USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 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 5 TYR OH : rot -30:sc= 0.317 USER MOD Set 1.2: A 40 LYS NZ :NH3+ -148:sc= 0.396 (180deg=-0.0638) USER MOD Set 2.1: A 28 LYS NZ :NH3+ 179:sc= 0.0171 (180deg=0.0164) USER MOD Set 2.2: A 34 SER OG : rot 10:sc= 1.19 USER MOD Set 3.1: A 8 GLN : amide:sc= 1.14 K(o=2.3,f=-2.6) USER MOD Set 3.2: A 67 SER OG : rot -75:sc= 1.2 USER MOD Single : A 1 VAL N :NH3+ 176:sc= -0.141 (180deg=-0.159) USER MOD Single : A 11 ASN : amide:sc= 1.44 K(o=1.4,f=-5.5!) USER MOD Single : A 14 TYR OH : rot 30:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 73:sc= 0.528 USER MOD Single : A 21 SER OG : rot 180:sc= 0.108 USER MOD Single : A 25 THR OG1 : rot 84:sc= 1.3 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.172 USER MOD Single : A 36 HIS : no HD1:sc= -0.348 X(o=-0.35,f=-0.37) USER MOD Single : A 43 HIS : no HD1:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 50 ASN : amide:sc= 1.8 K(o=1.8,f=-3.8!) USER MOD Single : A 55 ASN : amide:sc= 0.111 K(o=0.11,f=-2.3) USER MOD Single : A 64 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0168) USER MOD Single : A 66 HIS : no HD1:sc= -0.366 K(o=-0.37,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.587 12.322 5.381 1.00 0.00 N ATOM 2 CA VAL A 1 6.106 11.029 4.836 1.00 0.00 C ATOM 3 C VAL A 1 5.022 10.454 5.714 1.00 0.00 C ATOM 4 O VAL A 1 4.859 10.848 6.871 1.00 0.00 O ATOM 5 CB VAL A 1 7.248 10.003 4.701 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.230 10.424 3.588 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.975 9.750 6.040 1.00 0.00 C ATOM 0 H1 VAL A 1 7.378 12.670 4.803 1.00 0.00 H new ATOM 0 H2 VAL A 1 5.813 13.016 5.362 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.908 12.188 6.361 1.00 0.00 H new ATOM 0 HA VAL A 1 5.706 11.231 3.842 1.00 0.00 H new ATOM 0 HB VAL A 1 6.799 9.052 4.415 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.029 9.686 3.509 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.699 10.486 2.638 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.658 11.397 3.829 1.00 0.00 H new ATOM 0 HG21 VAL A 1 8.770 9.020 5.890 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.404 10.684 6.403 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.265 9.367 6.773 1.00 0.00 H new ATOM 19 N ARG A 2 4.275 9.463 5.174 1.00 0.00 N ATOM 20 CA ARG A 2 3.501 8.545 5.980 1.00 0.00 C ATOM 21 C ARG A 2 4.405 7.356 6.139 1.00 0.00 C ATOM 22 O ARG A 2 5.402 7.245 5.432 1.00 0.00 O ATOM 23 CB ARG A 2 2.205 7.968 5.338 1.00 0.00 C ATOM 24 CG ARG A 2 1.156 8.971 4.831 1.00 0.00 C ATOM 25 CD ARG A 2 1.390 9.432 3.382 1.00 0.00 C ATOM 26 NE ARG A 2 0.086 9.869 2.774 1.00 0.00 N ATOM 27 CZ ARG A 2 -0.520 11.067 3.041 1.00 0.00 C ATOM 28 NH1 ARG A 2 0.021 11.958 3.922 1.00 0.00 N ATOM 29 NH2 ARG A 2 -1.687 11.373 2.399 1.00 0.00 N ATOM 0 H ARG A 2 4.205 9.294 4.171 1.00 0.00 H new ATOM 0 HA ARG A 2 3.187 9.089 6.871 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.498 7.335 4.500 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.725 7.322 6.073 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.168 8.517 4.903 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.155 9.843 5.485 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.105 10.254 3.362 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.822 8.620 2.797 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.375 9.234 2.123 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.896 11.737 4.398 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.449 12.844 4.104 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.091 10.714 1.734 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.154 12.261 2.585 1.00 0.00 H new ATOM 43 N ASP A 3 4.033 6.395 7.005 1.00 0.00 N ATOM 44 CA ASP A 3 4.531 5.050 6.925 1.00 0.00 C ATOM 45 C ASP A 3 3.174 4.446 6.998 1.00 0.00 C ATOM 46 O ASP A 3 2.363 4.940 7.787 1.00 0.00 O ATOM 47 CB ASP A 3 5.383 4.552 8.123 1.00 0.00 C ATOM 48 CG ASP A 3 6.561 5.496 8.363 1.00 0.00 C ATOM 49 OD1 ASP A 3 7.393 5.659 7.432 1.00 0.00 O ATOM 50 OD2 ASP A 3 6.644 6.068 9.483 1.00 0.00 O ATOM 0 H ASP A 3 3.378 6.550 7.772 1.00 0.00 H new ATOM 0 HA ASP A 3 5.206 4.851 6.092 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.765 4.495 9.019 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.750 3.545 7.924 1.00 0.00 H new ATOM 55 N GLY A 4 2.819 3.484 6.135 1.00 0.00 N ATOM 56 CA GLY A 4 1.474 3.004 6.186 1.00 0.00 C ATOM 57 C GLY A 4 1.529 1.715 5.481 1.00 0.00 C ATOM 58 O GLY A 4 2.581 1.331 4.973 1.00 0.00 O ATOM 0 H GLY A 4 3.424 3.055 5.435 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.132 2.882 7.214 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.785 3.695 5.701 1.00 0.00 H new ATOM 62 N TYR A 5 0.361 1.062 5.350 1.00 0.00 N ATOM 63 CA TYR A 5 0.185 0.007 4.391 1.00 0.00 C ATOM 64 C TYR A 5 -0.135 0.751 3.137 1.00 0.00 C ATOM 65 O TYR A 5 -0.827 1.763 3.199 1.00 0.00 O ATOM 66 CB TYR A 5 -0.994 -0.937 4.714 1.00 0.00 C ATOM 67 CG TYR A 5 -0.544 -2.000 5.660 1.00 0.00 C ATOM 68 CD1 TYR A 5 -0.450 -1.758 7.040 1.00 0.00 C ATOM 69 CD2 TYR A 5 -0.160 -3.249 5.154 1.00 0.00 