USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 322 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 54 ZNZN :(H bumps) USER MOD NoAdj-H: A 44 HIS HE2 : A 44 HIS NE2 : A 55 ZNZN :(H bumps) USER MOD Set 1.1: A 41 LYS NZ :NH3+ -169:sc= 0.199 (180deg=0) USER MOD Set 1.2: A 53 GLN : amide:sc= 0.22 K(o=0.42,f=-2.8!) USER MOD Single : A 12 ASN : amide:sc= 1.04 K(o=1,f=-0.14) USER MOD Single : A 14 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0602) USER MOD Single : A 17 ASN : amide:sc= -1.69 K(o=-1.7,f=-8!) USER MOD Single : A 20 LYS NZ :NH3+ 168:sc= -0.0347 (180deg=-0.202) USER MOD Single : A 24 THR OG1 : rot -140:sc= 0.00291 USER MOD Single : A 27 ASN : amide:sc= -0.112 K(o=-0.11,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ -150:sc= 0.955 (180deg=0.445) USER MOD Single : A 34 LYS NZ :NH3+ -170:sc= 1.05 (180deg=0.913) USER MOD Single : A 38 LYS NZ :NH3+ 164:sc= 1.64 (180deg=1.23) USER MOD Single : A 45 GLN : amide:sc= 0.772 K(o=0.77,f=0) USER MOD Single : A 46 MET CE :methyl 176:sc= 0 (180deg=-0.0176) USER MOD Single : A 47 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00505) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.584 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 12 97.184 143.854 104.676 1.00 0.00 N ATOM 2 CA ASN A 12 97.926 142.757 105.325 1.00 0.00 C ATOM 3 C ASN A 12 99.394 142.742 104.907 1.00 0.00 C ATOM 4 O ASN A 12 99.693 142.909 103.725 1.00 0.00 O ATOM 5 CB ASN A 12 97.292 141.404 105.084 1.00 0.00 C ATOM 6 CG ASN A 12 95.870 141.275 105.626 1.00 0.00 C ATOM 7 OD1 ASN A 12 95.275 142.252 106.078 1.00 0.00 O ATOM 8 ND2 ASN A 12 95.319 140.064 105.577 1.00 0.00 N ATOM 0 HA ASN A 12 97.877 142.953 106.396 1.00 0.00 H new ATOM 0 HB2 ASN A 12 97.280 141.206 104.012 1.00 0.00 H new ATOM 0 HB3 ASN A 12 97.915 140.636 105.543 1.00 0.00 H new ATOM 0 HD21 ASN A 12 94.370 139.921 105.922 1.00 0.00 H new ATOM 0 HD22 ASN A 12 95.846 139.279 105.194 1.00 0.00 H new ATOM 17 N VAL A 13 100.300 142.525 105.869 1.00 0.00 N ATOM 18 CA VAL A 13 101.705 142.271 105.576 1.00 0.00 C ATOM 19 C VAL A 13 101.810 140.933 104.854 1.00 0.00 C ATOM 20 O VAL A 13 101.174 139.961 105.252 1.00 0.00 O ATOM 21 CB VAL A 13 102.585 142.264 106.854 1.00 0.00 C ATOM 22 CG1 VAL A 13 101.893 141.604 108.053 1.00 0.00 C ATOM 23 CG2 VAL A 13 103.944 141.551 106.651 1.00 0.00 C ATOM 0 H VAL A 13 100.076 142.522 106.864 1.00 0.00 H new ATOM 0 HA VAL A 13 102.079 143.079 104.947 1.00 0.00 H new ATOM 0 HB VAL A 13 102.753 143.321 107.060 1.00 0.00 H new ATOM 0 HG11 VAL A 13 102.558 141.630 108.916 1.00 0.00 H new ATOM 0 HG12 VAL A 13 100.975 142.144 108.286 1.00 0.00 H new ATOM 0 HG13 VAL A 13 101.653 140.569 107.810 1.00 0.00 H new ATOM 0 HG21 VAL A 13 104.513 141.580 107.581 1.00 0.00 H new ATOM 0 HG22 VAL A 13 103.771 140.514 106.363 1.00 0.00 H new ATOM 0 HG23 VAL A 13 104.506 142.056 105.866 1.00 0.00 H new ATOM 33 N LYS A 14 102.611 140.905 103.791 1.00 0.00 N ATOM 34 CA LYS A 14 103.025 139.689 103.125 1.00 0.00 C ATOM 35 C LYS A 14 104.417 139.895 102.580 1.00 0.00 C ATOM 36 O LYS A 14 104.971 140.995 102.571 1.00 0.00 O ATOM 37 CB LYS A 14 102.063 139.147 102.054 1.00 0.00 C ATOM 38 CG LYS A 14 102.149 139.817 100.684 1.00 0.00 C ATOM 39 CD LYS A 14 101.966 141.341 100.692 1.00 0.00 C ATOM 40 CE LYS A 14 102.185 141.938 99.296 1.00 0.00 C ATOM 41 NZ LYS A 14 101.205 141.446 98.311 1.00 0.00 N ATOM 0 H LYS A 14 102.994 141.749 103.366 1.00 0.00 H new ATOM 0 HA LYS A 14 103.011 138.901 103.878 1.00 0.00 H new ATOM 0 HB2 LYS A 14 102.252 138.081 101.929 1.00 0.00 H new ATOM 0 HB3 LYS A 14 101.043 139.249 102.424 1.00 0.00 H new ATOM 0 HG2 LYS A 14 103.119 139.585 100.244 1.00 0.00 H new ATOM 0 HG3 LYS A 14 101.391 139.379 100.034 1.00 0.00 H new ATOM 0 HD2 LYS A 14 100.963 141.587 101.041 1.00 0.00 H new ATOM 0 HD3 LYS A 14 102.667 141.790 101.395 1.00 0.00 H new ATOM 0 HE2 LYS A 14 102.122 143.025 99.355 1.00 0.00 H new ATOM 0 HE3 LYS A 14 103.191 141.696 98.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 101.309 141.977 97.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 101.371 140.435 98.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 100.243 141.578 98.683 1.00 0.00 H new ATOM 55 N CYS A 15 104.964 138.772 102.150 1.00 0.00 N ATOM 56 CA CYS A 15 106.341 138.637 101.788 1.00 0.00 C ATOM 57 C CYS A 15 106.540 138.932 100.305 1.00 0.00 C ATOM 58 O CYS A 15 105.705 138.623 99.464 1.00 0.00 O ATOM 59 CB CYS A 15 106.747 137.248 102.262 1.00 0.00 C ATOM 60 SG CYS A 15 108.361 136.696 101.744 1.00 0.00 S ATOM 0 H CYS A 15 104.434 137.907 102.044 1.00 0.00 H new ATOM 0 HA CYS A 15 107.000 139.364 102.263 1.00 0.00 H new ATOM 0 HB2 CYS A 15 106.709 137.230 103.351 1.00 0.00 H new ATOM 0 HB3 CYS A 15 106.007 136.532 101.906 1.00 0.00 H new ATOM 65 N PHE A 16 107.650 139.591 99.994 1.00 0.00 N ATOM 66 CA PHE A 16 107.983 140.007 98.640 1.00 0.00 C ATOM 67 C PHE