USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 303 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 5 ASN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 7 LYS NZ :NH3+ 138:sc= -1.32 (180deg=-3.65!) USER MOD Single : A 9 LYS NZ :NH3+ -166:sc= -0.0328 (180deg=-0.278) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.156 K(o=0.16,f=-4!) USER MOD Single : A 19 LYS NZ :NH3+ 177:sc=-0.000336 (180deg=-0.0233) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 173:sc= 0 (180deg=-0.0226) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 173:sc= -0.2 (180deg=-0.327) USER MOD Single : A 30 ASN : amide:sc= -0.115 K(o=-0.11,f=-1.4) USER MOD Single : A 32 LYS NZ :NH3+ -162:sc= -0.0581 (180deg=-0.468) USER MOD Single : A 34 HIS :FLIP no HD1:sc= -0.381 F(o=-1.5,f=-0.38) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 4.698 -7.173 2.075 1.00 0.00 N ATOM 11 CA VAL A 2 3.997 -7.784 0.945 1.00 0.00 C ATOM 12 C VAL A 2 4.114 -6.830 -0.225 1.00 0.00 C ATOM 13 O VAL A 2 3.481 -5.787 -0.182 1.00 0.00 O ATOM 14 CB VAL A 2 2.518 -8.069 1.332 1.00 0.00 C ATOM 15 CG1 VAL A 2 1.713 -8.594 0.110 1.00 0.00 C ATOM 16 CG2 VAL A 2 2.463 -9.106 2.490 1.00 0.00 C ATOM 0 HA VAL A 2 4.435 -8.743 0.669 1.00 0.00 H new ATOM 0 HB VAL A 2 2.065 -7.134 1.663 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.682 -8.785 0.408 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.728 -7.847 -0.684 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.163 -9.518 -0.252 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.424 -9.300 2.755 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.935 -10.035 2.170 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.991 -8.711 3.358 1.00 0.00 H new ATOM 26 N ILE A 3 4.916 -7.158 -1.267 1.00 0.00 N ATOM 27 CA ILE A 3 5.047 -6.256 -2.410 1.00 0.00 C ATOM 28 C ILE A 3 3.829 -6.484 -3.278 1.00 0.00 C ATOM 29 O ILE A 3 3.426 -7.630 -3.390 1.00 0.00 O ATOM 30 CB ILE A 3 6.329 -6.541 -3.255 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.610 -6.363 -2.382 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.371 -5.634 -4.522 1.00 0.00 C ATOM 33 CD1 ILE A 3 8.892 -6.973 -3.011 1.00 0.00 C ATOM 0 H ILE A 3 5.462 -8.017 -1.330 1.00 0.00 H new ATOM 0 HA ILE A 3 5.127 -5.230 -2.050 1.00 0.00 H new ATOM 0 HB ILE A 3 6.297 -7.576 -3.594 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.774 -5.300 -2.208 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.441 -6.823 -1.409 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.273 -5.850 -5.095 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.494 -5.830 -5.139 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.376 -4.587 -4.220 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.738 -6.808 -2.344 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.750 -8.043 -3.160 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.088 -6.496 -3.971 1.00 0.00 H new ATOM 45 N ILE A 4 3.261 -5.431 -3.908 1.00 0.00 N ATOM 46 CA ILE A 4 2.236 -5.614 -4.934 1.00 0.00 C ATOM 47 C ILE A 4 2.674 -4.751 -6.099 1.00 0.00 C ATOM 48 O ILE A 4 3.017 -3.600 -5.862 1.00 0.00 O ATOM 49 CB ILE A 4 0.791 -5.337 -4.419 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.575 -3.844 -4.030 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.484 -6.278 -3.225 1.00 0.00 C ATOM 52 CD1 ILE A 4 -0.858 -3.532 -3.517 1.00 0.00 C ATOM 0 H ILE A 4 3.499 -4.457 -3.719 1.00 0.00 H new ATOM 0 HA ILE A 4 2.160 -6.655 -5.248 1.00 0.00 H new ATOM 0 HB ILE A 4 0.095 -5.542 -5.232 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.295 -3.571 -3.258 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.785 -3.218 -4.897 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.526 -6.087 -2.862 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.563 -7.315 -3.550 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.199 -6.093 -2.423 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.932 -2.474 -3.266 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.583 -3.772 -4.295 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.065 -4.131 -2.630 1.00 0.00 H new ATOM 64 N ASN A 5 2.715 -5.291 -7.344 1.00 0.00 N ATOM 65 CA ASN A 5 3.317 -4.555 -8.451 1.00 0.00 C ATOM 66 C ASN A 5 2.210 -3.815 -9.160 1.00 0.00 C ATOM 67 O ASN A 5 1.766 -4.287 -10.194 1.00 0.00 O ATOM 68 CB ASN A 5 4.068 -5.553 -9.375 1.00 0.00 C ATOM 69 CG ASN A 5 5.068 -6.341 -8.559 1.00 0.00 C ATOM 70 OD1 ASN A 5 4.718 -7.407 -8.076 1.00 0.00 O ATOM 71 ND2 ASN A 5 6.313 -5.850 -8.375 