USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 293 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 36 CYS SG : rot -151:sc= 0.399 USER MOD Set 1.2: A 39 CYS SG : rot -165:sc= 1.59 USER MOD Set 1.3: A 44 HIS : no HD1:sc= -1.22 K(o=1.3,f=-0.26!) USER MOD Set 1.4: A 49 CYS SG : rot 73:sc= 0.541 USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= -0.0207 USER MOD Set 2.2: A 27 ASN : amide:sc=-0.00752 X(o=-0.028,f=0.46) USER MOD Set 3.1: A 15 CYS SG : rot 50:sc= -0.208 USER MOD Set 3.2: A 18 CYS SG : rot -58:sc= 1.74 USER MOD Set 3.3: A 23 HIS : no HD1:sc= 1.14 K(o=2.9,f=-6.4!) USER MOD Set 3.4: A 28 CYS SG : rot 103:sc= 0.188 USER MOD Set 4.1: A 17 ASN : amide:sc= 0.0996 K(o=0.92,f=-3.4) USER MOD Set 4.2: A 33 LYS NZ :NH3+ -177:sc= 0.825 (180deg=0.435) USER MOD Single : A 14 LYS NZ :NH3+ 167:sc= 1.14 (180deg=0.989) USER MOD Single : A 20 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00256) USER MOD Single : A 34 LYS NZ :NH3+ -166:sc= 1.13 (180deg=0.775) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000908) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 46 MET CE :methyl -172:sc= 0 (180deg=-0.0516) USER MOD Single : A 47 LYS NZ :NH3+ 171:sc= -0.0155 (180deg=-0.134) USER MOD Single : A 50 THR OG1 : rot -16:sc= 0.626 USER MOD ----------------------------------------------------------------- ATOM 17 N VAL A 13 -10.779 -7.922 -4.177 1.00 0.00 N ATOM 18 CA VAL A 13 -9.674 -7.032 -3.848 1.00 0.00 C ATOM 19 C VAL A 13 -9.559 -6.828 -2.340 1.00 0.00 C ATOM 20 O VAL A 13 -10.488 -7.123 -1.595 1.00 0.00 O ATOM 21 CB VAL A 13 -9.876 -5.656 -4.512 1.00 0.00 C ATOM 22 CG1 VAL A 13 -9.705 -5.718 -6.031 1.00 0.00 C ATOM 23 CG2 VAL A 13 -11.218 -4.997 -4.165 1.00 0.00 C ATOM 0 HA VAL A 13 -8.761 -7.498 -4.219 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.089 -5.028 -4.094 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.857 -4.725 -6.455 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.700 -6.065 -6.270 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -10.437 -6.408 -6.452 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.290 -4.032 -4.667 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.035 -5.640 -4.494 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.283 -4.850 -3.087 1.00 0.00 H new ATOM 33 N LYS A 14 -8.402 -6.300 -1.926 1.00 0.00 N ATOM 34 CA LYS A 14 -8.060 -5.881 -0.576 1.00 0.00 C ATOM 35 C LYS A 14 -7.338 -4.549 -0.727 1.00 0.00 C ATOM 36 O LYS A 14 -6.251 -4.486 -1.297 1.00 0.00 O ATOM 37 CB LYS A 14 -7.250 -6.912 0.233 1.00 0.00 C ATOM 38 CG LYS A 14 -6.960 -8.220 -0.517 1.00 0.00 C ATOM 39 CD LYS A 14 -6.079 -9.181 0.294 1.00 0.00 C ATOM 40 CE LYS A 14 -6.750 -9.712 1.566 1.00 0.00 C ATOM 41 NZ LYS A 14 -7.963 -10.500 1.280 1.00 0.00 N ATOM 0 H LYS A 14 -7.631 -6.146 -2.576 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.967 -5.783 0.020 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.304 -6.460 0.530 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.793 -7.145 1.149 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.902 -8.713 -0.759 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.468 -7.991 -1.462 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.801 -10.024 -0.338 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.156 -8.670 0.568 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.040 -10.331 2.116 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.010 -8.874 2.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.252 -11.015 2.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.729 -9.862 0.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.764 -11.179 0.518 1.00 0.00 H new ATOM 55 N CYS A 15 -7.990 -3.482 -0.263 1.00 0.00 N ATOM 56 CA CYS A 15 -7.531 -2.116 -0.405 1.00 0.00 C ATOM 57 C CYS A 15 -6.144 -1.917 0.209 1.00 0.00 C ATOM 58 O CYS A 15 -5.944 -2.225 1.378 1.00 0.00 O ATOM 59 CB CYS A 15 -8.557 -1.222 0.284 1.00 0.00 C ATOM 60 SG CYS A 15 -8.071 0.502 0.415 1.00 0.00 S ATOM 0 H CYS A 15 -8.877 -3.556 0.235 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.439 -1.864 -1.461 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.498 -1.281 -0.263 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.746 -1.611 1.285 1.00 0.00 H new ATOM 0 HG CYS A 15 -7.676 0.931 -0.747 1.00 0.00 H new ATOM 65 N PHE A 16 -5.192 -1.371 -0.558 1.00 0.00 N ATOM 66 CA PHE A 16 -3.873 -1.033 -0.043 1.00 0.00 C ATOM 67 C PHE A 16 -3.990 0.028 1.054 1.00 0.00 C ATOM 68 O PHE A 16 -3.354 -0.067 2.101 1.00 0.00 O ATOM 69 CB PHE A 16 -3.012 -0.459 -1.168 1.00 0.00 C ATOM 70 CG PHE A 16 -2.711 -1.384 -2.326 