOM 390 CG1 ILE A 24 -1.779 11.499 1.945 1.00 0.00 C ATOM 391 CG2 ILE A 24 -2.501 11.578 4.409 1.00 0.00 C ATOM 392 CD1 ILE A 24 -2.613 12.643 1.319 1.00 0.00 C ATOM 0 H ILE A 24 0.100 10.078 2.805 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.219 8.879 4.188 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.524 10.601 2.847 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.838 11.911 2.309 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.531 10.779 1.165 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.981 12.538 4.222 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.059 11.036 5.173 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.481 11.744 4.754 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.045 13.109 0.514 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.543 12.239 0.920 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.839 13.388 2.082 1.00 0.00 H new ATOM 404 N ALA A 25 -3.319 7.927 2.064 1.00 0.00 N ATOM 405 CA ALA A 25 -3.610 6.717 1.277 1.00 0.00 C ATOM 406 C ALA A 25 -3.721 7.067 -0.197 1.00 0.00 C ATOM 407 O ALA A 25 -3.361 6.275 -1.073 1.00 0.00 O ATOM 408 CB ALA A 25 -4.913 6.118 1.814 1.00 0.00 C ATOM 0 H ALA A 25 -4.124 8.335 2.539 1.00 0.00 H new ATOM 0 HA ALA A 25 -2.807 5.986 1.371 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.158 5.217 1.251 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.791 5.866 2.867 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.719 6.844 1.706 1.00 0.00 H new ATOM 414 N LYS A 26 -3.871 8.371 -0.442 1.00 0.00 N ATOM 415 CA LYS A 26 -3.990 8.873 -1.810 1.00 0.00 C ATOM 416 C LYS A 26 -2.634 8.941 -2.484 1.00 0.00 C ATOM 417 O LYS A 26 -2.519 8.811 -3.706 1.00 0.00 O ATOM 418 CB LYS A 26 -4.635 10.267 -1.797 1.00 0.00 C ATOM 419 CG LYS A 26 -3.790 11.339 -1.112 1.00 0.00 C ATOM 420 CD LYS A 26 -3.041 12.225 -2.090 1.00 0.00 C ATOM 421 CE LYS A 26 -3.901 13.060 -2.949 1.00 0.00 C ATOM 422 NZ LYS A 26 -4.658 14.053 -2.176 1.00 0.00 N ATOM 0 H LYS A 26 -3.912 9.090 0.281 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.619 8.184 -2.375 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.830 10.575 -2.824 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.600 10.204 -1.294 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.436 11.960 -0.491 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.074 10.858 -0.446 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.370 12.876 -1.529 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.418 11.596 -2.725 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.286 13.571 -3.690 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.595 12.422 -3.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.143 14.704 -2.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.362 13.568 -1.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.006 14.591 -1.570 1.00 0.00 H new ATOM 436 N ASN A 27 -1.581 9.022 -1.671 1.00 0.00 N ATOM 437 CA ASN A 27 -0.222 8.846 -2.162 1.00 0.00 C ATOM 438 C ASN A 27 0.346 7.491 -1.768 1.00 0.00 C ATOM 439 O ASN A 27 1.549 7.244 -1.899 1.00 0.00 O ATOM 440 CB ASN A 27 0.665 10.028 -1.756 1.00 0.00 C ATOM 441 CG ASN A 27 0.945 10.075 -0.266 1.00 0.00 C ATOM 442 OD1 ASN A 27 1.364 9.074 0.333 1.00 0.00 O ATOM 443 ND2 ASN A 27 0.689 11.231 0.347 1.00 0.00 N ATOM 0 H ASN A 27 -1.647 9.208 -0.670 1.00 0.00 H new ATOM 0 HA ASN A 27 -0.246 8.844 -3.252 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.610 9.968 -2.296 1.00 0.00 H new ATOM 0 HB3 ASN A 27 0.183 10.958 -2.059 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.837 11.319 1.352 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.345 12.028 -0.189 1.00 0.00 H new ATOM 450 N CYS A 28 -0.563 6.534 -1.585 1.00 0.00 N ATOM 451 CA CYS A 28 -0.163 5.182 -1.195 1.00 0.00 