1.00 0.00 N ATOM 0 H ASN A 5 2.345 -6.210 -7.588 1.00 0.00 H new ATOM 0 HA ASN A 5 4.053 -3.826 -8.111 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.358 -6.229 -9.851 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.578 -5.013 -10.173 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.990 -6.373 -7.820 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.576 -4.957 -8.791 1.00 0.00 H new ATOM 78 N VAL A 6 1.748 -2.668 -8.601 1.00 0.00 N ATOM 79 CA VAL A 6 0.563 -1.991 -9.131 1.00 0.00 C ATOM 80 C VAL A 6 0.852 -0.536 -9.439 1.00 0.00 C ATOM 81 O VAL A 6 1.412 0.129 -8.583 1.00 0.00 O ATOM 82 CB VAL A 6 -0.581 -2.098 -8.080 1.00 0.00 C ATOM 83 CG1 VAL A 6 -1.870 -1.383 -8.574 1.00 0.00 C ATOM 84 CG2 VAL A 6 -0.884 -3.587 -7.751 1.00 0.00 C ATOM 0 H VAL A 6 2.177 -2.208 -7.798 1.00 0.00 H new ATOM 0 HA VAL A 6 0.266 -2.471 -10.063 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.244 -1.599 -7.171 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.650 -1.476 -7.818 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.657 -0.328 -8.748 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.208 -1.843 -9.502 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.686 -3.641 -7.015 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.190 -4.105 -8.660 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.011 -4.060 -7.347 1.00 0.00 H new ATOM 94 N LYS A 7 0.470 -0.016 -10.633 1.00 0.00 N ATOM 95 CA LYS A 7 0.706 1.395 -10.948 1.00 0.00 C ATOM 96 C LYS A 7 -0.003 2.256 -9.916 1.00 0.00 C ATOM 97 O LYS A 7 -1.192 2.471 -10.077 1.00 0.00 O ATOM 98 CB LYS A 7 0.299 1.737 -12.420 1.00 0.00 C ATOM 99 CG LYS A 7 -1.222 1.634 -12.750 1.00 0.00 C ATOM 100 CD LYS A 7 -1.527 1.525 -14.272 1.00 0.00 C ATOM 101 CE LYS A 7 -1.079 2.774 -15.080 1.00 0.00 C ATOM 102 NZ LYS A 7 0.392 2.880 -15.153 1.00 0.00 N ATOM 0 H LYS A 7 0.008 -0.548 -11.371 1.00 0.00 H new ATOM 0 HA LYS A 7 1.773 1.609 -10.892 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.631 2.751 -12.641 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.842 1.071 -13.090 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.636 0.763 -12.242 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.732 2.510 -12.348 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.028 0.643 -14.673 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.598 1.376 -14.411 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.490 2.722 -16.088 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.486 3.672 -14.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.673 3.159 -16.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.723 3.596 -14.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.818 1.960 -14.921 1.00 0.00 H new ATOM 116 N CYS A 8 0.660 2.765 -8.848 1.00 0.00 N ATOM 117 CA CYS A 8 -0.055 3.609 -7.884 1.00 0.00 C ATOM 118 C CYS A 8 0.021 5.030 -8.351 1.00 0.00 C ATOM 119 O CYS A 8 0.821 5.309 -9.233 1.00 0.00 O ATOM 120 CB CYS A 8 0.531 3.601 -6.445 1.00 0.00 C ATOM 121 SG CYS A 8 2.031 4.618 -6.165 1.00 0.00 S ATOM 0 H CYS A 8 1.647 2.610 -8.645 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.065 3.202 -7.837 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.245 3.942 -5.759 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.763 2.570 -6.177 1.00 0.00 H new ATOM 126 N LYS A 9 -0.769 5.926 -7.715 1.00 0.00 N ATOM 127 CA LYS A 9 -0.535 7.359 -7.849 1.00 0.00 C ATOM 128 C LYS A 9 -0.350 7.927 -6.462 1.00 0.00 C ATOM 129 O LYS A 9 0.659 8.584 -6.230 1.00 0.00 O ATOM 130 CB LYS A 9 -1.688 8.006 -8.669 1.00 0.00 C ATOM 131 CG LYS A 9 -1.303 9.330 -9.402 1.00 0.00 C ATOM 132 CD LYS A 9 -1.122 10.539 -8.447 1.00 0.00 C ATOM 133 CE LYS A 9 -0.675 11.818 -9.201 1.00 0.00 C ATOM 134 NZ LYS A 9 0.628 11.610 -9.865 1.00 0.00 N ATOM 0 H LYS A 9 -1.557 5.676 -7.117 1.00 0.00 H new ATOM 0 HA LYS A 9 0.372 7.581 -8.412 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.038 7.286 -9.408 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.524 8.207 -7.999 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.377 9.173 -9.955 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.075 9.568 -10.134 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.061 10.734 -7.928 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.383 10.291 -7.685 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.426 12.089 -9.943 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.602 12.651 -8.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.019 12.528 -10.