USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 343 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 Single : A 1 SER N :NH3+ -110:sc= 0.048 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.0198 K(o=-0.02,f=-1.6!) USER MOD Single : A 12 GLN : amide:sc= 0.0395 X(o=0.04,f=0) USER MOD Single : A 13 ASN : amide:sc= -0.0281 K(o=-0.028,f=-1.4) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.231 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -147:sc=-0.00884 (180deg=-0.437) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ -162:sc= -0.0119 (180deg=-0.152) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= 0.43 K(o=0.43,f=-6.1!) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 13.583 -4.351 0.247 1.00 0.00 N ATOM 2 CA SER A 1 13.046 -3.062 0.670 1.00 0.00 C ATOM 3 C SER A 1 11.536 -3.141 0.869 1.00 0.00 C ATOM 4 O SER A 1 10.853 -3.925 0.210 1.00 0.00 O ATOM 5 CB SER A 1 13.381 -1.984 -0.362 1.00 0.00 C ATOM 6 OG SER A 1 14.687 -1.472 -0.160 1.00 0.00 O ATOM 0 H1 SER A 1 14.147 -4.762 1.018 1.00 0.00 H new ATOM 0 H2 SER A 1 12.799 -4.993 0.011 1.00 0.00 H new ATOM 0 H3 SER A 1 14.185 -4.218 -0.590 1.00 0.00 H new ATOM 0 HA SER A 1 13.506 -2.799 1.622 1.00 0.00 H new ATOM 0 HB2 SER A 1 13.302 -2.400 -1.366 1.00 0.00 H new ATOM 0 HB3 SER A 1 12.655 -1.174 -0.295 1.00 0.00 H new ATOM 0 HG SER A 1 14.877 -0.786 -0.833 1.00 0.00 H new ATOM 12 N GLU A 2 11.022 -2.323 1.782 1.00 0.00 N ATOM 13 CA GLU A 2 9.592 -2.300 2.068 1.00 0.00 C ATOM 14 C GLU A 2 9.015 -0.906 1.843 1.00 0.00 C ATOM 15 O GLU A 2 9.592 0.094 2.272 1.00 0.00 O ATOM 16 CB GLU A 2 9.330 -2.747 3.508 1.00 0.00 C ATOM 17 CG GLU A 2 7.969 -3.393 3.706 1.00 0.00 C ATOM 18 CD GLU A 2 7.873 -4.761 3.059 1.00 0.00 C ATOM 19 OE1 GLU A 2 8.270 -5.752 3.707 1.00 0.00 O ATOM 20 OE2 GLU A 2 7.401 -4.840 1.906 1.00 0.00 O ATOM 0 H GLU A 2 11.574 -1.668 2.336 1.00 0.00 H new ATOM 0 HA GLU A 2 9.099 -2.993 1.385 1.00 0.00 H new ATOM 0 HB2 GLU A 2 10.105 -3.453 3.807 1.00 0.00 H new ATOM 0 HB3 GLU A 2 9.413 -1.884 4.168 1.00 0.00 H new ATOM 0 HG2 GLU A 2 7.766 -3.485 4.773 1.00 0.00 H new ATOM 0 HG3 GLU A 2 7.199 -2.744 3.290 1.00 0.00 H new ATOM 27 N LYS A 3 7.872 -0.847 1.168 1.00 0.00 N ATOM 28 CA LYS A 3 7.214 0.424 0.886 1.00 0.00 C ATOM 29 C LYS A 3 8.183 1.406 0.238 1.00 0.00 C ATOM 30 O LYS A 3 8.660 2.352 0.866 1.00 0.00 O ATOM 31 CB LYS A 3 6.648 1.025 2.175 1.00 0.00 C ATOM 32 CG LYS A 3 5.725 0.085 2.930 1.00 0.00 C ATOM 33 CD LYS A 3 4.346 0.026 2.294 1.00 0.00 C ATOM 34 CE LYS A 3 4.246 -1.108 1.285 1.00 0.00 C ATOM 35 NZ LYS A 3 3.814 -2.382 1.924 1.00 0.00 N ATOM 0 H LYS A 3 7.382 -1.665 0.806 1.00 0.00 H new ATOM 0 HA LYS A 3 6.396 0.235 0.190 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.474 1.310 2.826 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.104 1.938 1.932 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.160 -0.914 2.951 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.635 0.415 3.965 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.592 -0.108 3.070 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.131 0.974 1.800 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.538 -0.836 0.502 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.213 -1.253 0.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.758 -3.130 1.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.503 -2.655 2.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.879 -2.252 2.361 1.00 0.00 H new ATOM 49 N PRO A 4 8.482 1.181 -1.051 1.00 0.00 N ATOM 50 CA PRO A 4 9.396 2.037 -1.813 1.00 0.00 C ATOM 51 C PRO A 4 8.805 3.415 -2.089 1.00 0.00 C ATOM 52 O PRO A 4 9.496 4.311 -2.574 1.00 0.00 O ATOM 53 CB PRO A 4 9.594 1.268 -3.121 1.00 0.00 C ATOM 54 CG PRO A 4 8.367 0.436 -3.261 1.00 0.00 C ATOM 55 CD PRO A 4 7.950 0.074 -1.862 1.00 0.00 C ATOM 0 HA PRO A 4 10.322 2.229 -1.271 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.710 1.947 -3.966 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.490 0.649 -3.084 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.578 0.987 -3.773 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.567 -0.458 -3.852 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.866 -0.005 -1.773 1.00 0.00 H new ATOM 0 HD3 PRO A 4 8.366 -0.886 -1.554 1.00 0.00 H new ATOM 63 N GLN A 5 7.523 3.578 -1.777 1.00 0.00 N ATOM 64 CA GLN A 5 6.840 4.848 -1.991 1.00 0.00 C ATOM 65 C GLN A 5 6.855 5.694 -0.722 1.00 0.00 C ATOM 66 O GLN A 5 6.019 6.580 -0.547 1.00 0.00 O ATOM 67 CB GLN A 5 5.398 4.607 -2.440 1.00 0.00 C ATOM 68 CG GLN A 5 5.274 4.212 -3.903 1.00 0.00 C ATOM 69 CD GLN A 5 3.833 4.053 -4.345 1.00 0.00 C ATOM 70 OE1 GLN A 5 3.130 5.037 -4.574 1.00 0.00 O ATOM 71 NE2 GLN A 5 3.385 2.809 -4.466 1.00 0.00 N ATOM 0 H GLN A 5 6.937 2.846 -1.375 1.00 0.00 H new ATOM 0 HA GLN A 5 7.371 5.390 -2.774 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.960 3.823 -1.822 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.816 5.512 -2.266 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.758 4.968 -4.522 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.806 3.275 -4.069 