C ATOM 452 C CYS A 28 -0.295 4.240 -2.387 1.00 0.00 C ATOM 453 O CYS A 28 -1.398 3.993 -2.877 1.00 0.00 O ATOM 454 CB CYS A 28 -0.998 4.713 -0.003 1.00 0.00 C ATOM 455 SG CYS A 28 -0.419 3.200 0.788 1.00 0.00 S ATOM 0 H CYS A 28 -1.568 6.666 -1.699 1.00 0.00 H new ATOM 0 HA CYS A 28 0.882 5.182 -0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.019 5.509 0.742 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.025 4.561 -0.336 1.00 0.00 H new ATOM 460 N ARG A 29 0.804 3.559 -2.703 1.00 0.00 N ATOM 461 CA ARG A 29 0.756 2.414 -3.607 1.00 0.00 C ATOM 462 C ARG A 29 1.419 1.204 -2.954 1.00 0.00 C ATOM 463 O ARG A 29 1.880 0.288 -3.646 1.00 0.00 O ATOM 464 CB ARG A 29 1.433 2.723 -4.946 1.00 0.00 C ATOM 465 CG ARG A 29 2.710 3.546 -4.841 1.00 0.00 C ATOM 466 CD ARG A 29 3.557 3.405 -6.060 1.00 0.00 C ATOM 467 NE ARG A 29 4.314 2.162 -6.060 1.00 0.00 N ATOM 468 CZ ARG A 29 5.240 1.869 -5.144 1.00 0.00 C ATOM 469 NH1 ARG A 29 5.678 2.782 -4.283 1.00 0.00 N ATOM 470 NH2 ARG A 29 5.779 0.649 -5.130 1.00 0.00 N ATOM 0 H ARG A 29 1.735 3.779 -2.348 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.292 2.191 -3.806 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.664 1.782 -5.446 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.725 3.256 -5.581 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.456 4.596 -4.694 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.276 3.229 -3.965 1.00 0.00 H new ATOM 0 HD2 ARG A 29 2.924 3.444 -6.947 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.245 4.248 -6.122 1.00 0.00 H new ATOM 0 HE ARG A 29 4.128 1.481 -6.796 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.306 3.731 -4.313 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.386 2.533 -3.592 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.483 -0.047 -5.814 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.487 0.412 -4.435 1.00 0.00 H new ATOM 484 N ALA A 30 1.111 1.029 -1.678 1.00 0.00 N ATOM 485 CA ALA A 30 1.513 -0.160 -0.932 1.00 0.00 C ATOM 486 C ALA A 30 0.964 -1.420 -1.581 1.00 0.00 C ATOM 487 O ALA A 30 -0.193 -1.438 -2.015 1.00 0.00 O ATOM 488 CB ALA A 30 0.963 -0.001 0.499 1.00 0.00 C ATOM 0 H ALA A 30 0.577 1.703 -1.129 1.00 0.00 H new ATOM 0 HA ALA A 30 2.599 -0.257 -0.922 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.241 -0.871 1.094 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.382 0.898 0.952 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.123 0.083 0.464 1.00 0.00 H new ATOM 494 N PRO A 31 1.696 -2.547 -1.467 1.00 0.00 N ATOM 495 CA PRO A 31 1.042 -3.853 -1.546 1.00 0.00 C ATOM 496 C PRO A 31 0.416 -4.189 -0.203 1.00 0.00 C ATOM 497 O PRO A 31 -0.245 -3.351 0.417 1.00 0.00 O ATOM 498 CB PRO A 31 2.234 -4.638 -2.083 1.00 0.00 C ATOM 499 CG PRO A 31 3.460 -3.953 -1.492 1.00 0.00 C ATOM 500 CD PRO A 31 3.073 -2.592 -1.002 1.00 0.00 C ATOM 0 HA PRO A 31 0.167 -4.021 -2.174 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.184 -5.685 -1.783 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.259 -4.620 -3.173 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.864 -4.547 -0.672 1.00 0.00 H new ATOM 0 HG3 PRO A 31 4.245 -3.873 -2.244 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.152 -2.500 0.081 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.686 -1.802 -1.435 1.00 0.00 H new ATOM 508 N ARG A 32 0.463 -5.471 0.155 1.00 0.00 N ATOM 509 CA ARG A 32 -0.374 -5.995 1.230 1.00 0.00 C ATOM 510 C ARG A 32 -1.846 -5.921 0.834 1.00 0.00 C ATOM 511 O ARG A 32 -2.503 -4.899 1.038 1.00 0.00 O ATOM 512 CB ARG A 32 -0.150 -5.243 2.547 1.00 0.00 C ATOM 513 CG ARG A 32 -0.659 -5.965 3.786 1.00 0.00 C ATOM 514 CD ARG A 32 -1.721 -5.190 4.487 1.00 0.00 C ATOM 515 NE ARG A 32 -2.991 -5.904 4.520 1.00 0.00 N ATOM 516 CZ ARG A 32 -3.208 -6.970 5.294 