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.285 11.149 -9.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.499 11.006 -10.702 1.00 0.00 H new ATOM 148 N ILE A 10 -1.312 7.689 -5.520 1.00 0.00 N ATOM 149 CA ILE A 10 -1.242 8.240 -4.163 1.00 0.00 C ATOM 150 C ILE A 10 -1.161 7.189 -3.043 1.00 0.00 C ATOM 151 O ILE A 10 -1.743 6.105 -3.065 1.00 0.00 O ATOM 152 CB ILE A 10 -2.385 9.289 -3.915 1.00 0.00 C ATOM 153 CG1 ILE A 10 -3.759 8.791 -4.458 1.00 0.00 C ATOM 154 CG2 ILE A 10 -2.008 10.689 -4.513 1.00 0.00 C ATOM 155 CD1 ILE A 10 -5.002 9.528 -3.884 1.00 0.00 C ATOM 0 H ILE A 10 -2.139 7.117 -5.693 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.285 8.759 -4.111 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.490 9.404 -2.836 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.763 8.896 -5.543 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.854 7.727 -4.240 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.818 11.394 -4.326 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.095 11.052 -4.042 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.849 10.595 -5.587 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.908 9.110 -4.323 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.032 9.403 -2.802 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.939 10.589 -4.125 1.00 0.00 H new ATOM 167 N SER A 11 -0.390 7.550 -1.993 1.00 0.00 N ATOM 168 CA SER A 11 -0.174 6.640 -0.872 1.00 0.00 C ATOM 169 C SER A 11 -1.508 6.302 -0.265 1.00 0.00 C ATOM 170 O SER A 11 -1.664 5.169 0.159 1.00 0.00 O ATOM 171 CB SER A 11 0.741 7.267 0.215 1.00 0.00 C ATOM 172 OG SER A 11 1.949 7.777 -0.373 1.00 0.00 O ATOM 0 H SER A 11 0.081 8.451 -1.908 1.00 0.00 H new ATOM 0 HA SER A 11 0.323 5.745 -1.246 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.211 8.071 0.725 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.985 6.518 0.969 1.00 0.00 H new ATOM 0 HG SER A 11 2.513 8.170 0.326 1.00 0.00 H new ATOM 178 N ARG A 12 -2.490 7.229 -0.216 1.00 0.00 N ATOM 179 CA ARG A 12 -3.791 6.870 0.351 1.00 0.00 C ATOM 180 C ARG A 12 -4.477 5.800 -0.479 1.00 0.00 C ATOM 181 O ARG A 12 -5.087 4.924 0.112 1.00 0.00 O ATOM 182 CB ARG A 12 -4.728 8.110 0.426 1.00 0.00 C ATOM 183 CG ARG A 12 -5.990 7.872 1.318 1.00 0.00 C ATOM 184 CD ARG A 12 -7.300 8.329 0.615 1.00 0.00 C ATOM 185 NE ARG A 12 -7.585 7.507 -0.562 1.00 0.00 N ATOM 186 CZ ARG A 12 -8.583 7.727 -1.382 1.00 0.00 C ATOM 187 NH1 ARG A 12 -9.450 8.700 -1.248 1.00 0.00 N ATOM 188 NH2 ARG A 12 -8.682 6.893 -2.384 1.00 0.00 N ATOM 0 H ARG A 12 -2.407 8.190 -0.549 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.604 6.488 1.355 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.167 8.958 0.819 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.048 8.378 -0.581 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.063 6.813 1.566 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.876 8.413 2.258 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.133 8.266 1.316 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.211 9.374 0.319 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.970 6.716 -0.755 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.372 9.348 -0.464 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.203 8.810 -1.928 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.007 6.135 -2.485 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.434 7.000 -3.065 1.00 0.00 H new ATOM 202 N GLN A 13 -4.422 5.819 -1.832 1.00 0.00 N ATOM 203 CA GLN A 13 -5.194 4.836 -2.600 1.00 0.00 C ATOM 204 C GLN A 13 -4.644 3.444 -2.412 1.00 0.00 C ATOM 205 O GLN A 13 -5.432 2.522 -2.562 1.00 0.00 O ATOM 206 CB GLN A 13 -5.397 5.098 -4.121 1.00 0.00 C ATOM 207 CG GLN A 13 -4.184 4.670 -4.996 1.00 0.00 C ATOM 208 CD GLN A 13 -4.388 5.045 -6.442 1.00 0.00 C ATOM 209 OE1 GLN A 13 -3.733 5.972 -6.896 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.274 4.353 -7.187 1.00 0.00 N ATOM 0 H GLN A 13 -3.874 6.477 -2.387 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.189 4.946 -2.170 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.284 4.562 -4.458 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.589 6.160 -4.275 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.277 5.144 -4.620 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.037 3.593 -4.915 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.801 3.586 -6.770 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.417 4.597 -8.167 1.00 