1.00 0.00 C ATOM 71 CD1 PHE A 16 -1.732 -2.388 -2.205 1.00 0.00 C ATOM 72 CD2 PHE A 16 -3.355 -1.185 -3.559 1.00 0.00 C ATOM 73 CE1 PHE A 16 -1.303 -3.090 -3.347 1.00 0.00 C ATOM 74 CE2 PHE A 16 -2.886 -1.845 -4.703 1.00 0.00 C ATOM 75 CZ PHE A 16 -1.850 -2.785 -4.605 1.00 0.00 C ATOM 0 H PHE A 16 -5.320 -1.155 -1.547 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.419 -1.938 0.361 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.510 0.428 -1.560 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.065 -0.130 -0.739 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.311 -2.619 -1.238 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -4.208 -0.526 -3.625 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.554 -3.863 -3.257 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -3.325 -1.628 -5.666 1.00 0.00 H new ATOM 0 HZ PHE A 16 -1.474 -3.272 -5.492 1.00 0.00 H new ATOM 85 N ASN A 17 -4.815 1.045 0.784 1.00 0.00 N ATOM 86 CA ASN A 17 -5.001 2.224 1.613 1.00 0.00 C ATOM 87 C ASN A 17 -5.780 1.986 2.921 1.00 0.00 C ATOM 88 O ASN A 17 -5.910 2.923 3.706 1.00 0.00 O ATOM 89 CB ASN A 17 -5.636 3.310 0.727 1.00 0.00 C ATOM 90 CG ASN A 17 -5.577 4.707 1.335 1.00 0.00 C ATOM 91 OD1 ASN A 17 -4.740 4.977 2.192 1.00 0.00 O ATOM 92 ND2 ASN A 17 -6.452 5.604 0.878 1.00 0.00 N ATOM 0 H ASN A 17 -5.393 1.062 -0.056 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.026 2.545 1.980 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.130 3.321 -0.238 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.677 3.049 0.537 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.442 6.557 1.241 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.131 5.337 0.165 1.00 0.00 H new ATOM 99 N CYS A 18 -6.300 0.776 3.194 1.00 0.00 N ATOM 100 CA CYS A 18 -6.949 0.490 4.479 1.00 0.00 C ATOM 101 C CYS A 18 -7.024 -1.008 4.823 1.00 0.00 C ATOM 102 O CYS A 18 -7.054 -1.345 6.004 1.00 0.00 O ATOM 103 CB CYS A 18 -8.339 1.133 4.585 1.00 0.00 C ATOM 104 SG CYS A 18 -9.681 0.294 3.714 1.00 0.00 S ATOM 0 H CYS A 18 -6.282 -0.011 2.546 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.296 0.949 5.222 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.605 1.199 5.640 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.273 2.154 4.208 1.00 0.00 H new ATOM 0 HG CYS A 18 -9.392 0.210 2.449 1.00 0.00 H new ATOM 109 N GLY A 19 -7.096 -1.897 3.821 1.00 0.00 N ATOM 110 CA GLY A 19 -7.198 -3.346 3.989 1.00 0.00 C ATOM 111 C GLY A 19 -8.570 -3.861 3.564 1.00 0.00 C ATOM 112 O GLY A 19 -8.655 -4.881 2.882 1.00 0.00 O ATOM 0 H GLY A 19 -7.084 -1.613 2.841 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.425 -3.837 3.399 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.017 -3.606 5.032 1.00 0.00 H new ATOM 116 N LYS A 20 -9.637 -3.162 3.974 1.00 0.00 N ATOM 117 CA LYS A 20 -11.015 -3.583 3.741 1.00 0.00 C ATOM 118 C LYS A 20 -11.278 -3.816 2.250 1.00 0.00 C ATOM 119 O LYS A 20 -10.865 -3.027 1.402 1.00 0.00 O ATOM 120 CB LYS A 20 -12.003 -2.580 4.345 1.00 0.00 C ATOM 121 CG LYS A 20 -11.916 -2.572 5.875 1.00 0.00 C ATOM 122 CD LYS A 20 -12.916 -1.568 6.462 1.00 0.00 C ATOM 123 CE LYS A 20 -12.975 -1.643 7.993 1.00 0.00 C ATOM 124 NZ LYS A 20 -11.695 -1.278 8.626 1.00 0.00 N ATOM 0 H LYS A 20 -9.561 -2.280 4.481 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.169 -4.536 4.247 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.793 -1.582 3.961 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.017 -2.834 4.037 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -12.123 -3.570 6.263 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.904 -2.312 6.187 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.637 -0.559 6.159 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.907 -1.761 6.051 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.759 -0.978 8.356 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.250 -2.654 8.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.792 -1.328 9.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.954 -1.938 8.