1.00 0.00 C ATOM 517 NH1 ARG A 32 -2.213 -7.585 5.926 1.00 0.00 N ATOM 518 NH2 ARG A 32 -4.443 -7.465 5.386 1.00 0.00 N ATOM 0 H ARG A 32 1.070 -6.164 -0.283 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.090 -7.035 1.389 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.917 -5.055 2.665 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.640 -4.271 2.483 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.051 -6.941 3.501 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.172 -6.142 4.469 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.400 -4.976 5.506 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.858 -4.231 3.988 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.750 -5.574 3.924 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.257 -7.244 5.825 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.406 -8.398 6.512 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.207 -7.030 4.869 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.624 -8.279 5.973 1.00 0.00 H new ATOM 532 N LYS A 33 -2.276 -6.909 0.052 1.00 0.00 N ATOM 533 CA LYS A 33 -3.543 -6.817 -0.666 1.00 0.00 C ATOM 534 C LYS A 33 -3.788 -8.090 -1.470 1.00 0.00 C ATOM 535 O LYS A 33 -2.907 -8.560 -2.191 1.00 0.00 O ATOM 536 CB LYS A 33 -3.571 -5.616 -1.612 1.00 0.00 C ATOM 537 CG LYS A 33 -4.896 -5.443 -2.357 1.00 0.00 C ATOM 538 CD LYS A 33 -4.938 -4.192 -3.214 1.00 0.00 C ATOM 539 CE LYS A 33 -4.976 -4.439 -4.667 1.00 0.00 C ATOM 540 NZ LYS A 33 -6.242 -5.051 -5.091 1.00 0.00 N ATOM 0 H LYS A 33 -1.767 -7.780 -0.100 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.328 -6.689 0.079 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.366 -4.711 -1.040 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.767 -5.721 -2.341 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.067 -6.315 -2.989 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.711 -5.408 -1.634 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.815 -3.607 -2.936 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.063 -3.583 -2.986 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.833 -3.498 -5.198 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.148 -5.091 -4.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.065 -5.703 -5.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.657 -5.576 -4.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.902 -4.308 -5.397 1.00 0.00 H new ATOM 554 N ARG A 34 -5.051 -8.507 -1.508 1.00 0.00 N ATOM 555 CA ARG A 34 -5.482 -9.549 -2.431 1.00 0.00 C ATOM 556 C ARG A 34 -4.799 -10.871 -2.097 1.00 0.00 C ATOM 557 O ARG A 34 -4.141 -10.999 -1.064 1.00 0.00 O ATOM 558 CB ARG A 34 -5.195 -9.169 -3.889 1.00 0.00 C ATOM 559 CG ARG A 34 -6.375 -8.554 -4.628 1.00 0.00 C ATOM 560 CD ARG A 34 -7.165 -9.585 -5.360 1.00 0.00 C ATOM 561 NE ARG A 34 -8.333 -10.017 -4.606 1.00 0.00 N ATOM 562 CZ ARG A 34 -9.500 -10.322 -5.177 1.00 0.00 C ATOM 563 NH1 ARG A 34 -9.619 -10.442 -6.496 1.00 0.00 N ATOM 564 NH2 ARG A 34 -10.559 -10.566 -4.404 1.00 0.00 N ATOM 0 H ARG A 34 -5.791 -8.139 -0.911 1.00 0.00 H new ATOM 0 HA ARG A 34 -6.560 -9.660 -2.317 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -4.363 -8.465 -3.910 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -4.872 -10.061 -4.426 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -7.020 -8.038 -3.917 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -6.013 -7.805 -5.332 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.483 -9.182 -6.321 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -6.530 -10.446 -5.570 1.00 0.00 H new ATOM 0 HE ARG A 34 -8.256 -10.090 -3.592 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.807 -10.300 -7.096 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -10.523 -10.676 -6.907 