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.003 2.023 -4.266 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.423 2.640 -4.759 1.00 0.00 H new ATOM 80 N GLN A 6 7.810 5.414 0.159 1.00 0.00 N ATOM 81 CA GLN A 6 7.932 6.149 1.412 1.00 0.00 C ATOM 82 C GLN A 6 8.705 7.448 1.209 1.00 0.00 C ATOM 83 O GLN A 6 8.497 8.423 1.929 1.00 0.00 O ATOM 84 CB GLN A 6 8.628 5.288 2.468 1.00 0.00 C ATOM 85 CG GLN A 6 7.685 4.350 3.205 1.00 0.00 C ATOM 86 CD GLN A 6 6.908 5.049 4.303 1.00 0.00 C ATOM 87 OE1 GLN A 6 7.172 6.207 4.626 1.00 0.00 O ATOM 88 NE2 GLN A 6 5.941 4.347 4.883 1.00 0.00 N ATOM 0 H GLN A 6 8.510 4.684 0.028 1.00 0.00 H new ATOM 0 HA GLN A 6 6.928 6.395 1.758 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.410 4.700 1.988 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.118 5.940 3.191 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.986 3.911 2.493 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.258 3.530 3.636 1.00 0.00 H new ATOM 0 HE21 GLN A 6 5.756 3.390 4.584 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.383 4.765 5.628 1.00 0.00 H new ATOM 97 N GLU A 7 9.597 7.452 0.223 1.00 0.00 N ATOM 98 CA GLU A 7 10.401 8.632 -0.074 1.00 0.00 C ATOM 99 C GLU A 7 9.536 9.746 -0.657 1.00 0.00 C ATOM 100 O GLU A 7 9.771 10.928 -0.401 1.00 0.00 O ATOM 101 CB GLU A 7 11.523 8.278 -1.052 1.00 0.00 C ATOM 102 CG GLU A 7 12.882 8.125 -0.389 1.00 0.00 C ATOM 103 CD GLU A 7 13.897 7.446 -1.289 1.00 0.00 C ATOM 104 OE1 GLU A 7 13.709 7.475 -2.523 1.00 0.00 O ATOM 105 OE2 GLU A 7 14.879 6.887 -0.758 1.00 0.00 O ATOM 0 H GLU A 7 9.781 6.652 -0.383 1.00 0.00 H new ATOM 0 HA GLU A 7 10.840 8.986 0.859 1.00 0.00 H new ATOM 0 HB2 GLU A 7 11.270 7.348 -1.561 1.00 0.00 H new ATOM 0 HB3 GLU A 7 11.586 9.053 -1.816 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.256 9.108 -0.103 1.00 0.00 H new ATOM 0 HG3 GLU A 7 12.772 7.547 0.529 1.00 0.00 H new ATOM 112 N LEU A 8 8.536 9.362 -1.442 1.00 0.00 N ATOM 113 CA LEU A 8 7.635 10.327 -2.061 1.00 0.00 C ATOM 114 C LEU A 8 7.050 11.273 -1.017 1.00 0.00 C ATOM 115 O LEU A 8 7.092 12.492 -1.178 1.00 0.00 O ATOM 116 CB LEU A 8 6.507 9.603 -2.797 1.00 0.00 C ATOM 117 CG LEU A 8 5.534 10.490 -3.575 1.00 0.00 C ATOM 118 CD1 LEU A 8 6.287 11.369 -4.562 1.00 0.00 C ATOM 119 CD2 LEU A 8 4.498 9.641 -4.297 1.00 0.00 C ATOM 0 H LEU A 8 8.329 8.389 -1.665 1.00 0.00 H new ATOM 0 HA LEU A 8 8.209 10.915 -2.777 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.952 8.891 -3.491 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.938 9.025 -2.069 1.00 0.00 H new ATOM 0 HG LEU A 8 5.015 11.136 -2.867 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.579 11.993 -5.107 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.989 12.004 -4.022 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.833 10.741 -5.266 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.814 10.289 -4.845 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.999 8.970 -4.994 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.937 9.055 -3.569 1.00 0.00 H new ATOM 131 N GLU A 9 6.507 10.702 0.054 1.00 0.00 N ATOM 132 CA GLU A 9 5.916 11.495 1.126 1.00 0.00 C ATOM 133 C GLU A 9 6.889 12.568 1.608 1.00 0.00 C ATOM 134 O GLU A 9 6.482 13.674 1.961 1.00 0.00 O ATOM 135 CB GLU A 9 5.513 10.594 2.295 1.00 0.00 C ATOM 136 CG GLU A 9 4.100 10.048 2.183 1.00 0.00 C ATOM 137 CD GLU A 9 3.706 9.199 3.376 1.00 0.00 C ATOM 138 OE1 GLU A 9 4.614 8.719 4.087 1.00 0.00 O ATOM 139 OE2 GLU A 9 2.492 9.014 3.599 1.00 0.00 O ATOM 0 H GLU A 9 6.464 9.694 0.202 1.00 0.00 H new ATOM 0 HA GLU A 9 5.026 11.986 0.732 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.212 9.760 2.358 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.604 11.156 3.224 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.400 10.878 2.086 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.016 9.452 1.274 1.00 0.00 H new ATOM 146 N GLU A 10 8.174 12.231 1.619 1.00 0.00 N ATOM 147 CA GLU A 10 9.204 13.165 2.060 1.00 0.00 C ATOM 148 C GLU A 10 9.403 14.278 1.036 1.00 0.00 C ATOM 149 O GLU A 10 9.552 15.447 1.394 1.00 0.00 O ATOM 150 CB GLU A 10 10.525 12.429 2.293 1.00 0.00 C ATOM 151 CG GLU A 10 10.428 11.312 3.319 1.00 0.00 C ATOM 152 CD GLU A 10 10.595 11.811 4.741 1.00 0.00 C ATOM 153 OE1 GLU A 10 10.047 12.887 5.062 1.00 0.00 O ATOM 154 OE2 GLU A 10 11.274 11.125 5.534 1.00 0.00 O ATOM 0 H GLU A 10 8.527 11.319 1.328 1.00 0.00 H new ATOM 0 HA GLU A 10 8.875 13.612 2.998 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.871 12.013 1.347 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.278 13.146 2.620 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.461 10.818 3.222 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.191 10.563 3.109 1.00 0.00 H new ATOM 161 N CYS A 11 9.406 13.907 -0.240 1.00 0.00 N ATOM 162 CA CYS A 11 9.585 14.873 -1.317 1.00 0.00 C ATOM 163 C CYS A 11 8.486 15.931 -1.288 1.00 0.00 C ATOM 164 O CYS A 11 8.765 17.130 -1.307 1.00 0.00 O ATOM 165 CB CYS A 11 9.588 14.162 -2.672 1.00 0.00 C ATOM 166 SG CYS A 11 10.489 15.056 -3.979 1.00 0.00 S ATOM 0 H CYS A 11 9.286 12.944 -0.553 1.00 0.00 H new ATOM 0 HA CYS A 11 10.545 