USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 280 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 45 GLN : amide:sc= 1.57 K(o=2.3,f=-2.4) USER MOD Set 1.2: A 47 LYS NZ :NH3+ -171:sc= 0.742 (180deg=0) USER MOD Set 2.1: A 36 CYS SG : rot 144:sc= 0.00901 USER MOD Set 2.2: A 39 CYS SG : rot -69:sc= 0.177 USER MOD Set 2.3: A 44 HIS : no HE2:sc= 0.0306 K(o=1.2,f=-3.2) USER MOD Set 2.4: A 49 CYS SG : rot 101:sc= 0.934 USER MOD Set 3.1: A 15 CYS SG : rot 14:sc= -0.796 USER MOD Set 3.2: A 17 ASN : amide:sc= -3.11 X(o=-6.2,f=-5.7!) USER MOD Set 3.3: A 18 CYS SG : rot -47:sc= -0.0481 USER MOD Set 3.4: A 23 HIS : no HD1:sc= 0.0551 K(o=-6.2,f=-8) USER MOD Set 3.5: A 28 CYS SG : rot 142:sc= -2.27 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -168:sc= -0.358 (180deg=-0.631) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.343 K(o=-0.34,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ -177:sc= 0.353 (180deg=0.349) USER MOD Single : A 34 LYS NZ :NH3+ -165:sc= 0.608 (180deg=0.483) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl -178:sc= 0 (180deg=-0.00688) USER MOD ----------------------------------------------------------------- ATOM 17 N VAL A 13 100.112 142.102 106.432 1.00 0.00 N ATOM 18 CA VAL A 13 101.537 141.898 106.192 1.00 0.00 C ATOM 19 C VAL A 13 101.755 140.693 105.281 1.00 0.00 C ATOM 20 O VAL A 13 101.214 139.616 105.523 1.00 0.00 O ATOM 21 CB VAL A 13 102.321 141.729 107.516 1.00 0.00 C ATOM 22 CG1 VAL A 13 101.595 140.831 108.524 1.00 0.00 C ATOM 23 CG2 VAL A 13 103.727 141.135 107.296 1.00 0.00 C ATOM 0 HA VAL A 13 101.921 142.789 105.695 1.00 0.00 H new ATOM 0 HB VAL A 13 102.401 142.740 107.915 1.00 0.00 H new ATOM 0 HG11 VAL A 13 102.191 140.748 109.433 1.00 0.00 H new ATOM 0 HG12 VAL A 13 100.624 141.265 108.765 1.00 0.00 H new ATOM 0 HG13 VAL A 13 101.453 139.840 108.092 1.00 0.00 H new ATOM 0 HG21 VAL A 13 104.235 141.037 108.255 1.00 0.00 H new ATOM 0 HG22 VAL A 13 103.639 140.153 106.830 1.00 0.00 H new ATOM 0 HG23 VAL A 13 104.303 141.794 106.646 1.00 0.00 H new ATOM 33 N LYS A 14 102.572 140.884 104.243 1.00 0.00 N ATOM 34 CA LYS A 14 103.049 139.787 103.430 1.00 0.00 C ATOM 35 C LYS A 14 104.470 140.012 102.962 1.00 0.00 C ATOM 36 O LYS A 14 105.062 141.077 103.135 1.00 0.00 O ATOM 37 CB LYS A 14 102.136 139.432 102.251 1.00 0.00 C ATOM 38 CG LYS A 14 102.312 140.274 100.987 1.00 0.00 C ATOM 39 CD LYS A 14 102.051 141.767 101.212 1.00 0.00 C ATOM 40 CE LYS A 14 102.195 142.518 99.887 1.00 0.00 C ATOM 41 NZ LYS A 14 102.022 143.970 100.065 1.00 0.00 N ATOM 0 H LYS A 14 102.914 141.800 103.952 1.00 0.00 H new ATOM 0 HA LYS A 14 103.031 138.921 104.092 1.00 0.00 H new ATOM 0 HB2 LYS A 14 102.301 138.386 101.992 1.00 0.00 H new ATOM 0 HB3 LYS A 14 101.101 139.520 102.580 1.00 0.00 H new ATOM 0 HG2 LYS A 14 103.326 140.142 100.609 1.00 0.00 H new ATOM 0 HG3 LYS A 14 101.635 139.906 100.216 1.00 0.00 H new ATOM 0 HD2 LYS A 14 101.050 141.914 101.618 1.00 0.00 H new ATOM 0 HD3 LYS A 14 102.754 142.163 101.945 1.00 0.00 H new ATOM 0 HE2 LYS A 14 103.178 142.318 99.460 1.00 0.00 H new ATOM 0 HE3 LYS A 14 101.457 142.147 99.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 102.126 144.447 99.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 101.075 144.162 100.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 102.743 144.327 100.724 1.00 0.00 H new ATOM 55 N CYS A 15 104.982 138.941 102.367 1.00 0.00 N ATOM 56 CA CYS A 15 106.340 138.791 101.928 1.00 0.00 C ATOM 57 C CYS A 15 106.396 139.029 100.417 1.00 0.00 C ATOM 58 O CYS A 15 105.453 138.739 99.688 1.00 0.00 O ATOM 59 CB CYS A 15 106.779 137.395 102.381 1.00 0.00 C ATOM 60 SG CYS A 15 108.483 136.965 102.001 1.00 0.00 S ATOM 0 H CYS A 15 104.418 138.114 102.173 1.00 0.00 H new ATOM 0 HA CYS A 15 107.033 139.515 102.357 1.00 0.00 H new ATOM 0 HB2 CYS A 15 106.634 137.318 103.459 1.00 0.00 H new ATOM 0 HB3 CYS A 15 106.123 136.658 101.918 1.00 0.00 H new ATOM 0 HG CYS A 15 109.135 138.037 101.661 1.00 0.00 H new ATOM 65 N PHE A 16 107.501 139.604 99.952 1.00 0.00 N ATOM 66 CA PHE A 16 107.737 139.915 98.546 1.00 0.00 C ATOM 67 C PHE A 16 108.634 138.850 97.921 1.00 0.00 C ATOM 68 O PHE A 16 108.452 138.438 96.777 1.00 0.00 O ATOM 69 CB PHE A 16 108.392 141.288 98.478 1.00 0.00 C ATOM 70 CG PHE A 16 107.507 142.406 98.993 