A 16 108.632 138.849 97.890 1.00 0.00 C ATOM 68 O PHE A 16 108.344 138.608 96.722 1.00 0.00 O ATOM 69 CB PHE A 16 108.911 141.213 98.712 1.00 0.00 C ATOM 70 CG PHE A 16 108.283 142.430 99.356 1.00 0.00 C ATOM 71 CD1 PHE A 16 107.459 143.278 98.594 1.00 0.00 C ATOM 72 CD2 PHE A 16 108.502 142.704 100.719 1.00 0.00 C ATOM 73 CE1 PHE A 16 106.848 144.392 99.196 1.00 0.00 C ATOM 74 CE2 PHE A 16 107.886 143.814 101.322 1.00 0.00 C ATOM 75 CZ PHE A 16 107.059 144.658 100.560 1.00 0.00 C ATOM 0 H PHE A 16 108.352 139.854 100.685 1.00 0.00 H new ATOM 0 HA PHE A 16 107.082 140.291 98.097 1.00 0.00 H new ATOM 0 HB2 PHE A 16 109.805 140.938 99.271 1.00 0.00 H new ATOM 0 HB3 PHE A 16 109.233 141.473 97.703 1.00 0.00 H new ATOM 0 HD1 PHE A 16 107.296 143.073 97.546 1.00 0.00 H new ATOM 0 HD2 PHE A 16 109.144 142.061 101.302 1.00 0.00 H new ATOM 0 HE1 PHE A 16 106.216 145.043 98.610 1.00 0.00 H new ATOM 0 HE2 PHE A 16 108.048 144.019 102.370 1.00 0.00 H new ATOM 0 HZ PHE A 16 106.586 145.511 101.023 1.00 0.00 H new ATOM 85 N ASN A 17 109.489 138.124 98.611 1.00 0.00 N ATOM 86 CA ASN A 17 110.114 136.874 98.216 1.00 0.00 C ATOM 87 C ASN A 17 109.029 135.887 97.756 1.00 0.00 C ATOM 88 O ASN A 17 108.826 135.726 96.556 1.00 0.00 O ATOM 89 CB ASN A 17 110.990 136.406 99.402 1.00 0.00 C ATOM 90 CG ASN A 17 111.442 134.949 99.422 1.00 0.00 C ATOM 91 OD1 ASN A 17 110.903 134.084 98.747 1.00 0.00 O ATOM 92 ND2 ASN A 17 112.415 134.649 100.274 1.00 0.00 N ATOM 0 H ASN A 17 109.779 138.418 99.544 1.00 0.00 H new ATOM 0 HA ASN A 17 110.777 136.972 97.356 1.00 0.00 H new ATOM 0 HB2 ASN A 17 111.881 137.033 99.428 1.00 0.00 H new ATOM 0 HB3 ASN A 17 110.438 136.598 100.322 1.00 0.00 H new ATOM 0 HD21 ASN A 17 112.725 133.682 100.374 1.00 0.00 H new ATOM 0 HD22 ASN A 17 112.852 135.385 100.828 1.00 0.00 H new ATOM 99 N CYS A 18 108.345 135.227 98.699 1.00 0.00 N ATOM 100 CA CYS A 18 107.449 134.113 98.423 1.00 0.00 C ATOM 101 C CYS A 18 105.966 134.528 98.345 1.00 0.00 C ATOM 102 O CYS A 18 105.189 133.843 97.685 1.00 0.00 O ATOM 103 CB CYS A 18 107.656 133.007 99.465 1.00 0.00 C ATOM 104 SG CYS A 18 107.003 133.306 101.127 1.00 0.00 S ATOM 0 H CYS A 18 108.404 135.461 99.690 1.00 0.00 H new ATOM 0 HA CYS A 18 107.705 133.734 97.433 1.00 0.00 H new ATOM 0 HB2 CYS A 18 107.202 132.093 99.083 1.00 0.00 H new ATOM 0 HB3 CYS A 18 108.726 132.819 99.551 1.00 0.00 H new ATOM 109 N GLY A 19 105.555 135.609 99.032 1.00 0.00 N ATOM 110 CA GLY A 19 104.165 136.084 99.025 1.00 0.00 C ATOM 111 C GLY A 19 103.189 135.237 99.817 1.00 0.00 C ATOM 112 O GLY A 19 102.167 134.794 99.297 1.00 0.00 O ATOM 0 H GLY A 19 106.179 136.176 99.606 1.00 0.00 H new ATOM 0 HA2 GLY A 19 104.143 137.100 99.420 1.00 0.00 H new ATOM 0 HA3 GLY A 19 103.821 136.136 97.992 1.00 0.00 H new ATOM 116 N LYS A 20 103.515 135.062 101.095 1.00 0.00 N ATOM 117 CA LYS A 20 102.615 134.517 102.093 1.00 0.00 C ATOM 118 C LYS A 20 102.587 135.573 103.175 1.00 0.00 C ATOM 119 O LYS A 20 103.583 136.255 103.427 1.00 0.00 O ATOM 120 CB LYS A 20 103.050 133.199 102.710 1.00 0.00 C ATOM 121 CG LYS A 20 103.531 132.227 101.648 1.00 0.00 C ATOM 122 CD LYS A 20 103.744 130.812 102.198 1.00 0.00 C ATOM 123 CE LYS A 20 102.443 130.089 102.578 1.00 0.00 C ATOM 124 NZ LYS A 20 101.500 129.994 101.448 1.00 0.00 N ATOM 0 H LYS A 20 104.433 135.302 101.468 1.00 0.00 H new ATOM 0 HA LYS A 20 101.656 134.294 101.625 1.00 0.00 H new ATOM 0 HB2 LYS A 20 103.848 133.378 103.431 1.00 0.00 H new ATOM 0 HB3 LYS A 20 102.217 132.759 103.259 1.00 0.00 H new ATOM 0 HG2 LYS A 20 102.804 132.192 100.837 1.00 0.00 H new ATOM 0 HG3 LYS A 20 104.466 132.592 101.223 1.00 0.00 H new ATOM 0 HD2 LYS A 20 104.273 130.219 101.452 1.00 0.00 H new ATOM 0 HD3 LYS A 20 104.387 130.867 103.076 1.00 0.00 H new ATOM 0 HE2 LYS A 20 102.679 129.087 102.936 1.00 0.00 H new ATOM 0 HE3 LYS A 20 101.965 130.617 103.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 100.736 129.331 101.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 101.096 130.932 101.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 102.003 129.652 100.604 1.00 0.00 H new ATOM 138 N GLU A 21 101.422 135.707 103.787 1.00 0.00 N ATOM 139 CA GLU A 21 101.161 136.800 104.683 1.00 0.00 C ATOM 140 C GLU A 21 101.846 136.574 106.026 1.00 0.00 C ATOM 141 O GLU A 21 102.324 135.484 106.344 1.00 0.00 O ATOM 142 CB GLU A 21 99.660 137.007 104.850 1.00 0.00 C ATOM 143 CG GLU A 21 98.989 137.339 103.522 1.00 0.00 C ATOM 144 CD GLU A 21 97.474 137.222 103.623 1.00 0.00 C ATOM 145 OE1 GLU A 21 96.872 138.163 104.184 1.00 0.00 O ATOM 146 OE2 GLU A 21 96.948 136.193 103.147 1.00 0.00 O ATOM 0 H GLU A 21 100.641 135.061 103.672 1.00 0.00 H new ATOM 0 HA GLU A 21 101.577 137.710 104.251 1.00 0.00 H new ATOM 0 HB2 GLU A 21 99.212 136.106 105.270 1.00 0.00 H new ATOM 0 HB3 GLU A 21 99.480 137.813 105.561 1.00 0.00 H new ATOM 0 HG2 GLU A 21 99.258 138.351 