15.368 -1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.031 13.174 -2.551 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.557 14.012 -2.994 1.00 0.00 H new ATOM 171 N GLN A 12 7.238 15.479 -1.241 1.00 0.00 N ATOM 172 CA GLN A 12 6.097 16.387 -1.208 1.00 0.00 C ATOM 173 C GLN A 12 6.148 17.280 0.027 1.00 0.00 C ATOM 174 O GLN A 12 5.964 18.493 -0.065 1.00 0.00 O ATOM 175 CB GLN A 12 4.788 15.596 -1.226 1.00 0.00 C ATOM 176 CG GLN A 12 4.676 14.630 -2.395 1.00 0.00 C ATOM 177 CD GLN A 12 3.244 14.420 -2.844 1.00 0.00 C ATOM 178 OE1 GLN A 12 2.378 14.059 -2.046 1.00 0.00 O ATOM 179 NE2 GLN A 12 2.986 14.646 -4.127 1.00 0.00 N ATOM 0 H GLN A 12 6.990 14.490 -1.225 1.00 0.00 H new ATOM 0 HA GLN A 12 6.143 17.020 -2.094 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.698 15.038 -0.294 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.952 16.294 -1.261 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.263 15.009 -3.232 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.108 13.670 -2.111 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.734 14.944 -4.753 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.040 14.522 -4.486 1.00 0.00 H new ATOM 188 N ASN A 13 6.399 16.671 1.182 1.00 0.00 N ATOM 189 CA ASN A 13 6.471 17.412 2.436 1.00 0.00 C ATOM 190 C ASN A 13 7.480 18.553 2.337 1.00 0.00 C ATOM 191 O ASN A 13 7.221 19.666 2.793 1.00 0.00 O ATOM 192 CB ASN A 13 6.855 16.476 3.584 1.00 0.00 C ATOM 193 CG ASN A 13 5.666 15.703 4.121 1.00 0.00 C ATOM 194 OD1 ASN A 13 4.558 15.799 3.592 1.00 0.00 O ATOM 195 ND2 ASN A 13 5.891 14.930 5.178 1.00 0.00 N ATOM 0 H ASN A 13 6.556 15.667 1.275 1.00 0.00 H new ATOM 0 HA ASN A 13 5.487 17.837 2.635 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.615 15.775 3.239 1.00 0.00 H new ATOM 0 HB3 ASN A 13 7.301 17.058 4.390 1.00 0.00 H new ATOM 0 HD21 ASN A 13 5.129 14.386 5.583 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.825 14.881 5.584 1.00 0.00 H new ATOM 202 N VAL A 14 8.631 18.267 1.737 1.00 0.00 N ATOM 203 CA VAL A 14 9.678 19.269 1.575 1.00 0.00 C ATOM 204 C VAL A 14 9.202 20.424 0.701 1.00 0.00 C ATOM 205 O VAL A 14 9.477 21.589 0.990 1.00 0.00 O ATOM 206 CB VAL A 14 10.948 18.658 0.952 1.00 0.00 C ATOM 207 CG1 VAL A 14 12.000 19.732 0.723 1.00 0.00 C ATOM 208 CG2 VAL A 14 11.493 17.547 1.837 1.00 0.00 C ATOM 0 H VAL A 14 8.862 17.350 1.355 1.00 0.00 H new ATOM 0 HA VAL A 14 9.915 19.644 2.571 1.00 0.00 H new ATOM 0 HB VAL A 14 10.687 18.227 -0.015 1.00 0.00 H new ATOM 0 HG11 VAL A 14 12.890 19.282 0.283 1.00 0.00 H new ATOM 0 HG12 VAL A 14 11.605 20.490 0.047 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.261 20.195 1.675 1.00 0.00 H new ATOM 0 HG21 VAL A 14 12.390 17.126 1.382 1.00 0.00 H new ATOM 0 HG22 VAL A 14 11.740 17.952 2.819 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.741 16.766 1.945 1.00 0.00 H new ATOM 218 N CYS A 15 8.486 20.094 -0.368 1.00 0.00 N ATOM 219 CA CYS A 15 7.972 21.104 -1.286 1.00 0.00 C ATOM 220 C CYS A 15 7.043 22.074 -0.562 1.00 0.00 C ATOM 221 O CYS A 15 7.107 23.285 -0.774 1.00 0.00 O ATOM 222 CB CYS A 15 7.228 20.438 -2.445 1.00 0.00 C ATOM 223 SG CYS A 15 8.257 19.311 -3.440 1.00 0.00 S ATOM 0 H CYS A 15 8.248 19.135 -0.620 1.00 0.00 H new ATOM 0 HA CYS A 15 8.819 21.665 -1.681 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.380 19.881 -2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.823 21.213 -3.096 1.00 0.00 H new ATOM 228 N ARG A 16 6.183 21.534 0.294 1.00 0.00 N ATOM 229 CA ARG A 16 5.241 22.351 1.049 1.00 0.00 C ATOM 230 C ARG A 16 5.958 23.140 2.140 1.00 0.00 C ATOM 231 O ARG A 16 5.414 24.100 2.686 1.00 0.00 O ATOM 232 CB ARG A 16 4.154 21.472 1.672 1.00 0.00 C ATOM 233 CG ARG A 16 3.420 20.605 0.662 1.00 0.00 C ATOM 234 CD ARG A 16 3.015 19.269 1.265 1.00 0.00 C ATOM 235 NE ARG A 16 2.709 18.276 0.239 1.00 0.00 N ATOM 236 CZ ARG A 16 1.545 18.211 -0.397 1.00 0.00 C ATOM 237 NH1 ARG A 16 0.582 19.078 -0.115 1.00 0.00 N ATOM 238 NH2 ARG A 16 1.342 17.278 -1.318 1.00 0.00 N ATOM 0 H ARG A 16 6.119 20.534 0.482 1.00 0.00 H new ATOM 0 HA ARG A 16 4.777 23.056 0.359 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.606 20.831 2.428 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.433 22.109 2.184 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.533 21.129 0.307 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.058 20.436 -0.205 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.820 18.899 1.899 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.144 19.409 1.905 1.00 0.00 H new ATOM 0 HE ARG A 16 3.429 17.595 -0.002 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.734 19.797 0.592 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.311 19.026 -0.605 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.080 16.610 -1.538 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.448 17.229 -1.806 1.00 0.00 H new ATOM 252 N MET A 17 7.183 22.728 2.453 1.00 0.00 N ATOM 253 CA MET A 17 7.975 23.398 3.478 1.00 0.00 C ATOM 254 C MET A 17 8.909 24.430 2.856 1.00 0.00 C ATOM 255 O MET A 17 9.771 24.991 3.532 1.00 0.00 O ATOM 256 CB MET A 17 8.786 22.374 4.276 1.00 0.00 