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.435 -0.310 8.349 1.00 0.00 H new ATOM 138 N GLU A 21 -11.960 -4.926 1.958 1.00 0.00 N ATOM 139 CA GLU A 21 -12.226 -5.417 0.619 1.00 0.00 C ATOM 140 C GLU A 21 -13.336 -4.646 -0.100 1.00 0.00 C ATOM 141 O GLU A 21 -13.884 -3.675 0.420 1.00 0.00 O ATOM 142 CB GLU A 21 -12.534 -6.920 0.715 1.00 0.00 C ATOM 143 CG GLU A 21 -11.368 -7.667 1.377 1.00 0.00 C ATOM 144 CD GLU A 21 -11.399 -9.159 1.064 1.00 0.00 C ATOM 145 OE1 GLU A 21 -12.387 -9.808 1.472 1.00 0.00 O ATOM 146 OE2 GLU A 21 -10.431 -9.627 0.426 1.00 0.00 O ATOM 0 H GLU A 21 -12.355 -5.526 2.683 1.00 0.00 H new ATOM 0 HA GLU A 21 -11.341 -5.255 0.004 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.446 -7.074 1.291 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -12.714 -7.325 -0.281 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -10.424 -7.244 1.034 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -11.409 -7.521 2.456 1.00 0.00 H new ATOM 153 N GLY A 22 -13.638 -5.088 -1.328 1.00 0.00 N ATOM 154 CA GLY A 22 -14.664 -4.514 -2.187 1.00 0.00 C ATOM 155 C GLY A 22 -14.098 -3.351 -2.998 1.00 0.00 C ATOM 156 O GLY A 22 -14.140 -3.368 -4.228 1.00 0.00 O ATOM 0 H GLY A 22 -13.157 -5.878 -1.757 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -15.052 -5.279 -2.860 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -15.501 -4.168 -1.581 1.00 0.00 H new ATOM 160 N HIS A 23 -13.561 -2.349 -2.295 1.00 0.00 N ATOM 161 CA HIS A 23 -12.922 -1.184 -2.872 1.00 0.00 C ATOM 162 C HIS A 23 -11.405 -1.361 -2.900 1.00 0.00 C ATOM 163 O HIS A 23 -10.856 -2.260 -2.263 1.00 0.00 O ATOM 164 CB HIS A 23 -13.320 0.052 -2.064 1.00 0.00 C ATOM 165 CG HIS A 23 -12.968 0.007 -0.607 1.00 0.00 C ATOM 166 ND1 HIS A 23 -13.781 -0.531 0.376 1.00 0.00 N ATOM 167 CD2 HIS A 23 -11.840 0.434 0.040 1.00 0.00 C ATOM 168 CE1 HIS A 23 -13.120 -0.401 1.541 1.00 0.00 C ATOM 169 NE2 HIS A 23 -11.926 0.186 1.405 1.00 0.00 N ATOM 0 H HIS A 23 -13.564 -2.335 -1.275 1.00 0.00 H new ATOM 0 HA HIS A 23 -13.253 -1.057 -3.903 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -12.843 0.925 -2.509 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -14.397 0.195 -2.156 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -10.996 0.901 -0.445 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -13.514 -0.736 2.489 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -11.242 0.401 2.130 1.00 0.00 H new ATOM 177 N THR A 24 -10.747 -0.472 -3.645 1.00 0.00 N ATOM 178 CA THR A 24 -9.301 -0.409 -3.812 1.00 0.00 C ATOM 179 C THR A 24 -8.780 0.920 -3.254 1.00 0.00 C ATOM 180 O THR A 24 -9.509 1.622 -2.557 1.00 0.00 O ATOM 181 CB THR A 24 -8.952 -0.592 -5.293 1.00 0.00 C ATOM 182 OG1 THR A 24 -9.428 0.493 -6.059 1.00 0.00 O ATOM 183 CG2 THR A 24 -9.582 -1.879 -5.809 1.00 0.00 C ATOM 0 H THR A 24 -11.233 0.255 -4.171 1.00 0.00 H new ATOM 0 HA THR A 24 -8.817 -1.212 -3.256 1.00 0.00 H new ATOM 0 HB THR A 24 -7.867 -0.640 -5.387 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.193 0.357 -7.001 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.334 -2.009 -6.862 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.199 -2.726 -5.239 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.665 -1.825 -5.696 1.00 0.00 H new ATOM 191 N ALA A 25 -7.524 1.268 -3.566 1.00 0.00 N ATOM 192 CA ALA A 25 -6.872 2.486 -3.103 1.00 0.00 C ATOM 193 C ALA A 25 -7.658 3.745 -3.494 1.00 0.00 C ATOM 194 O ALA A 25 -8.011 4.528 -2.615 1.00 0.00 O ATOM 195 CB ALA A 25 -5.432 2.521 -3.626 1.00 0.00 C ATOM 0 H ALA A 25 -6.926 0.694 -4.160 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.848 2.477 -2.013 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.942 3.431 -3.281 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.888 1.653 -3.254 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.440 2.504 -4.716 1.00 0.00 H new ATOM 201 N ARG A 26 -7.954 3.928 -4.790 1.00 0.00 N ATOM 202 CA ARG A 26 -8.776 5.026 -5.287 1.00 0.00 C ATOM 203 C ARG A 26 -10.110 5.112 -4.558 1.00 0.00 C ATOM 204 O ARG A 26 -10.485 6.171 -4.060 1.00 0.00 O ATOM 205 CB ARG A 26 -9.042 4.896 -6.798 1.00 0.00 C ATOM 206 CG ARG A 26 -9.068 3.477 -7.394 1.00 0.00 C ATOM 207 CD ARG A 26 -9.437 3.539 -8.880 1.00 0.00 C ATOM 208 NE ARG A 26 -9.352 2.220 -9.533 1.00 0.00 N ATOM 209 CZ ARG A 26 -8.308 1.750 -10.243 1.00 0.00 C ATOM 210 NH1 ARG A 26 -7.122 2.374 -10.226 1.00 0.00 N ATOM 211 NH2 ARG A 26 -8.468 0.641 -10.977 1.00 0.00 N ATOM 0 H ARG A 26 -7.622 3.306 -5.527 1.00 0.00 H new ATOM 0 HA ARG A 26 -8.209 5.938 -5.098 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -10.000 5.369 -7.013 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.278 5.468 -7.325 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.093 3.005 -7.272 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.790 2.861 -6.857 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.449 3.929 -8.985 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.772 4.237 -9.388 1.00 0.00 H new ATOM 0 HE ARG A 26 -10.160 1.605 -9.438 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.999 3.220 -9.669 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.343 