1.00 0.00 C ATOM 71 CD1 PHE A 16 106.588 143.031 98.130 1.00 0.00 C ATOM 72 CD2 PHE A 16 107.581 142.802 100.342 1.00 0.00 C ATOM 73 CE1 PHE A 16 105.752 144.054 98.612 1.00 0.00 C ATOM 74 CE2 PHE A 16 106.734 143.814 100.827 1.00 0.00 C ATOM 75 CZ PHE A 16 105.825 144.446 99.960 1.00 0.00 C ATOM 0 H PHE A 16 108.276 139.873 100.558 1.00 0.00 H new ATOM 0 HA PHE A 16 106.800 139.925 97.989 1.00 0.00 H new ATOM 0 HB2 PHE A 16 109.315 141.270 99.057 1.00 0.00 H new ATOM 0 HB3 PHE A 16 108.667 141.500 97.445 1.00 0.00 H new ATOM 0 HD1 PHE A 16 106.525 142.725 97.096 1.00 0.00 H new ATOM 0 HD2 PHE A 16 108.289 142.328 101.005 1.00 0.00 H new ATOM 0 HE1 PHE A 16 105.053 144.539 97.946 1.00 0.00 H new ATOM 0 HE2 PHE A 16 106.782 144.106 101.866 1.00 0.00 H new ATOM 0 HZ PHE A 16 105.183 145.232 100.330 1.00 0.00 H new ATOM 85 N ASN A 17 109.591 138.402 98.732 1.00 0.00 N ATOM 86 CA ASN A 17 110.517 137.309 98.507 1.00 0.00 C ATOM 87 C ASN A 17 109.759 136.023 98.136 1.00 0.00 C ATOM 88 O ASN A 17 110.179 135.322 97.221 1.00 0.00 O ATOM 89 CB ASN A 17 111.357 137.197 99.793 1.00 0.00 C ATOM 90 CG ASN A 17 112.239 135.968 99.915 1.00 0.00 C ATOM 91 OD1 ASN A 17 113.461 136.060 99.962 1.00 0.00 O ATOM 92 ND2 ASN A 17 111.609 134.811 100.052 1.00 0.00 N ATOM 0 H ASN A 17 109.746 138.837 99.641 1.00 0.00 H new ATOM 0 HA ASN A 17 111.180 137.484 97.660 1.00 0.00 H new ATOM 0 HB2 ASN A 17 111.990 138.081 99.866 1.00 0.00 H new ATOM 0 HB3 ASN A 17 110.680 137.218 100.647 1.00 0.00 H new ATOM 0 HD21 ASN A 17 112.142 133.955 100.203 1.00 0.00 H new ATOM 0 HD22 ASN A 17 110.591 134.776 100.007 1.00 0.00 H new ATOM 99 N CYS A 18 108.664 135.708 98.849 1.00 0.00 N ATOM 100 CA CYS A 18 107.830 134.524 98.628 1.00 0.00 C ATOM 101 C CYS A 18 106.327 134.869 98.570 1.00 0.00 C ATOM 102 O CYS A 18 105.620 134.351 97.708 1.00 0.00 O ATOM 103 CB CYS A 18 108.125 133.417 99.651 1.00 0.00 C ATOM 104 SG CYS A 18 107.420 133.556 101.315 1.00 0.00 S ATOM 0 H CYS A 18 108.329 136.290 99.617 1.00 0.00 H new ATOM 0 HA CYS A 18 108.098 134.132 97.647 1.00 0.00 H new ATOM 0 HB2 CYS A 18 107.782 132.474 99.225 1.00 0.00 H new ATOM 0 HB3 CYS A 18 109.208 133.345 99.756 1.00 0.00 H new ATOM 0 HG CYS A 18 107.622 134.756 101.773 1.00 0.00 H new ATOM 109 N GLY A 19 105.829 135.731 99.474 1.00 0.00 N ATOM 110 CA GLY A 19 104.402 136.047 99.601 1.00 0.00 C ATOM 111 C GLY A 19 103.562 134.881 100.109 1.00 0.00 C ATOM 112 O GLY A 19 102.603 134.474 99.457 1.00 0.00 O ATOM 0 H GLY A 19 106.415 136.231 100.142 1.00 0.00 H new ATOM 0 HA2 GLY A 19 104.284 136.892 100.280 1.00 0.00 H new ATOM 0 HA3 GLY A 19 104.021 136.363 98.630 1.00 0.00 H new ATOM 116 N LYS A 20 103.921 134.382 101.297 1.00 0.00 N ATOM 117 CA LYS A 20 103.096 133.427 102.063 1.00 0.00 C ATOM 118 C LYS A 20 102.075 134.042 103.011 1.00 0.00 C ATOM 119 O LYS A 20 101.150 133.401 103.505 1.00 0.00 O ATOM 120 CB LYS A 20 103.974 132.538 102.922 1.00 0.00 C ATOM 121 CG LYS A 20 104.639 131.433 102.119 1.00 0.00 C ATOM 122 CD LYS A 20 104.464 130.067 102.789 1.00 0.00 C ATOM 123 CE LYS A 20 103.125 129.404 102.423 1.00 0.00 C ATOM 124 NZ LYS A 20 101.950 130.137 102.932 1.00 0.00 N ATOM 0 H LYS A 20 104.796 134.627 101.761 1.00 0.00 H new ATOM 0 HA LYS A 20 102.554 132.888 101.286 1.00 0.00 H new ATOM 0 HB2 LYS A 20 104.740 133.145 103.404 1.00 0.00 H new ATOM 0 HB3 LYS A 20 103.372 132.095 103.716 1.00 0.00 H new ATOM 0 HG2 LYS A 20 104.213 131.404 101.116 1.00 0.00 H new ATOM 0 HG3 LYS A 20 105.701 131.651 102.008 1.00 0.00 H new ATOM 0 HD2 LYS A 20 105.284 129.412 102.493 1.00 0.00 H new ATOM 0 HD3 LYS A 20 104.525 130.185 103.871 1.00 0.00 H new ATOM 0 HE2 LYS A 20 103.052 129.324 101.338 1.00 0.00 H new ATOM 0 HE3 LYS A 20 103.110 128.389 102.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 101.101 129.544 102.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 102.094 130.370 103.