C ATOM 257 CG MET A 17 8.026 21.778 5.449 1.00 0.00 C ATOM 258 SD MET A 17 9.080 21.483 6.882 1.00 0.00 S ATOM 259 CE MET A 17 8.372 19.966 7.517 1.00 0.00 C ATOM 0 H MET A 17 7.648 21.934 2.012 1.00 0.00 H new ATOM 0 HA MET A 17 7.290 23.914 4.151 1.00 0.00 H new ATOM 0 HB2 MET A 17 9.097 21.570 3.609 1.00 0.00 H new ATOM 0 HB3 MET A 17 9.694 22.851 4.646 1.00 0.00 H new ATOM 0 HG2 MET A 17 7.216 22.450 5.731 1.00 0.00 H new ATOM 0 HG3 MET A 17 7.568 20.838 5.140 1.00 0.00 H new ATOM 0 HE1 MET A 17 8.918 19.654 8.407 1.00 0.00 H new ATOM 0 HE2 MET A 17 7.326 20.132 7.773 1.00 0.00 H new ATOM 0 HE3 MET A 17 8.441 19.187 6.758 1.00 0.00 H new ATOM 269 N LYS A 18 8.733 24.676 1.562 1.00 0.00 N ATOM 270 CA LYS A 18 9.560 25.641 0.847 1.00 0.00 C ATOM 271 C LYS A 18 9.166 27.070 1.209 1.00 0.00 C ATOM 272 O LYS A 18 8.320 27.289 2.076 1.00 0.00 O ATOM 273 CB LYS A 18 9.432 25.433 -0.664 1.00 0.00 C ATOM 274 CG LYS A 18 9.977 24.099 -1.142 1.00 0.00 C ATOM 275 CD LYS A 18 11.431 23.913 -0.741 1.00 0.00 C ATOM 276 CE LYS A 18 12.147 22.948 -1.672 1.00 0.00 C ATOM 277 NZ LYS A 18 13.616 23.194 -1.703 1.00 0.00 N ATOM 0 H LYS A 18 8.025 24.220 0.987 1.00 0.00 H new ATOM 0 HA LYS A 18 10.597 25.483 1.143 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.382 25.509 -0.945 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.958 26.237 -1.179 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.378 23.290 -0.725 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.887 24.036 -2.226 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.939 24.877 -0.754 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.482 23.539 0.282 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.957 21.924 -1.350 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.741 23.046 -2.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.068 22.516 -2.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.799 24.163 -2.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 14.008 23.076 -0.747 1.00 0.00 H new ATOM 291 N ARG A 19 9.783 28.037 0.538 1.00 0.00 N ATOM 292 CA ARG A 19 9.497 29.444 0.791 1.00 0.00 C ATOM 293 C ARG A 19 9.377 30.218 -0.519 1.00 0.00 C ATOM 294 O ARG A 19 9.621 31.424 -0.563 1.00 0.00 O ATOM 295 CB ARG A 19 10.593 30.061 1.662 1.00 0.00 C ATOM 296 CG ARG A 19 10.508 29.657 3.125 1.00 0.00 C ATOM 297 CD ARG A 19 11.540 30.391 3.966 1.00 0.00 C ATOM 298 NE ARG A 19 11.310 30.209 5.397 1.00 0.00 N ATOM 299 CZ ARG A 19 10.401 30.888 6.087 1.00 0.00 C ATOM 300 NH1 ARG A 19 9.640 31.789 5.481 1.00 0.00 N ATOM 301 NH2 ARG A 19 10.251 30.665 7.387 1.00 0.00 N ATOM 0 H ARG A 19 10.484 27.872 -0.185 1.00 0.00 H new ATOM 0 HA ARG A 19 8.545 29.506 1.319 1.00 0.00 H new ATOM 0 HB2 ARG A 19 11.566 29.767 1.269 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.534 31.147 1.590 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.509 29.870 3.505 1.00 0.00 H new ATOM 0 HG3 ARG A 19 10.661 28.582 3.216 1.00 0.00 H new ATOM 0 HD2 ARG A 19 12.537 30.032 3.711 1.00 0.00 H new ATOM 0 HD3 ARG A 19 11.513 31.454 3.727 1.00 0.00 H new ATOM 0 HE ARG A 19 11.879 29.523 5.893 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.752 31.962 4.482 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.943 32.309 6.014 1.00 0.00 H new ATOM 0 HH21 ARG A 19 10.834 29.972 7.856 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.553 31.187 7.917 1.00 0.00 H new ATOM 315 N TRP A 20 9.000 29.517 -1.582 1.00 0.00 N ATOM 316 CA TRP A 20 8.848 30.138 -2.892 1.00 0.00 C ATOM 317 C TRP A 20 7.375 30.310 -3.246 1.00 0.00 C ATOM 318 O TRP A 20 6.495 30.039 -2.428 1.00 0.00 O ATOM 319 CB TRP A 20 9.547 29.298 -3.962 1.00 0.00 C ATOM 320 CG TRP A 20 9.114 27.863 -3.968 1.00 0.00 C ATOM 321 CD1 TRP A 20 7.968 27.351 -3.429 1.00 0.00 C ATOM 322 CD2 TRP A 20 9.821 26.756 -4.538 1.00 0.00 C ATOM 323 NE1 TRP A 20 7.921 25.992 -3.629 1.00 0.00 N ATOM 324 CE2 TRP A 20 9.045 25.603 -4.308 1.00 0.00 C ATOM 325 CE3 TRP A 20 11.033 26.628 -5.222 1.00 0.00 C ATOM 326 CZ2 TRP A 20 9.444 24.340 -4.738 1.00 0.00 C ATOM 327 CZ3 TRP A 20 11.428 25.374 -5.647 1.00 0.00 C ATOM 328 CH2 TRP A 20 10.635 24.244 -5.405 1.00 0.00 C ATOM 0 H TRP A 20 8.794 28.518 -1.562 1.00 0.00 H new ATOM 0 HA TRP A 20 9.311 31.124 -2.854 1.00 0.00 H new ATOM 0 HB2 TRP A 20 9.350 29.734 -4.942 1.00 0.00 H new ATOM 0 HB3 TRP A 20 10.624 29.344 -3.803 1.00 0.00 H new ATOM 0 HD1 TRP A 20 7.210 27.929 -2.921 1.00 0.00 H new ATOM 0 HE1 TRP A 20 7.171 25.373 -3.322 1.00 0.00 H new ATOM 0 HE3 TRP A 20 11.650 27.493 -5.415 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 8.835 23.468 -4.