103.219 1.00 0.00 H new ATOM 0 HG3 GLU A 21 99.357 136.666 102.748 1.00 0.00 H new ATOM 153 N GLY A 22 101.874 137.649 106.806 1.00 0.00 N ATOM 154 CA GLY A 22 102.350 137.668 108.178 1.00 0.00 C ATOM 155 C GLY A 22 103.871 137.641 108.272 1.00 0.00 C ATOM 156 O GLY A 22 104.405 137.425 109.358 1.00 0.00 O ATOM 0 H GLY A 22 101.553 138.563 106.485 1.00 0.00 H new ATOM 0 HA2 GLY A 22 101.975 138.562 108.676 1.00 0.00 H new ATOM 0 HA3 GLY A 22 101.942 136.810 108.712 1.00 0.00 H new ATOM 160 N HIS A 23 104.569 137.881 107.155 1.00 0.00 N ATOM 161 CA HIS A 23 106.012 138.056 107.164 1.00 0.00 C ATOM 162 C HIS A 23 106.497 138.795 105.930 1.00 0.00 C ATOM 163 O HIS A 23 105.742 138.991 104.984 1.00 0.00 O ATOM 164 CB HIS A 23 106.745 136.725 107.385 1.00 0.00 C ATOM 165 CG HIS A 23 106.796 135.755 106.240 1.00 0.00 C ATOM 166 ND1 HIS A 23 105.753 134.975 105.791 1.00 0.00 N ATOM 167 CD2 HIS A 23 107.772 135.556 105.313 1.00 0.00 C ATOM 168 CE1 HIS A 23 106.214 134.316 104.715 1.00 0.00 C ATOM 169 NE2 HIS A 23 107.413 134.716 104.264 1.00 0.00 N ATOM 0 H HIS A 23 104.146 137.957 106.230 1.00 0.00 H new ATOM 0 HA HIS A 23 106.259 138.688 108.017 1.00 0.00 H new ATOM 0 HB2 HIS A 23 107.770 136.952 107.678 1.00 0.00 H new ATOM 0 HB3 HIS A 23 106.276 136.221 108.230 1.00 0.00 H new ATOM 0 HD1 HIS A 23 104.818 134.911 106.195 1.00 0.00 H new ATOM 0 HD2 HIS A 23 108.748 136.014 105.386 1.00 0.00 H new ATOM 0 HE1 HIS A 23 105.658 133.519 104.245 1.00 0.00 H new ATOM 177 N THR A 24 107.763 139.196 105.974 1.00 0.00 N ATOM 178 CA THR A 24 108.462 139.921 104.921 1.00 0.00 C ATOM 179 C THR A 24 109.570 139.071 104.306 1.00 0.00 C ATOM 180 O THR A 24 109.943 138.034 104.843 1.00 0.00 O ATOM 181 CB THR A 24 109.096 141.188 105.509 1.00 0.00 C ATOM 182 OG1 THR A 24 110.009 140.821 106.523 1.00 0.00 O ATOM 183 CG2 THR A 24 108.054 142.139 106.088 1.00 0.00 C ATOM 0 H THR A 24 108.357 139.015 106.783 1.00 0.00 H new ATOM 0 HA THR A 24 107.736 140.173 104.148 1.00 0.00 H new ATOM 0 HB THR A 24 109.606 141.711 104.700 1.00 0.00 H new ATOM 0 HG1 THR A 24 109.937 141.450 107.271 1.00 0.00 H new ATOM 0 HG21 THR A 24 108.551 143.021 106.492 1.00 0.00 H new ATOM 0 HG22 THR A 24 107.361 142.441 105.303 1.00 0.00 H new ATOM 0 HG23 THR A 24 107.504 141.636 106.883 1.00 0.00 H new ATOM 191 N ALA A 25 110.151 139.563 103.208 1.00 0.00 N ATOM 192 CA ALA A 25 111.357 138.999 102.613 1.00 0.00 C ATOM 193 C ALA A 25 112.562 139.062 103.557 1.00 0.00 C ATOM 194 O ALA A 25 113.510 138.298 103.372 1.00 0.00 O ATOM 195 CB ALA A 25 111.677 139.732 101.314 1.00 0.00 C ATOM 0 H ALA A 25 109.790 140.373 102.705 1.00 0.00 H new ATOM 0 HA ALA A 25 111.161 137.946 102.413 1.00 0.00 H new ATOM 0 HB1 ALA A 25 112.579 139.309 100.870 1.00 0.00 H new ATOM 0 HB2 ALA A 25 110.845 139.621 100.619 1.00 0.00 H new ATOM 0 HB3 ALA A 25 111.837 140.790 101.523 1.00 0.00 H new ATOM 201 N ARG A 26 112.535 139.957 104.556 1.00 0.00 N ATOM 202 CA ARG A 26 113.582 140.039 105.569 1.00 0.00 C ATOM 203 C ARG A 26 113.559 138.759 106.397 1.00 0.00 C ATOM 204 O ARG A 26 114.576 138.098 106.601 1.00 0.00 O ATOM 205 CB ARG A 26 113.335 141.229 106.508 1.00 0.00 C ATOM 206 CG ARG A 26 113.072 142.539 105.765 1.00 0.00 C ATOM 207 CD ARG A 26 112.952 143.721 106.736 1.00 0.00 C ATOM 208 NE ARG A 26 111.727 143.641 107.551 1.00 0.00 N ATOM 209 CZ ARG A 26 111.604 143.066 108.762 1.00 0.00 C ATOM 210 NH1 ARG A 26 112.656 142.518 109.386 1.00 0.00 N ATOM 211 NH2 ARG A 26 110.401 143.029 109.351 1.00 0.00 N ATOM 0 H ARG A 26 111.787 140.639 104.679 1.00 0.00 H new ATOM 0 HA ARG A 26 114.544 140.169 105.073 1.00 0.00 H new ATOM 0 HB2 ARG A 26 112.483 141.006 107.150 1.00 0.00 H new ATOM 0 HB3 ARG A 26 114.200 141.355 107.159 1.00 0.00 H new ATOM 0 HG2 ARG A 26 113.881 142.727 105.059 1.00 0.00 H new ATOM 0 HG3 ARG A 26 112.155 142.451 105.183 1.00 0.00 H new ATOM 0 HD2 ARG A 26 113.823 143.742 107.391 1.00 0.00 H new ATOM 0 HD3 ARG A 26 112.953 144.655 106.173 1.00 0.00 H new ATOM 0 HE ARG A 26 110.887 144.064 107.158 1.00 0.00 H new ATOM 0 HH11 ARG A 26 113.575 142.531 108.944 1.00 0.00 H new ATOM 0 HH12 ARG A 26 112.538 142.088 110.303 1.00 0.00 H new ATOM 0 HH21 ARG A 26 109.591 143.434 108.882 1.00 0.00 H new ATOM 0 HH22 ARG A 26 110.295 142.596 110.268 1.00 0.00 H new ATOM 225 N ASN A 27 112.354 138.440 106.871 1.00 0.00 N ATOM 226 CA ASN A 27 112.066 137.287 107.705 1.00 0.00 C ATOM 227 C ASN A 27 112.227 136.003 106.894 1.00 0.00 C ATOM 228 O ASN A 27 112.690 134.991 107.417 1.00 0.00 O ATOM 229 CB ASN A 27 110.632 137.385 108.244 1.00 0.00 C ATOM 230 CG ASN A 27 110.336 138.647 109.058 1.00 0.00 C ATOM 231 OD1 ASN A 27 111.201 139.492 109.281 1.00 0.00 O ATOM 232 ND2 ASN A 27 109.085 138.780 109.503 1.00 0.00 N ATOM 0 H ASN A 27 111.526 139.002 106.674 1.00 0.00 H new ATOM 0 HA ASN A 27 112.765 137.268 108.541 1.00 0.00 H new ATOM 0 HB2 ASN A 27 109.939 137.341 107.404 