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 101.825 131.014 102.387 1.00 0.00 H new ATOM 138 N GLU A 21 102.372 135.290 103.259 1.00 0.00 N ATOM 139 CA GLU A 21 101.863 136.255 104.198 1.00 0.00 C ATOM 140 C GLU A 21 102.351 135.986 105.618 1.00 0.00 C ATOM 141 O GLU A 21 102.982 134.969 105.910 1.00 0.00 O ATOM 142 CB GLU A 21 100.352 136.451 104.136 1.00 0.00 C ATOM 143 CG GLU A 21 99.866 136.653 102.708 1.00 0.00 C ATOM 144 CD GLU A 21 98.346 136.676 102.635 1.00 0.00 C ATOM 145 OE1 GLU A 21 97.782 137.736 102.985 1.00 0.00 O ATOM 146 OE2 GLU A 21 97.775 135.638 102.238 1.00 0.00 O ATOM 0 H GLU A 21 103.109 135.726 102.705 1.00 0.00 H new ATOM 0 HA GLU A 21 102.285 137.209 103.882 1.00 0.00 H new ATOM 0 HB2 GLU A 21 99.855 135.583 104.570 1.00 0.00 H new ATOM 0 HB3 GLU A 21 100.072 137.314 104.741 1.00 0.00 H new ATOM 0 HG2 GLU A 21 100.264 137.589 102.316 1.00 0.00 H new ATOM 0 HG3 GLU A 21 100.250 135.853 102.075 1.00 0.00 H new ATOM 153 N GLY A 22 102.053 136.949 106.488 1.00 0.00 N ATOM 154 CA GLY A 22 102.330 136.898 107.916 1.00 0.00 C ATOM 155 C GLY A 22 103.809 137.094 108.244 1.00 0.00 C ATOM 156 O GLY A 22 104.223 136.863 109.378 1.00 0.00 O ATOM 0 H GLY A 22 101.596 137.816 106.205 1.00 0.00 H new ATOM 0 HA2 GLY A 22 101.746 137.667 108.422 1.00 0.00 H new ATOM 0 HA3 GLY A 22 102.000 135.937 108.310 1.00 0.00 H new ATOM 160 N HIS A 23 104.596 137.535 107.259 1.00 0.00 N ATOM 161 CA HIS A 23 105.988 137.920 107.429 1.00 0.00 C ATOM 162 C HIS A 23 106.428 138.724 106.218 1.00 0.00 C ATOM 163 O HIS A 23 105.663 138.871 105.271 1.00 0.00 O ATOM 164 CB HIS A 23 106.889 136.702 107.671 1.00 0.00 C ATOM 165 CG HIS A 23 107.075 135.764 106.517 1.00 0.00 C ATOM 166 ND1 HIS A 23 106.195 134.780 106.128 1.00 0.00 N ATOM 167 CD2 HIS A 23 108.054 135.721 105.576 1.00 0.00 C ATOM 168 CE1 HIS A 23 106.764 134.179 105.069 1.00 0.00 C ATOM 169 NE2 HIS A 23 107.808 134.830 104.536 1.00 0.00 N ATOM 0 H HIS A 23 104.268 137.634 106.298 1.00 0.00 H new ATOM 0 HA HIS A 23 106.082 138.542 108.319 1.00 0.00 H new ATOM 0 HB2 HIS A 23 107.871 137.061 107.980 1.00 0.00 H new ATOM 0 HB3 HIS A 23 106.479 136.136 108.507 1.00 0.00 H new ATOM 0 HD2 HIS A 23 108.947 136.326 105.631 1.00 0.00 H new ATOM 0 HE1 HIS A 23 106.406 133.239 104.676 1.00 0.00 H new ATOM 0 HE2 HIS A 23 108.279 134.709 103.640 1.00 0.00 H new ATOM 177 N THR A 24 107.658 139.230 106.264 1.00 0.00 N ATOM 178 CA THR A 24 108.238 140.066 105.221 1.00 0.00 C ATOM 179 C THR A 24 109.430 139.390 104.557 1.00 0.00 C ATOM 180 O THR A 24 109.984 138.424 105.073 1.00 0.00 O ATOM 181 CB THR A 24 108.709 141.400 105.817 1.00 0.00 C ATOM 182 OG1 THR A 24 109.728 141.170 106.769 1.00 0.00 O ATOM 183 CG2 THR A 24 107.571 142.182 106.464 1.00 0.00 C ATOM 0 H THR A 24 108.292 139.065 107.046 1.00 0.00 H new ATOM 0 HA THR A 24 107.463 140.233 104.473 1.00 0.00 H new ATOM 0 HB THR A 24 109.094 142.002 104.994 1.00 0.00 H new ATOM 0 HG1 THR A 24 110.025 142.026 107.144 1.00 0.00 H new ATOM 0 HG21 THR A 24 107.957 143.117 106.870 1.00 0.00 H new ATOM 0 HG22 THR A 24 106.807 142.399 105.717 1.00 0.00 H new ATOM 0 HG23 THR A 24 107.134 141.590 107.268 1.00 0.00 H new ATOM 191 N ALA A 25 109.867 139.968 103.435 1.00 0.00 N ATOM 192 CA ALA A 25 111.109 139.612 102.767 1.00 0.00 C ATOM 193 C ALA A 25 112.330 139.761 103.681 1.00 0.00 C ATOM 194 O ALA A 25 113.357 139.140 103.413 1.00 0.00 O ATOM 195 CB ALA A 25 111.274 140.481 101.522 1.00 0.00 C ATOM 0 H ALA A 25 109.353 140.711 102.961 1.00 0.00 H new ATOM 0 HA ALA A 25 111.050 138.560 102.489 1.00 0.00 H new ATOM 0 HB1 ALA A 25 112.203 140.219 101.016 1.00 0.00 H new ATOM 0 HB2 ALA A 25 110.434 140.314 100.848 1.00 0.00 H new ATOM 0 HB3 ALA A 25 111.302 141.531 101.812 1.00 0.00 H new ATOM 201 N ARG A 26 112.228 140.571 104.746 1.00 0.00 N ATOM 202 CA ARG A 26 113.298 140.720 105.723 1.00 0.00 C ATOM 203 C ARG A 26 113.415 139.437 106.545 1.00 0.00 C ATOM 204 O ARG A 26 114.505 138.897 106.721 1.00 0.00 O ATOM 205 CB ARG A 26 113.014 141.911 106.651 1.00 0.00 C ATOM 206 CG ARG A 26 112.612 143.196 105.919 1.00 0.00 C ATOM 207 CD ARG A 26 113.755 143.765 105.072 1.00 0.00 C ATOM 208 NE ARG A 26 113.362 145.021 104.417 1.00 0.00 N ATOM 209 CZ ARG A 26 112.650 145.118 103.281 1.00 0.00 C ATOM 210 NH1 ARG A 26 112.213 144.020 102.648 1.00 0.00 N ATOM 211 NH2 ARG A 26 112.374 146.327 102.775 1.00 0.00 N ATOM 0 H ARG A 26 111.402 141.135 104.947 1.00 0.00 H new ATOM 0 HA ARG A 26 114.236 140.905 105.199 1.00 0.00 H new ATOM 0 HB2 ARG A 26 112.218 141.636 107.343 1.00 0.00 H new ATOM 0 HB3 ARG A 26 113.902 142.110 107.250 1.00 0.00 H new ATOM 0 HG2 ARG A 26 111.754 142.993 105.278 1.00 0.00 H new ATOM 0 HG3 ARG A 26 112.296 143.943 106.647 1.00 