C ATOM 70 CE1 TYR A 5 0.085 -2.733 7.890 1.00 0.00 C ATOM 71 CE2 TYR A 5 0.362 -4.227 6.000 1.00 0.00 C ATOM 72 CZ TYR A 5 0.510 -3.964 7.367 1.00 0.00 C ATOM 73 OH TYR A 5 1.115 -4.922 8.205 1.00 0.00 O ATOM 0 H TYR A 5 -0.468 1.263 5.909 1.00 0.00 H new ATOM 0 HA TYR A 5 1.066 -0.633 4.353 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.816 -0.371 5.152 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.372 -1.389 3.797 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.791 -0.817 7.447 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.269 -3.456 4.100 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.171 -2.538 8.949 1.00 0.00 H new ATOM 0 HE2 TYR A 5 0.652 -5.188 5.601 1.00 0.00 H new ATOM 0 HH TYR A 5 1.591 -4.467 8.931 1.00 0.00 H new ATOM 83 N ILE A 6 0.389 0.306 1.983 1.00 0.00 N ATOM 84 CA ILE A 6 0.122 0.940 0.732 1.00 0.00 C ATOM 85 C ILE A 6 -1.093 0.252 0.190 1.00 0.00 C ATOM 86 O ILE A 6 -1.241 -0.984 0.284 1.00 0.00 O ATOM 87 CB ILE A 6 1.288 1.000 -0.255 1.00 0.00 C ATOM 88 CG1 ILE A 6 0.961 1.926 -1.456 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.758 -0.404 -0.672 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.140 2.193 -2.390 1.00 0.00 C ATOM 0 H ILE A 6 1.006 -0.504 1.917 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.049 2.004 0.894 1.00 0.00 H new ATOM 0 HB ILE A 6 2.139 1.452 0.254 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.151 1.479 -2.033 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.593 2.878 -1.074 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.588 -0.317 -1.374 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.085 -0.955 0.210 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.935 -0.937 -1.148 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.821 2.849 -3.200 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.945 2.671 -1.832 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.496 1.250 -2.805 1.00 0.00 H new ATOM 102 N ALA A 7 -1.969 1.129 -0.349 1.00 0.00 N ATOM 103 CA ALA A 7 -3.176 0.828 -1.040 1.00 0.00 C ATOM 104 C ALA A 7 -2.871 0.870 -2.499 1.00 0.00 C ATOM 105 O ALA A 7 -1.778 0.532 -2.928 1.00 0.00 O ATOM 106 CB ALA A 7 -4.282 1.863 -0.770 1.00 0.00 C ATOM 0 H ALA A 7 -1.809 2.135 -0.290 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.532 -0.145 -0.702 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.181 1.587 -1.321 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.503 1.889 0.297 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.946 2.848 -1.095 1.00 0.00 H new ATOM 112 N GLN A 8 -3.851 1.331 -3.284 1.00 0.00 N ATOM 113 CA GLN A 8 -3.737 1.714 -4.650 1.00 0.00 C ATOM 114 C GLN A 8 -4.504 2.984 -4.438 1.00 0.00 C ATOM 115 O GLN A 8 -5.413 2.935 -3.600 1.00 0.00 O ATOM 116 CB GLN A 8 -4.506 0.736 -5.575 1.00 0.00 C ATOM 117 CG GLN A 8 -4.894 1.238 -6.981 1.00 0.00 C ATOM 118 CD GLN A 8 -5.927 0.279 -7.586 1.00 0.00 C ATOM 119 OE1 GLN A 8 -7.019 0.684 -8.001 1.00 0.00 O ATOM 120 NE2 GLN A 8 -5.577 -1.038 -7.610 1.00 0.00 N ATOM 0 H GLN A 8 -4.802 1.445 -2.933 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.749 1.762 -5.108 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -3.898 -0.161 -5.695 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.420 0.436 -5.061 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -5.306 2.246 -6.921 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.011 1.292 -7.618 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -4.665 -1.330 -7.258 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.227 -1.732 -7.980 1.00 0.00 H new ATOM 129 N PRO A 9 -4.201 4.115 -5.058 1.00 0.00 N ATOM 130 CA PRO A 9 -4.914 5.347 -4.797 1.00 0.00 C ATOM 131 C PRO A 9 -6.295 5.226 -5.407 1.00 0.00 C ATOM 132 O PRO A 9 -6.427 4.549 -6.425 1.00 0.00 O ATOM 133 CB PRO A 9 -4.066 6.425 -5.491 1.00 0.00 C ATOM 134 CG PRO A 9 -3.299 5.677 -6.590 1.00 0.00 C ATOM 135 CD PRO A 9 -3.061 4.305 -5.956 1.00 0.00 C ATOM 0 HA PRO A 9 -5.049 5.582 -3.741 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.693 7.211 -5.912 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.384 6.904 -4.789 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.878 5.603 -7.510 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.363 6.175 -6.842 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.016 3.521 -6.712 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.117 4.278 -5.411 1.00 0.00 H new ATOM 143 N GLU A 10 -7.355 5.819 -4.816 1.00 0.00 N ATOM 144 CA GLU A 10 -7.300 6.810 -3.772 1.00 0.00 C ATOM 145 C GLU A 10 -7.466 6.120 -2.452 1.00 0.00 C ATOM 146 O GLU A 10 -7.047 6.644 -1.423 1.00 0.00 O ATOM 147 CB GLU A 10 -8.399 7.875 -3.950 1.00 0.00 C ATOM 148 CG GLU A 10 -8.146 8.779 -5.169 1.00 0.00 C ATOM 149 CD GLU A 10 -9.310 9.754 -5.337 1.00 0.00 C ATOM 150 OE1 GLU A 10 -9.533 10.578 -4.411 1.00 0.00 O ATOM 151 OE2 GLU A 10 -9.989 9.687 -6.397 1.00 0.00 O ATOM 0 H GLU A 10 -8.313 5.592 -5.084 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.338 7.320 -3.817 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.365 7.382 -4.061 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.456 8.489 -3.051 