1.00 0.00 H new ATOM 0 HB3 ASN A 27 110.433 136.513 108.867 1.00 0.00 H new ATOM 0 HD21 ASN A 27 108.822 139.602 110.046 1.00 0.00 H new ATOM 0 HD22 ASN A 27 108.392 138.060 109.300 1.00 0.00 H new ATOM 239 N CYS A 28 111.817 136.047 105.622 1.00 0.00 N ATOM 240 CA CYS A 28 111.761 134.880 104.761 1.00 0.00 C ATOM 241 C CYS A 28 113.152 134.370 104.427 1.00 0.00 C ATOM 242 O CYS A 28 113.913 135.040 103.727 1.00 0.00 O ATOM 243 CB CYS A 28 111.038 135.184 103.452 1.00 0.00 C ATOM 244 SG CYS A 28 110.320 133.752 102.632 1.00 0.00 S ATOM 0 H CYS A 28 111.513 136.907 105.165 1.00 0.00 H new ATOM 0 HA CYS A 28 111.212 134.118 105.314 1.00 0.00 H new ATOM 0 HB2 CYS A 28 110.246 135.906 103.651 1.00 0.00 H new ATOM 0 HB3 CYS A 28 111.740 135.662 102.769 1.00 0.00 H new ATOM 249 N ARG A 29 113.441 133.153 104.886 1.00 0.00 N ATOM 250 CA ARG A 29 114.619 132.408 104.493 1.00 0.00 C ATOM 251 C ARG A 29 114.148 131.243 103.637 1.00 0.00 C ATOM 252 O ARG A 29 114.410 130.075 103.915 1.00 0.00 O ATOM 253 CB ARG A 29 115.445 132.062 105.732 1.00 0.00 C ATOM 254 CG ARG A 29 116.200 133.352 106.071 1.00 0.00 C ATOM 255 CD ARG A 29 116.929 133.285 107.416 1.00 0.00 C ATOM 256 NE ARG A 29 115.993 133.434 108.542 1.00 0.00 N ATOM 257 CZ ARG A 29 115.397 134.584 108.910 1.00 0.00 C ATOM 258 NH1 ARG A 29 115.639 135.728 108.254 1.00 0.00 N ATOM 259 NH2 ARG A 29 114.547 134.583 109.945 1.00 0.00 N ATOM 0 H ARG A 29 112.849 132.656 105.551 1.00 0.00 H new ATOM 0 HA ARG A 29 115.313 132.977 103.875 1.00 0.00 H new ATOM 0 HB2 ARG A 29 114.807 131.748 106.558 1.00 0.00 H new ATOM 0 HB3 ARG A 29 116.134 131.241 105.532 1.00 0.00 H new ATOM 0 HG2 ARG A 29 116.923 133.561 105.283 1.00 0.00 H new ATOM 0 HG3 ARG A 29 115.496 134.184 106.087 1.00 0.00 H new ATOM 0 HD2 ARG A 29 117.453 132.333 107.500 1.00 0.00 H new ATOM 0 HD3 ARG A 29 117.684 134.070 107.462 1.00 0.00 H new ATOM 0 HE ARG A 29 115.779 132.599 109.087 1.00 0.00 H new ATOM 0 HH11 ARG A 29 116.283 135.736 107.463 1.00 0.00 H new ATOM 0 HH12 ARG A 29 115.179 136.590 108.546 1.00 0.00 H new ATOM 0 HH21 ARG A 29 114.356 133.716 110.447 1.00 0.00 H new ATOM 0 HH22 ARG A 29 114.091 135.449 110.231 1.00 0.00 H new ATOM 273 N ALA A 30 113.466 131.638 102.556 1.00 0.00 N ATOM 274 CA ALA A 30 113.062 130.793 101.436 1.00 0.00 C ATOM 275 C ALA A 30 113.787 131.208 100.159 1.00 0.00 C ATOM 276 O ALA A 30 113.382 130.764 99.083 1.00 0.00 O ATOM 277 CB ALA A 30 111.561 131.011 101.178 1.00 0.00 C ATOM 0 H ALA A 30 113.168 132.606 102.437 1.00 0.00 H new ATOM 0 HA ALA A 30 113.295 129.758 101.684 1.00 0.00 H new ATOM 0 HB1 ALA A 30 111.241 130.387 100.344 1.00 0.00 H new ATOM 0 HB2 ALA A 30 110.996 130.742 102.070 1.00 0.00 H new ATOM 0 HB3 ALA A 30 111.382 132.059 100.937 1.00 0.00 H new ATOM 283 N PRO A 31 114.908 131.941 100.302 1.00 0.00 N ATOM 284 CA PRO A 31 115.607 132.659 99.244 1.00 0.00 C ATOM 285 C PRO A 31 114.690 133.368 98.243 1.00 0.00 C ATOM 286 O PRO A 31 113.491 133.118 98.180 1.00 0.00 O ATOM 287 CB PRO A 31 116.643 131.705 98.687 1.00 0.00 C ATOM 288 CG PRO A 31 117.142 131.095 100.006 1.00 0.00 C ATOM 289 CD PRO A 31 115.974 131.236 101.001 1.00 0.00 C ATOM 0 HA PRO A 31 116.129 133.532 99.635 1.00 0.00 H new ATOM 0 HB2 PRO A 31 116.213 130.962 98.015 1.00 0.00 H new ATOM 0 HB3 PRO A 31 117.432 132.216 98.134 1.00 0.00 H new ATOM 0 HG2 PRO A 31 117.419 130.049 99.873 1.00 0.00 H new ATOM 0 HG3 PRO A 31 118.029 131.616 100.367 1.00 0.00 H new ATOM 0 HD2 PRO A 31 115.633 130.257 101.338 1.00 0.00 H new ATOM 0 HD3 PRO A 31 116.286 131.788 101.888 1.00 0.00 H new ATOM 297 N ARG A 32 115.222 134.277 97.429 1.00 0.00 N ATOM 298 CA ARG A 32 114.314 135.107 96.661 1.00 0.00 C ATOM 299 C ARG A 32 113.995 134.387 95.355 1.00 0.00 C ATOM 300 O ARG A 32 114.758 133.563 94.852 1.00 0.00 O ATOM 301 CB ARG A 32 114.874 136.499 96.393 1.00 0.00 C ATOM 302 CG ARG A 32 115.061 137.336 97.668 1.00 0.00 C ATOM 303 CD ARG A 32 116.324 137.056 98.495 1.00 0.00 C ATOM 304 NE ARG A 32 116.428 137.989 99.631 1.00 0.00 N ATOM 305 CZ ARG A 32 115.728 137.900 100.780 1.00 0.00 C ATOM 306 NH1 ARG A 32 114.898 136.873 101.014 1.00 0.00 N ATOM 307 NH2 ARG A 32 115.851 138.853 101.713 1.00 0.00 N ATOM 0 H ARG A 32 116.218 134.449 97.291 1.00 0.00 H new ATOM 0 HA ARG A 32 113.405 135.259 97.243 1.00 0.00 H new ATOM 0 HB2 ARG A 32 115.834 136.405 95.885 1.00 0.00 H new ATOM 0 HB3 ARG A 32 114.204 137.028 95.715 1.00 0.00 H new ATOM 0 HG2 ARG A 32 115.064 138.389 97.387 1.00 0.00 H new ATOM 0 HG3 ARG A 32 114.193 137.180 98.308 1.00 0.00 H new ATOM 0 HD2 ARG A 32 116.302 136.030 98.863 1.00 0.00 H new ATOM 0 HD3 ARG A 32 117.206 137.149 97.861 1.00 0.00 H new ATOM 0 HE ARG A 32 117.083 138.766 99.541 1.00 0.00 H new ATOM 0 HH11 ARG A 32 114.786 136.138 100.315 1.00 0.00 H new ATOM 0 HH12 ARG A 32 114.379 136.827 101.891 1.00 0.00 H new ATOM 0 HH21 ARG A 32 116.474 139.645 101.554 1.00 