2.003 -10.770 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.370 0.166 -10.993 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.688 0.272 -11.520 1.00 0.00 H new ATOM 225 N ASN A 27 -10.822 3.987 -4.502 1.00 0.00 N ATOM 226 CA ASN A 27 -12.164 3.914 -3.951 1.00 0.00 C ATOM 227 C ASN A 27 -12.203 3.977 -2.423 1.00 0.00 C ATOM 228 O ASN A 27 -13.281 3.950 -1.833 1.00 0.00 O ATOM 229 CB ASN A 27 -12.854 2.680 -4.517 1.00 0.00 C ATOM 230 CG ASN A 27 -12.743 2.657 -6.037 1.00 0.00 C ATOM 231 OD1 ASN A 27 -13.130 3.611 -6.708 1.00 0.00 O ATOM 232 ND2 ASN A 27 -12.158 1.588 -6.578 1.00 0.00 N ATOM 0 H ASN A 27 -10.473 3.092 -4.844 1.00 0.00 H new ATOM 0 HA ASN A 27 -12.715 4.803 -4.258 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -12.402 1.780 -4.100 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -13.904 2.676 -4.223 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -12.016 1.540 -7.587 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.852 0.818 -5.983 1.00 0.00 H new ATOM 239 N CYS A 28 -11.034 4.068 -1.780 1.00 0.00 N ATOM 240 CA CYS A 28 -10.918 4.249 -0.347 1.00 0.00 C ATOM 241 C CYS A 28 -11.010 5.735 -0.015 1.00 0.00 C ATOM 242 O CYS A 28 -10.110 6.494 -0.373 1.00 0.00 O ATOM 243 CB CYS A 28 -9.566 3.721 0.127 1.00 0.00 C ATOM 244 SG CYS A 28 -9.475 3.465 1.911 1.00 0.00 S ATOM 0 H CYS A 28 -10.134 4.016 -2.257 1.00 0.00 H new ATOM 0 HA CYS A 28 -11.722 3.706 0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -9.356 2.778 -0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.787 4.422 -0.171 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.590 2.197 2.174 1.00 0.00 H new ATOM 249 N ARG A 29 -12.064 6.152 0.693 1.00 0.00 N ATOM 250 CA ARG A 29 -12.182 7.528 1.156 1.00 0.00 C ATOM 251 C ARG A 29 -11.426 7.671 2.479 1.00 0.00 C ATOM 252 O ARG A 29 -12.012 7.965 3.520 1.00 0.00 O ATOM 253 CB ARG A 29 -13.653 7.960 1.226 1.00 0.00 C ATOM 254 CG ARG A 29 -14.264 7.916 -0.181 1.00 0.00 C ATOM 255 CD ARG A 29 -15.569 8.715 -0.278 1.00 0.00 C ATOM 256 NE ARG A 29 -16.079 8.748 -1.659 1.00 0.00 N ATOM 257 CZ ARG A 29 -15.596 9.515 -2.655 1.00 0.00 C ATOM 258 NH1 ARG A 29 -14.577 10.361 -2.445 1.00 0.00 N ATOM 259 NH2 ARG A 29 -16.133 9.425 -3.879 1.00 0.00 N ATOM 0 H ARG A 29 -12.846 5.552 0.956 1.00 0.00 H new ATOM 0 HA ARG A 29 -11.721 8.213 0.444 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -14.206 7.301 1.895 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -13.729 8.967 1.636 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -13.545 8.311 -0.899 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -14.455 6.879 -0.459 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -16.318 8.271 0.377 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -15.401 9.733 0.074 1.00 0.00 H new ATOM 0 HE ARG A 29 -16.866 8.138 -1.880 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.155 10.431 -1.519 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.224 10.934 -3.211 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.903 8.779 -4.052 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.772 10.003 -4.638 1.00 0.00 H new ATOM 273 N ALA A 30 -10.107 7.450 2.408 1.00 0.00 N ATOM 274 CA ALA A 30 -9.138 7.622 3.478 1.00 0.00 C ATOM 275 C ALA A 30 -7.893 8.263 2.858 1.00 0.00 C ATOM 276 O ALA A 30 -7.691 8.136 1.650 1.00 0.00 O ATOM 277 CB ALA A 30 -8.792 6.277 4.125 1.00 0.00 C ATOM 0 H ALA A 30 -9.669 7.127 1.545 1.00 0.00 H new ATOM 0 HA ALA A 30 -9.546 8.255 4.266 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.065 6.433 4.922 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -9.695 5.830 4.540 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -8.369 5.610 3.374 1.00 0.00 H new ATOM 283 N PRO A 31 -7.048 8.945 3.650 1.00 0.00 N ATOM 284 CA PRO A 31 -5.850 9.603 3.152 1.00 0.00 C ATOM 285 C PRO A 31 -4.940 8.605 2.433 1.00 0.00 C ATOM 286 O PRO A 31 -4.509 7.629 3.044 1.00 0.00 O ATOM 287 CB PRO A 31 -5.165 10.206 4.385 1.00 0.00 C ATOM 288 CG PRO A 31 -6.306 10.363 5.388 1.00 0.00 C ATOM 289 CD PRO A 31 -7.189 9.157 5.079 1.00 0.00 C ATOM 0 HA PRO A 31 -6.086 10.374 2.419 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -4.381 9.552 4.768 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.698 11.164 4.156 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.946 10.349 6.417 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -6.841 11.303 5.250 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -6.870 8.280 5.642 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.227 9.349 5.349 1.00 0.00 H new ATOM 297 N ARG A 32 -4.624 8.864 1.156 1.00 0.00 N ATOM 298 CA ARG A 32 -3.833 7.946 0.344 1.00 0.00 C ATOM 299 C ARG A 32 -2.357 8.275 0.534 1.00 0.00 C ATOM 300 O ARG A 32 -1.989 9.399 0.873 1.00 0.00 O ATOM 301 CB ARG A 32 -4.272 7.906 -1.132 1.00 0.00 C ATOM 302 CG ARG A 32 -3.965 9.142 -1.992 1.00 0.00 C ATOM 303 CD ARG A 32 -4.674 10.415 -1.513 1.00 0.00 C ATOM 304 NE ARG A 32 -4.764 11.435 -2.567 1.00 0.00 N ATOM 305 CZ ARG A 32 -3.740 12.172 -3.031 1.00 0.00 C ATOM 306 NH1 ARG A 32 -2.485 11.961 -2.613 1.00 0.00 N ATOM 307 NH2 ARG A 32 -3.976 13.134 -3.931 1.00 0.00 N ATOM 0 H ARG A 32 -4.910 9.711 0.665 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.009 6.927 0.688 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.800 7.043 -1.601 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.348 7.735 -1.159 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.889 9.315 -1.994 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.257 8.939 -3.022 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.677 10.162 -1.169 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.138 10.826 -0.658 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.682 11.598 -2.982 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.291 11.229 -1.929 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.723 12.532 -2.978 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.927 13.303 -4.259 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.205 13.698 -4.289 1.00 0.00 H new ATOM 321 N LYS A 33 -1.519 7.260 0.320 1.00 0.00 N ATOM 322 CA LYS A 33 -0.099 7.310 0.580 1.00 0.00 C ATOM 323 C LYS A 33 0.707 7.808 -0.615 1.00 0.00 C ATOM 324 O LYS A 33 0.275 7.726 -1.764 1.00 0.00 O ATOM 325 CB LYS A 33 0.335 5.896 0.994 1.00 0.00 C ATOM 326 CG LYS A 33 -0.523 5.267 2.110 1.00 0.00 C ATOM 327 CD LYS A 33 -0.549 6.117 3.382 1.00 0.00 C ATOM 328 CE LYS A 33 -1.404 5.485 4.487 1.00 0.00 C ATOM 329 NZ LYS A 33 -2.847 5.540 4.184 1.00 0.00 N ATOM 0 H LYS A 33 -1.828 6.361 -0.049 1.00 0.00 H new ATOM 0 HA LYS A 33 0.098 8.030 1.375 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.302 5.248 0.118 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.373 5.930 1.326 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.542 5.131 1.747 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.135 4.277 2.347 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.469 6.253 3.746 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.938 7.108 3.146 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.104 4.446 4.625 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.214 6.000 5.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.385 5.147 4.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.132 6.528 4.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.043 4.984 3.327 1.00 0.00 H new ATOM 343 N LYS A 34 1.896 8.326 -0.295 1.00 0.00 N ATOM 344 CA LYS A 34 2.917 8.780 -1.226 1.00 0.00 C ATOM 345 C LYS A 34 3.838 7.606 -1.548 1.00 0.00 C ATOM 346 O LYS A 34 3.922 7.161 -2.692 1.00 0.00 O ATOM 347 CB LYS A 34 3.742 9.890 -0.553 1.00 0.00 C ATOM 348 CG LYS A 34 3.089 11.274 -0.628 1.00 0.00 C ATOM 349 CD LYS A 34 3.674 12.244 0.412 1.00 0.00 C ATOM 350 CE LYS A 34 5.203 12.194 0.568 1.00 0.00 C ATOM 351 NZ LYS A 34 5.921 12.463 -0.689 1.00 0.00 N ATOM 0 H LYS A 34 2.182 8.444 0.677 1.00 0.00 H new ATOM 0 HA LYS A 34 2.456 9.158 -2.138 1.00 0.00 H new ATOM 0 HB2 LYS A 34 3.901 9.629 0.493 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.725 9.936 -1.023 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.228 11.687 -1.627 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.015 11.177 -0.470 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.386 13.259 0.140 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.219 12.031 1.379 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.510 12.923 1.318 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.492 11.212 0.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.918 12.187 -0.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.489 11.915 -1.