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.214 9.329 -5.039 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.035 8.172 -6.067 1.00 0.00 H new ATOM 158 N ASN A 11 -8.057 4.911 -2.445 1.00 0.00 N ATOM 159 CA ASN A 11 -8.128 4.091 -1.294 1.00 0.00 C ATOM 160 C ASN A 11 -8.341 2.813 -2.028 1.00 0.00 C ATOM 161 O ASN A 11 -8.896 2.853 -3.128 1.00 0.00 O ATOM 162 CB ASN A 11 -9.340 4.370 -0.377 1.00 0.00 C ATOM 163 CG ASN A 11 -9.249 3.473 0.852 1.00 0.00 C ATOM 164 OD1 ASN A 11 -8.164 2.978 1.183 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.401 3.231 1.532 1.00 0.00 N ATOM 0 H ASN A 11 -8.496 4.500 -3.269 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.285 4.185 -0.609 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.353 5.418 -0.078 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.270 4.180 -0.914 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.392 2.621 2.349 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.274 3.660 1.225 1.00 0.00 H new ATOM 172 N CYS A 12 -7.905 1.699 -1.435 1.00 0.00 N ATOM 173 CA CYS A 12 -7.939 0.347 -1.933 1.00 0.00 C ATOM 174 C CYS A 12 -7.033 -0.389 -1.013 1.00 0.00 C ATOM 175 O CYS A 12 -6.837 0.064 0.110 1.00 0.00 O ATOM 176 CB CYS A 12 -7.645 0.118 -3.448 1.00 0.00 C ATOM 177 SG CYS A 12 -8.817 -0.999 -4.273 1.00 0.00 S ATOM 0 H CYS A 12 -7.482 1.739 -0.508 1.00 0.00 H new ATOM 0 HA CYS A 12 -8.964 -0.023 -1.925 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.657 1.081 -3.959 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.638 -0.287 -3.554 1.00 0.00 H new ATOM 182 N VAL A 13 -6.463 -1.519 -1.466 1.00 0.00 N ATOM 183 CA VAL A 13 -5.315 -2.147 -0.890 1.00 0.00 C ATOM 184 C VAL A 13 -4.512 -2.237 -2.149 1.00 0.00 C ATOM 185 O VAL A 13 -5.094 -2.097 -3.229 1.00 0.00 O ATOM 186 CB VAL A 13 -5.526 -3.533 -0.301 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.366 -3.417 0.981 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.178 -4.491 -1.318 1.00 0.00 C ATOM 0 H VAL A 13 -6.822 -2.021 -2.278 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.909 -1.613 -0.031 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.555 -3.960 -0.052 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.520 -4.409 1.406 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.843 -2.789 1.703 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.332 -2.970 0.744 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.312 -5.471 -0.860 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.148 -4.096 -1.620 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.535 -4.585 -2.193 1.00 0.00 H new ATOM 198 N TYR A 14 -3.189 -2.494 -2.073 1.00 0.00 N ATOM 199 CA TYR A 14 -2.476 -2.973 -3.236 1.00 0.00 C ATOM 200 C TYR A 14 -2.486 -4.456 -3.004 1.00 0.00 C ATOM 201 O TYR A 14 -2.909 -4.897 -1.940 1.00 0.00 O ATOM 202 CB TYR A 14 -1.008 -2.476 -3.399 1.00 0.00 C ATOM 203 CG TYR A 14 -0.726 -1.731 -4.692 1.00 0.00 C ATOM 204 CD1 TYR A 14 -1.398 -1.986 -5.908 1.00 0.00 C ATOM 205 CD2 TYR A 14 0.294 -0.760 -4.691 1.00 0.00 C ATOM 206 CE1 TYR A 14 -1.087 -1.260 -7.065 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.617 -0.045 -5.848 1.00 0.00 C ATOM 208 CZ TYR A 14 -0.073 -0.297 -7.040 1.00 0.00 C ATOM 209 OH TYR A 14 0.272 0.383 -8.229 1.00 0.00 O ATOM 0 H TYR A 14 -2.621 -2.376 -1.234 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.949 -2.612 -4.149 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.765 -1.824 -2.560 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.340 -3.335 -3.338 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.161 -2.750 -5.946 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.837 -0.564 -3.778 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.632 -1.444 -7.979 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.398 0.701 -5.822 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.516 0.451 -8.807 1.00 0.00 H new ATOM 219 N HIS A 15 -2.050 -5.276 -3.976 1.00 0.00 N ATOM 220 CA HIS A 15 -2.095 -6.707 -3.800 1.00 0.00 C ATOM 221 C HIS A 15 -0.686 -7.157 -3.627 1.00 0.00 C ATOM 222 O HIS A 15 0.153 -7.005 -4.517 1.00 0.00 O ATOM 223 CB HIS A 15 -2.783 -7.464 -4.954 1.00 0.00 C ATOM 224 CG HIS A 15 -4.278 -7.445 -4.776 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.034 -6.304 -4.850 1.00 0.00 N ATOM 226 CD2 HIS A 15 -5.101 -8.438 -4.365 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.277 -6.602 -4.494 1.00 0.00 C ATOM 228 NE2 HIS A 15 -6.344 -7.893 -4.194 1.00 0.00 N ATOM 0 H HIS A 15 -1.672 -4.964 -4.870 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.709 -6.937 -2.929 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.518 -7.006 -5.907 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.427 -8.494 -4.985 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.827 -9.470 -4.202 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.102 -5.906 -4.455 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.179 -8.393 -3.888 1.00 0.00 H new ATOM 237 N CYS A 16 -0.406 -7.706 -2.426 1.00 0.00 N ATOM 238 CA CYS A 16 0.873 -8.246 -2.085 1.00 0.00 C ATOM 239 C CYS A 16 0.805 -9.690 -2.423 1.00 0.00 C ATOM 240 O CYS A 16 -0.259 -10.308 -2.387 1.00 0.00 