0.00 H new ATOM 0 HD2 ARG A 26 114.626 143.939 105.703 1.00 0.00 H new ATOM 0 HD3 ARG A 26 114.049 143.036 104.317 1.00 0.00 H new ATOM 0 HE ARG A 26 113.654 145.891 104.862 1.00 0.00 H new ATOM 0 HH11 ARG A 26 112.420 143.096 103.028 1.00 0.00 H new ATOM 0 HH12 ARG A 26 111.674 144.108 101.787 1.00 0.00 H new ATOM 0 HH21 ARG A 26 112.704 147.167 103.251 1.00 0.00 H new ATOM 0 HH22 ARG A 26 111.834 146.408 101.913 1.00 0.00 H new ATOM 225 N ASN A 27 112.270 138.967 107.047 1.00 0.00 N ATOM 226 CA ASN A 27 112.162 137.805 107.919 1.00 0.00 C ATOM 227 C ASN A 27 112.421 136.509 107.148 1.00 0.00 C ATOM 228 O ASN A 27 112.977 135.558 107.691 1.00 0.00 O ATOM 229 CB ASN A 27 110.748 137.738 108.516 1.00 0.00 C ATOM 230 CG ASN A 27 110.299 138.994 109.265 1.00 0.00 C ATOM 231 OD1 ASN A 27 111.066 139.932 109.468 1.00 0.00 O ATOM 232 ND2 ASN A 27 109.026 139.019 109.664 1.00 0.00 N ATOM 0 H ASN A 27 111.368 139.401 106.849 1.00 0.00 H new ATOM 0 HA ASN A 27 112.909 137.908 108.706 1.00 0.00 H new ATOM 0 HB2 ASN A 27 110.040 137.541 107.711 1.00 0.00 H new ATOM 0 HB3 ASN A 27 110.699 136.890 109.199 1.00 0.00 H new ATOM 0 HD21 ASN A 27 108.661 139.835 110.155 1.00 0.00 H new ATOM 0 HD22 ASN A 27 108.418 138.222 109.478 1.00 0.00 H new ATOM 239 N CYS A 28 111.959 136.471 105.894 1.00 0.00 N ATOM 240 CA CYS A 28 111.904 135.281 105.067 1.00 0.00 C ATOM 241 C CYS A 28 113.259 134.626 104.836 1.00 0.00 C ATOM 242 O CYS A 28 114.224 135.282 104.450 1.00 0.00 O ATOM 243 CB CYS A 28 111.282 135.613 103.716 1.00 0.00 C ATOM 244 SG CYS A 28 110.696 134.167 102.824 1.00 0.00 S ATOM 0 H CYS A 28 111.603 137.301 105.419 1.00 0.00 H new ATOM 0 HA CYS A 28 111.293 134.566 105.617 1.00 0.00 H new ATOM 0 HB2 CYS A 28 110.449 136.300 103.867 1.00 0.00 H new ATOM 0 HB3 CYS A 28 112.018 136.134 103.104 1.00 0.00 H new ATOM 0 HG CYS A 28 109.588 134.456 102.209 1.00 0.00 H new ATOM 249 N ARG A 29 113.272 133.304 105.022 1.00 0.00 N ATOM 250 CA ARG A 29 114.356 132.419 104.664 1.00 0.00 C ATOM 251 C ARG A 29 113.783 131.321 103.764 1.00 0.00 C ATOM 252 O ARG A 29 113.904 130.129 104.037 1.00 0.00 O ATOM 253 CB ARG A 29 115.027 131.894 105.933 1.00 0.00 C ATOM 254 CG ARG A 29 116.368 131.282 105.543 1.00 0.00 C ATOM 255 CD ARG A 29 117.164 130.876 106.785 1.00 0.00 C ATOM 256 NE ARG A 29 118.459 130.294 106.413 1.00 0.00 N ATOM 257 CZ ARG A 29 119.360 129.810 107.285 1.00 0.00 C ATOM 258 NH1 ARG A 29 119.120 129.841 108.604 1.00 0.00 N ATOM 259 NH2 ARG A 29 120.510 129.292 106.832 1.00 0.00 N ATOM 0 H ARG A 29 112.487 132.810 105.446 1.00 0.00 H new ATOM 0 HA ARG A 29 115.139 132.931 104.104 1.00 0.00 H new ATOM 0 HB2 ARG A 29 115.172 132.703 106.649 1.00 0.00 H new ATOM 0 HB3 ARG A 29 114.395 131.149 106.417 1.00 0.00 H new ATOM 0 HG2 ARG A 29 116.204 130.410 104.910 1.00 0.00 H new ATOM 0 HG3 ARG A 29 116.942 131.999 104.956 1.00 0.00 H new ATOM 0 HD2 ARG A 29 117.322 131.747 107.421 1.00 0.00 H new ATOM 0 HD3 ARG A 29 116.591 130.155 107.369 1.00 0.00 H new ATOM 0 HE ARG A 29 118.692 130.254 105.421 1.00 0.00 H new ATOM 0 HH11 ARG A 29 118.247 130.235 108.954 1.00 0.00 H new ATOM 0 HH12 ARG A 29 119.811 129.471 109.257 1.00 0.00 H new ATOM 0 HH21 ARG A 29 120.698 129.266 105.830 1.00 0.00 H new ATOM 0 HH22 ARG A 29 121.197 128.923 107.489 1.00 0.00 H new ATOM 273 N ALA A 30 113.151 131.768 102.676 1.00 0.00 N ATOM 274 CA ALA A 30 112.656 130.924 101.584 1.00 0.00 C ATOM 275 C ALA A 30 113.180 131.396 100.223 1.00 0.00 C ATOM 276 O ALA A 30 112.542 131.081 99.221 1.00 0.00 O ATOM 277 CB ALA A 30 111.118 130.952 101.558 1.00 0.00 C ATOM 0 H ALA A 30 112.963 132.759 102.525 1.00 0.00 H new ATOM 0 HA ALA A 30 113.016 129.911 101.764 1.00 0.00 H new ATOM 0 HB1 ALA A 30 110.756 130.323 100.745 1.00 0.00 H new ATOM 0 HB2 ALA A 30 110.731 130.577 102.506 1.00 0.00 H new ATOM 0 HB3 ALA A 30 110.775 131.975 101.405 1.00 0.00 H new ATOM 283 N PRO A 31 114.353 132.060 100.187 1.00 0.00 N ATOM 284 CA PRO A 31 114.928 132.791 99.059 1.00 0.00 C ATOM 285 C PRO A 31 113.968 133.524 98.112 1.00 0.00 C ATOM 286 O PRO A 31 112.756 133.354 98.156 1.00 0.00 O ATOM 287 CB PRO A 31 115.918 131.825 98.433 1.00 0.00 C ATOM 288 CG PRO A 31 116.568 131.277 99.713 1.00 0.00 C ATOM 289 CD PRO A 31 115.494 131.402 100.810 1.00 0.00 C ATOM 0 HA PRO A 31 115.430 133.692 99.412 