0.00 H new ATOM 0 HH22 ARG A 32 115.322 138.787 102.583 1.00 0.00 H new ATOM 321 N LYS A 33 112.806 134.706 94.861 1.00 0.00 N ATOM 322 CA LYS A 33 112.118 134.025 93.781 1.00 0.00 C ATOM 323 C LYS A 33 112.393 134.581 92.382 1.00 0.00 C ATOM 324 O LYS A 33 113.114 135.565 92.214 1.00 0.00 O ATOM 325 CB LYS A 33 110.635 134.034 94.174 1.00 0.00 C ATOM 326 CG LYS A 33 110.428 133.387 95.550 1.00 0.00 C ATOM 327 CD LYS A 33 111.015 131.972 95.672 1.00 0.00 C ATOM 328 CE LYS A 33 110.448 131.227 96.886 1.00 0.00 C ATOM 329 NZ LYS A 33 111.270 130.053 97.232 1.00 0.00 N ATOM 0 H LYS A 33 112.269 135.492 95.227 1.00 0.00 H new ATOM 0 HA LYS A 33 112.497 133.008 93.676 1.00 0.00 H new ATOM 0 HB2 LYS A 33 110.266 135.059 94.191 1.00 0.00 H new ATOM 0 HB3 LYS A 33 110.053 133.498 93.424 1.00 0.00 H new ATOM 0 HG2 LYS A 33 110.880 134.023 96.311 1.00 0.00 H new ATOM 0 HG3 LYS A 33 109.360 133.345 95.763 1.00 0.00 H new ATOM 0 HD2 LYS A 33 110.798 131.408 94.765 1.00 0.00 H new ATOM 0 HD3 LYS A 33 112.100 132.034 95.757 1.00 0.00 H new ATOM 0 HE2 LYS A 33 110.400 131.903 97.739 1.00 0.00 H new ATOM 0 HE3 LYS A 33 109.427 130.908 96.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 110.667 129.321 97.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 111.716 129.675 96.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 112.008 130.333 97.909 1.00 0.00 H new ATOM 343 N LYS A 34 111.809 133.906 91.381 1.00 0.00 N ATOM 344 CA LYS A 34 112.078 134.095 89.956 1.00 0.00 C ATOM 345 C LYS A 34 111.186 135.151 89.338 1.00 0.00 C ATOM 346 O LYS A 34 111.611 136.018 88.577 1.00 0.00 O ATOM 347 CB LYS A 34 111.944 132.756 89.206 1.00 0.00 C ATOM 348 CG LYS A 34 110.541 132.113 89.202 1.00 0.00 C ATOM 349 CD LYS A 34 110.488 130.785 88.432 1.00 0.00 C ATOM 350 CE LYS A 34 110.589 130.939 86.906 1.00 0.00 C ATOM 351 NZ LYS A 34 109.502 131.762 86.338 1.00 0.00 N ATOM 0 H LYS A 34 111.108 133.185 91.554 1.00 0.00 H new ATOM 0 HA LYS A 34 113.103 134.454 89.861 1.00 0.00 H new ATOM 0 HB2 LYS A 34 112.253 132.910 88.172 1.00 0.00 H new ATOM 0 HB3 LYS A 34 112.645 132.046 89.645 1.00 0.00 H new ATOM 0 HG2 LYS A 34 110.223 131.942 90.231 1.00 0.00 H new ATOM 0 HG3 LYS A 34 109.830 132.811 88.760 1.00 0.00 H new ATOM 0 HD2 LYS A 34 111.301 130.145 88.776 1.00 0.00 H new ATOM 0 HD3 LYS A 34 109.556 130.274 88.674 1.00 0.00 H new ATOM 0 HE2 LYS A 34 111.549 131.390 86.654 1.00 0.00 H new ATOM 0 HE3 LYS A 34 110.570 129.952 86.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 109.520 131.693 85.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 108.586 131.419 86.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 109.633 132.754 86.622 1.00 0.00 H new ATOM 365 N GLY A 35 109.932 135.024 89.720 1.00 0.00 N ATOM 366 CA GLY A 35 108.833 135.891 89.351 1.00 0.00 C ATOM 367 C GLY A 35 109.003 137.256 89.996 1.00 0.00 C ATOM 368 O GLY A 35 109.984 137.519 90.693 1.00 0.00 O ATOM 0 H GLY A 35 109.635 134.266 90.334 1.00 0.00 H new ATOM 0 HA2 GLY A 35 108.791 135.996 88.267 1.00 0.00 H new ATOM 0 HA3 GLY A 35 107.888 135.447 89.665 1.00 0.00 H new ATOM 372 N CYS A 36 108.041 138.138 89.731 1.00 0.00 N ATOM 373 CA CYS A 36 108.132 139.515 90.164 1.00 0.00 C ATOM 374 C CYS A 36 107.950 139.612 91.667 1.00 0.00 C ATOM 375 O CYS A 36 106.836 139.686 92.177 1.00 0.00 O ATOM 376 CB CYS A 36 107.195 140.455 89.412 1.00 0.00 C ATOM 377 SG CYS A 36 107.583 142.165 89.642 1.00 0.00 S ATOM 0 H CYS A 36 107.190 137.914 89.216 1.00 0.00 H new ATOM 0 HA CYS A 36 109.136 139.858 89.914 1.00 0.00 H new ATOM 0 HB2 CYS A 36 107.234 140.221 88.348 1.00 0.00 H new ATOM 0 HB3 CYS A 36 106.171 140.275 89.740 1.00 0.00 H new ATOM 382 N TRP A 37 109.093 139.677 92.343 1.00 0.00 N ATOM 383 CA TRP A 37 109.273 139.979 93.749 1.00 0.00 C ATOM 384 C TRP A 37 108.438 141.185 94.198 1.00 0.00 C ATOM 385 O TRP A 37 108.068 141.297 95.364 1.00 0.00 O ATOM 386 CB TRP A 37 110.761 140.289 93.895 1.00 0.00 C ATOM 387 CG TRP A 37 111.327 140.273 95.266 1.00 0.00 C ATOM 388 CD1 TRP A 37 111.878 139.189 95.844 1.00 0.00 C ATOM 389 CD2 TRP A 37 111.443 141.360 96.225 1.00 0.00 C ATOM 390 NE1 TRP A 37 112.341 139.522 97.102 1.00 0.00 N ATOM 391 CE2 TRP A 37 112.105 140.855 97.383 1.00 0.00 C ATOM 392 CE3 TRP A 37 111.063 142.721 96.236 1.00 0.00 C ATOM 393 CZ2 TRP A 37 112.383 141.666 98.493 1.00 0.00 C ATOM 394 CZ3 TRP A 37 111.320 143.535 97.355 1.00 0.00 C ATOM 395 CH2 TRP A 37 111.981 143.011 98.480 1.00 0.00 C ATOM 0 H TRP A 37 109.985 139.505 91.880 1.00 0.00 H new ATOM 0 HA TRP A 37 108.946 139.145 94.370 1.00 0.00 H new ATOM 0 HB2 TRP A 37 111.316 139.570 93.292 1.00 0.00 H new ATOM 0 HB3 TRP A 37 110.944 141.274 93.466 1.00 0.00 H new ATOM 0 HD1 TRP A 37 111.947 138.210 95.393 1.00 0.00 H new ATOM 0 HE1 TRP A 37 112.797 138.870 97.740 1.00 0.00 H new ATOM 0 HE3 TRP A 37 110.568 143.143 95.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 112.901 141.260 99.