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.864 13.477 -0.911 1.00 0.00 H new ATOM 365 N GLY A 35 4.539 7.131 -0.515 1.00 0.00 N ATOM 366 CA GLY A 35 5.552 6.101 -0.610 1.00 0.00 C ATOM 367 C GLY A 35 5.004 4.694 -0.426 1.00 0.00 C ATOM 368 O GLY A 35 3.793 4.485 -0.349 1.00 0.00 O ATOM 0 H GLY A 35 4.405 7.470 0.438 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.038 6.169 -1.583 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.318 6.285 0.143 1.00 0.00 H new ATOM 372 N CYS A 36 5.951 3.752 -0.343 1.00 0.00 N ATOM 373 CA CYS A 36 5.788 2.324 -0.111 1.00 0.00 C ATOM 374 C CYS A 36 4.590 1.998 0.776 1.00 0.00 C ATOM 375 O CYS A 36 4.587 2.357 1.951 1.00 0.00 O ATOM 376 CB CYS A 36 7.080 1.832 0.536 1.00 0.00 C ATOM 377 SG CYS A 36 7.243 0.064 0.797 1.00 0.00 S ATOM 0 H CYS A 36 6.935 3.998 -0.447 1.00 0.00 H new ATOM 0 HA CYS A 36 5.594 1.825 -1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.915 2.161 -0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.185 2.327 1.501 1.00 0.00 H new ATOM 0 HG CYS A 36 8.004 -0.154 1.828 1.00 0.00 H new ATOM 382 N TRP A 37 3.580 1.318 0.221 1.00 0.00 N ATOM 383 CA TRP A 37 2.372 0.990 0.962 1.00 0.00 C ATOM 384 C TRP A 37 2.671 0.050 2.133 1.00 0.00 C ATOM 385 O TRP A 37 2.129 0.249 3.218 1.00 0.00 O ATOM 386 CB TRP A 37 1.311 0.392 0.025 1.00 0.00 C ATOM 387 CG TRP A 37 0.432 1.356 -0.722 1.00 0.00 C ATOM 388 CD1 TRP A 37 -0.078 2.505 -0.225 1.00 0.00 C ATOM 389 CD2 TRP A 37 -0.095 1.256 -2.082 1.00 0.00 C ATOM 390 NE1 TRP A 37 -0.889 3.112 -1.157 1.00 0.00 N ATOM 391 CE2 TRP A 37 -0.969 2.361 -2.311 1.00 0.00 C ATOM 392 CE3 TRP A 37 0.049 0.330 -3.137 1.00 0.00 C ATOM 393 CZ2 TRP A 37 -1.690 2.518 -3.505 1.00 0.00 C ATOM 394 CZ3 TRP A 37 -0.630 0.502 -4.357 1.00 0.00 C ATOM 395 CH2 TRP A 37 -1.536 1.564 -4.528 1.00 0.00 C ATOM 0 H TRP A 37 3.583 0.986 -0.743 1.00 0.00 H new ATOM 0 HA TRP A 37 1.974 1.913 1.383 1.00 0.00 H new ATOM 0 HB2 TRP A 37 1.821 -0.236 -0.706 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.669 -0.262 0.615 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.122 2.892 0.763 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -1.368 4.001 -1.013 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.693 -0.527 -3.005 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -2.354 3.360 -3.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.454 -0.188 -5.169 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -2.110 1.647 -5.439 1.00 0.00 H new ATOM 406 N LYS A 38 3.517 -0.967 1.924 1.00 0.00 N ATOM 407 CA LYS A 38 3.780 -1.974 2.938 1.00 0.00 C ATOM 408 C LYS A 38 4.724 -1.428 4.012 1.00 0.00 C ATOM 409 O LYS A 38 4.269 -1.134 5.116 1.00 0.00 O ATOM 410 CB LYS A 38 4.275 -3.263 2.271 1.00 0.00 C ATOM 411 CG LYS A 38 4.286 -4.455 3.242 1.00 0.00 C ATOM 412 CD LYS A 38 2.889 -5.093 3.341 1.00 0.00 C ATOM 413 CE LYS A 38 2.816 -6.209 4.391 1.00 0.00 C ATOM 414 NZ LYS A 38 2.748 -5.675 5.763 1.00 0.00 N ATOM 0 H LYS A 38 4.030 -1.107 1.053 1.00 0.00 H new ATOM 0 HA LYS A 38 2.858 -2.228 3.462 1.00 0.00 H new ATOM 0 HB2 LYS A 38 3.637 -3.497 1.419 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.281 -3.105 1.882 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.007 -5.199 2.903 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.610 -4.123 4.228 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.159 -4.321 3.587 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.610 -5.497 2.368 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.940 -6.829 4.200 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.690 -6.853 4.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.700 -6.463 6.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.596 -5.104 5.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.900 -5.081 5.863 1.00 0.00 H new ATOM 428 N CYS A 39 6.028 -1.306 3.715 1.00 0.00 N ATOM 429 CA CYS A 39 6.995 -0.887 4.735 1.00 0.00 C ATOM 430 C CYS A 39 6.756 0.556 5.212 1.00 0.00 C ATOM 431 O CYS A 39 6.919 0.823 6.400 1.00 0.00 O ATOM 432 CB CYS A 39 8.466 -1.129 4.364 1.00 0.00 C ATOM 433 SG CYS A 39 9.386 0.272 3.689 1.00 0.00 S ATOM 0 H CYS A 39 6.429 -1.488 2.795 1.00 0.00 H new ATOM 0 HA CYS A 39 6.803 -1.552 5.577 1.00 0.00 H new ATOM 0 HB2 CYS A 39 8.987 -1.478 5.256 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.502 -1.940 3.636 1.00 0.00 H new ATOM 0 HG CYS A 39 10.481 -0.155 3.134 1.00 0.00 H new ATOM 438 N GLY A 40 6.383 1.476 4.305 1.00 0.00 N ATOM 439 CA GLY A 40 6.060 2.864 4.635 1.00 0.00 C ATOM 440 C GLY A 40 6.946 3.885 3.910 1.00 0.00 C ATOM 441 O GLY A 40 6.438 4.866 3.370 1.00 0.00 O ATOM 0 H GLY A 40 6.298 1.267 3.310 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.017 3.056 4.384 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.160 3.007 5.711 1.00 0.00 H new ATOM 445 N LYS A 41 8.266 3.657 3.915 1.00 0.00 N ATOM 446 CA LYS A 41 9.287 4.563 3.386 1.00 0.00 C ATOM 447 C LYS A 41 9.025 4.999 1.943 1.00 0.00 C ATOM 448 O LYS A 41 8.716 4.173 1.090 1.00 0.00 O ATOM 449 CB LYS A 41 10.661 3.893 3.464 1.00 0.00 C ATOM 450 CG LYS A 41 11.158 3.768 4.908 1.00 0.00 C ATOM 451 CD LYS A 41 12.305 