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 12.364 25.263 -6.175 1.00 0.00 H new ATOM 0 HH2 TRP A 20 10.971 23.278 -5.752 1.00 0.00 H new ATOM 339 N SER A 21 7.112 30.760 -4.468 1.00 0.00 N ATOM 340 CA SER A 21 5.744 30.970 -4.928 1.00 0.00 C ATOM 341 C SER A 21 4.918 29.697 -4.772 1.00 0.00 C ATOM 342 O SER A 21 5.416 28.589 -4.977 1.00 0.00 O ATOM 343 CB SER A 21 5.739 31.418 -6.391 1.00 0.00 C ATOM 344 OG SER A 21 6.414 30.483 -7.214 1.00 0.00 O ATOM 0 H SER A 21 7.828 30.986 -5.158 1.00 0.00 H new ATOM 0 HA SER A 21 5.296 31.751 -4.314 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.711 31.534 -6.735 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.217 32.394 -6.477 1.00 0.00 H new ATOM 0 HG SER A 21 6.395 30.792 -8.144 1.00 0.00 H new ATOM 350 N THR A 22 3.650 29.863 -4.408 1.00 0.00 N ATOM 351 CA THR A 22 2.753 28.729 -4.224 1.00 0.00 C ATOM 352 C THR A 22 2.774 27.808 -5.438 1.00 0.00 C ATOM 353 O THR A 22 2.778 26.585 -5.300 1.00 0.00 O ATOM 354 CB THR A 22 1.306 29.193 -3.971 1.00 0.00 C ATOM 355 OG1 THR A 22 0.428 28.062 -3.938 1.00 0.00 O ATOM 356 CG2 THR A 22 0.852 30.163 -5.052 1.00 0.00 C ATOM 0 H THR A 22 3.221 30.772 -4.235 1.00 0.00 H new ATOM 0 HA THR A 22 3.110 28.183 -3.351 1.00 0.00 H new ATOM 0 HB THR A 22 1.274 29.705 -3.009 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.490 28.365 -3.775 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.173 30.477 -4.852 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.505 31.036 -5.055 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.898 29.672 -6.024 1.00 0.00 H new ATOM 364 N GLU A 23 2.790 28.403 -6.626 1.00 0.00 N ATOM 365 CA GLU A 23 2.812 27.634 -7.865 1.00 0.00 C ATOM 366 C GLU A 23 3.941 26.607 -7.847 1.00 0.00 C ATOM 367 O GLU A 23 3.758 25.462 -8.260 1.00 0.00 O ATOM 368 CB GLU A 23 2.975 28.566 -9.067 1.00 0.00 C ATOM 369 CG GLU A 23 1.678 29.221 -9.510 1.00 0.00 C ATOM 370 CD GLU A 23 1.754 29.772 -10.921 1.00 0.00 C ATOM 371 OE1 GLU A 23 2.838 29.681 -11.535 1.00 0.00 O ATOM 372 OE2 GLU A 23 0.732 30.296 -11.410 1.00 0.00 O ATOM 0 H GLU A 23 2.788 29.415 -6.757 1.00 0.00 H new ATOM 0 HA GLU A 23 1.863 27.105 -7.951 1.00 0.00 H new ATOM 0 HB2 GLU A 23 3.698 29.343 -8.818 1.00 0.00 H new ATOM 0 HB3 GLU A 23 3.390 28.000 -9.901 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.869 28.493 -9.452 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.430 30.029 -8.822 1.00 0.00 H new ATOM 379 N MET A 24 5.107 27.026 -7.366 1.00 0.00 N ATOM 380 CA MET A 24 6.265 26.143 -7.296 1.00 0.00 C ATOM 381 C MET A 24 6.017 24.997 -6.321 1.00 0.00 C ATOM 382 O MET A 24 6.487 23.878 -6.529 1.00 0.00 O ATOM 383 CB MET A 24 7.507 26.929 -6.871 1.00 0.00 C ATOM 384 CG MET A 24 7.940 27.975 -7.885 1.00 0.00 C ATOM 385 SD MET A 24 8.999 27.294 -9.177 1.00 0.00 S ATOM 386 CE MET A 24 7.838 27.171 -10.535 1.00 0.00 C ATOM 0 H MET A 24 5.275 27.971 -7.019 1.00 0.00 H new ATOM 0 HA MET A 24 6.431 25.723 -8.288 1.00 0.00 H new ATOM 0 HB2 MET A 24 7.308 27.419 -5.918 1.00 0.00 H new ATOM 0 HB3 MET A 24 8.329 26.232 -6.706 1.00 0.00 H new ATOM 0 HG2 MET A 24 7.056 28.420 -8.342 1.00 0.00 H new ATOM 0 HG3 MET A 24 8.471 28.776 -7.371 1.00 0.00 H new ATOM 0 HE1 MET A 24 8.089 26.308 -11.151 1.00 0.00 H new ATOM 0 HE2 MET A 24 6.828 27.054 -10.141 1.00 0.00 H new ATOM 0 HE3 MET A 24 7.889 28.076 -11.140 1.00 0.00 H new ATOM 396 N VAL A 25 5.275 25.282 -5.255 1.00 0.00 N ATOM 397 CA VAL A 25 4.963 24.274 -4.249 1.00 0.00 C ATOM 398 C VAL A 25 4.171 23.121 -4.854 1.00 0.00 C ATOM 399 O VAL A 25 4.515 21.953 -4.670 1.00 0.00 O ATOM 400 CB VAL A 25 4.160 24.877 -3.081 1.00 0.00 C ATOM 401 CG1 VAL A 25 3.859 23.815 -2.035 1.00 0.00 C ATOM 402 CG2 VAL A 25 4.913 26.046 -2.464 1.00 0.00 C ATOM 0 H VAL A 25 4.879 26.203 -5.066 1.00 0.00 H new ATOM 0 HA VAL A 25 5.914 23.899 -3.871 1.00 0.00 H new ATOM 0 HB VAL A 25 3.212 25.249 -3.469 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.291 24.260 -1.218 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.276 23.013 -2.488 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.794 23.410 -1.649 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.331 26.460 -1.640 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.877 25.701 -2.090 1.00 0.00 H new ATOM 0 HG23 VAL A 25 5.071 26.816 -3.219 1.00 0.00 H new ATOM 412 N HIS A 26 3.107 23.456 -5.578 1.00 0.00 N ATOM 413 CA HIS A 26 2.267 22.447 -6.214 1.00 0.00 C ATOM 414 C HIS A 26 3.046 21.688 -7.284 1.00 0.00 C ATOM 415 O HIS A 26 3.086 20.457 -7.280 1.00 0.00 O ATOM 416 CB HIS A 26 1.031 23.100 -6.834 1.00 0.00 C ATOM 417 CG HIS A 26 -0.167 23.086 -5.936 1.00 0.00 C ATOM 418 ND1 HIS A 26 -1.078 22.051 -5.912 1.00 0.00 N ATOM 419 CD2 HIS A 26 -0.602 23.988 -5.025 1.00 0.00 C ATOM 420 CE1 HIS A 26 -2.021 22.318 -5.027 1.00 0.00 C ATOM 421 NE2 HIS A 26 -1.755 23.487 -4.474 1.00 0.00 N ATOM 0 H HIS A 26 2.807 24.417 -5.739 1.00 0.00 H new ATOM 0 HA HIS A 26 1.950 21.738 -5.449 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.267 24.132 -7.095 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.785 22.585 -7.763 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.130 24.927 -4.778 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.866 21.687 -4.795 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -2.315 23.944 -3.754 1.00 0.00 H new ATOM 429 N ARG A 27 3.662 22.429 -8.199 1.00 0.00 N ATOM 430 CA ARG A 27 4.438 21.825 -9.275 1.00 0.00 C ATOM 431 C ARG A 27 5.504 20.886 -8.717 1.00 0.00 C ATOM 432 O ARG A 27 5.736 19.803 -9.255 1.00 0.00 O ATOM 433 CB ARG A 27 5.095 22.910 -10.130 1.00 0.00 C ATOM 434 CG ARG A 27 4.114 23.678 -11.000 1.00 0.00 C ATOM 435 CD ARG A 27 4.807 