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.471 -10.518 -3.389 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -11.457 -10.800 -4.828 1.00 0.00 H new ATOM 578 N GLY A 35 -5.146 -11.901 -2.864 1.00 0.00 N ATOM 579 CA GLY A 35 -4.772 -13.267 -2.521 1.00 0.00 C ATOM 580 C GLY A 35 -3.795 -13.826 -3.548 1.00 0.00 C ATOM 581 O GLY A 35 -3.077 -13.079 -4.212 1.00 0.00 O ATOM 0 H GLY A 35 -5.685 -11.814 -3.726 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.319 -13.288 -1.530 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.662 -13.894 -2.478 1.00 0.00 H new ATOM 585 N CYS A 36 -3.919 -15.126 -3.803 1.00 0.00 N ATOM 586 CA CYS A 36 -3.182 -15.763 -4.885 1.00 0.00 C ATOM 587 C CYS A 36 -4.138 -16.219 -5.984 1.00 0.00 C ATOM 588 O CYS A 36 -4.826 -17.232 -5.841 1.00 0.00 O ATOM 589 CB CYS A 36 -2.334 -16.924 -4.368 1.00 0.00 C ATOM 590 SG CYS A 36 -0.950 -17.372 -5.444 1.00 0.00 S ATOM 0 H CYS A 36 -4.523 -15.756 -3.275 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.499 -15.029 -5.312 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.944 -16.664 -3.384 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.974 -17.796 -4.237 1.00 0.00 H new ATOM 595 N TRP A 37 -3.914 -15.676 -7.182 1.00 0.00 N ATOM 596 CA TRP A 37 -4.703 -16.051 -8.343 1.00 0.00 C ATOM 597 C TRP A 37 -4.252 -17.402 -8.894 1.00 0.00 C ATOM 598 O TRP A 37 -4.932 -17.990 -9.741 1.00 0.00 O ATOM 599 CB TRP A 37 -4.682 -14.953 -9.410 1.00 0.00 C ATOM 600 CG TRP A 37 -6.015 -14.586 -9.959 1.00 0.00 C ATOM 601 CD1 TRP A 37 -7.041 -13.958 -9.307 1.00 0.00 C ATOM 602 CD2 TRP A 37 -6.480 -14.819 -11.299 1.00 0.00 C ATOM 603 NE1 TRP A 37 -8.110 -13.782 -10.155 1.00 0.00 N ATOM 604 CE2 TRP A 37 -7.793 -14.302 -11.378 1.00 0.00 C ATOM 605 CE3 TRP A 37 -5.905 -15.403 -12.421 1.00 0.00 C ATOM 606 CZ2 TRP A 37 -8.542 -14.363 -12.545 1.00 0.00 C ATOM 607 CZ3 TRP A 37 -6.650 -15.466 -13.581 1.00 0.00 C ATOM 608 CH2 TRP A 37 -7.944 -14.955 -13.646 1.00 0.00 C ATOM 0 H TRP A 37 -3.194 -14.978 -7.367 1.00 0.00 H new ATOM 0 HA TRP A 37 -5.741 -16.161 -8.028 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -4.223 -14.061 -8.983 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -4.044 -15.278 -10.232 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -7.015 -13.645 -8.274 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -8.994 -13.336 -9.911 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -4.900 -15.798 -12.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -9.546 -13.967 -12.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -6.219 -15.923 -14.460 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -8.493 -15.022 -14.574 1.00 0.00 H new ATOM 619 N LYS A 38 -2.966 -17.686 -8.691 1.00 0.00 N ATOM 620 CA LYS A 38 -2.309 -18.797 -9.364 1.00 0.00 C ATOM 621 C LYS A 38 -2.900 -20.124 -8.903 1.00 0.00 C ATOM 622 O LYS A 38 -2.975 -21.085 -9.669 1.00 0.00 O ATOM 623 CB LYS A 38 -0.801 -18.807 -9.106 1.00 0.00 C ATOM 624 CG LYS A 38 0.026 -19.316 -10.287 1.00 0.00 C ATOM 625 CD LYS A 38 -0.377 -20.706 -10.742 1.00 0.00 C ATOM 626 CE LYS A 38 0.583 -21.362 -11.649 1.00 0.00 C ATOM 627 NZ LYS A 38 0.216 -21.189 -13.061 1.00 0.00 N ATOM 0 H LYS A 38 -2.360 -17.158 -8.063 1.00 0.00 H new ATOM 0 HA LYS A 38 -2.477 -18.666 -10.433 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.478 -17.796 -8.858 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.595 -19.430 -8.236 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.079 -18.623 -11.122 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.080 -19.323 -10.009 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.513 -21.336 -9.863 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.343 -20.643 -11.242 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.579 -20.952 -11.481 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.633 -22.426 -11.