1.00 0.00 H new ATOM 0 HB2 PRO A 31 115.432 131.048 97.843 1.00 0.00 H new ATOM 0 HB3 PRO A 31 116.633 132.322 97.778 1.00 0.00 H new ATOM 0 HG2 PRO A 31 116.876 130.240 99.583 1.00 0.00 H new ATOM 0 HG3 PRO A 31 117.461 131.845 99.973 1.00 0.00 H new ATOM 0 HD2 PRO A 31 115.215 130.421 101.196 1.00 0.00 H new ATOM 0 HD3 PRO A 31 115.865 131.983 101.654 1.00 0.00 H new ATOM 297 N ARG A 32 114.492 134.347 97.201 1.00 0.00 N ATOM 298 CA ARG A 32 113.609 135.236 96.465 1.00 0.00 C ATOM 299 C ARG A 32 113.080 134.531 95.221 1.00 0.00 C ATOM 300 O ARG A 32 113.652 133.561 94.718 1.00 0.00 O ATOM 301 CB ARG A 32 114.331 136.523 96.046 1.00 0.00 C ATOM 302 CG ARG A 32 114.808 137.428 97.193 1.00 0.00 C ATOM 303 CD ARG A 32 116.059 136.926 97.930 1.00 0.00 C ATOM 304 NE ARG A 32 116.750 138.020 98.633 1.00 0.00 N ATOM 305 CZ ARG A 32 116.399 138.564 99.813 1.00 0.00 C ATOM 306 NH1 ARG A 32 115.331 138.126 100.493 1.00 0.00 N ATOM 307 NH2 ARG A 32 117.131 139.564 100.320 1.00 0.00 N ATOM 0 H ARG A 32 115.482 134.413 96.966 1.00 0.00 H new ATOM 0 HA ARG A 32 112.782 135.502 97.124 1.00 0.00 H new ATOM 0 HB2 ARG A 32 115.195 136.251 95.440 1.00 0.00 H new ATOM 0 HB3 ARG A 32 113.663 137.100 95.407 1.00 0.00 H new ATOM 0 HG2 ARG A 32 115.013 138.421 96.793 1.00 0.00 H new ATOM 0 HG3 ARG A 32 113.997 137.536 97.914 1.00 0.00 H new ATOM 0 HD2 ARG A 32 115.775 136.155 98.646 1.00 0.00 H new ATOM 0 HD3 ARG A 32 116.741 136.463 97.217 1.00 0.00 H new ATOM 0 HE ARG A 32 117.579 138.405 98.180 1.00 0.00 H new ATOM 0 HH11 ARG A 32 114.765 137.365 100.118 1.00 0.00 H new ATOM 0 HH12 ARG A 32 115.084 138.554 101.386 1.00 0.00 H new ATOM 0 HH21 ARG A 32 117.947 139.907 99.813 1.00 0.00 H new ATOM 0 HH22 ARG A 32 116.873 139.983 101.214 1.00 0.00 H new ATOM 321 N LYS A 33 111.948 135.055 94.755 1.00 0.00 N ATOM 322 CA LYS A 33 111.119 134.451 93.733 1.00 0.00 C ATOM 323 C LYS A 33 111.531 134.891 92.335 1.00 0.00 C ATOM 324 O LYS A 33 112.227 135.889 92.146 1.00 0.00 O ATOM 325 CB LYS A 33 109.634 134.736 94.013 1.00 0.00 C ATOM 326 CG LYS A 33 109.259 136.226 94.029 1.00 0.00 C ATOM 327 CD LYS A 33 107.735 136.427 94.022 1.00 0.00 C ATOM 328 CE LYS A 33 107.037 135.697 95.175 1.00 0.00 C ATOM 329 NZ LYS A 33 105.608 136.043 95.265 1.00 0.00 N ATOM 0 H LYS A 33 111.577 135.942 95.095 1.00 0.00 H new ATOM 0 HA LYS A 33 111.267 133.372 93.770 1.00 0.00 H new ATOM 0 HB2 LYS A 33 109.032 134.232 93.257 1.00 0.00 H new ATOM 0 HB3 LYS A 33 109.369 134.298 94.975 1.00 0.00 H new ATOM 0 HG2 LYS A 33 109.685 136.699 94.914 1.00 0.00 H new ATOM 0 HG3 LYS A 33 109.696 136.721 93.162 1.00 0.00 H new ATOM 0 HD2 LYS A 33 107.513 137.492 94.084 1.00 0.00 H new ATOM 0 HD3 LYS A 33 107.330 136.072 93.074 1.00 0.00 H new ATOM 0 HE2 LYS A 33 107.141 134.621 95.038 1.00 0.00 H new ATOM 0 HE3 LYS A 33 107.530 135.948 96.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 105.187 135.567 96.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 105.506 137.073 95.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 105.121 135.734 94.400 1.00 0.00 H new ATOM 343 N LYS A 34 111.100 134.083 91.367 1.00 0.00 N ATOM 344 CA LYS A 34 111.508 134.135 89.972 1.00 0.00 C ATOM 345 C LYS A 34 110.594 135.063 89.192 1.00 0.00 C ATOM 346 O LYS A 34 111.018 135.889 88.387 1.00 0.00 O ATOM 347 CB LYS A 34 111.516 132.711 89.407 1.00 0.00 C ATOM 348 CG LYS A 34 112.133 131.677 90.368 1.00 0.00 C ATOM 349 CD LYS A 34 113.515 132.064 90.921 1.00 0.00 C ATOM 350 CE LYS A 34 113.976 131.058 91.985 1.00 0.00 C ATOM 351 NZ LYS A 34 115.019 131.631 92.857 1.00 0.00 N ATOM 0 H LYS A 34 110.425 133.340 91.548 1.00 0.00 H new ATOM 0 HA LYS A 34 112.516 134.542 89.884 1.00 0.00 H new ATOM 0 HB2 LYS A 34 110.493 132.415 89.173 1.00 0.00 H new ATOM 0 HB3 LYS A 34 112.072 132.703 88.470 1.00 0.00 H new ATOM 0 HG2 LYS A 34 111.451 131.525 91.204 1.00 0.00 H new ATOM 0 HG3 LYS A 34 112.218 130.723 89.848 1.00 0.00 H new ATOM 0 HD2 LYS A 34 114.240 132.099 90.108 1.00 0.00 H new ATOM 0 HD3 LYS A 34 113.472 133.064 91.353 1.00 0.00 H new ATOM 0 HE2 LYS A 34 113.123 130.751 92.590 1.00 0.00 H new ATOM 0 HE3 LYS A 34 114.360 130.162 91.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 115.485 130.868 93.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 115.723 132.128 92.