24.785 -11.779 1.00 0.00 C ATOM 436 NE ARG A 27 5.734 24.255 -12.775 1.00 0.00 N ATOM 437 CZ ARG A 27 6.281 24.992 -13.735 1.00 0.00 C ATOM 438 NH1 ARG A 27 5.996 26.283 -13.828 1.00 0.00 N ATOM 439 NH2 ARG A 27 7.116 24.437 -14.605 1.00 0.00 N ATOM 0 H ARG A 27 3.639 23.449 -8.217 1.00 0.00 H new ATOM 0 HA ARG A 27 3.757 21.244 -9.898 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.614 23.611 -9.476 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.850 22.450 -10.768 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.628 22.992 -11.694 1.00 0.00 H new ATOM 0 HG3 ARG A 27 3.331 24.107 -10.375 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.058 25.404 -12.274 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.348 25.431 -11.088 1.00 0.00 H new ATOM 0 HE ARG A 27 5.975 23.265 -12.731 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.355 26.713 -13.161 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.418 26.846 -14.566 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.338 23.444 -14.537 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.536 25.004 -15.342 1.00 0.00 H new ATOM 453 N CYS A 28 6.150 21.310 -7.636 1.00 0.00 N ATOM 454 CA CYS A 28 7.190 20.508 -7.003 1.00 0.00 C ATOM 455 C CYS A 28 6.639 19.159 -6.552 1.00 0.00 C ATOM 456 O CYS A 28 7.205 18.111 -6.862 1.00 0.00 O ATOM 457 CB CYS A 28 7.782 21.256 -5.807 1.00 0.00 C ATOM 458 SG CYS A 28 9.100 20.345 -4.939 1.00 0.00 S ATOM 0 H CYS A 28 5.971 22.205 -7.180 1.00 0.00 H new ATOM 0 HA CYS A 28 7.975 20.331 -7.738 1.00 0.00 H new ATOM 0 HB2 CYS A 28 8.180 22.211 -6.150 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.983 21.479 -5.100 1.00 0.00 H new ATOM 463 N GLU A 29 5.531 19.195 -5.818 1.00 0.00 N ATOM 464 CA GLU A 29 4.905 17.975 -5.322 1.00 0.00 C ATOM 465 C GLU A 29 4.610 17.010 -6.467 1.00 0.00 C ATOM 466 O GLU A 29 5.002 15.843 -6.428 1.00 0.00 O ATOM 467 CB GLU A 29 3.611 18.307 -4.574 1.00 0.00 C ATOM 468 CG GLU A 29 3.824 19.174 -3.345 1.00 0.00 C ATOM 469 CD GLU A 29 2.546 19.837 -2.870 1.00 0.00 C ATOM 470 OE1 GLU A 29 1.455 19.349 -3.230 1.00 0.00 O ATOM 471 OE2 GLU A 29 2.638 20.845 -2.138 1.00 0.00 O ATOM 0 H GLU A 29 5.049 20.054 -5.554 1.00 0.00 H new ATOM 0 HA GLU A 29 5.601 17.494 -4.635 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.929 18.817 -5.254 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.126 17.378 -4.273 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.233 18.563 -2.540 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.565 19.941 -3.570 1.00 0.00 H new ATOM 478 N LYS A 30 3.916 17.505 -7.486 1.00 0.00 N ATOM 479 CA LYS A 30 3.569 16.690 -8.644 1.00 0.00 C ATOM 480 C LYS A 30 4.821 16.120 -9.303 1.00 0.00 C ATOM 481 O LYS A 30 4.903 14.921 -9.572 1.00 0.00 O ATOM 482 CB LYS A 30 2.778 17.519 -9.659 1.00 0.00 C ATOM 483 CG LYS A 30 1.325 17.730 -9.272 1.00 0.00 C ATOM 484 CD LYS A 30 0.461 18.021 -10.487 1.00 0.00 C ATOM 485 CE LYS A 30 0.398 19.512 -10.782 1.00 0.00 C ATOM 486 NZ LYS A 30 -0.428 20.241 -9.781 1.00 0.00 N ATOM 0 H LYS A 30 3.582 18.468 -7.533 1.00 0.00 H new ATOM 0 HA LYS A 30 2.951 15.861 -8.301 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.259 18.490 -9.776 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.819 17.025 -10.630 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.951 16.842 -8.762 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.252 18.557 -8.566 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.861 17.494 -11.354 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.546 17.639 -10.318 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.407 19.924 -10.789 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.017 19.668 -11.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.701 21.168 -10.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.283 19.689 -9.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.122 20.376 -8.909 1.00 0.00 H new ATOM 500 N LYS A 31 5.796 16.985 -9.559 1.00 0.00 N ATOM 501 CA LYS A 31 7.045 16.569 -10.185 1.00 0.00 C ATOM 502 C LYS A 31 7.656 15.384 -9.443 1.00 0.00 C ATOM 503 O LYS A 31 8.189 14.461 -10.059 1.00 0.00 O ATOM 504 CB LYS A 31 8.038 17.733 -10.214 1.00 0.00 C ATOM 505 CG LYS A 31 7.879 18.638 -11.424 1.00 0.00 C ATOM 506 CD LYS A 31 8.940 19.725 -11.451 1.00 0.00 C ATOM 507 CE LYS A 31 8.580 20.830 -12.432 1.00 0.00 C ATOM 508 NZ LYS A 31 9.039 20.516 -13.813 1.00 0.00 N ATOM 0 H LYS A 31 5.745 17.980 -9.342 1.00 0.00 H new ATOM 0 HA LYS A 31 6.825 16.262 -11.208 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.916 18.327 -9.308 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.053 17.335 -10.199 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.943 18.043 -12.335 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.889 19.095 -11.410 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.056 20.147 -10.453 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.901 19.291 -11.727 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.500 20.977 -12.433 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.029 21.767 -12.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.775 21.293 -14.