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.917 -21.666 -13.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.723 -21.603 -13.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.193 -20.175 -13.292 1.00 0.00 H new ATOM 641 N CYS A 39 -3.121 -20.224 -7.594 1.00 0.00 N ATOM 642 CA CYS A 39 -3.559 -21.472 -6.990 1.00 0.00 C ATOM 643 C CYS A 39 -4.993 -21.354 -6.491 1.00 0.00 C ATOM 644 O CYS A 39 -5.800 -22.270 -6.637 1.00 0.00 O ATOM 645 CB CYS A 39 -2.607 -21.923 -5.885 1.00 0.00 C ATOM 646 SG CYS A 39 -2.320 -20.699 -4.586 1.00 0.00 S ATOM 0 H CYS A 39 -3.003 -19.454 -6.935 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.539 -22.245 -7.758 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.005 -22.829 -5.429 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.650 -22.186 -6.335 1.00 0.00 H new ATOM 651 N GLY A 40 -5.320 -20.174 -5.970 1.00 0.00 N ATOM 652 CA GLY A 40 -6.678 -19.885 -5.536 1.00 0.00 C ATOM 653 C GLY A 40 -6.774 -19.919 -4.014 1.00 0.00 C ATOM 654 O GLY A 40 -7.865 -19.997 -3.450 1.00 0.00 O ATOM 0 H GLY A 40 -4.662 -19.406 -5.840 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.982 -18.905 -5.903 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.366 -20.614 -5.966 1.00 0.00 H new ATOM 658 N LYS A 41 -5.661 -19.555 -3.377 1.00 0.00 N ATOM 659 CA LYS A 41 -5.612 -19.484 -1.922 1.00 0.00 C ATOM 660 C LYS A 41 -5.023 -18.148 -1.480 1.00 0.00 C ATOM 661 O LYS A 41 -4.382 -17.451 -2.268 1.00 0.00 O ATOM 662 CB LYS A 41 -4.784 -20.623 -1.328 1.00 0.00 C ATOM 663 CG LYS A 41 -5.622 -21.801 -0.826 1.00 0.00 C ATOM 664 CD LYS A 41 -5.309 -23.101 -1.542 1.00 0.00 C ATOM 665 CE LYS A 41 -6.474 -23.759 -2.163 1.00 0.00 C ATOM 666 NZ LYS A 41 -6.549 -23.500 -3.607 1.00 0.00 N ATOM 0 H LYS A 41 -4.789 -19.307 -3.844 1.00 0.00 H new ATOM 0 HA LYS A 41 -6.635 -19.578 -1.556 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -4.084 -20.983 -2.083 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -4.189 -20.234 -0.501 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -5.451 -21.931 0.243 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.679 -21.568 -0.954 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.565 -22.905 -2.314 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -4.855 -23.791 -0.831 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.418 -24.834 -1.990 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.387 -23.406 -1.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.537 -23.576 -3.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -6.194 -22.543 -3.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -5.969 -24.198 -4.115 1.00 0.00 H new ATOM 680 N GLU A 42 -5.441 -17.703 -0.298 1.00 0.00 N ATOM 681 CA GLU A 42 -5.193 -16.330 0.130 1.00 0.00 C ATOM 682 C GLU A 42 -4.230 -16.305 1.307 1.00 0.00 C ATOM 683 O GLU A 42 -4.623 -16.166 2.464 1.00 0.00 O ATOM 684 CB GLU A 42 -6.550 -15.711 0.489 1.00 0.00 C ATOM 685 CG GLU A 42 -7.612 -15.506 -0.429 1.00 0.00 C ATOM 686 CD GLU A 42 -9.009 -15.660 0.095 1.00 0.00 C ATOM 687 OE1 GLU A 42 -9.464 -15.020 1.027 1.00 0.00 O ATOM 688 OE2 GLU A 42 -9.626 -16.587 -0.474 1.00 0.00 O ATOM 0 H GLU A 42 -5.951 -18.271 0.378 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.724 -15.750 -0.665 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -6.959 -16.327 1.290 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.331 -14.734 0.919 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.514 -14.501 -0.840 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.483 -16.203 -1.257 1.00 0.00 H new ATOM 695 N GLY A 43 -2.947 -16.486 0.992 1.00 0.00 N ATOM 696 CA GLY A 43 -1.907 -16.464 2.009 1.00 0.00 C ATOM 697 C GLY A 43 -0.526 -16.563 1.368 1.00 0.00 C ATOM 