0.00 H new ATOM 219 N CYS A 14 -3.337 3.260 -2.102 1.00 0.00 N ATOM 220 CA CYS A 14 -2.906 1.917 -1.669 1.00 0.00 C ATOM 221 C CYS A 14 -3.103 1.662 -0.183 1.00 0.00 C ATOM 222 O CYS A 14 -3.083 0.513 0.231 1.00 0.00 O ATOM 223 CB CYS A 14 -1.427 1.642 -1.992 1.00 0.00 C ATOM 224 SG CYS A 14 -1.160 1.626 -3.782 1.00 0.00 S ATOM 0 H CYS A 14 -2.609 3.974 -2.140 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.550 1.244 -2.235 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.800 2.406 -1.532 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.128 0.685 -1.565 1.00 0.00 H new ATOM 229 N LEU A 15 -3.281 2.705 0.660 1.00 0.00 N ATOM 230 CA LEU A 15 -3.495 2.501 2.085 1.00 0.00 C ATOM 231 C LEU A 15 -4.825 1.807 2.263 1.00 0.00 C ATOM 232 O LEU A 15 -4.856 0.857 3.027 1.00 0.00 O ATOM 233 CB LEU A 15 -3.446 3.865 2.832 1.00 0.00 C ATOM 234 CG LEU A 15 -3.844 3.830 4.330 1.00 0.00 C ATOM 235 CD1 LEU A 15 -2.968 2.854 5.164 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.759 5.259 4.934 1.00 0.00 C ATOM 0 H LEU A 15 -3.278 3.682 0.368 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.710 1.877 2.512 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.435 4.264 2.754 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.105 4.564 2.317 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.869 3.462 4.378 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.293 2.872 6.204 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.072 1.844 4.769 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.924 3.161 5.105 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.040 5.226 5.987 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.739 5.633 4.842 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.438 5.922 4.398 1.00 0.00 H new ATOM 248 N GLU A 16 -5.931 2.222 1.598 1.00 0.00 N ATOM 249 CA GLU A 16 -7.205 1.522 1.820 1.00 0.00 C ATOM 250 C GLU A 16 -7.058 0.013 1.675 1.00 0.00 C ATOM 251 O GLU A 16 -7.324 -0.657 2.661 1.00 0.00 O ATOM 252 CB GLU A 16 -8.428 2.026 0.994 1.00 0.00 C ATOM 253 CG GLU A 16 -9.008 3.385 1.484 1.00 0.00 C ATOM 254 CD GLU A 16 -7.998 4.501 1.417 1.00 0.00 C ATOM 255 OE1 GLU A 16 -7.683 4.948 0.282 1.00 0.00 O ATOM 256 OE2 GLU A 16 -7.514 4.937 2.498 1.00 0.00 O ATOM 0 H GLU A 16 -5.964 2.998 0.937 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.443 1.777 2.853 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.132 2.125 -0.050 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.214 1.272 1.032 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.875 3.647 0.877 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.359 3.278 2.510 1.00 0.00 H new ATOM 263 N PRO A 17 -6.659 -0.622 0.544 1.00 0.00 N ATOM 264 CA PRO A 17 -6.612 -2.080 0.511 1.00 0.00 C ATOM 265 C PRO A 17 -5.579 -2.638 1.465 1.00 0.00 C ATOM 266 O PRO A 17 -5.771 -3.756 1.919 1.00 0.00 O ATOM 267 CB PRO A 17 -6.276 -2.336 -0.980 1.00 0.00 C ATOM 268 CG PRO A 17 -5.533 -1.054 -1.417 1.00 0.00 C ATOM 269 CD PRO A 17 -6.297 0.074 -0.679 1.00 0.00 C ATOM 0 HA PRO A 17 -7.529 -2.571 0.837 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.652 -3.221 -1.103 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.178 -2.497 -1.571 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.482 -1.081 -1.130 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.565 -0.920 -2.498 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.672 0.947 -0.492 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.169 0.419 -1.235 1.00 0.00 H new ATOM 277 N CYS A 18 -4.493 -1.911 1.819 1.00 0.00 N ATOM 278 CA CYS A 18 -3.585 -2.451 2.829 1.00 0.00 C ATOM 279 C CYS A 18 -4.361 -2.644 4.128 1.00 0.00 C ATOM 280 O CYS A 18 -4.195 -3.637 4.825 1.00 0.00 O ATOM 281 CB CYS A 18 -2.350 -1.537 3.074 1.00 0.00 C ATOM 282 SG CYS A 18 -1.278 -1.179 1.634 1.00 0.00 S ATOM 0 H CYS A 18 -4.242 -0.999 1.438 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.200 -3.403 2.464 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.706 -0.588 3.475 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.735 -1.999 3.847 1.00 0.00 H new ATOM 287 N LYS A 19 -5.246 -1.695 4.505 1.00 0.00 N ATOM 288 CA LYS A 19 -6.012 -1.859 5.740 1.00 0.00 C ATOM 289 C LYS A 19 -6.967 -3.022 5.568 1.00 0.00 C ATOM 290 O LYS A 19 -7.067 -3.838 6.471 1.00 0.00 O ATOM 291 CB LYS A 19 -6.793 -0.576 6.146 1.00 0.00 C ATOM 292 CG LYS A 19 -5.836 0.608 6.465 1.00 0.00 C ATOM 293 CD LYS A 19 -6.578 1.930 6.815 1.00 0.00 C ATOM 294 CE LYS A 19 -7.418 