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.073 20.400 -13.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.591 19.635 -14.136 1.00 0.00 H new ATOM 522 N CYS A 32 7.575 15.416 -8.117 1.00 0.00 N ATOM 523 CA CYS A 32 8.118 14.345 -7.291 1.00 0.00 C ATOM 524 C CYS A 32 7.360 13.041 -7.524 1.00 0.00 C ATOM 525 O CYS A 32 7.964 11.981 -7.685 1.00 0.00 O ATOM 526 CB CYS A 32 8.051 14.729 -5.812 1.00 0.00 C ATOM 527 SG CYS A 32 9.310 15.943 -5.301 1.00 0.00 S ATOM 0 H CYS A 32 7.138 16.173 -7.591 1.00 0.00 H new ATOM 0 HA CYS A 32 9.160 14.195 -7.574 1.00 0.00 H new ATOM 0 HB2 CYS A 32 7.062 15.135 -5.597 1.00 0.00 H new ATOM 0 HB3 CYS A 32 8.164 13.828 -5.208 1.00 0.00 H new ATOM 532 N GLU A 33 6.034 13.129 -7.541 1.00 0.00 N ATOM 533 CA GLU A 33 5.194 11.956 -7.754 1.00 0.00 C ATOM 534 C GLU A 33 5.369 11.411 -9.168 1.00 0.00 C ATOM 535 O GLU A 33 5.245 10.209 -9.400 1.00 0.00 O ATOM 536 CB GLU A 33 3.724 12.302 -7.507 1.00 0.00 C ATOM 537 CG GLU A 33 2.922 12.497 -8.783 1.00 0.00 C ATOM 538 CD GLU A 33 1.555 13.101 -8.526 1.00 0.00 C ATOM 539 OE1 GLU A 33 1.308 13.549 -7.387 1.00 0.00 O ATOM 540 OE2 GLU A 33 0.732 13.125 -9.465 1.00 0.00 O ATOM 0 H GLU A 33 5.518 13.999 -7.410 1.00 0.00 H new ATOM 0 HA GLU A 33 5.502 11.187 -7.046 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.266 11.507 -6.918 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.669 13.213 -6.911 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.478 13.143 -9.462 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.802 11.536 -9.283 1.00 0.00 H new ATOM 547 N GLU A 34 5.657 12.305 -10.109 1.00 0.00 N ATOM 548 CA GLU A 34 5.847 11.914 -11.501 1.00 0.00 C ATOM 549 C GLU A 34 7.200 11.236 -11.696 1.00 0.00 C ATOM 550 O GLU A 34 7.290 10.160 -12.288 1.00 0.00 O ATOM 551 CB GLU A 34 5.739 13.135 -12.416 1.00 0.00 C ATOM 552 CG GLU A 34 4.336 13.711 -12.500 1.00 0.00 C ATOM 553 CD GLU A 34 3.945 14.093 -13.914 1.00 0.00 C ATOM 554 OE1 GLU A 34 4.848 14.415 -14.713 1.00 0.00 O ATOM 555 OE2 GLU A 34 2.734 14.070 -14.221 1.00 0.00 O ATOM 0 H GLU A 34 5.764 13.304 -9.933 1.00 0.00 H new ATOM 0 HA GLU A 34 5.063 11.203 -11.762 1.00 0.00 H new ATOM 0 HB2 GLU A 34 6.419 13.908 -12.058 1.00 0.00 H new ATOM 0 HB3 GLU A 34 6.070 12.858 -13.417 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.624 12.981 -12.115 1.00 0.00 H new ATOM 0 HG3 GLU A 34 4.269 14.590 -11.859 1.00 0.00 H new ATOM 562 N LYS A 35 8.252 11.874 -11.194 1.00 0.00 N ATOM 563 CA LYS A 35 9.602 11.335 -11.311 1.00 0.00 C ATOM 564 C LYS A 35 9.740 10.038 -10.521 1.00 0.00 C ATOM 565 O LYS A 35 10.700 9.288 -10.701 1.00 0.00 O ATOM 566 CB LYS A 35 10.627 12.358 -10.814 1.00 0.00 C ATOM 567 CG LYS A 35 11.652 12.750 -11.864 1.00 0.00 C ATOM 568 CD LYS A 35 12.608 13.809 -11.341 1.00 0.00 C ATOM 569 CE LYS A 35 12.113 15.212 -11.658 1.00 0.00 C ATOM 570 NZ LYS A 35 12.955 16.257 -11.012 1.00 0.00 N ATOM 0 H LYS A 35 8.196 12.766 -10.702 1.00 0.00 H new ATOM 0 HA LYS A 35 9.791 11.122 -12.363 1.00 0.00 H new ATOM 0 HB2 LYS A 35 10.102 13.253 -10.479 1.00 0.00 H new ATOM 0 HB3 LYS A 35 11.145 11.949 -9.947 1.00 0.00 H new ATOM 0 HG2 LYS A 35 12.216 11.869 -12.170 1.00 0.00 H new ATOM 0 HG3 LYS A 35 11.141 13.126 -12.750 1.00 0.00 H new ATOM 0 HD2 LYS A 35 12.722 13.697 -10.263 1.00 0.00 H new ATOM 0 HD3 LYS A 35 13.593 13.661 -11.783 1.00 0.00 H new ATOM 0 HE2 LYS A 35 12.113 15.362 -12.738 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.082 15.318 -11.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.585 17.199 -11.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.935 16.130 -9.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 13.934 16.173 -11.352 1.00 0.00 H new ATOM 584 N PHE A 36 8.773 9.777 -9.647 1.00 0.00 N ATOM 585 CA PHE A 36 8.786 8.569 -8.831 1.00 0.00 C ATOM 586 C PHE A 36 8.411 7.346 -9.663 1.00 0.00 C ATOM 587 O PHE A 36 8.781 6.220 -9.333 1.00 0.00 O ATOM 588 CB PHE A 36 7.820 8.713 -7.653 1.00 0.00 C ATOM 589 CG PHE A 36 8.405 8.272 -6.341 1.00 0.00 C ATOM 590 CD1 PHE A 36 8.338 6.945 -5.949 1.00 0.00 C ATOM 591 CD2 PHE A 36 9.020 9.186 -5.500 1.00 0.00 C ATOM 592 CE1 PHE A 36 8.875 6.537 -4.742 1.00 0.00 C ATOM 593 CE2 PHE A 36 9.559 8.783 -4.293 1.00 0.00 C ATOM 594 CZ PHE A 36 9.486 7.457 -3.913 1.00 0.00 C ATOM 0 H PHE A 36 7.971 10.386 -9.486 1.00 0.00 H new ATOM 0 HA PHE A 36 9.797 8.431 -8.448 1.00 0.00 H new ATOM 0 HB2 PHE A 36 7.511 9.755 -7.572 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.922 8.129 -7.856 1.00 0.00 H new ATOM 0 HD1 PHE A 36 7.861 6.221 -6.593 1.00 0.00 H new ATOM 0 HD2 PHE A 36 9.079 10.224 -5.791 1.00 0.00 H new ATOM 0 HE1 PHE A 36 8.817 5.499 -4.448 1.00 0.00 H new ATOM 0 HE2 PHE A 36 10.037 9.505 -3.647 1.00 0.00 H new ATOM 0 HZ PHE A 36 9.906 7.140 -2.970 1.00 0.00 H new ATOM 604 N GLU A 37 7.674 7.578 -10.745 1.00 0.00 N ATOM 605 CA GLU A 37 7.247 6.496 -11.624 1.00 0.00 C ATOM 606 C GLU A 37 8.444 5.684 -12.109 1.00 0.00 C ATOM 607 O GLU A 37 9.577 6.165 -12.104 1.00 0.00 O ATOM 608 CB GLU A 37 6.477 7.055 -12.822 1.00 0.00 C ATOM 609 CG GLU A 37 7.366 7.727 -13.856 1.00 0.00 C ATOM 610 CD GLU A 37 