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 111.007 144.569 97.350 1.00 0.00 H new ATOM 0 HH2 TRP A 37 112.179 143.643 99.333 1.00 0.00 H new ATOM 406 N LYS A 38 108.179 142.103 93.261 1.00 0.00 N ATOM 407 CA LYS A 38 107.577 143.399 93.491 1.00 0.00 C ATOM 408 C LYS A 38 106.068 143.343 93.330 1.00 0.00 C ATOM 409 O LYS A 38 105.351 143.855 94.188 1.00 0.00 O ATOM 410 CB LYS A 38 108.135 144.364 92.441 1.00 0.00 C ATOM 411 CG LYS A 38 107.688 145.824 92.586 1.00 0.00 C ATOM 412 CD LYS A 38 108.264 146.568 93.797 1.00 0.00 C ATOM 413 CE LYS A 38 107.643 147.970 93.910 1.00 0.00 C ATOM 414 NZ LYS A 38 107.984 148.846 92.771 1.00 0.00 N ATOM 0 H LYS A 38 108.398 141.944 92.278 1.00 0.00 H new ATOM 0 HA LYS A 38 107.805 143.722 94.507 1.00 0.00 H new ATOM 0 HB2 LYS A 38 109.224 144.329 92.482 1.00 0.00 H new ATOM 0 HB3 LYS A 38 107.842 144.008 91.453 1.00 0.00 H new ATOM 0 HG2 LYS A 38 107.968 146.364 91.682 1.00 0.00 H new ATOM 0 HG3 LYS A 38 106.600 145.849 92.648 1.00 0.00 H new ATOM 0 HD2 LYS A 38 108.067 146.002 94.707 1.00 0.00 H new ATOM 0 HD3 LYS A 38 109.347 146.650 93.700 1.00 0.00 H new ATOM 0 HE2 LYS A 38 106.559 147.877 93.978 1.00 0.00 H new ATOM 0 HE3 LYS A 38 107.981 148.438 94.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 107.339 149.662 92.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 108.963 149.181 92.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 107.890 148.313 91.883 1.00 0.00 H new ATOM 428 N CYS A 39 105.603 142.773 92.205 1.00 0.00 N ATOM 429 CA CYS A 39 104.198 142.875 91.823 1.00 0.00 C ATOM 430 C CYS A 39 103.528 141.516 91.584 1.00 0.00 C ATOM 431 O CYS A 39 102.300 141.453 91.612 1.00 0.00 O ATOM 432 CB CYS A 39 104.064 143.873 90.662 1.00 0.00 C ATOM 433 SG CYS A 39 104.033 143.155 89.007 1.00 0.00 S ATOM 0 H CYS A 39 106.181 142.242 91.553 1.00 0.00 H new ATOM 0 HA CYS A 39 103.630 143.272 92.664 1.00 0.00 H new ATOM 0 HB2 CYS A 39 103.149 144.447 90.805 1.00 0.00 H new ATOM 0 HB3 CYS A 39 104.894 144.578 90.716 1.00 0.00 H new ATOM 438 N GLY A 40 104.300 140.442 91.355 1.00 0.00 N ATOM 439 CA GLY A 40 103.766 139.080 91.350 1.00 0.00 C ATOM 440 C GLY A 40 103.961 138.263 90.076 1.00 0.00 C ATOM 441 O GLY A 40 104.177 137.056 90.166 1.00 0.00 O ATOM 0 H GLY A 40 105.302 140.497 91.170 1.00 0.00 H new ATOM 0 HA2 GLY A 40 104.223 138.534 92.175 1.00 0.00 H new ATOM 0 HA3 GLY A 40 102.697 139.135 91.557 1.00 0.00 H new ATOM 445 N LYS A 41 103.840 138.878 88.896 1.00 0.00 N ATOM 446 CA LYS A 41 103.796 138.117 87.648 1.00 0.00 C ATOM 447 C LYS A 41 105.175 137.571 87.319 1.00 0.00 C ATOM 448 O LYS A 41 106.179 138.157 87.705 1.00 0.00 O ATOM 449 CB LYS A 41 103.353 138.966 86.461 1.00 0.00 C ATOM 450 CG LYS A 41 101.905 139.454 86.472 1.00 0.00 C ATOM 451 CD LYS A 41 101.608 140.517 87.536 1.00 0.00 C ATOM 452 CE LYS A 41 100.316 141.278 87.221 1.00 0.00 C ATOM 453 NZ LYS A 41 99.114 140.429 87.276 1.00 0.00 N ATOM 0 H LYS A 41 103.772 139.889 88.781 1.00 0.00 H new ATOM 0 HA LYS A 41 103.074 137.316 87.806 1.00 0.00 H new ATOM 0 HB2 LYS A 41 104.006 139.837 86.403 1.00 0.00 H new ATOM 0 HB3 LYS A 41 103.511 138.388 85.551 1.00 0.00 H new ATOM 0 HG2 LYS A 41 101.663 139.861 85.490 1.00 0.00 H new ATOM 0 HG3 LYS A 41 101.247 138.600 86.634 1.00 0.00 H new ATOM 0 HD2 LYS A 41 101.523 140.042 88.513 1.00 0.00 H new ATOM 0 HD3 LYS A 41 102.440 141.218 87.594 1.00 0.00 H new ATOM 0 HE2 LYS A 41 100.205 142.100 87.928 1.00 0.00 H new ATOM 0 HE3 LYS A 41 100.395 141.720 86.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 98.305 140.946 86.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 99.276 139.562 86.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 98.911 140.179 88.265 1.00 0.00 H new ATOM 467 N GLU A 42 105.201 136.472 86.568 1.00 0.00 N ATOM 468 CA GLU A 42 106.427 135.760 86.215 1.00 0.00 C ATOM 469 C GLU A 42 106.740 135.814 84.718 1.00 0.00 C ATOM 470 O GLU A 42 107.808 135.358 84.311 1.00 0.00 O ATOM 471 CB GLU A 42 106.430 134.339 86.787 1.00 0.00 C ATOM 472 CG GLU A 42 105.493 133.377 86.057 1.00 0.00 C ATOM 473 CD GLU A 42 105.619 131.965 86.627 1.00 0.00 C ATOM 474 OE1 GLU A 42 106.761 131.450 86.622 1.00 0.00 O ATOM 475 OE2 GLU A 42 104.579 131.430 87.064 1.00 0.00 O ATOM 0 H GLU A 42 104.359 136.045 86.182 1.00 0.00 H new ATOM 0 HA GLU A 42 107.253 136.289 86.689 1.00 0.00 H new ATOM 0 HB2 GLU A 42 107.445 133.943 86.746 1.00 0.00 H new ATOM 0 HB3 GLU A 42 106.146 134.380 87.838 1.00 0.00 H new ATOM 0 HG2 GLU A 42 104.463 133.722 86.151 1.00 0.00 H new ATOM 0 HG3 GLU A 42 105.730 133.368 84.993 1.00 0.00 H new ATOM 482 N GLY A 43 105.837 136.388 83.907 1.00 0.00 N ATOM 483 CA GLY A 43 106.107 136.703 82.509 1.00 0.00 C ATOM 484 C GLY A 43 107.381 137.545 82.433 1.00 0.00 C ATOM 485 O GLY A 43 108.273 137.267 81.635 1.00 0.00 O ATOM 0 H GLY A 43 104.898 136.645 84.211 1.00 0.00 H new ATOM 0 HA2 GLY