1.868 8.122 1.00 0.00 C ATOM 295 NZ LYS A 19 -6.621 1.474 9.302 1.00 0.00 N ATOM 0 H LYS A 19 -5.437 -0.838 3.986 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.307 -2.055 6.548 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.467 -0.291 5.339 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.412 -0.788 7.018 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.193 0.330 7.300 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.187 0.781 5.607 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.844 2.731 6.907 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.236 2.193 5.987 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.869 2.843 8.304 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.235 1.159 7.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.222 1.499 10.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.253 0.511 9.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.826 2.134 9.421 1.00 0.00 H new ATOM 309 N LYS A 20 -7.670 -3.110 4.413 1.00 0.00 N ATOM 310 CA LYS A 20 -8.617 -4.205 4.188 1.00 0.00 C ATOM 311 C LYS A 20 -7.993 -5.537 4.545 1.00 0.00 C ATOM 312 O LYS A 20 -8.599 -6.294 5.287 1.00 0.00 O ATOM 313 CB LYS A 20 -9.064 -4.250 2.698 1.00 0.00 C ATOM 314 CG LYS A 20 -10.111 -5.352 2.378 1.00 0.00 C ATOM 315 CD LYS A 20 -10.346 -5.440 0.842 1.00 0.00 C ATOM 316 CE LYS A 20 -11.379 -6.529 0.441 1.00 0.00 C ATOM 317 NZ LYS A 20 -12.760 -6.183 0.833 1.00 0.00 N ATOM 0 H LYS A 20 -7.595 -2.446 3.643 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.483 -4.024 4.825 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.480 -3.280 2.426 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.186 -4.407 2.072 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.764 -6.314 2.756 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.050 -5.130 2.885 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.689 -4.472 0.478 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.397 -5.649 0.347 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.340 -6.680 -0.638 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.101 -7.475 0.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.405 -6.945 0.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.809 -6.065 1.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.040 -5.295 0.370 1.00 0.00 H new ATOM 331 N ALA A 21 -6.785 -5.844 4.018 1.00 0.00 N ATOM 332 CA ALA A 21 -6.186 -7.151 4.285 1.00 0.00 C ATOM 333 C ALA A 21 -5.911 -7.297 5.765 1.00 0.00 C ATOM 334 O ALA A 21 -6.320 -8.286 6.352 1.00 0.00 O ATOM 335 CB ALA A 21 -4.868 -7.346 3.487 1.00 0.00 C ATOM 0 H ALA A 21 -6.231 -5.223 3.428 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.893 -7.916 3.964 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.450 -8.328 3.709 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.075 -7.273 2.419 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.153 -6.574 3.772 1.00 0.00 H new ATOM 341 N GLY A 22 -5.215 -6.305 6.365 1.00 0.00 N ATOM 342 CA GLY A 22 -4.890 -6.346 7.794 1.00 0.00 C ATOM 343 C GLY A 22 -3.469 -5.877 8.017 1.00 0.00 C ATOM 344 O GLY A 22 -2.654 -6.621 8.548 1.00 0.00 O ATOM 0 H GLY A 22 -4.873 -5.476 5.879 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.582 -5.714 8.351 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.010 -7.361 8.173 1.00 0.00 H new ATOM 348 N MET A 23 -3.168 -4.628 7.584 1.00 0.00 N ATOM 349 CA MET A 23 -1.796 -4.136 7.610 1.00 0.00 C ATOM 350 C MET A 23 -1.710 -2.940 8.520 1.00 0.00 C ATOM 351 O MET A 23 -2.605 -2.111 8.462 1.00 0.00 O ATOM 352 CB MET A 23 -1.395 -3.767 6.158 1.00 0.00 C ATOM 353 CG MET A 23 -1.622 -4.943 5.159 1.00 0.00 C ATOM 354 SD MET A 23 -0.101 -5.787 4.623 1.00 0.00 S ATOM 355 CE MET A 23 -0.858 -6.977 3.474 1.00 0.00 C ATOM 0 H MET A 23 -3.853 -3.965 7.222 1.00 0.00 H new ATOM 0 HA MET A 23 -1.113 -4.895 7.992 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.973 -2.902 5.833 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.345 -3.475 6.138 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.283 -5.674 5.624 1.00 0.00 H new ATOM 0 HG3 MET A 23 -2.139 -4.560 4.279 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.075 -7.515 2.939 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.468 -7.686 4.034 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.485 -6.444 2.759 1.00 0.00 H new ATOM 365 N ARG A 24 -0.654 -2.835 9.361 1.00 0.00 N ATOM 366 CA ARG A 24 -0.558 -1.682 10.246 1.00 0.00 C ATOM 367 C ARG A 24 -0.119 -0.493 9.424 1.00 0.00 C ATOM 368 O ARG A 24 -0.533 0.594 9.799 1.00 0.00 O ATOM 369 CB ARG A 24 0.393 -1.945 11.450 1.00 0.00 C ATOM 370 CG ARG A 24 0.493 -0.767 12.468 1.00 0.00 C ATOM 371 CD ARG A 24 -0.745 -0.643 13.404 1.00 0.00 C ATOM 372 NE ARG A 24 -0.799 -1.751 14.361 1.00 0.00 N ATOM 373 CZ ARG A 24 -1.876 -2.122 15.014 1.00 0.00 C ATOM 374 NH1 ARG A 24 -3.042 -1.528 14.949 1.00 0.00 N ATOM 375 NH2 ARG A 24 -1.725 -3.169 15.782 1.00 0.00 N ATOM 0 H ARG A 24 0.107 -3.511 9.436 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.534 -1.480 10.688 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.052 -2.836 11.978 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.390 -2.163 11.068 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.387 -0.900 13.078 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.618 0.166 11.919 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.704 0.304 13.942 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.656 -0.631 12.806 1.00 0.00 H new ATOM 0 HE ARG A 24 0.061 -2.271 14.532 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.164 -0.708 14.355 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.828 -1.886 15.493 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.818 -3.633 15.839 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -2.514 -3.522 16.324 1.00 0.00 H new ATOM 389 N PHE A 25 0.683 -0.639 8.330 1.00 0.00 N ATOM 390 CA PHE A 25 1.126 0.565 7.607 1.00 0.00 C ATOM 391 C PHE A 25 0.931 0.461 6.111 1.00 0.00 C ATOM 392 O PHE A 25 0.700 -0.635 5.623 1.00 0.00 O ATOM 393 CB PHE A 25 2.592 0.940 7.955 1.00 0.00 C ATOM 394 CG PHE A 25 2.845 0.806 9.462 1.00 0.00 C ATOM 395 CD1 PHE A 25 2.635 1.893 10.318 1.00 0.00 C ATOM 396 CD2 PHE A 25 3.299 -0.406 9.994 1.00 0.00 C ATOM 397 CE1 PHE A 25 2.963 1.797 11.672 1.00 0.00 C ATOM 398 CE2 PHE A 25 3.626 -0.507 11.348 1.00 0.00 C ATOM 399 CZ PHE A 25 3.480 0.602 12.185 1.00 0.00 C ATOM 0 H PHE A 25 1.014 -1.528 7.955 1.00 0.00 H new ATOM 0 HA PHE A 25 0.481 1.374 7.951 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.277 0.293 7.408 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.796 1.962 7.637 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.217 2.810 9.930 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.397 -1.270 9.353 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.818 2.646 12.324 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.991 -1.441 11.748 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.765 0.537 13.225 1.00 0.00 H new ATOM 409 N GLY A 26 1.016 1.609 5.389 1.00 0.00 N ATOM 410 CA GLY A 26 0.790 1.630 3.945 1.00 0.00 C ATOM 411 C GLY A 26 1.784 2.562 3.291 1.00 0.00 C ATOM 412 O GLY A 26 1.810 3.719 3.681 1.00 0.00 O ATOM 0 H GLY A 26 1.239 2.519 5.793 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.894 0.625 3.536 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.227 1.958 3.730 1.00 0.00 H new ATOM 416 N LYS A 27 2.603 2.092 2.318 1.00 0.00 N ATOM 417 CA LYS A 27 3.600 2.954 1.675 1.00 0.00 C ATOM 418 C LYS A 27 3.486 2.766 0.176 1.00 0.00 C ATOM 419 O LYS A 27 3.459 1.609 -0.213 1.00 0.00 O ATOM 420 CB LYS A 27 5.018 2.503 2.137 1.00 0.00 C ATOM 421 CG LYS A 27 5.340 2.873 3.614 1.00 0.00 C ATOM 422 CD LYS A 27 5.689 4.372 3.863 1.00 0.00 C ATOM 423 CE LYS A 27 7.047 4.807 3.241 1.00 0.00 C ATOM 424 NZ LYS A 27 7.368 6.203 3.606 1.00 0.00 N ATOM 0 H LYS A 27 2.587 1.133 1.972 1.00 0.00 H new ATOM 0 HA LYS A 27 3.438 3.999 1.940 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.104 1.423 2.015 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.765 2.958 1.486 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.483 2.609 4.233 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.177 2.261 3.951 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.894 4.995 3.452 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.715 4.557 4.937 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.840 4.144 3.588 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.003 4.711 2.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.278 6.473 3.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.621 6.835 3.