6.594 8.656 -14.773 1.00 0.00 C ATOM 611 OE1 GLU A 37 5.739 9.413 -14.266 1.00 0.00 O ATOM 612 OE2 GLU A 37 6.844 8.626 -15.996 1.00 0.00 O ATOM 0 H GLU A 37 7.361 8.505 -11.033 1.00 0.00 H new ATOM 0 HA GLU A 37 6.590 5.838 -11.054 1.00 0.00 H new ATOM 0 HB2 GLU A 37 5.926 6.245 -13.300 1.00 0.00 H new ATOM 0 HB3 GLU A 37 5.740 7.775 -12.466 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.147 8.292 -13.347 1.00 0.00 H new ATOM 0 HG3 GLU A 37 7.863 6.963 -14.454 1.00 0.00 H new ATOM 619 N ARG A 38 8.185 4.449 -12.526 1.00 0.00 N ATOM 620 CA ARG A 38 9.241 3.568 -13.011 1.00 0.00 C ATOM 621 C ARG A 38 9.820 4.087 -14.324 1.00 0.00 C ATOM 622 O ARG A 38 11.036 4.104 -14.512 1.00 0.00 O ATOM 623 CB ARG A 38 8.702 2.150 -13.205 1.00 0.00 C ATOM 624 CG ARG A 38 9.762 1.070 -13.054 1.00 0.00 C ATOM 625 CD ARG A 38 9.229 -0.294 -13.460 1.00 0.00 C ATOM 626 NE ARG A 38 10.300 -1.204 -13.860 1.00 0.00 N ATOM 627 CZ ARG A 38 10.906 -1.151 -15.041 1.00 0.00 C ATOM 628 NH1 ARG A 38 10.549 -0.238 -15.933 1.00 0.00 N ATOM 629 NH2 ARG A 38 11.872 -2.013 -15.331 1.00 0.00 N ATOM 0 H ARG A 38 7.253 4.036 -12.538 1.00 0.00 H new ATOM 0 HA ARG A 38 10.035 3.549 -12.265 1.00 0.00 H new ATOM 0 HB2 ARG A 38 7.907 1.970 -12.482 1.00 0.00 H new ATOM 0 HB3 ARG A 38 8.255 2.073 -14.196 1.00 0.00 H new ATOM 0 HG2 ARG A 38 10.628 1.320 -13.667 1.00 0.00 H new ATOM 0 HG3 ARG A 38 10.103 1.035 -12.019 1.00 0.00 H new ATOM 0 HD2 ARG A 38 8.676 -0.729 -12.628 1.00 0.00 H new ATOM 0 HD3 ARG A 38 8.526 -0.178 -14.284 1.00 0.00 H new ATOM 0 HE ARG A 38 10.599 -1.919 -13.196 1.00 0.00 H new ATOM 0 HH11 ARG A 38 9.807 0.427 -15.714 1.00 0.00 H new ATOM 0 HH12 ARG A 38 11.016 -0.200 -16.839 1.00 0.00 H new ATOM 0 HH21 ARG A 38 12.150 -2.717 -14.647 1.00 0.00 H new ATOM 0 HH22 ARG A 38 12.337 -1.972 -16.238 1.00 0.00 H new ATOM 643 N GLN A 39 8.942 4.509 -15.227 1.00 0.00 N ATOM 644 CA GLN A 39 9.367 5.027 -16.522 1.00 0.00 C ATOM 645 C GLN A 39 9.966 6.422 -16.381 1.00 0.00 C ATOM 646 O GLN A 39 10.029 6.972 -15.282 1.00 0.00 O ATOM 647 CB GLN A 39 8.186 5.062 -17.494 1.00 0.00 C ATOM 648 CG GLN A 39 8.285 4.035 -18.610 1.00 0.00 C ATOM 649 CD GLN A 39 9.187 4.487 -19.741 1.00 0.00 C ATOM 650 OE1 GLN A 39 9.491 5.673 -19.872 1.00 0.00 O ATOM 651 NE2 GLN A 39 9.621 3.541 -20.566 1.00 0.00 N ATOM 0 H GLN A 39 7.932 4.503 -15.086 1.00 0.00 H new ATOM 0 HA GLN A 39 10.134 4.361 -16.917 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.264 4.894 -16.938 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.117 6.057 -17.933 1.00 0.00 H new ATOM 0 HG2 GLN A 39 8.662 3.097 -18.203 1.00 0.00 H new ATOM 0 HG3 GLN A 39 7.288 3.834 -19.003 1.00 0.00 H new ATOM 0 HE21 GLN A 39 9.344 2.570 -20.420 1.00 0.00 H new ATOM 0 HE22 GLN A 39 10.232 3.785 -21.346 1.00 0.00 H new ATOM 660 N GLN A 40 10.405 6.988 -17.500 1.00 0.00 N ATOM 661 CA GLN A 40 11.000 8.320 -17.500 1.00 0.00 C ATOM 662 C GLN A 40 9.922 9.398 -17.542 1.00 0.00 C ATOM 663 O GLN A 40 8.864 9.208 -18.141 1.00 0.00 O ATOM 664 CB GLN A 40 11.945 8.480 -18.692 1.00 0.00 C ATOM 665 CG GLN A 40 11.225 8.661 -20.019 1.00 0.00 C ATOM 666 CD GLN A 40 12.179 8.739 -21.194 1.00 0.00 C ATOM 667 OE1 GLN A 40 12.529 7.722 -21.793 1.00 0.00 O ATOM 668 NE2 GLN A 40 12.605 9.951 -21.531 1.00 0.00 N ATOM 0 H GLN A 40 10.360 6.546 -18.418 1.00 0.00 H new ATOM 0 HA GLN A 40 11.568 8.436 -16.577 1.00 0.00 H new ATOM 0 HB2 GLN A 40 12.592 9.340 -18.519 1.00 0.00 H new ATOM 0 HB3 GLN A 40 12.590 7.603 -18.754 1.00 0.00 H new ATOM 0 HG2 GLN A 40 10.535 7.830 -20.170 1.00 0.00 H new ATOM 0 HG3 GLN A 40 10.625 9.570 -19.982 1.00 0.00 H new ATOM 0 HE21 GLN A 40 12.289 10.767 -21.007 1.00 0.00 H new ATOM 0 HE22 GLN A 40 13.248 10.066 -22.314 1.00 0.00 H new ATOM 677 N ARG A 41 10.198 10.529 -16.901 1.00 0.00 N ATOM 678 CA ARG A 41 9.251 11.637 -16.864 1.00 0.00 C ATOM 679 C ARG A 41 7.930 11.202 -16.235 1.00 0.00 C ATOM 680 O ARG A 41 7.050 12.025 -15.984 1.00 0.00 O ATOM 681 CB ARG A 41 9.004 12.172 -18.276 1.00 0.00 C ATOM 682 CG ARG A 41 9.855 13.382 -18.626 1.00 0.00 C ATOM 683 CD ARG A 41 9.553 13.888 -20.028 1.00 0.00 C ATOM 684 NE ARG A 41 10.419 15.001 -20.406 1.00 0.00 N ATOM 685 CZ ARG A 41 10.351 15.619 -21.580 1.00 0.00 C ATOM 686 NH1 ARG A 41 9.461 15.235 -22.485 1.00 0.00 N ATOM 687 NH2 ARG A 41 11.174 16.625 -21.850 1.00 0.00 N ATOM 0 H ARG A 41 11.070 10.702 -16.400 1.00 0.00 H new ATOM 0 HA ARG A 41 9.681 12.430 -16.252 1.00 0.00 H new ATOM 0 HB2 ARG A 41 9.202 11.378 -18.996 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.952 12.437 -18.376 1.00 0.00 H new ATOM 0 HG2 ARG A 41 9.673 14.178 -17.904 1.00 0.00 H new ATOM 0 HG3 ARG A 41 10.910 13.120 -18.552 1.00 0.00 H new ATOM 0 HD2 ARG A 41 9.677 13.074 -20.742 1.00 0.00 H new ATOM 0 HD3 ARG A 41 8.511 14.204 -20.083 1.00 0.00 H new ATOM 0 HE ARG A 41 11.114 15.322 -19.732 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.826 14.463 -22.281 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.411 15.711 -23.385 1.00 0.00 H new ATOM 0 HH21 ARG A 41 11.859 16.924 -21.156 1.00 0.00 H new ATOM 0 HH22 ARG A 41 11.121 17.099 -22.752 1.00 0.00 H new TER 701 ARG A 41