O ATOM 241 CB CYS A 16 1.253 -8.080 -0.592 1.00 0.00 C ATOM 242 SG CYS A 16 3.044 -7.872 -0.338 1.00 0.00 S ATOM 0 H CYS A 16 -1.091 -7.775 -1.673 1.00 0.00 H new ATOM 0 HA CYS A 16 1.643 -7.706 -2.636 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.730 -7.216 -0.183 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.911 -8.953 -0.036 1.00 0.00 H new ATOM 247 N PHE A 17 1.964 -10.256 -2.776 1.00 0.00 N ATOM 248 CA PHE A 17 2.099 -11.622 -3.147 1.00 0.00 C ATOM 249 C PHE A 17 3.072 -12.021 -2.086 1.00 0.00 C ATOM 250 O PHE A 17 4.109 -11.353 -2.040 1.00 0.00 O ATOM 251 CB PHE A 17 2.764 -11.787 -4.536 1.00 0.00 C ATOM 252 CG PHE A 17 2.012 -10.976 -5.563 1.00 0.00 C ATOM 253 CD1 PHE A 17 0.813 -11.456 -6.118 1.00 0.00 C ATOM 254 CD2 PHE A 17 2.465 -9.695 -5.932 1.00 0.00 C ATOM 255 CE1 PHE A 17 0.075 -10.667 -7.012 1.00 0.00 C ATOM 256 CE2 PHE A 17 1.732 -8.906 -6.826 1.00 0.00 C ATOM 257 CZ PHE A 17 0.535 -9.392 -7.366 1.00 0.00 C ATOM 0 H PHE A 17 2.844 -9.741 -2.804 1.00 0.00 H new ATOM 0 HA PHE A 17 1.164 -12.179 -3.217 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.803 -11.462 -4.493 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.771 -12.838 -4.823 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.457 -12.441 -5.854 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.389 -9.317 -5.520 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.848 -11.042 -7.428 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.089 -7.924 -7.099 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.033 -8.784 -8.055 1.00 0.00 H new ATOM 267 N PRO A 18 2.840 -12.994 -1.204 1.00 0.00 N ATOM 268 CA PRO A 18 3.773 -13.308 -0.135 1.00 0.00 C ATOM 269 C PRO A 18 5.109 -13.722 -0.690 1.00 0.00 C ATOM 270 O PRO A 18 5.151 -14.405 -1.709 1.00 0.00 O ATOM 271 CB PRO A 18 3.088 -14.444 0.627 1.00 0.00 C ATOM 272 CG PRO A 18 1.606 -14.069 0.533 1.00 0.00 C ATOM 273 CD PRO A 18 1.494 -13.481 -0.880 1.00 0.00 C ATOM 0 HA PRO A 18 3.988 -12.456 0.510 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.289 -15.415 0.174 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.427 -14.499 1.662 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.960 -14.937 0.662 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.323 -13.344 1.296 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.166 -14.235 -1.595 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.764 -12.672 -0.913 1.00 0.00 H new ATOM 281 N GLY A 19 6.202 -13.231 -0.083 1.00 0.00 N ATOM 282 CA GLY A 19 7.485 -13.164 -0.725 1.00 0.00 C ATOM 283 C GLY A 19 7.753 -11.703 -0.676 1.00 0.00 C ATOM 284 O GLY A 19 8.712 -11.275 -0.038 1.00 0.00 O ATOM 0 H GLY A 19 6.200 -12.873 0.872 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.242 -13.740 -0.193 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.455 -13.543 -1.746 1.00 0.00 H new ATOM 288 N SER A 20 6.824 -10.918 -1.276 1.00 0.00 N ATOM 289 CA SER A 20 6.723 -9.475 -1.285 1.00 0.00 C ATOM 290 C SER A 20 7.135 -8.931 -2.608 1.00 0.00 C ATOM 291 O SER A 20 6.860 -7.764 -2.883 1.00 0.00 O ATOM 292 CB SER A 20 7.463 -8.655 -0.196 1.00 0.00 C ATOM 293 OG SER A 20 7.277 -9.247 1.084 1.00 0.00 O ATOM 0 H SER A 20 6.065 -11.340 -1.811 1.00 0.00 H new ATOM 0 HA SER A 20 5.666 -9.342 -1.053 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.527 -8.605 -0.429 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.090 -7.631 -0.187 1.00 0.00 H new ATOM 0 HG SER A 20 7.812 -10.066 1.147 1.00 0.00 H new ATOM 299 N SER A 21 7.803 -9.743 -3.457 1.00 0.00 N ATOM 300 CA SER A 21 8.577 -9.339 -4.609 1.00 0.00 C ATOM 301 C SER A 21 7.899 -8.327 -5.506 1.00 0.00 C ATOM 302 O SER A 21 8.441 -7.263 -5.823 1.00 0.00 O ATOM 303 CB SER A 21 8.954 -10.601 -5.425 1.00 0.00 C ATOM 304 OG SER A 21 9.172 -11.707 -4.543 1.00 0.00 O ATOM 0 H SER A 21 7.804 -10.755 -3.332 1.00 0.00 H new ATOM 0 HA SER A 21 9.461 -8.831 -4.224 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.158 -10.839 -6.130 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.853 -10.410 -6.011 1.00 0.00 H new ATOM 0 HG SER A 21 9.408 -12.501 -5.066 1.00 0.00 H new ATOM 310 N GLY A 22 6.643 -8.625 -5.903 1.00 0.00 N ATOM 311 CA GLY A 22 5.904 -7.778 -6.805 1.00 0.00 C ATOM 312 C GLY A 22 5.515 -6.487 -6.152 1.00 0.00 C ATOM 313 O GLY A 22 5.573 -5.429 -6.773 1.00 0.00 O ATOM 0 H GLY A 22 6.135 -9.456 -5.599 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.507 -7.572 -7.689 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.009 -8.299 -7.144 1.00 0.00 H new ATOM 317 N CYS A 23 5.109 -6.518 -4.866 1.00 0.00 N ATOM 318 CA CYS A 23 4.523 -5.338 -4.272 1.00 0.00 C ATOM 319 C CYS A 23 5.576 -4.483 -3.643 1.00 0.00 C ATOM 320 O CYS A 23 5.392 -3.278 -3.495 1.00 0.00 O ATOM 321 CB CYS A 23 3.418 -5.627 -3.250 1.00 0.00 C ATOM 322 SG CYS A 23 2.318 -4.195 -3.053 1.00 0.00 S ATOM 0 H CYS A 23 5.180 -7.328 -4.250 1.00 0.00 H new ATOM 0 HA CYS A 23 4.048 -4.809 -5.098 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.839 -6.493 -3.571 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.865 -5.881 -2.289 1.00 0.00 H new ATOM 327 N ASP A 24 6.746 -5.062 -3.297 1.00 0.00 N ATOM 328 CA ASP A 24 7.918 -4.306 -2.923 1.00 0.00 C ATOM 329 C ASP A 24 8.354 -3.499 -4.126 1.00 0.00 C ATOM 330 O ASP A 24 8.683 -2.325 -4.008 1.00 0.00 O ATOM 331 CB ASP A 24 9.061 -5.222 -2.408 1.00 0.00 C ATOM 332 CG ASP A 24 10.245 -4.416 -1.862 1.00 0.00 C ATOM 333 OD1 ASP A 24 10.005 -3.475 -1.061 1.00 0.00 O ATOM 334 OD2 ASP A 24 11.402 -4.738 -2.242 1.00 0.00 O ATOM 0 H ASP A 24 6.885 -6.072 -3.275 1.00 0.00 H new ATOM 0 HA ASP A 24 7.674 -3.641 -2.095 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.676 -5.875 -1.625 1.00 0.00 H new ATOM 0 HB3 ASP A 24 9.404 -5.864 -3.219 1.00 0.00 H new ATOM 339 N THR A 25 8.278 -4.084 -5.339 1.00 0.00 N ATOM 340 CA THR A 25 8.523 -3.357 -6.567 1.00 0.00 C ATOM 341 C THR A 25 7.504 -2.236 -6.751 1.00 0.00 C ATOM 342 O THR A 25 7.878 -1.109 -7.073 1.00 0.00 O ATOM 343 CB THR A 25 8.507 -4.273 -7.780 1.00 0.00 C ATOM 344 OG1 THR A 25 9.312 -5.432 -7.558 1.00 0.00 O ATOM 345 CG2 THR A 25 9.058 -3.533 -9.018 1.00 0.00 C ATOM 0 H THR A 25 8.046 -5.067 -5.477 1.00 0.00 H new ATOM 0 HA THR A 25 9.519 -2.922 -6.484 1.00 0.00 H new ATOM 0 HB THR A 25 7.473 -4.574 -7.948 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.791 -6.104 -7.070 1.00 0.00 H new ATOM 0 HG21 THR A 25 9.041 -4.201 -9.879 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.440 -2.659 -9.224 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.083 -3.216 -8.826 1.00 0.00 H new ATOM 353 N LEU A 26 6.193 -2.510 -6.517 1.00 0.00 N ATOM 354 CA LEU A 26 5.140 -1.510 -6.609 1.00 0.00 C ATOM 355 C LEU A 26 5.335 -0.393 -5.613 1.00 0.00 C ATOM 356 O LEU A 26 5.151 0.780 -5.927 1.00 0.00 O ATOM 357 CB LEU A 26 3.721 -2.067 -6.342 1.00 0.00 C ATOM 358 CG LEU A 26 3.189 -3.047 -7.408 1.00 0.00 C ATOM 359 CD1 LEU A 26 1.874 -3.692 -6.930 1.00 0.00 C ATOM 360 CD2 LEU A 26 3.011 -2.373 -8.782 1.00 0.00 C ATOM 0 H LEU A 26 5.855 -3.437 -6.260 1.00 0.00 H new ATOM 0 HA LEU A 26 5.214 -1.157 -7.638 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.722 -2.572 -5.376 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.028 -1.229 -6.263 1.00 0.00 H new ATOM 0 HG LEU A 26 3.936 -3.830 -7.539 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.509 -4.381 -7.691 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.052 -4.237 -6.003 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.129 -2.915 -6.757 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.635 -3.103 -9.499 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.301 -1.551 -8.695 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.971 -1.988 -9.126 1.00 0.00 H new ATOM 372 N CYS A 27 5.738 -0.748 -4.379 1.00 0.00 N ATOM 373 CA CYS A 27 6.084 0.168 -3.317 1.00 0.00 C ATOM 374 C CYS A 27 7.157 1.127 -3.779 1.00 0.00 C ATOM 375 O CYS A 27 7.046 2.337 -3.563 1.00 0.00 O ATOM 376 CB CYS A 27 6.568 -0.599 -2.054 1.00 0.00 C ATOM 377 SG CYS A 27 6.861 0.422 -0.584 1.00 0.00 S ATOM 0 H CYS A 27 5.830 -1.725 -4.100 1.00 0.00 H new ATOM 0 HA CYS A 27 5.189 0.732 -3.055 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.827 -1.358 -1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.491 -1.123 -2.300 1.00 0.00 H new ATOM 382 N LYS A 28 8.204 0.617 -4.475 1.00 0.00 N ATOM 383 CA LYS A 28 9.312 1.442 -4.913 1.00 0.00 C ATOM 384 C LYS A 28 8.866 2.490 -5.896 1.00 0.00 C ATOM 385 O LYS A 28 9.203 3.664 -5.746 1.00 0.00 O ATOM 386 CB LYS A 28 10.489 0.643 -5.518 1.00 0.00 C ATOM 387 CG LYS A 28 11.237 -0.184 -4.459 1.00 0.00 C ATOM 388 CD LYS A 28 12.414 -0.991 -5.029 1.00 0.00 C ATOM 389 CE LYS A 28 13.071 -1.936 -4.009 1.00 0.00 C ATOM 390 NZ LYS A 28 13.652 -1.198 -2.862 1.00 0.00 N ATOM 0 H LYS A 28 8.286 -0.366 -4.736 1.00 0.00 H new ATOM 0 HA LYS A 28 9.679 1.919 -4.004 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.113 -0.021 -6.296 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.185 1.332 -5.997 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.608 0.485 -3.683 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.535 -0.868 -3.982 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.063 -1.576 -5.879 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.167 -0.300 -5.407 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.330 -2.648 -3.644 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.853 -2.514 -4.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 14.070 -1.873 -2.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.389 -0.549 -3.