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 114.585 132.302 93.523 1.00 0.00 H new ATOM 365 N GLY A 35 109.326 134.898 89.525 1.00 0.00 N ATOM 366 CA GLY A 35 108.203 135.743 89.157 1.00 0.00 C ATOM 367 C GLY A 35 108.412 137.162 89.689 1.00 0.00 C ATOM 368 O GLY A 35 109.416 137.466 90.337 1.00 0.00 O ATOM 0 H GLY A 35 109.032 134.111 90.103 1.00 0.00 H new ATOM 0 HA2 GLY A 35 108.096 135.766 88.073 1.00 0.00 H new ATOM 0 HA3 GLY A 35 107.279 135.328 89.560 1.00 0.00 H new ATOM 372 N CYS A 36 107.438 138.033 89.431 1.00 0.00 N ATOM 373 CA CYS A 36 107.473 139.407 89.901 1.00 0.00 C ATOM 374 C CYS A 36 107.565 139.459 91.421 1.00 0.00 C ATOM 375 O CYS A 36 106.690 138.958 92.126 1.00 0.00 O ATOM 376 CB CYS A 36 106.257 140.220 89.460 1.00 0.00 C ATOM 377 SG CYS A 36 106.592 141.959 89.274 1.00 0.00 S ATOM 0 H CYS A 36 106.605 137.801 88.890 1.00 0.00 H new ATOM 0 HA CYS A 36 108.361 139.851 89.451 1.00 0.00 H new ATOM 0 HB2 CYS A 36 105.891 139.826 88.512 1.00 0.00 H new ATOM 0 HB3 CYS A 36 105.458 140.088 90.190 1.00 0.00 H new ATOM 0 HG CYS A 36 105.918 142.425 88.265 1.00 0.00 H new ATOM 382 N TRP A 37 108.616 140.119 91.905 1.00 0.00 N ATOM 383 CA TRP A 37 108.852 140.374 93.313 1.00 0.00 C ATOM 384 C TRP A 37 107.779 141.288 93.908 1.00 0.00 C ATOM 385 O TRP A 37 107.504 141.228 95.104 1.00 0.00 O ATOM 386 CB TRP A 37 110.233 141.020 93.438 1.00 0.00 C ATOM 387 CG TRP A 37 110.951 140.739 94.709 1.00 0.00 C ATOM 388 CD1 TRP A 37 111.647 139.609 94.940 1.00 0.00 C ATOM 389 CD2 TRP A 37 111.077 141.552 95.909 1.00 0.00 C ATOM 390 NE1 TRP A 37 112.178 139.642 96.212 1.00 0.00 N ATOM 391 CE2 TRP A 37 111.851 140.820 96.856 1.00 0.00 C ATOM 392 CE3 TRP A 37 110.622 142.832 96.295 1.00 0.00 C ATOM 393 CZ2 TRP A 37 112.145 141.326 98.130 1.00 0.00 C ATOM 394 CZ3 TRP A 37 110.926 143.355 97.567 1.00 0.00 C ATOM 395 CH2 TRP A 37 111.686 142.606 98.483 1.00 0.00 C ATOM 0 H TRP A 37 109.346 140.500 91.303 1.00 0.00 H new ATOM 0 HA TRP A 37 108.809 139.437 93.868 1.00 0.00 H new ATOM 0 HB2 TRP A 37 110.852 140.681 92.607 1.00 0.00 H new ATOM 0 HB3 TRP A 37 110.122 142.099 93.333 1.00 0.00 H new ATOM 0 HD1 TRP A 37 111.770 138.800 94.236 1.00 0.00 H new ATOM 0 HE1 TRP A 37 112.738 138.895 96.623 1.00 0.00 H new ATOM 0 HE3 TRP A 37 110.033 143.418 95.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 112.718 140.738 98.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 110.573 144.338 97.841 1.00 0.00 H new ATOM 0 HH2 TRP A 37 111.916 143.014 99.456 1.00 0.00 H new ATOM 406 N LYS A 38 107.197 142.147 93.062 1.00 0.00 N ATOM 407 CA LYS A 38 106.323 143.238 93.443 1.00 0.00 C ATOM 408 C LYS A 38 104.859 142.907 93.227 1.00 0.00 C ATOM 409 O LYS A 38 104.074 142.947 94.172 1.00 0.00 O ATOM 410 CB LYS A 38 106.708 144.437 92.572 1.00 0.00 C ATOM 411 CG LYS A 38 106.083 145.783 92.957 1.00 0.00 C ATOM 412 CD LYS A 38 104.654 145.978 92.429 1.00 0.00 C ATOM 413 CE LYS A 38 104.228 147.448 92.514 1.00 0.00 C ATOM 414 NZ LYS A 38 102.834 147.628 92.064 1.00 0.00 N ATOM 0 H LYS A 38 107.335 142.089 92.053 1.00 0.00 H new ATOM 0 HA LYS A 38 106.444 143.443 94.507 1.00 0.00 H new ATOM 0 HB2 LYS A 38 107.793 144.544 92.596 1.00 0.00 H new ATOM 0 HB3 LYS A 38 106.433 144.214 91.541 1.00 0.00 H new ATOM 0 HG2 LYS A 38 106.074 145.871 94.043 1.00 0.00 H new ATOM 0 HG3 LYS A 38 106.713 146.587 92.577 1.00 0.00 H new ATOM 0 HD2 LYS A 38 104.596 145.639 91.395 1.00 0.00 H new ATOM 0 HD3 LYS A 38 103.963 145.362 93.005 1.00 0.00 H new ATOM 0 HE2 LYS A 38 104.329 147.800 93.541 1.00 0.00 H new ATOM 0 HE3 LYS A 38 104.892 148.058 91.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 102.574 148.633 92.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 102.745 147.314 91.