698 O GLY A 43 0.451 -16.911 2.036 1.00 0.00 O ATOM 0 H GLY A 43 -2.609 -16.648 0.044 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.979 -15.545 2.590 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.052 -17.292 2.703 1.00 0.00 H new ATOM 702 N HIS A 44 -0.417 -16.013 0.161 1.00 0.00 N ATOM 703 CA HIS A 44 0.883 -15.813 -0.469 1.00 0.00 C ATOM 704 C HIS A 44 0.707 -15.206 -1.857 1.00 0.00 C ATOM 705 O HIS A 44 0.026 -15.771 -2.713 1.00 0.00 O ATOM 706 CB HIS A 44 1.722 -17.110 -0.589 1.00 0.00 C ATOM 707 CG HIS A 44 1.049 -18.155 -1.432 1.00 0.00 C ATOM 708 ND1 HIS A 44 0.074 -19.005 -0.976 1.00 0.00 N ATOM 709 CD2 HIS A 44 1.116 -18.349 -2.774 1.00 0.00 C ATOM 710 CE1 HIS A 44 -0.462 -19.643 -2.007 1.00 0.00 C ATOM 711 NE2 HIS A 44 0.103 -19.212 -3.115 1.00 0.00 N ATOM 0 H HIS A 44 -1.211 -15.699 -0.398 1.00 0.00 H new ATOM 0 HA HIS A 44 1.431 -15.135 0.185 1.00 0.00 H new ATOM 0 HB2 HIS A 44 2.694 -16.871 -1.020 1.00 0.00 H new ATOM 0 HB3 HIS A 44 1.905 -17.514 0.407 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -0.196 -19.127 0.000 1.00 0.00 H new ATOM 0 HD2 HIS A 44 1.833 -17.906 -3.449 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -1.236 -20.394 -1.948 1.00 0.00 H new ATOM 719 N GLN A 45 1.150 -13.959 -1.993 1.00 0.00 N ATOM 720 CA GLN A 45 0.891 -13.187 -3.200 1.00 0.00 C ATOM 721 C GLN A 45 1.598 -13.818 -4.396 1.00 0.00 C ATOM 722 O GLN A 45 2.403 -14.737 -4.239 1.00 0.00 O ATOM 723 CB GLN A 45 1.272 -11.712 -3.052 1.00 0.00 C ATOM 724 CG GLN A 45 2.763 -11.479 -2.897 1.00 0.00 C ATOM 725 CD GLN A 45 3.223 -11.531 -1.460 1.00 0.00 C ATOM 726 OE1 GLN A 45 2.884 -10.686 -0.637 1.00 0.00 O ATOM 727 NE2 GLN A 45 3.986 -12.576 -1.149 1.00 0.00 N ATOM 0 H GLN A 45 1.689 -13.464 -1.282 1.00 0.00 H new ATOM 0 HA GLN A 45 -0.185 -13.211 -3.372 1.00 0.00 H new ATOM 0 HB2 GLN A 45 0.917 -11.165 -3.925 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.757 -11.298 -2.185 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.304 -12.230 -3.473 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.019 -10.507 -3.320 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.242 -13.253 -1.868 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.315 -12.700 -0.192 1.00 0.00 H new ATOM 736 N MET A 46 1.117 -13.474 -5.587 1.00 0.00 N ATOM 737 CA MET A 46 1.527 -14.166 -6.803 1.00 0.00 C ATOM 738 C MET A 46 3.024 -14.005 -7.029 1.00 0.00 C ATOM 739 O MET A 46 3.702 -14.919 -7.496 1.00 0.00 O ATOM 740 CB MET A 46 0.714 -13.686 -8.004 1.00 0.00 C ATOM 741 CG MET A 46 -0.421 -14.633 -8.297 1.00 0.00 C ATOM 742 SD MET A 46 -1.274 -14.018 -9.795 1.00 0.00 S ATOM 743 CE MET A 46 0.012 -14.310 -11.022 1.00 0.00 C ATOM 0 H MET A 46 0.444 -12.722 -5.735 1.00 0.00 H new ATOM 0 HA MET A 46 1.325 -15.230 -6.683 1.00 0.00 H new ATOM 0 HB2 MET A 46 0.320 -12.689 -7.807 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.361 -13.606 -8.878 1.00 0.00 H new ATOM 0 HG2 MET A 46 -0.046 -15.644 -8.457 1.00 0.00 H new ATOM 0 HG3 MET A 46 -1.110 -14.678 -7.454 1.00 0.00 H new ATOM 0 HE1 MET A 46 -0.445 -14.458 -12.000 1.00 0.00 H new ATOM 0 HE2 MET A 46 0.680 -13.450 -11.060 1.00 0.00 H new ATOM 0 HE3 MET A 46 0.580 -15.199 -10.749 1.00 0.00 H new ATOM 753 N LYS A 47 3.570 -12.926 -6.464 1.00 0.00 N ATOM 754 CA LYS A 47 4.971 -12.590 -6.693 1.00 0.00 C ATOM 755 C LYS A 47 5.879 -13.692 -6.168 1.00 0.00 C ATOM 756 O LYS A 47 7.021 -13.842 -6.598 1.00 0.00 O ATOM 757 CB LYS A 47 5.351 -11.267 -6.021 1.00 0.00 C ATOM 758 CG LYS A 47 5.177 -10.044 -6.921 1.00 0.00 C ATOM 759 CD LYS A 47 6.000 -8.851 -6.472 1.00 0.00 C ATOM 760 CE LYS A 47 7.460 -9.044 -6.552 1.00 0.00 C ATOM 761 NZ LYS A 47 8.100 -8.967 -5.232 1.00 0.00 N ATOM 0 H LYS A 47 3.069 -12.280 -5.854 1.00 0.00 H new ATOM 0 HA LYS A 47 5.103 -12.486 -7.770 1.00 0.00 H new ATOM 0 HB2 LYS A 47 4.742 -11.137 -5.126 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.390 -11.321 -5.695 1.00 0.00 H new ATOM 0 HG2 LYS A 47 5.458 -10.308 -7.941 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.124 -9.764 -6.943 1.00 0.00 H new ATOM 0 HD2 LYS A 47 5.727 -7.989 -7.081 1.00 0.00 H new ATOM 0 HD3 LYS A 47 5.735 -8.611 -5.442 1.00 0.00 H new ATOM 0 HE2 LYS A 47 7.673 -10.014 -7.002 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.890 -8.287 -7.