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.905 -0.653 -2.386 1.00 0.00 H new ATOM 404 N GLU A 29 8.046 2.117 -6.903 1.00 0.00 N ATOM 405 CA GLU A 29 7.614 3.044 -7.933 1.00 0.00 C ATOM 406 C GLU A 29 6.599 4.049 -7.426 1.00 0.00 C ATOM 407 O GLU A 29 6.264 4.997 -8.134 1.00 0.00 O ATOM 408 CB GLU A 29 7.062 2.340 -9.199 1.00 0.00 C ATOM 409 CG GLU A 29 5.922 1.348 -8.932 1.00 0.00 C ATOM 410 CD GLU A 29 5.410 0.750 -10.239 1.00 0.00 C ATOM 411 OE1 GLU A 29 6.231 0.149 -10.980 1.00 0.00 O ATOM 412 OE2 GLU A 29 4.185 0.879 -10.508 1.00 0.00 O ATOM 0 H GLU A 29 7.677 1.172 -7.011 1.00 0.00 H new ATOM 0 HA GLU A 29 8.520 3.579 -8.216 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.709 3.100 -9.897 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.879 1.811 -9.690 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.272 0.552 -8.275 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.107 1.854 -8.414 1.00 0.00 H new ATOM 419 N LYS A 30 6.104 3.884 -6.178 1.00 0.00 N ATOM 420 CA LYS A 30 5.222 4.840 -5.548 1.00 0.00 C ATOM 421 C LYS A 30 5.991 5.662 -4.548 1.00 0.00 C ATOM 422 O LYS A 30 5.455 6.612 -3.976 1.00 0.00 O ATOM 423 CB LYS A 30 4.030 4.158 -4.846 1.00 0.00 C ATOM 424 CG LYS A 30 3.099 3.415 -5.826 1.00 0.00 C ATOM 425 CD LYS A 30 2.369 4.327 -6.826 1.00 0.00 C ATOM 426 CE LYS A 30 1.355 3.566 -7.688 1.00 0.00 C ATOM 427 NZ LYS A 30 0.688 4.471 -8.652 1.00 0.00 N ATOM 0 H LYS A 30 6.317 3.075 -5.594 1.00 0.00 H new ATOM 0 HA LYS A 30 4.822 5.481 -6.334 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.407 3.452 -4.105 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.455 4.910 -4.306 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.686 2.684 -6.382 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.358 2.859 -5.252 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.855 5.119 -6.281 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.101 4.809 -7.474 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.860 2.765 -8.227 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.608 3.098 -7.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.007 3.930 -9.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.187 5.221 -8.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.401 4.898 -9.277 1.00 0.00 H new ATOM 441 N GLY A 31 7.287 5.344 -4.346 1.00 0.00 N ATOM 442 CA GLY A 31 8.179 6.178 -3.582 1.00 0.00 C ATOM 443 C GLY A 31 8.223 5.742 -2.157 1.00 0.00 C ATOM 444 O GLY A 31 8.471 6.558 -1.269 1.00 0.00 O ATOM 0 H GLY A 31 7.724 4.500 -4.716 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.180 6.135 -4.011 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.852 7.216 -3.639 1.00 0.00 H new ATOM 448 N GLY A 32 7.986 4.437 -1.892 1.00 0.00 N ATOM 449 CA GLY A 32 8.225 3.859 -0.598 1.00 0.00 C ATOM 450 C GLY A 32 9.503 3.123 -0.757 1.00 0.00 C ATOM 451 O GLY A 32 9.676 2.370 -1.712 1.00 0.00 O ATOM 0 H GLY A 32 7.625 3.778 -2.582 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.301 4.626 0.173 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.415 3.191 -0.305 1.00 0.00 H new ATOM 455 N THR A 33 10.466 3.345 0.154 1.00 0.00 N ATOM 456 CA THR A 33 11.838 2.954 -0.006 1.00 0.00 C ATOM 457 C THR A 33 11.999 1.457 0.073 1.00 0.00 C ATOM 458 O THR A 33 12.826 0.862 -0.619 1.00 0.00 O ATOM 459 CB THR A 33 12.653 3.662 1.068 1.00 0.00 C ATOM 460 OG1 THR A 33 11.805 4.000 2.173 1.00 0.00 O ATOM 461 CG2 THR A 33 13.218 4.963 0.456 1.00 0.00 C ATOM 0 H THR A 33 10.285 3.816 1.040 1.00 0.00 H new ATOM 0 HA THR A 33 12.195 3.245 -0.994 1.00 0.00 H new ATOM 0 HB THR A 33 13.457 3.014 1.417 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.332 4.454 2.863 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.807 5.492 1.205 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.851 4.719 -0.397 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.395 5.598 0.128 1.00 0.00 H new ATOM 469 N SER A 34 11.215 0.796 0.935 1.00 0.00 N ATOM 470 CA SER A 34 11.134 -0.627 0.963 1.00 0.00 C ATOM 471 C SER A 34 9.844 -0.784 1.684 1.00 0.00 C ATOM 472 O SER A 34 9.249 0.216 2.109 1.00 0.00 O ATOM 473 CB SER A 34 12.307 -1.323 1.692 1.00 0.00 C ATOM 474 OG SER A 34 13.469 -1.261 0.870 1.00 0.00 O ATOM 0 H SER A 34 10.625 1.258 1.627 1.00 0.00 H new ATOM 0 HA SER A 34 11.189 -1.092 -0.021 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.497 -0.837 2.649 1.00 0.00 H new ATOM 0 HB3 SER A 34 12.053 -2.361 1.907 1.00 0.00 H new ATOM 0 HG SER A 34 13.300 -0.667 0.109 1.00 0.00 H new ATOM 480 N GLY A 35 9.389 -2.040 1.811 1.00 0.00 N ATOM 481 CA GLY A 35 8.093 -2.381 2.274 1.00 0.00 C ATOM 482 C GLY A 35 8.205 -3.858 2.173 1.00 0.00 C ATOM 483 O GLY A 35 9.271 -4.342 1.781 1.00 0.00 O ATOM 0 H GLY A 35 9.957 -2.855 1.578 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.904 -2.040 3.292 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.299 -1.973 1.648 1.00 0.00 H new ATOM 487 N HIS A 36 7.136 -4.602 2.508 1.00 0.00 N ATOM 488 CA HIS A 36 7.113 -6.036 2.500 1.00 0.00 C ATOM 489 C HIS A 36 5.635 -6.248 2.547 1.00 0.00 C ATOM 490 O HIS A 36 4.896 -5.257 2.523 1.00 0.00 O ATOM 491 CB HIS A 36 7.763 -6.728 3.729 1.00 0.00 C ATOM 492 CG HIS A 36 9.242 -6.475 3.850 1.00 0.00 C ATOM 493 ND1 HIS A 36 9.773 -5.501 4.655 1.00 0.00 N ATOM 494 CD2 HIS A 36 10.274 -7.051 3.190 1.00 0.00 C ATOM 495 CE1 HIS A 36 11.088 -5.489 4.482 1.00 0.00 C ATOM 496 NE2 HIS A 36 11.417 -6.422 3.599 1.00 0.00 N ATOM 0 H HIS A 36 6.249 -4.189 2.797 1.00 0.00 H new ATOM 0 HA HIS A 36 7.673 -6.453 1.663 1.00 0.00 H new ATOM 0 HB2 HIS A 36 7.268 -6.380 4.636 1.00 0.00 H new ATOM 0 HB3 HIS A 36 7.591 -7.802 3.664 1.00 0.00 H new ATOM 0 HD2 HIS A 36 10.207 -7.857 2.474 1.00 0.00 H new ATOM 0 HE1 HIS A 36 11.780 -4.826 4.980 1.00 0.00 H new ATOM 0 HE2 HIS A 36 12.362 -6.634 3.279 1.00 0.00 H new ATOM 505 N CYS A 37 5.156 -7.507 2.641 1.00 0.00 N ATOM 506 CA CYS A 37 3.749 -7.775 2.855 1.00 0.00 C ATOM 507 C CYS A 37 