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.432 6.285 4.641 1.00 0.00 H new ATOM 438 N CYS A 28 3.437 3.836 -0.667 1.00 0.00 N ATOM 439 CA CYS A 28 3.632 3.669 -2.111 1.00 0.00 C ATOM 440 C CYS A 28 4.949 4.332 -2.432 1.00 0.00 C ATOM 441 O CYS A 28 5.202 5.383 -1.866 1.00 0.00 O ATOM 442 CB CYS A 28 2.598 4.253 -3.121 1.00 0.00 C ATOM 443 SG CYS A 28 3.060 3.567 -4.766 1.00 0.00 S ATOM 0 H CYS A 28 3.267 4.796 -0.368 1.00 0.00 H new ATOM 0 HA CYS A 28 3.543 2.592 -2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.582 3.967 -2.850 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.631 5.342 -3.128 1.00 0.00 H new ATOM 448 N MET A 29 5.759 3.743 -3.342 1.00 0.00 N ATOM 449 CA MET A 29 6.935 4.423 -3.861 1.00 0.00 C ATOM 450 C MET A 29 6.609 4.677 -5.314 1.00 0.00 C ATOM 451 O MET A 29 6.254 3.707 -5.964 1.00 0.00 O ATOM 452 CB MET A 29 8.184 3.520 -3.728 1.00 0.00 C ATOM 453 CG MET A 29 8.658 3.374 -2.254 1.00 0.00 C ATOM 454 SD MET A 29 10.080 4.454 -1.853 1.00 0.00 S ATOM 455 CE MET A 29 9.471 6.149 -2.113 1.00 0.00 C ATOM 0 H MET A 29 5.609 2.807 -3.720 1.00 0.00 H new ATOM 0 HA MET A 29 7.161 5.342 -3.321 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.960 2.533 -4.134 1.00 0.00 H new ATOM 0 HB3 MET A 29 8.994 3.935 -4.328 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.829 3.610 -1.586 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.933 2.336 -2.067 1.00 0.00 H new ATOM 0 HE1 MET A 29 10.223 6.862 -1.775 1.00 0.00 H new ATOM 0 HE2 MET A 29 9.273 6.306 -3.173 1.00 0.00 H new ATOM 0 HE3 MET A 29 8.552 6.296 -1.546 1.00 0.00 H new ATOM 465 N ASN A 30 6.710 5.943 -5.791 1.00 0.00 N ATOM 466 CA ASN A 30 6.229 6.311 -7.122 1.00 0.00 C ATOM 467 C ASN A 30 6.420 5.192 -8.120 1.00 0.00 C ATOM 468 O ASN A 30 7.469 5.124 -8.740 1.00 0.00 O ATOM 469 CB ASN A 30 6.959 7.593 -7.610 1.00 0.00 C ATOM 470 CG ASN A 30 6.529 8.000 -9.001 1.00 0.00 C ATOM 471 OD1 ASN A 30 5.446 7.626 -9.423 1.00 0.00 O ATOM 472 ND2 ASN A 30 7.352 8.775 -9.745 1.00 0.00 N ATOM 0 H ASN A 30 7.121 6.715 -5.266 1.00 0.00 H new ATOM 0 HA ASN A 30 5.159 6.504 -7.048 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.759 8.409 -6.916 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.036 7.422 -7.600 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.073 9.061 -10.683 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.251 9.073 -9.367 1.00 0.00 H new ATOM 479 N GLY A 31 5.409 4.304 -8.275 1.00 0.00 N ATOM 480 CA GLY A 31 5.544 3.178 -9.188 1.00 0.00 C ATOM 481 C GLY A 31 4.770 2.000 -8.648 1.00 0.00 C ATOM 482 O GLY A 31 3.727 1.691 -9.204 1.00 0.00 O ATOM 0 H GLY A 31 4.516 4.355 -7.785 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.172 3.450 -10.176 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.595 2.914 -9.305 1.00 0.00 H new ATOM 486 N LYS A 32 5.264 1.347 -7.566 1.00 0.00 N ATOM 487 CA LYS A 32 4.619 0.136 -7.052 1.00 0.00 C ATOM 488 C LYS A 32 4.219 0.330 -5.615 1.00 0.00 C ATOM 489 O LYS A 32 4.759 1.235 -5.000 1.00 0.00 O ATOM 490 CB LYS A 32 5.549 -1.102 -7.155 1.00 0.00 C ATOM 491 CG LYS A 32 5.761 -1.565 -8.624 1.00 0.00 C ATOM 492 CD LYS A 32 6.851 -0.766 -9.388 1.00 0.00 C ATOM 493 CE LYS A 32 7.066 -1.343 -10.812 1.00 0.00 C ATOM 494 NZ LYS A 32 7.480 -2.760 -10.751 1.00 0.00 N ATOM 0 H LYS A 32 6.092 1.640 -7.048 1.00 0.00 H new ATOM 0 HA LYS A 32 3.736 -0.044 -7.666 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.515 -0.865 -6.709 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.123 -1.922 -6.577 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.031 -2.621 -8.626 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.817 -1.477 -9.162 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.558 0.282 -9.456 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.788 -0.800 -8.833 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.145 -1.254 -11.388 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.825 -0.760 -11.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.906 -3.037 -11.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.176 -2.886 -9.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.649 -3.357 -10.563 1.00 0.00 H new ATOM 508 N CYS A 33 3.289 -0.508 -5.086 1.00 0.00 N ATOM 509 CA CYS A 33 2.824 -0.325 -3.715 1.00 0.00 C ATOM 510 C CYS A 33 3.371 -1.404 -2.821 1.00 0.00 C ATOM 511 O CYS A 33 3.661 -2.489 -3.301 1.00 0.00 O ATOM 512 CB CYS A 33 1.279 -0.214 -3.596 1.00 0.00 C ATOM 513 SG CYS A 33 0.859 1.530 -3.878 1.00 0.00 S ATOM 0 H CYS A 33 2.866 -1.291 -5.584 1.00 0.00 H new ATOM 0 HA CYS A 33 3.213 0.637 -3.380 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.787 -0.854 -4.329 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.942 -0.539 -2.612 1.00 0.00 H new ATOM 518 N HIS A 34 3.518 -1.087 -1.513 1.00 0.00 N ATOM 519 CA HIS A 34 4.083 -2.030 -0.554 1.00 0.00 C ATOM 520 C HIS A 34 3.129 -2.006 0.615 1.00 0.00 C ATOM 521 O HIS A 34 2.987 -0.935 1.184 1.00 0.00 O ATOM 522 CB HIS A 34 5.496 -1.506 -0.184 1.00 0.00 C ATOM 523 CG HIS A 34 6.373 -1.580 -1.411 1.00 0.00 C ATOM 524 ND1 HIS A 34 6.364 -0.740 -2.466 1.00 0.00 N flip ATOM 525 CD2 HIS A 34 7.277 -2.516 -1.591 1.00 0.00 C flip ATOM 526 CE1 HIS A 34 7.387 -1.325 -3.291 1.00 0.00 C flip ATOM 527 NE2 HIS A 34 7.868 -2.339 -2.730 1.00 0.00 N flip ATOM 0 H HIS A 34 3.251 -0.188 -1.112 1.00 0.00 H new ATOM 0 HA HIS A 34 4.194 -3.052 -0.917 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.436 -0.479 0.177 1.00 0.00 H new ATOM 0 HB3 HIS A 34 5.922 -2.103 0.622 1.00 0.00 H new ATOM 0 HD2 HIS A 34 7.495 -3.312 -0.895 1.00 0.00 H new ATOM 0 HE1 HIS A 34 7.696 -0.946 -4.254 1.00 0.00 H new ATOM 0 HE2 HIS A 34 8.607 -2.930 -3.110 1.00 0.00 H new ATOM 535 N CYS A 35 2.461 -3.129 0.976 1.00 0.00 N ATOM 536 CA CYS A 35 1.569 -3.122 2.131 1.00 0.00 C ATOM 537 C CYS A 35 2.316 -3.786 3.267 1.00 0.00 C ATOM 538 O CYS A 35 2.993 -4.766 2.994 1.00 0.00 O ATOM 539 CB CYS A 35 0.218 -3.826 1.872 1.00 0.00 C ATOM 540 SG CYS A 35 -0.928 -2.973 0.739 1.00 0.00 S ATOM 0 H CYS A 35 2.528 -4.023 0.490 1.00 0.00 H new ATOM 0 HA CYS A 35 1.305 -2.092 2.370 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.420 -4.819 1.471 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.285 -3.965 2.829 1.00 0.00 H new ATOM 545 N THR A 36 2.225 -3.264 4.517 1.00 0.00 N ATOM 546 CA THR A 36 3.105 -3.715 5.597 1.00 0.00 C ATOM 547 C THR A 36 2.285 -4.465 6.633 1.00 0.00 C ATOM 548 O THR A 36 1.592 -3.787 7.383 1.00 0.00 O ATOM 549 CB THR A 36 3.780 -2.453 6.190 1.00 0.00 C ATOM 550 OG1 THR A 36 4.371 -1.714 5.104 1.00 0.00 O ATOM 551 CG2 THR A 36 4.851 -2.824 7.249 1.00 0.00 C ATOM 0 H THR A 36 1.558 -2.542 4.788 1.00 0.00 H new ATOM 0 HA THR A 36 3.874 -4.401 5.240 1.00 0.00 H new ATOM 0 HB THR A 36 3.033 -1.845 6.700 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.804 -0.908 5.454 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.303 -1.914 7.643 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.382 -3.378 8.062 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.621 -3.441 6.787 1.00 0.00 H new ATOM 559 N PRO A 37 2.326 -5.829 6.686 1.00 0.00 N ATOM 560 CA PRO A 37 1.324 -6.592 7.418 1.00 0.00 C ATOM 561 C PRO A 37 1.516 -6.590 8.908 1.00 0.00 C ATOM 562 O PRO A 37 2.616 -6.303 9.353 1.00 0.00 O ATOM 563 CB PRO A 37 1.575 -8.015 6.856 1.00 0.00 C ATOM 564 CG PRO A 37 3.094 -8.014 6.581 1.00 0.00 C ATOM 565 CD PRO A 37 3.336 -6.608 5.983 1.00 0.00 C ATOM 0 HA PRO A 37 0.320 -6.189 7.288 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.295 -8.787 7.572 1.00 0.00 H new ATOM 0 HB3 PRO A 37 1.000 -8.198 5.948 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.670 -8.170 7.493 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.379 -8.803 5.886 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.345 -6.245 6.177 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.193 -6.589 4.903 1.00 0.00 H new ATOM 573 N LYS A 38 0.459 -6.943 9.681 1.00 0.00 N ATOM 574 CA LYS A 38 0.673 -7.184 11.105 1.00 0.00 C ATOM 575 C LYS A 38 -0.416 -8.058 11.671 1.00 0.00 C ATOM 576 O LYS A 38 -1.426 -8.289 11.026 1.00 0.00 O ATOM 577 CB LYS A 38 0.766 -5.865 11.913 1.00 0.00 C ATOM 578 CG LYS A 38 1.397 -6.121 13.311 1.00 0.00 C ATOM 579 CD LYS A 38 1.358 -4.845 14.189 1.00 0.00 C ATOM 580 CE LYS A 38 2.156 -4.997 15.513 1.00 0.00 C ATOM 581 NZ LYS A 38 1.651 -6.088 16.370 1.00 0.00 N ATOM 582 OXT LYS A 38 -0.275 -8.583 12.885 1.00 0.00 O ATOM 0 H LYS A 38 -0.499 -7.059 9.352 1.00 0.00 H new ATOM 0 HA LYS A 38 1.629 -7.699 11.197 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.366 -5.138 11.365 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.228 -5.434 12.031 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.860 -6.926 13.812 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.429 -6.451 13.192 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.762 -4.007 13.621 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.321 -4.602 14.422 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.205 -5.182 15.279 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.113 -4.059 16.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.222 -6.141 17.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.659 -5.902 16.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.716 -6.991 15.857 1.00 0.00 H new