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 9.125 -9.108 -5.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 7.919 -8.033 -4.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 7.709 -9.706 -4.613 1.00 0.00 H new ATOM 775 N ASP A 48 5.322 -14.518 -5.284 1.00 0.00 N ATOM 776 CA ASP A 48 6.097 -15.567 -4.637 1.00 0.00 C ATOM 777 C ASP A 48 5.794 -16.922 -5.271 1.00 0.00 C ATOM 778 O ASP A 48 6.509 -17.899 -5.036 1.00 0.00 O ATOM 779 CB ASP A 48 5.931 -15.537 -3.119 1.00 0.00 C ATOM 780 CG ASP A 48 7.002 -16.319 -2.383 1.00 0.00 C ATOM 781 OD1 ASP A 48 6.948 -17.564 -2.486 1.00 0.00 O ATOM 782 OD2 ASP A 48 7.857 -15.736 -1.700 1.00 0.00 O ATOM 0 H ASP A 48 4.342 -14.479 -5.003 1.00 0.00 H new ATOM 0 HA ASP A 48 7.157 -15.381 -4.806 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.949 -14.502 -2.779 1.00 0.00 H new ATOM 0 HB3 ASP A 48 4.953 -15.941 -2.859 1.00 0.00 H new ATOM 787 N CYS A 49 4.600 -17.029 -5.850 1.00 0.00 N ATOM 788 CA CYS A 49 4.031 -18.326 -6.194 1.00 0.00 C ATOM 789 C CYS A 49 4.576 -18.804 -7.541 1.00 0.00 C ATOM 790 O CYS A 49 4.190 -18.277 -8.589 1.00 0.00 O ATOM 791 CB CYS A 49 2.506 -18.280 -6.199 1.00 0.00 C ATOM 792 SG CYS A 49 1.712 -19.889 -5.958 1.00 0.00 S ATOM 0 H CYS A 49 4.010 -16.233 -6.090 1.00 0.00 H new ATOM 0 HA CYS A 49 4.329 -19.043 -5.429 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.172 -17.602 -5.414 1.00 0.00 H new ATOM 0 HB3 CYS A 49 2.170 -17.860 -7.147 1.00 0.00 H new ATOM 797 N THR A 50 5.178 -19.991 -7.519 1.00 0.00 N ATOM 798 CA THR A 50 5.382 -20.773 -8.734 1.00 0.00 C ATOM 799 C THR A 50 5.103 -22.249 -8.460 1.00 0.00 C ATOM 800 O THR A 50 5.744 -23.132 -9.029 1.00 0.00 O ATOM 801 CB THR A 50 6.842 -20.574 -9.315 1.00 0.00 C ATOM 802 OG1 THR A 50 7.709 -20.349 -8.157 1.00 0.00 O ATOM 803 CG2 THR A 50 6.953 -19.447 -10.341 1.00 0.00 C ATOM 0 H THR A 50 5.533 -20.432 -6.671 1.00 0.00 H new ATOM 0 HA THR A 50 4.681 -20.416 -9.489 1.00 0.00 H new ATOM 0 HB THR A 50 7.139 -21.459 -9.877 1.00 0.00 H new ATOM 0 HG1 THR A 50 8.632 -20.220 -8.460 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.983 -19.374 -10.691 1.00 0.00 H new ATOM 0 HG22 THR A 50 6.297 -19.658 -11.185 1.00 0.00 H new ATOM 0 HG23 THR A 50 6.659 -18.504 -9.879 1.00 0.00 H new ATOM 811 N GLU A 51 4.323 -22.492 -7.409 1.00 0.00 N ATOM 812 CA GLU A 51 4.223 -23.820 -6.818 1.00 0.00 C ATOM 813 C GLU A 51 3.104 -23.860 -5.784 1.00 0.00 C ATOM 814 O GLU A 51 2.091 -23.172 -5.922 1.00 0.00 O ATOM 815 CB GLU A 51 5.583 -24.146 -6.187 1.00 0.00 C ATOM 816 CG GLU A 51 6.126 -25.451 -6.067 1.00 0.00 C ATOM 817 CD GLU A 51 6.888 -25.763 -4.813 1.00 0.00 C ATOM 818 OE1 GLU A 51 6.753 -25.160 -3.763 1.00 0.00 O ATOM 819 OE2 GLU A 51 7.743 -26.657 -4.991 1.00 0.00 O ATOM 0 H GLU A 51 3.751 -21.783 -6.950 1.00 0.00 H new ATOM 0 HA GLU A 51 3.979 -24.565 -7.575 1.00 0.00 H new ATOM 0 HB2 GLU A 51 6.319 -23.564 -6.741 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.551 -23.740 -5.176 1.00 0.00 H new ATOM 0 HG2 GLU A 51 5.308 -26.167 -6.152 1.00 0.00 H new ATOM 0 HG3 GLU A 51 6.788 -25.621 -6.916 1.00 0.00 H new ATOM 826 N ARG A 52 3.207 -24.819 -4.868 1.00 0.00 N ATOM 827 CA ARG A 52 2.125 -25.101 -3.935 1.00 0.00 C ATOM 828 C ARG A 52 0.893 -25.597 -4.682 1.00 0.00 C ATOM 829 O ARG A 52 0.067 -24.808 -5.139 1.00 0.00 O ATOM 830 CB ARG A 52 1.764 -23.868 -3.095 1.00 0.00 C ATOM 831 CG ARG A 52 2.910 -23.311 -2.263 1.00 0.00 C ATOM 832 CD ARG A 52 3.098 -24.080 -0.999 1.00 0.00 C ATOM 833 NE ARG A 52 4.367 -23.777 -0.355 1.00 0.00 N ATOM 834 CZ ARG A 52 4.560 -22.704 0.415 1.00 0.00 C ATOM 835 NH1 ARG A 52 3.546 -21.936 0.803 1.00 0.00 N ATOM 836 NH2 ARG A 52 5.790 -22.427 0.849 1.00 0.00 N ATOM 0 H ARG A 52 4.029 -25.412 -4.753 1.00 0.00 H new ATOM 0 HA ARG A 52 2.474 -25.880 -3.258 1.00 0.00 H new ATOM 0 HB2 ARG A 52 1.401 -23.085 -3.761 1.00 0.00 H new ATOM 0 HB3 ARG A 52 0.941 -24.127 -2.429 1.00 0.00 H new ATOM 0 HG2 ARG A 52 3.830 -23.339 -2.846 1.00 0.00 H new ATOM 0 HG3 ARG A 52 2.714 -22.265 -2.027 1.00 0.00 H new ATOM 0 HD2 ARG A 52 2.281 -23.854 -0.313 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.047 -25.147 -1.214 1.00 0.00 H new ATOM 0 HE ARG A 52 5.148 -24.417 -0.499 1.00 0.00 H new ATOM 0 HH11 ARG A 52 2.595 -22.162 0.512 1.00 0.00 H new ATOM 0 HH12 ARG A 52 3.719 -21.121 1.392 1.00 0.00 H new ATOM 0 HH21 ARG A 52 6.570 -23.032 0.592 1.00 0.00 H new ATOM 0 HH22 ARG A 52 5.951 -21.610 1.438 1.00 0.00 H new ATOM 850 N GLN A 53 0.878 -26.899 -4.953 1.00 0.00 N ATOM 851 CA GLN A 53 -0.126 -27.481 -5.835 1.00 0.00 C ATOM 852 C GLN A 53 -0.147 -28.999 -5.688 1.00 0.00 C ATOM 853 O GLN A 53 0.457 -29.721 -6.481 1.00 0.00 O ATOM 854 CB GLN A 53 0.065 -27.072 -7.298 1.00 0.00 C ATOM 855 CG GLN A 53 -0.909 -26.010 -7.768 1.00 0.00 C ATOM 856 CD GLN A 53 -2.351 -26.377 -7.517 1.00 0.00 C ATOM 857 OE1 GLN A 53 -2.855 -25.937 -6.366 1.00 0.00 O flip ATOM 858 NE2 GLN A 53 -2.996 -27.062 -8.306 1.00 0.00 N flip ATOM 0 H GLN A 53 1.548 -27.569 -4.575 1.00 0.00 H new ATOM 0 HA GLN A 53 -1.093 -27.083 -5.528 1.00 0.00 H new ATOM 0 HB2 GLN A 53 1.082 -26.704 -7.433 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -0.041 -27.954 -7.929 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.686 -25.071 -7.261 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.764 -25.839 -8.835 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.568 -27.377 -9.177 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -3.960 -27.316 -8.091 1.00 0.00 H new ATOM 867 N ALA A 54 -0.612 -29.443 -4.521 1.00 0.00 N ATOM 868 CA ALA A 54 -0.655 -30.866 -4.217 1.00 0.00 C ATOM 869 C ALA A 54 -2.033 -31.255 -3.689 1.00 0.00 C ATOM 870 O ALA A 54 -2.213 -32.339 -3.134 1.00 0.00 O ATOM 871 CB ALA A 54 0.437 -31.227 -3.213 1.00 0.00 C ATOM 0 H ALA A 54 -0.962 -28.839 -3.777 1.00 0.00 H new ATOM 0 HA ALA A 54 -0.473 -31.427 -5.134 1.00 0.00 H new ATOM 0 HB1 ALA A 54 0.393 -32.294 -2.995 1.00 0.00 H new ATOM 0 HB2 ALA A 54 1.413 -30.983 -3.633 1.00 0.00 H new ATOM 0 HB3 ALA A 54 0.286 -30.662 -2.293 1.00 0.00 H new ATOM 877 N ASN A 55 -3.033 -30.467 -4.078 1.00 0.00 N ATOM 878 CA ASN A 55 -4.424 -30.833 -3.850 1.00 0.00 C ATOM 879 C ASN A 55 -4.718 -30.893 -2.353 1.00 0.00 C ATOM 880 O ASN A 55 -4.543 -29.884 -1.655 1.00 0.00 O ATOM 881 CB ASN A 55 -4.807 -32.098 -4.613 1.00 0.00 C ATOM 882 CG ASN A 55 -6.189 -32.030 -5.234 1.00 0.00 C ATOM 883 OD1 ASN A 55 -6.997 -32.959 -5.086 1.00 0.00 O ATOM 884 ND2 ASN A 55 -6.473 -30.926 -5.925 1.00 0.00 N ATOM 885 OXT ASN A 55 -4.927 -31.991 -1.815 1.00 0.00 O ATOM 0 H ASN A 55 -2.904 -29.573 -4.552 1.00 0.00 H new ATOM 0 HA ASN A 55 -5.069 -30.055 -4.259 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -4.072 -32.277 -5.398 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -4.763 -32.950 -3.935 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -7.389 -30.818 -6.360 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -5.774 -30.189 -6.018 1.00 0.00 H new TER 892 ASN A 55 HETATM 893 ZN ZN A 56 -0.062 3.600 3.024 1.00 0.00 ZN HETATM 894 ZN ZN A 57 -0.371 -19.564 -5.038 1.00 0.00 ZN