3.471 -7.701 4.327 1.00 0.00 C ATOM 508 O CYS A 37 4.389 -7.682 5.146 1.00 0.00 O ATOM 509 CB CYS A 37 3.272 -9.179 2.388 1.00 0.00 C ATOM 510 SG CYS A 37 3.626 -9.537 0.648 1.00 0.00 S ATOM 0 H CYS A 37 5.737 -8.343 2.570 1.00 0.00 H new ATOM 0 HA CYS A 37 3.216 -7.032 2.262 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.748 -9.938 3.009 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.198 -9.260 2.554 1.00 0.00 H new ATOM 515 N GLY A 38 2.182 -7.690 4.696 1.00 0.00 N ATOM 516 CA GLY A 38 1.722 -7.776 6.050 1.00 0.00 C ATOM 517 C GLY A 38 0.276 -7.930 5.738 1.00 0.00 C ATOM 518 O GLY A 38 -0.053 -7.974 4.551 1.00 0.00 O ATOM 0 H GLY A 38 1.421 -7.618 4.021 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.138 -8.625 6.592 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.943 -6.884 6.637 1.00 0.00 H new ATOM 522 N PHE A 39 -0.629 -8.023 6.729 1.00 0.00 N ATOM 523 CA PHE A 39 -2.019 -8.163 6.417 1.00 0.00 C ATOM 524 C PHE A 39 -2.629 -7.552 7.623 1.00 0.00 C ATOM 525 O PHE A 39 -2.195 -7.863 8.730 1.00 0.00 O ATOM 526 CB PHE A 39 -2.436 -9.659 6.287 1.00 0.00 C ATOM 527 CG PHE A 39 -3.832 -9.933 5.765 1.00 0.00 C ATOM 528 CD1 PHE A 39 -4.551 -9.043 4.939 1.00 0.00 C ATOM 529 CD2 PHE A 39 -4.404 -11.187 6.051 1.00 0.00 C ATOM 530 CE1 PHE A 39 -5.795 -9.409 4.411 1.00 0.00 C ATOM 531 CE2 PHE A 39 -5.651 -11.548 5.530 1.00 0.00 C ATOM 532 CZ PHE A 39 -6.350 -10.658 4.711 1.00 0.00 C ATOM 0 H PHE A 39 -0.407 -8.002 7.724 1.00 0.00 H new ATOM 0 HA PHE A 39 -2.311 -7.712 5.469 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.723 -10.155 5.629 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -2.342 -10.125 7.268 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.138 -8.071 4.712 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -3.871 -11.882 6.683 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -6.329 -8.724 3.769 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -6.073 -12.515 5.761 1.00 0.00 H new ATOM 0 HZ PHE A 39 -7.315 -10.933 4.311 1.00 0.00 H new ATOM 542 N LYS A 40 -3.615 -6.652 7.450 1.00 0.00 N ATOM 543 CA LYS A 40 -4.335 -6.075 8.558 1.00 0.00 C ATOM 544 C LYS A 40 -5.742 -6.039 8.073 1.00 0.00 C ATOM 545 O LYS A 40 -6.465 -5.068 8.291 1.00 0.00 O ATOM 546 CB LYS A 40 -3.894 -4.630 8.919 1.00 0.00 C ATOM 547 CG LYS A 40 -2.480 -4.547 9.514 1.00 0.00 C ATOM 548 CD LYS A 40 -2.372 -5.154 10.927 1.00 0.00 C ATOM 549 CE LYS A 40 -0.931 -5.263 11.449 1.00 0.00 C ATOM 550 NZ LYS A 40 -0.170 -6.284 10.694 1.00 0.00 N ATOM 0 H LYS A 40 -3.920 -6.318 6.536 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.165 -6.657 9.464 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.938 -4.011 8.023 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.604 -4.210 9.632 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.785 -5.062 8.851 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.170 -3.503 9.551 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.954 -4.545 11.619 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.822 -6.147 10.921 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.435 -4.296 11.362 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.942 -5.522 12.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.529 -6.730 11.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.824 -7.008 10.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.320 -5.832 9.896 1.00 0.00 H new ATOM 564 N VAL A 41 -6.145 -7.125 7.371 1.00 0.00 N ATOM 565 CA VAL A 41 -7.392 -7.267 6.669 1.00 0.00 C ATOM 566 C VAL A 41 -7.486 -6.139 5.674 1.00 0.00 C ATOM 567 O VAL A 41 -6.517 -5.832 4.975 1.00 0.00 O ATOM 568 CB VAL A 41 -8.594 -7.498 7.588 1.00 0.00 C ATOM 569 CG1 VAL A 41 -9.754 -8.180 6.822 1.00 0.00 C ATOM 570 CG2 VAL A 41 -8.170 -8.400 8.774 1.00 0.00 C ATOM 0 H VAL A 41 -5.560 -7.956 7.290 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.418 -8.195 6.098 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.938 -6.530 7.954 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -10.596 -8.333 7.497 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.065 -7.545 5.992 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.419 -9.143 6.436 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.025 -8.565 9.429 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.814 -9.357 8.394 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.372 -7.913 9.335 1.00 0.00 H new ATOM 580 N GLY A 42 -8.653 -5.499 5.605 1.00 0.00 N ATOM 581 CA GLY A 42 -8.914 -4.403 4.727 1.00 0.00 C ATOM 582 C GLY A 42 -9.630 -5.018 3.581 1.00 0.00 C ATOM 583 O GLY A 42 -10.673 -5.642 3.759 1.00 0.00 O ATOM 0 H GLY A 42 -9.454 -5.751 6.184 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.521 -3.639 5.213 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.991 -3.920 4.407 1.00 0.00 H new ATOM 587 N HIS A 43 -9.076 -4.850 2.370 1.00 0.00 N ATOM 588 CA HIS A 43 -9.769 -5.139 1.140 1.00 0.00 C ATOM 589 C HIS A 43 -9.046 -6.224 0.394 1.00 0.00 C ATOM 590 O HIS A 43 -9.405 -6.536 -0.739 1.00 0.00 O ATOM 591 CB HIS A 43 -9.823 -3.895 0.220 1.00 0.00 C ATOM 592 CG HIS A 43 -10.317 -2.647 0.906 1.00 0.00 C ATOM 593 ND1 HIS A 43 -9.861 -1.402 