A 43 106.225 135.786 81.931 1.00 0.00 H new ATOM 0 HA3 GLY A 43 105.268 137.247 82.076 1.00 0.00 H new ATOM 489 N HIS A 44 107.448 138.554 83.308 1.00 0.00 N ATOM 490 CA HIS A 44 108.637 139.345 83.585 1.00 0.00 C ATOM 491 C HIS A 44 109.160 138.938 84.956 1.00 0.00 C ATOM 492 O HIS A 44 108.472 138.249 85.709 1.00 0.00 O ATOM 493 CB HIS A 44 108.320 140.839 83.581 1.00 0.00 C ATOM 494 CG HIS A 44 107.289 141.267 84.598 1.00 0.00 C ATOM 495 ND1 HIS A 44 105.939 141.399 84.348 1.00 0.00 N ATOM 496 CD2 HIS A 44 107.393 141.586 85.924 1.00 0.00 C ATOM 497 CE1 HIS A 44 105.379 141.773 85.513 1.00 0.00 C ATOM 498 NE2 HIS A 44 106.238 142.062 86.502 1.00 0.00 N ATOM 0 H HIS A 44 106.642 138.848 83.860 1.00 0.00 H new ATOM 0 HA HIS A 44 109.383 139.162 82.811 1.00 0.00 H new ATOM 0 HB2 HIS A 44 109.241 141.393 83.762 1.00 0.00 H new ATOM 0 HB3 HIS A 44 107.969 141.120 82.588 1.00 0.00 H new ATOM 0 HD1 HIS A 44 105.462 141.244 83.460 1.00 0.00 H new ATOM 0 HD2 HIS A 44 108.314 141.473 86.477 1.00 0.00 H new ATOM 0 HE1 HIS A 44 104.309 141.836 85.643 1.00 0.00 H new ATOM 506 N GLN A 45 110.365 139.398 85.288 1.00 0.00 N ATOM 507 CA GLN A 45 111.009 139.081 86.553 1.00 0.00 C ATOM 508 C GLN A 45 111.105 140.322 87.440 1.00 0.00 C ATOM 509 O GLN A 45 110.599 141.398 87.126 1.00 0.00 O ATOM 510 CB GLN A 45 112.372 138.432 86.278 1.00 0.00 C ATOM 511 CG GLN A 45 113.381 139.484 85.830 1.00 0.00 C ATOM 512 CD GLN A 45 114.503 138.898 84.981 1.00 0.00 C ATOM 513 OE1 GLN A 45 115.504 138.426 85.515 1.00 0.00 O ATOM 514 NE2 GLN A 45 114.342 138.938 83.659 1.00 0.00 N ATOM 0 H GLN A 45 110.920 140.003 84.683 1.00 0.00 H new ATOM 0 HA GLN A 45 110.407 138.362 87.108 1.00 0.00 H new ATOM 0 HB2 GLN A 45 112.732 137.933 87.178 1.00 0.00 H new ATOM 0 HB3 GLN A 45 112.269 137.667 85.509 1.00 0.00 H new ATOM 0 HG2 GLN A 45 112.865 140.257 85.260 1.00 0.00 H new ATOM 0 HG3 GLN A 45 113.810 139.968 86.708 1.00 0.00 H new ATOM 0 HE21 GLN A 45 113.493 139.340 83.261 1.00 0.00 H new ATOM 0 HE22 GLN A 45 115.067 138.567 83.045 1.00 0.00 H new ATOM 523 N MET A 46 111.779 140.144 88.570 1.00 0.00 N ATOM 524 CA MET A 46 111.900 141.133 89.630 1.00 0.00 C ATOM 525 C MET A 46 112.731 142.334 89.169 1.00 0.00 C ATOM 526 O MET A 46 112.362 143.476 89.433 1.00 0.00 O ATOM 527 CB MET A 46 112.466 140.425 90.877 1.00 0.00 C ATOM 528 CG MET A 46 113.911 139.932 90.711 1.00 0.00 C ATOM 529 SD MET A 46 114.423 138.692 91.933 1.00 0.00 S ATOM 530 CE MET A 46 114.638 139.747 93.391 1.00 0.00 C ATOM 0 H MET A 46 112.273 139.276 88.779 1.00 0.00 H new ATOM 0 HA MET A 46 110.927 141.551 89.890 1.00 0.00 H new ATOM 0 HB2 MET A 46 112.421 141.110 91.723 1.00 0.00 H new ATOM 0 HB3 MET A 46 111.828 139.575 91.121 1.00 0.00 H new ATOM 0 HG2 MET A 46 114.026 139.510 89.713 1.00 0.00 H new ATOM 0 HG3 MET A 46 114.584 140.787 90.775 1.00 0.00 H new ATOM 0 HE1 MET A 46 114.885 139.129 94.254 1.00 0.00 H new ATOM 0 HE2 MET A 46 115.445 140.457 93.211 1.00 0.00 H new ATOM 0 HE3 MET A 46 113.714 140.291 93.586 1.00 0.00 H new ATOM 540 N LYS A 47 113.828 142.068 88.450 1.00 0.00 N ATOM 541 CA LYS A 47 114.686 143.072 87.841 1.00 0.00 C ATOM 542 C LYS A 47 113.909 143.912 86.831 1.00 0.00 C ATOM 543 O LYS A 47 113.892 145.138 86.918 1.00 0.00 O ATOM 544 CB LYS A 47 115.869 142.386 87.141 1.00 0.00 C ATOM 545 CG LYS A 47 116.721 141.504 88.063 1.00 0.00 C ATOM 546 CD LYS A 47 117.386 142.256 89.226 1.00 0.00 C ATOM 547 CE LYS A 47 118.210 143.479 88.800 1.00 0.00 C ATOM 548 NZ LYS A 47 119.242 143.140 87.803 1.00 0.00 N ATOM 0 H LYS A 47 114.147 141.115 88.275 1.00 0.00 H new ATOM 0 HA LYS A 47 115.056 143.731 88.626 1.00 0.00 H new ATOM 0 HB2 LYS A 47 115.488 141.775 86.323 1.00 0.00 H new ATOM 0 HB3 LYS A 47 116.507 143.150 86.697 1.00 0.00 H new ATOM 0 HG2 LYS A 47 116.092 140.712 88.471 1.00 0.00 H new ATOM 0 HG3 LYS A 47 117.496 141.021 87.468 1.00 0.00 H new ATOM 0 HD2 LYS A 47 116.613 142.579 89.924 1.00 0.00 H new ATOM 0 HD3 LYS A 47 118.035 141.566 89.766 1.00 0.00 H new ATOM 0 HE2 LYS A 47 117.544 144.237 88.387 1.00 0.00 H new ATOM 0 HE3 LYS A 47 118.686 143.917 89.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 119.794 143.991 87.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 119.874 142.412 88.