2.758 5.055 1.00 0.00 C ATOM 452 CE LYS A 41 13.534 3.065 4.189 1.00 0.00 C ATOM 453 NZ LYS A 41 14.122 4.380 4.498 1.00 0.00 N ATOM 0 H LYS A 41 8.665 2.802 4.303 1.00 0.00 H new ATOM 0 HA LYS A 41 9.253 5.461 4.003 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.607 2.903 3.012 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.379 4.470 2.882 1.00 0.00 H new ATOM 0 HG2 LYS A 41 11.492 4.744 5.259 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.329 3.466 5.548 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.611 2.724 6.100 1.00 0.00 H new ATOM 0 HD3 LYS A 41 11.934 1.765 4.799 1.00 0.00 H new ATOM 0 HE2 LYS A 41 14.285 2.289 4.340 1.00 0.00 H new ATOM 0 HE3 LYS A 41 13.251 3.034 3.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 14.959 4.535 3.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 13.421 5.126 4.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 14.402 4.409 5.499 1.00 0.00 H new ATOM 467 N GLU A 42 9.201 6.296 1.667 1.00 0.00 N ATOM 468 CA GLU A 42 9.054 6.855 0.330 1.00 0.00 C ATOM 469 C GLU A 42 10.376 6.810 -0.437 1.00 0.00 C ATOM 470 O GLU A 42 11.325 6.142 -0.022 1.00 0.00 O ATOM 471 CB GLU A 42 8.393 8.241 0.387 1.00 0.00 C ATOM 472 CG GLU A 42 9.267 9.349 0.982 1.00 0.00 C ATOM 473 CD GLU A 42 8.511 10.677 0.967 1.00 0.00 C ATOM 474 OE1 GLU A 42 8.392 11.255 -0.136 1.00 0.00 O ATOM 475 OE2 GLU A 42 8.036 11.080 2.049 1.00 0.00 O ATOM 0 H GLU A 42 9.451 6.987 2.374 1.00 0.00 H new ATOM 0 HA GLU A 42 8.372 6.232 -0.248 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.102 8.531 -0.623 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.477 8.167 0.973 1.00 0.00 H new ATOM 0 HG2 GLU A 42 9.548 9.093 2.004 1.00 0.00 H new ATOM 0 HG3 GLU A 42 10.191 9.441 0.411 1.00 0.00 H new ATOM 482 N GLY A 43 10.415 7.495 -1.584 1.00 0.00 N ATOM 483 CA GLY A 43 11.547 7.461 -2.500 1.00 0.00 C ATOM 484 C GLY A 43 11.531 6.179 -3.344 1.00 0.00 C ATOM 485 O GLY A 43 12.430 5.970 -4.156 1.00 0.00 O ATOM 0 H GLY A 43 9.652 8.093 -1.901 1.00 0.00 H new ATOM 0 HA2 GLY A 43 11.517 8.332 -3.154 1.00 0.00 H new ATOM 0 HA3 GLY A 43 12.478 7.518 -1.936 1.00 0.00 H new ATOM 489 N HIS A 44 10.510 5.330 -3.154 1.00 0.00 N ATOM 490 CA HIS A 44 10.283 4.073 -3.845 1.00 0.00 C ATOM 491 C HIS A 44 8.861 3.607 -3.511 1.00 0.00 C ATOM 492 O HIS A 44 8.246 4.144 -2.584 1.00 0.00 O ATOM 493 CB HIS A 44 11.318 3.026 -3.410 1.00 0.00 C ATOM 494 CG HIS A 44 11.190 2.632 -1.962 1.00 0.00 C ATOM 495 ND1 HIS A 44 11.966 3.180 -0.950 1.00 0.00 N ATOM 496 CD2 HIS A 44 10.365 1.729 -1.338 1.00 0.00 C ATOM 497 CE1 HIS A 44 11.589 2.593 0.199 1.00 0.00 C ATOM 498 NE2 HIS A 44 10.568 1.746 0.032 1.00 0.00 N ATOM 0 H HIS A 44 9.780 5.525 -2.468 1.00 0.00 H new ATOM 0 HA HIS A 44 10.390 4.206 -4.922 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.211 2.138 -4.033 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.319 3.419 -3.586 1.00 0.00 H new ATOM 0 HD2 HIS A 44 9.655 1.093 -1.846 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.059 2.784 1.152 1.00 0.00 H new ATOM 0 HE2 HIS A 44 10.056 1.231 0.749 1.00 0.00 H new ATOM 506 N GLN A 45 8.349 2.600 -4.227 1.00 0.00 N ATOM 507 CA GLN A 45 7.051 1.993 -3.943 1.00 0.00 C ATOM 508 C GLN A 45 7.239 0.561 -3.452 1.00 0.00 C ATOM 509 O GLN A 45 8.320 0.001 -3.567 1.00 0.00 O ATOM 510 CB GLN A 45 6.157 2.065 -5.186 1.00 0.00 C ATOM 511 CG GLN A 45 5.713 3.517 -5.398 1.00 0.00 C ATOM 512 CD GLN A 45 4.795 3.694 -6.603 1.00 0.00 C ATOM 513 OE1 GLN A 45 4.847 2.927 -7.562 1.00 0.00 O ATOM 514 NE2 GLN A 45 3.957 4.729 -6.560 1.00 0.00 N ATOM 0 H GLN A 45 8.829 2.183 -5.024 1.00 0.00 H new ATOM 0 HA GLN A 45 6.552 2.547 -3.148 1.00 0.00 H new ATOM 0 HB2 GLN A 45 6.699 1.705 -6.061 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.287 1.420 -5.062 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.199 3.867 -4.503 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.595 4.145 -5.526 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.945 5.342 -5.745 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.327 4.908 -7.342 1.00 0.00 H new ATOM 523 N MET A 46 6.186 -0.029 -2.883 1.00 0.00 N ATOM 524 CA MET A 46 6.168 -1.378 -2.331 1.00 0.00 C ATOM 525 C MET A 46 6.714 -2.404 -3.326 1.00 0.00 C ATOM 526 O MET A 46 7.465 -3.298 -2.941 1.00 0.00 O ATOM 527 CB MET A 46 4.751 -1.663 -1.827 1.00 0.00 C ATOM 528 CG MET A 46 4.549 -3.096 -1.333 1.00 0.00 C ATOM 529 SD MET A 46 4.226 -4.351 -2.605 1.00 0.00 S ATOM 530 CE MET A 46 2.524 -3.929 -3.055 1.00 0.00 C ATOM 0 H MET A 46 5.286 0.443 -2.792 1.00 0.00 H new ATOM 0 HA MET A 46 6.844 -1.461 -1.480 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.518 -0.973 -1.016 1.00 0.00 H new ATOM 0 HB3 MET A 46 4.042 -1.462 -2.630 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.438 -3.394 -0.777 1.00 0.00 H new ATOM 0 HG3 MET A 46 3.716 -3.101 -0.629 1.00 0.00 H new ATOM 0 HE1 MET A 46 2.124 -4.692 -3.723 1.00 0.00 H new ATOM 0 HE2 MET A 46 1.912 -3.878 -2.155 1.00 0.00 H new ATOM 0 HE3 MET A 46 2.510 -2.962 -3.558 1.00 0.00 H new ATOM 540 N LYS A 47 6.359 -2.239 -4.602 1.00 0.00 N ATOM 541 CA LYS A 47 6.860 -3.037 -5.715 1.00 0.00 C ATOM 542 C LYS A 47 8.398 -3.053 -5.744 1.00 0.00 C ATOM 543 O LYS A 47 9.010 -4.100 -5.940 1.00 0.00 O ATOM 544 CB LYS A 47 6.339 -2.472 -7.048 1.00 0.00 C ATOM 545 CG LYS A 47 4.854 -2.078 -7.086 1.00 0.00 C ATOM 546 CD LYS A 47 3.910 -3.228 -6.716 1.00 0.00 C ATOM 547 CE LYS A 47 2.450 -2.761 -6.710 1.00 0.00 C ATOM 548 NZ LYS A 47 2.000 -2.320 -8.043 1.00 0.00 N ATOM 0 H LYS A 47 5.694 -1.523 -4.895 1.00 0.00 H new ATOM 0 HA LYS A 47 6.502 -4.057 -5.577 1.00 0.00 H new ATOM 0 HB2 LYS A 47 6.933 -1.594 -7.303 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.516 -3.214 -7.827 1.00 0.00 H new ATOM 0 HG2 LYS A 47 4.688 -1.247 -6.400 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.606 -1.721 -8.086 1.00 0.00 H new ATOM 0 HD2 LYS A 47 4.031 -4.045 -7.427 1.00 0.00 H new ATOM 0 HD3 LYS A 47 4.175 -3.618 -5.733 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.812 -3.574 -6.364 1.00 0.00 H new ATOM 0 HE3 LYS A 47 2.335 -1.942 -6.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.973 -2.159 -8.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 2.485 -1.436 -8.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 2.224 -3.054 -8.745 1.00 0.00 H new ATOM 562 N ASP A 48 9.004 -1.874 -5.554 1.00 0.00 N ATOM 563 CA ASP A 48 10.433 -1.606 -5.642 1.00 0.00 C ATOM 564 C ASP A 48 11.179 -2.031 -4.372 1.00 0.00 C ATOM 565 O ASP A 48 12.239 -2.648 -4.453 1.00 0.00 O ATOM 566 CB ASP A 48 10.617 -0.095 -5.844 1.00 0.00 C ATOM 567 CG ASP A 48 9.798 0.487 -6.992 1.00 0.00 C ATOM 568 OD1 ASP A 48 9.754 -0.159 -8.060 1.00 0.00 O ATOM 569 OD2 ASP A 48 9.228 1.578 -6.770 1.00 0.00 O ATOM 0 H ASP A 48 8.472 -1.036 -5.321 1.00 0.00 H new ATOM 0 HA ASP A 48 10.844 -2.180 -6.473 1.00 0.00 H new ATOM 0 HB2 ASP A 48 10.346 0.419 -4.922 1.00 0.00 H new ATOM 0 HB3 ASP A 48 11.672 0.110 -6.025 1.00 0.00 H new ATOM 574 N CYS A 49 10.616 -1.640 -3.221 1.00 0.00 N ATOM 575 CA CYS A 49 11.094 -1.773 -1.846 1.00 0.00 C ATOM 576 C CYS A 49 12.116 -2.888 -1.634 1.00 0.00 C ATOM 577 O CYS A 49 11.851 -4.060 -1.895 1.00 0.00 O ATOM 578 CB CYS A 49 9.888 -1.994 -0.940 1.00 0.00 C ATOM 579 SG CYS A 49 10.165 -2.022 0.842 1.00 0.00 S ATOM 0 H CYS A 49 9.711 -1.170 -3.238 1.00 0.00 H new ATOM 0 HA CYS A 49 11.622 -0.851 -1.602 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.161 -1.210 -1.153 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.427 -2.941 -1.222 1.00 0.00 H new ATOM 0 HG CYS A 49 10.403 -0.815 1.263 1.00 0.00 H new ATOM 584 N THR A 50 13.277 -2.489 -1.119 1.00 0.00 N ATOM 585 CA THR A 50 14.415 -3.345 -0.813 1.00 0.00 C ATOM 586 C THR A 50 14.405 -3.775 0.658 1.00 0.00 C ATOM 587 O THR A 50 15.144 -4.680 1.040 1.00 0.00 O ATOM 588 CB THR A 50 15.710 -2.579 -1.130 1.00 0.00 C ATOM 589 OG1 THR A 50 15.851 -1.457 -0.277 1.00 0.00 O ATOM 590 CG2 THR A 50 15.754 -2.120 -2.591 1.00 0.00 C ATOM 0 H THR A 50 13.456 -1.510 -0.894 1.00 0.00 H new ATOM 0 HA THR A 50 14.354 -4.247 -1.422 1.00 0.00 H new ATOM 0 HB THR A 50 16.538 -3.267 -0.962 1.00 0.00 H new ATOM 0 HG1 THR A 50 14.993 -1.264 0.155 1.00 0.00 H new ATOM 0 HG21 THR A 50 16.684 -1.583 -2.776 1.00 0.00 H new ATOM 0 HG22 THR A 50 15.700 -2.989 -3.247 1.00 0.00 H new ATOM 0 HG23 THR A 50 14.909 -1.462 -2.791 1.00 0.00 H new ATOM 598 N GLU A 51 13.575 -3.120 1.478 1.00 0.00 N ATOM 599 CA GLU A 51 13.510 -3.312 2.916 1.00 0.00 C ATOM 600 C GLU A 51 12.866 -4.656 3.218 1.00 0.00 C ATOM 601 O GLU A 51 13.455 -5.513 3.871 1.00 0.00 O ATOM 602 CB GLU A 51 12.696 -2.169 3.533 1.00 0.00 C ATOM 603 CG GLU A 51 13.287 -0.790 3.216 1.00 0.00 C ATOM 604 CD GLU A 51 12.772 -0.225 1.907 1.00 0.00 C ATOM 605 OE1 GLU A 51 11.635 0.278 1.961 1.00 0.00 O ATOM 606 OE2 GLU A 51 13.476 -0.327 0.877 1.00 0.00 O ATOM 0 H GLU A 51 12.913 -2.422 1.140 1.00 0.00 H new ATOM 0 HA GLU A 51 14.512 -3.305 3.345 1.00 0.00 H new ATOM 0 HB2 GLU A 51 11.672 -2.216 3.163 1.00 0.00 H new ATOM 0 HB3 GLU A 51 12.651 -2.302 4.614 1.00 0.00 H new ATOM 0 HG2 GLU A 51 13.047 -0.100 4.025 1.00 0.00 H new ATOM 0 HG3 GLU A 51 14.374 -0.865 3.173 1.00 0.00 H new