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 102.200 147.064 92.665 1.00 0.00 H new ATOM 428 N CYS A 39 104.493 142.636 91.968 1.00 0.00 N ATOM 429 CA CYS A 39 103.092 142.543 91.591 1.00 0.00 C ATOM 430 C CYS A 39 102.543 141.123 91.742 1.00 0.00 C ATOM 431 O CYS A 39 101.328 140.936 91.726 1.00 0.00 O ATOM 432 CB CYS A 39 102.882 143.194 90.217 1.00 0.00 C ATOM 433 SG CYS A 39 102.913 142.119 88.770 1.00 0.00 S ATOM 0 H CYS A 39 105.149 142.479 91.203 1.00 0.00 H new ATOM 0 HA CYS A 39 102.483 143.116 92.290 1.00 0.00 H new ATOM 0 HB2 CYS A 39 101.921 143.709 90.233 1.00 0.00 H new ATOM 0 HB3 CYS A 39 103.650 143.956 90.086 1.00 0.00 H new ATOM 0 HG CYS A 39 104.121 141.675 88.585 1.00 0.00 H new ATOM 438 N GLY A 40 103.425 140.129 91.915 1.00 0.00 N ATOM 439 CA GLY A 40 103.024 138.780 92.291 1.00 0.00 C ATOM 440 C GLY A 40 102.752 137.867 91.100 1.00 0.00 C ATOM 441 O GLY A 40 102.761 136.649 91.268 1.00 0.00 O ATOM 0 H GLY A 40 104.432 140.244 91.797 1.00 0.00 H new ATOM 0 HA2 GLY A 40 103.806 138.336 92.907 1.00 0.00 H new ATOM 0 HA3 GLY A 40 102.127 138.836 92.907 1.00 0.00 H new ATOM 445 N LYS A 41 102.538 138.427 89.901 1.00 0.00 N ATOM 446 CA LYS A 41 102.456 137.629 88.686 1.00 0.00 C ATOM 447 C LYS A 41 103.817 137.006 88.407 1.00 0.00 C ATOM 448 O LYS A 41 104.816 137.378 89.013 1.00 0.00 O ATOM 449 CB LYS A 41 102.034 138.490 87.492 1.00 0.00 C ATOM 450 CG LYS A 41 100.573 138.919 87.621 1.00 0.00 C ATOM 451 CD LYS A 41 100.164 139.978 86.590 1.00 0.00 C ATOM 452 CE LYS A 41 100.191 139.427 85.159 1.00 0.00 C ATOM 453 NZ LYS A 41 99.656 140.405 84.195 1.00 0.00 N ATOM 0 H LYS A 41 102.420 139.429 89.755 1.00 0.00 H new ATOM 0 HA LYS A 41 101.707 136.850 88.829 1.00 0.00 H new ATOM 0 HB2 LYS A 41 102.672 139.371 87.430 1.00 0.00 H new ATOM 0 HB3 LYS A 41 102.173 137.930 86.567 1.00 0.00 H new ATOM 0 HG2 LYS A 41 99.932 138.044 87.508 1.00 0.00 H new ATOM 0 HG3 LYS A 41 100.403 139.312 88.623 1.00 0.00 H new ATOM 0 HD2 LYS A 41 99.162 140.340 86.820 1.00 0.00 H new ATOM 0 HD3 LYS A 41 100.836 140.833 86.662 1.00 0.00 H new ATOM 0 HE2 LYS A 41 101.214 139.168 84.887 1.00 0.00 H new ATOM 0 HE3 LYS A 41 99.606 138.509 85.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 99.688 140.002 83.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 98.672 140.633 84.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 100.230 141.272 84.225 1.00 0.00 H new ATOM 467 N GLU A 42 103.833 136.060 87.473 1.00 0.00 N ATOM 468 CA GLU A 42 105.020 135.291 87.115 1.00 0.00 C ATOM 469 C GLU A 42 105.204 135.125 85.605 1.00 0.00 C ATOM 470 O GLU A 42 106.207 134.552 85.182 1.00 0.00 O ATOM 471 CB GLU A 42 105.022 133.953 87.859 1.00 0.00 C ATOM 472 CG GLU A 42 103.796 133.114 87.502 1.00 0.00 C ATOM 473 CD GLU A 42 103.737 131.854 88.356 1.00 0.00 C ATOM 474 OE1 GLU A 42 103.208 131.957 89.485 1.00 0.00 O ATOM 475 OE2 GLU A 42 104.229 130.813 87.870 1.00 0.00 O ATOM 0 H GLU A 42 103.006 135.802 86.934 1.00 0.00 H new ATOM 0 HA GLU A 42 105.890 135.864 87.436 1.00 0.00 H new ATOM 0 HB2 GLU A 42 105.928 133.399 87.612 1.00 0.00 H new ATOM 0 HB3 GLU A 42 105.041 134.133 88.934 1.00 0.00 H new ATOM 0 HG2 GLU A 42 102.891 133.703 87.651 1.00 0.00 H new ATOM 0 HG3 GLU A 42 103.830 132.843 86.447 1.00 0.00 H new ATOM 482 N GLY A 43 104.291 135.665 84.786 1.00 0.00 N ATOM 483 CA GLY A 43 104.473 135.760 83.344 1.00 0.00 C ATOM 484 C GLY A 43 105.362 136.964 83.026 1.00 0.00 C ATOM 485 O GLY A 43 104.951 137.855 82.286 1.00 0.00 O ATOM 0 H GLY A 43 103.404 136.048 85.114 1.00 0.00 H new ATOM 0 HA2 GLY A 43 104.928 134.846 82.962 1.00 0.00 H new ATOM 0 HA3 GLY A 43 103.507 135.866 82.850 1.00 0.00 H new ATOM 489 N HIS A 44 106.553 136.969 83.639 1.00 0.00 N ATOM 490 CA HIS A 44 107.594 137.990 83.695 1.00 0.00 C ATOM 491 C HIS A 44 108.282 137.905 85.053 1.00 0.00 C ATOM 492 O HIS A 44 107.749 137.304 85.986 1.00 0.00 O ATOM 493 CB HIS A 44 107.088 139.419 83.487 1.00 0.00 C ATOM 494 CG HIS A 44 106.095 139.930 84.504 1.00 0.00 C ATOM 495 ND1 HIS A 44 104.732 139.892 84.331 1.00 0.00 N ATOM 496 CD2 HIS A 44 106.245 140.525 85.730 1.00 0.00 C ATOM 497 CE1 HIS A 44 104.197 140.506 85.401 1.00 0.00 C ATOM 498 NE2 HIS A 44 105.076 141.015 86.281 1.00 0.00 N ATOM 0 H HIS A 44 106.840 136.149 84.174 1.00 0.00 H new ATOM 0 HA HIS A 44 108.277 137.785 82.870 1.00 0.00 H new ATOM 0 HB2 HIS A 44 107.948 140.089 83.481 1.00 0.00 H new ATOM 0 HB3 HIS A 44 106.629 139.480 82.500 1.00 0.00 H new ATOM 0 HD1 HIS A 44 104.227 139.480 83.547 1.00 0.00 H new ATOM 0 HD2 HIS A 44 107.201 140.605 86.226 1.00 0.00 H new ATOM 0 HE1 HIS A 44 103.129 140.585 85.544 1.00 0.00 H new ATOM 506 N GLN A 45 109.447 138.551 85.162 1.00 0.00 N ATOM 507 CA GLN A 45 110.208 138.640 86.400 1.00 0.00 C ATOM 508 C GLN A 45 110.169 140.062 86.958 1.00 0.00 C ATOM 509 O GLN A 45 109.498 140.955 86.445 1.00 0.00 O ATOM 510 CB GLN A 45 111.643 138.149 