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 118.786 142.778 86.941 1.00 0.00 H new ATOM 562 N ASP A 48 113.285 143.226 85.870 1.00 0.00 N ATOM 563 CA ASP A 48 112.507 143.813 84.788 1.00 0.00 C ATOM 564 C ASP A 48 111.467 144.799 85.306 1.00 0.00 C ATOM 565 O ASP A 48 111.311 145.885 84.749 1.00 0.00 O ATOM 566 CB ASP A 48 111.749 142.710 84.031 1.00 0.00 C ATOM 567 CG ASP A 48 112.628 141.768 83.218 1.00 0.00 C ATOM 568 OD1 ASP A 48 113.773 142.156 82.903 1.00 0.00 O ATOM 569 OD2 ASP A 48 112.133 140.653 82.940 1.00 0.00 O ATOM 0 H ASP A 48 113.312 142.207 85.827 1.00 0.00 H new ATOM 0 HA ASP A 48 113.212 144.333 84.139 1.00 0.00 H new ATOM 0 HB2 ASP A 48 111.180 142.122 84.751 1.00 0.00 H new ATOM 0 HB3 ASP A 48 111.028 143.179 83.361 1.00 0.00 H new ATOM 574 N CYS A 49 110.722 144.394 86.339 1.00 0.00 N ATOM 575 CA CYS A 49 109.557 145.129 86.776 1.00 0.00 C ATOM 576 C CYS A 49 109.860 146.496 87.372 1.00 0.00 C ATOM 577 O CYS A 49 110.854 146.697 88.066 1.00 0.00 O ATOM 578 CB CYS A 49 108.779 144.371 87.836 1.00 0.00 C ATOM 579 SG CYS A 49 107.059 144.982 87.946 1.00 0.00 S ATOM 0 H CYS A 49 110.916 143.554 86.884 1.00 0.00 H new ATOM 0 HA CYS A 49 108.983 145.257 85.858 1.00 0.00 H new ATOM 0 HB2 CYS A 49 108.777 143.307 87.600 1.00 0.00 H new ATOM 0 HB3 CYS A 49 109.271 144.482 88.802 1.00 0.00 H new ATOM 584 N THR A 50 108.924 147.403 87.116 1.00 0.00 N ATOM 585 CA THR A 50 108.805 148.697 87.751 1.00 0.00 C ATOM 586 C THR A 50 107.780 148.365 88.839 1.00 0.00 C ATOM 587 O THR A 50 108.135 148.117 89.990 1.00 0.00 O ATOM 588 CB THR A 50 108.324 149.741 86.729 1.00 0.00 C ATOM 589 OG1 THR A 50 107.360 149.182 85.852 1.00 0.00 O ATOM 590 CG2 THR A 50 109.507 150.252 85.902 1.00 0.00 C ATOM 0 H THR A 50 108.193 147.241 86.423 1.00 0.00 H new ATOM 0 HA THR A 50 109.719 149.137 88.150 1.00 0.00 H new ATOM 0 HB THR A 50 107.872 150.566 87.280 1.00 0.00 H new ATOM 0 HG1 THR A 50 107.066 149.863 85.212 1.00 0.00 H new ATOM 0 HG21 THR A 50 109.155 150.991 85.182 1.00 0.00 H new ATOM 0 HG22 THR A 50 110.242 150.711 86.563 1.00 0.00 H new ATOM 0 HG23 THR A 50 109.967 149.418 85.372 1.00 0.00 H new ATOM 598 N GLU A 51 106.522 148.240 88.409 1.00 0.00 N ATOM 599 CA GLU A 51 105.357 147.740 89.091 1.00 0.00 C ATOM 600 C GLU A 51 104.219 147.512 88.082 1.00 0.00 C ATOM 601 O GLU A 51 103.040 147.646 88.399 1.00 0.00 O ATOM 602 CB GLU A 51 105.008 148.683 90.220 1.00 0.00 C ATOM 603 CG GLU A 51 105.256 150.181 89.997 1.00 0.00 C ATOM 604 CD GLU A 51 105.134 150.924 91.322 1.00 0.00 C ATOM 605 OE1 GLU A 51 106.050 150.739 92.155 1.00 0.00 O ATOM 606 OE2 GLU A 51 104.131 151.650 91.484 1.00 0.00 O ATOM 0 H GLU A 51 106.283 148.525 87.459 1.00 0.00 H new ATOM 0 HA GLU A 51 105.548 146.767 89.544 1.00 0.00 H new ATOM 0 HB2 GLU A 51 103.952 148.549 90.456 1.00 0.00 H new ATOM 0 HB3 GLU A 51 105.573 148.376 91.100 1.00 0.00 H new ATOM 0 HG2 GLU A 51 106.248 150.336 89.572 1.00 0.00 H new ATOM 0 HG3 GLU A 51 104.536 150.576 89.280 1.00 0.00 H new ATOM 613 N ARG A 52 104.597 147.133 86.857 1.00 0.00 N ATOM 614 CA ARG A 52 103.722 146.862 85.737 1.00 0.00 C ATOM 615 C ARG A 52 103.443 145.362 85.635 1.00 0.00 C ATOM 616 O ARG A 52 104.156 144.553 86.232 1.00 0.00 O ATOM 617 CB ARG A 52 104.393 147.391 84.464 1.00 0.00 C ATOM 618 CG ARG A 52 105.671 146.631 84.083 1.00 0.00 C ATOM 619 CD ARG A 52 106.288 147.229 82.816 1.00 0.00 C ATOM 620 NE ARG A 52 107.442 146.440 82.367 1.00 0.00 N ATOM 621 CZ ARG A 52 108.658 146.443 82.939 1.00 0.00 C ATOM 622 NH1 ARG A 52 108.935 147.248 83.974 1.00 0.00 N ATOM 623 NH2 ARG A 52 109.609 145.623 82.475 1.00 0.00 N ATOM 0 H ARG A 52 105.580 147.003 86.618 1.00 0.00 H new ATOM 0 HA ARG A 52 102.763 147.362 85.874 1.00 0.00 H new ATOM 0 HB2 ARG A 52 103.684 147.331 83.638 1.00 0.00 H new ATOM 0 HB3 ARG A 52 104.634 148.445 84.601 1.00 0.00 H new ATOM 0 HG2 ARG A 52 106.388 146.679 84.902 1.00 0.00 H new ATOM 0 HG3 ARG A 52 105.441 145.578 83.921 1.00 0.00 H new ATOM 0 HD2 ARG A 52 105.539 147.266 82.025 1.00 0.00 H new ATOM 0 HD3 ARG A 52 106.598 148.256 83.009 1.00 0.00 H new ATOM 0 HE ARG A 52 107.310 145.840 81.553 1.00 0.00 H new ATOM 0 HH11 ARG A 52 108.217 147.873 84.341 1.00 0.00 H new ATOM 0 HH12 ARG A 52 109.864 147.236 84.395 1.00 0.00 H new ATOM 0 HH21 ARG A 52 109.408 145.001 81.692 1.00 0.00 H new ATOM 0 HH22 ARG A 52 110.534 145.620 82.905 1.00 0.00 H new ATOM 637 N GLN A 53 102.418 145.002 84.857 1.00 0.00 N ATOM 638 CA GLN A 53 102.052 143.626 84.584 1.00 0.00 C ATOM 639 C GLN A 53 102.990 142.992 83.551 1.00 0.00 C ATOM 640 O GLN A 53 102.945 141.747 83.444 1.00 0.00 O ATOM 641 CB GLN A 53 100.596 143.579 84.109 1.00 0.00 C ATOM 642 CG GLN A 53 99.637 144.189 85.142 1.00 0.00 C ATOM 643 CD GLN A 53 98.234 143.599 85.012 1.00 0.00 C ATOM 644 OE1 GLN A 53 97.843 142.744 85.806 1.00 0.00 O ATOM 645 NE2 GLN A 53 97.478 144.046 84.009 1.00 0.00 N ATOM 646 OXT GLN A 53 103.750 143.745 82.904 1.00 0.00 O ATOM 0 H GLN A 53 101.812 145.680 84.394 1.00 0.00 H new ATOM 0 HA GLN A 53 102.151 143.045 85.501 1.00 0.00 H new ATOM 0 HB2 GLN A 53 100.504 144.118 83.166 1.00 0.00 H new ATOM 0 HB3 GLN A 53 100.311 142.545 83.915 1.00 0.00 H new ATOM 0 HG2 GLN A 53 100.018 144.008 86.147 1.00 0.00 H new ATOM 0 HG3 GLN A 53 99.593 145.270 85.007 1.00 0.00 H new ATOM 0 HE21 GLN A 53 97.842 144.756 83.373 1.00 0.00 H new ATOM 0 HE22 GLN A 53 96.536 143.678 83.877 1.00 0.00 H new TER 655 GLN A 53 HETATM 656 ZN ZN A 54 108.258 134.580 102.454 1.00 0.00 ZN HETATM 657 ZN ZN A 55 106.135 143.067 88.240 1.00 0.00 ZN