86.164 1.00 0.00 C ATOM 511 CG GLN A 45 112.429 139.125 85.296 1.00 0.00 C ATOM 512 CD GLN A 45 113.457 138.427 84.414 1.00 0.00 C ATOM 513 OE1 GLN A 45 114.580 138.186 84.849 1.00 0.00 O ATOM 514 NE2 GLN A 45 113.086 138.114 83.174 1.00 0.00 N ATOM 0 H GLN A 45 109.889 139.032 84.379 1.00 0.00 H new ATOM 0 HA GLN A 45 109.753 137.994 87.151 1.00 0.00 H new ATOM 0 HB2 GLN A 45 112.148 138.023 87.122 1.00 0.00 H new ATOM 0 HB3 GLN A 45 111.620 137.170 85.685 1.00 0.00 H new ATOM 0 HG2 GLN A 45 111.737 139.685 84.667 1.00 0.00 H new ATOM 0 HG3 GLN A 45 112.935 139.848 85.936 1.00 0.00 H new ATOM 0 HE21 GLN A 45 112.143 138.332 82.853 1.00 0.00 H new ATOM 0 HE22 GLN A 45 113.745 137.656 82.545 1.00 0.00 H new ATOM 523 N MET A 46 110.923 140.262 88.032 1.00 0.00 N ATOM 524 CA MET A 46 110.946 141.492 88.803 1.00 0.00 C ATOM 525 C MET A 46 111.600 142.621 88.002 1.00 0.00 C ATOM 526 O MET A 46 111.191 143.773 88.105 1.00 0.00 O ATOM 527 CB MET A 46 111.649 141.190 90.138 1.00 0.00 C ATOM 528 CG MET A 46 113.168 141.014 90.014 1.00 0.00 C ATOM 529 SD MET A 46 114.006 140.482 91.533 1.00 0.00 S ATOM 530 CE MET A 46 113.867 141.983 92.542 1.00 0.00 C ATOM 0 H MET A 46 111.553 139.549 88.399 1.00 0.00 H new ATOM 0 HA MET A 46 109.938 141.847 89.020 1.00 0.00 H new ATOM 0 HB2 MET A 46 111.443 142.000 90.838 1.00 0.00 H new ATOM 0 HB3 MET A 46 111.222 140.283 90.566 1.00 0.00 H new ATOM 0 HG2 MET A 46 113.371 140.284 89.230 1.00 0.00 H new ATOM 0 HG3 MET A 46 113.603 141.959 89.689 1.00 0.00 H new ATOM 0 HE1 MET A 46 114.368 141.827 93.497 1.00 0.00 H new ATOM 0 HE2 MET A 46 114.334 142.817 92.019 1.00 0.00 H new ATOM 0 HE3 MET A 46 112.815 142.208 92.717 1.00 0.00 H new ATOM 540 N LYS A 47 112.598 142.278 87.181 1.00 0.00 N ATOM 541 CA LYS A 47 113.256 143.213 86.278 1.00 0.00 C ATOM 542 C LYS A 47 112.275 143.718 85.219 1.00 0.00 C ATOM 543 O LYS A 47 112.148 144.920 84.996 1.00 0.00 O ATOM 544 CB LYS A 47 114.476 142.560 85.604 1.00 0.00 C ATOM 545 CG LYS A 47 115.380 141.793 86.581 1.00 0.00 C ATOM 546 CD LYS A 47 116.854 141.841 86.153 1.00 0.00 C ATOM 547 CE LYS A 47 117.126 141.258 84.758 1.00 0.00 C ATOM 548 NZ LYS A 47 116.894 139.804 84.700 1.00 0.00 N ATOM 0 H LYS A 47 112.972 141.331 87.128 1.00 0.00 H new ATOM 0 HA LYS A 47 113.603 144.062 86.867 1.00 0.00 H new ATOM 0 HB2 LYS A 47 114.130 141.876 84.829 1.00 0.00 H new ATOM 0 HB3 LYS A 47 115.064 143.333 85.108 1.00 0.00 H new ATOM 0 HG2 LYS A 47 115.278 142.217 87.580 1.00 0.00 H new ATOM 0 HG3 LYS A 47 115.053 140.755 86.640 1.00 0.00 H new ATOM 0 HD2 LYS A 47 117.193 142.877 86.174 1.00 0.00 H new ATOM 0 HD3 LYS A 47 117.451 141.296 86.884 1.00 0.00 H new ATOM 0 HE2 LYS A 47 116.486 141.754 84.029 1.00 0.00 H new ATOM 0 HE3 LYS A 47 118.157 141.470 84.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 117.234 139.434 83.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 117.407 139.339 85.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 115.876 139.611 84.794 1.00 0.00 H new ATOM 562 N ASP A 48 111.595 142.768 84.574 1.00 0.00 N ATOM 563 CA ASP A 48 110.679 142.972 83.462 1.00 0.00 C ATOM 564 C ASP A 48 109.504 143.877 83.823 1.00 0.00 C ATOM 565 O ASP A 48 109.069 144.671 82.990 1.00 0.00 O ATOM 566 CB ASP A 48 110.087 141.617 83.060 1.00 0.00 C ATOM 567 CG ASP A 48 111.062 140.644 82.410 1.00 0.00 C ATOM 568 OD1 ASP A 48 112.147 141.089 81.981 1.00 0.00 O ATOM 569 OD2 ASP A 48 110.707 139.444 82.392 1.00 0.00 O ATOM 0 H ASP A 48 111.677 141.784 84.831 1.00 0.00 H new ATOM 0 HA ASP A 48 111.250 143.440 82.661 1.00 0.00 H new ATOM 0 HB2 ASP A 48 109.668 141.145 83.949 1.00 0.00 H new ATOM 0 HB3 ASP A 48 109.260 141.791 82.371 1.00 0.00 H new ATOM 574 N CYS A 49 108.950 143.712 85.030 1.00 0.00 N ATOM 575 CA CYS A 49 107.698 144.354 85.387 1.00 0.00 C ATOM 576 C CYS A 49 107.808 145.881 85.334 1.00 0.00 C ATOM 577 O CYS A 49 108.646 146.473 86.009 1.00 0.00 O ATOM 578 CB CYS A 49 107.199 143.889 86.748 1.00 0.00 C ATOM 579 SG CYS A 49 105.441 144.293 87.023 1.00 0.00 S ATOM 0 H CYS A 49 109.355 143.138 85.769 1.00 0.00 H new ATOM 0 HA CYS A 49 106.962 144.052 84.642 1.00 0.00 H new ATOM 0 HB2 CYS A 49 107.339 142.811 86.834 1.00 0.00 H new ATOM 0 HB3 CYS A 49 107.801 144.352 87.530 1.00 0.00 H new ATOM 0 HG CYS A 49 104.715 143.234 86.820 1.00 0.00 H new