0.564 1.00 0.00 N ATOM 594 CD2 HIS A 43 -11.224 -2.475 1.897 1.00 0.00 C ATOM 595 CE1 HIS A 43 -10.463 -0.505 1.330 1.00 0.00 C ATOM 596 NE2 HIS A 43 -11.295 -1.130 2.152 1.00 0.00 N ATOM 0 H HIS A 43 -8.125 -4.506 2.234 1.00 0.00 H new ATOM 0 HA HIS A 43 -10.782 -5.447 1.399 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -8.826 -3.708 -0.179 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -10.471 -4.111 -0.629 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -11.786 -3.252 2.393 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -10.302 0.562 1.291 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -11.887 -0.686 2.854 1.00 0.00 H new ATOM 605 N GLY A 44 -7.989 -6.821 0.974 1.00 0.00 N ATOM 606 CA GLY A 44 -7.236 -7.831 0.297 1.00 0.00 C ATOM 607 C GLY A 44 -5.949 -7.741 1.028 1.00 0.00 C ATOM 608 O GLY A 44 -5.878 -7.014 2.022 1.00 0.00 O ATOM 0 H GLY A 44 -7.656 -6.604 1.913 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.693 -8.817 0.382 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.124 -7.622 -0.767 1.00 0.00 H new ATOM 612 N LEU A 45 -4.909 -8.467 0.562 1.00 0.00 N ATOM 613 CA LEU A 45 -3.657 -8.582 1.257 1.00 0.00 C ATOM 614 C LEU A 45 -2.806 -7.433 0.796 1.00 0.00 C ATOM 615 O LEU A 45 -2.224 -7.473 -0.290 1.00 0.00 O ATOM 616 CB LEU A 45 -2.995 -9.968 1.024 1.00 0.00 C ATOM 617 CG LEU A 45 -2.102 -10.454 2.190 1.00 0.00 C ATOM 618 CD1 LEU A 45 -2.093 -11.991 2.292 1.00 0.00 C ATOM 619 CD2 LEU A 45 -0.667 -9.915 2.109 1.00 0.00 C ATOM 0 H LEU A 45 -4.939 -8.985 -0.316 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.796 -8.528 2.337 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.778 -10.706 0.850 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.393 -9.922 0.116 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.548 -10.046 3.097 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.456 -12.297 3.122 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.108 -12.350 2.462 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.709 -12.415 1.364 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.089 -10.290 2.954 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.206 -10.246 1.178 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.685 -8.826 2.137 1.00 0.00 H new ATOM 631 N ALA A 46 -2.782 -6.363 1.626 1.00 0.00 N ATOM 632 CA ALA A 46 -2.164 -5.091 1.340 1.00 0.00 C ATOM 633 C ALA A 46 -0.678 -5.170 1.502 1.00 0.00 C ATOM 634 O ALA A 46 -0.148 -6.218 1.872 1.00 0.00 O ATOM 635 CB ALA A 46 -2.698 -3.983 2.262 1.00 0.00 C ATOM 0 H ALA A 46 -3.218 -6.387 2.548 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.411 -4.847 0.307 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.210 -3.040 2.017 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.774 -3.881 2.123 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.489 -4.241 3.300 1.00 0.00 H new ATOM 641 N CYS A 47 0.060 -4.065 1.223 1.00 0.00 N ATOM 642 CA CYS A 47 1.509 -4.185 1.286 1.00 0.00 C ATOM 643 C CYS A 47 1.926 -3.093 2.195 1.00 0.00 C ATOM 644 O CYS A 47 1.155 -2.161 2.367 1.00 0.00 O ATOM 645 CB CYS A 47 2.220 -4.025 -0.076 1.00 0.00 C ATOM 646 SG CYS A 47 1.224 -4.679 -1.442 1.00 0.00 S ATOM 0 H CYS A 47 -0.307 -3.147 0.970 1.00 0.00 H new ATOM 0 HA CYS A 47 1.784 -5.185 1.623 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.431 -2.970 -0.253 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.179 -4.541 -0.047 1.00 0.00 H new ATOM 651 N TRP A 48 3.135 -3.155 2.792 1.00 0.00 N ATOM 652 CA TRP A 48 3.658 -2.120 3.658 1.00 0.00 C ATOM 653 C TRP A 48 4.534 -1.276 2.782 1.00 0.00 C ATOM 654 O TRP A 48 5.049 -1.772 1.781 1.00 0.00 O ATOM 655 CB TRP A 48 4.486 -2.707 4.845 1.00 0.00 C ATOM 656 CG TRP A 48 5.130 -1.731 5.827 1.00 0.00 C ATOM 657 CD1 TRP A 48 6.453 -1.413 5.976 1.00 0.00 C ATOM 658 CD2 TRP A 48 4.423 -0.969 6.824 1.00 0.00 C ATOM 659 NE1 TRP A 48 6.615 -0.495 6.987 1.00 0.00 N ATOM 660 CE2 TRP A 48 5.381 -0.190 7.510 1.00 0.00 C ATOM 661 CE3 TRP A 48 3.078 -0.906 7.160 1.00 0.00 C ATOM 662 CZ2 TRP A 48 5.003 0.682 8.525 1.00 0.00 C ATOM 663 CZ3 TRP A 48 2.697 -0.042 8.200 1.00 0.00 C ATOM 664 CH2 TRP A 48 3.645 0.749 8.865 1.00 0.00 C ATOM 0 H TRP A 48 3.771 -3.944 2.673 1.00 0.00 H new ATOM 0 HA TRP A 48 2.847 -1.552 4.113 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.831 -3.368 5.413 1.00 0.00 H new ATOM 0 HB3 TRP A 48 5.278 -3.327 4.424 1.00 0.00 H new ATOM 0 HD1 TRP A 48 7.256 -1.825 5.383 1.00 0.00 H new ATOM 0 HE1 TRP A 48 7.505 -0.105 7.298 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.346 -1.504 6.637 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.735 1.290 9.036 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.659 0.014 8.492 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.324 1.419 9.649 1.00 0.00 H new ATOM 675 N CYS A 49 4.728 0.009 3.151 1.00 0.00 N ATOM 676 CA CYS A 49 5.756 0.840 2.600 1.00 0.00 C ATOM 677 C CYS A 49 6.169 1.611 3.809 1.00 0.00 C ATOM 678 O CYS A 49 5.318 1.972 4.622 1.00 0.00 O ATOM 679 CB CYS A 49 5.283 1.844 1.527 1.00 0.00 C ATOM 680 SG CYS A 49 5.013 1.081 -0.094 1.00 0.00 S ATOM 0 H CYS A 49 4.154 0.480 3.851 1.00 0.00 H new ATOM 0 HA CYS A 49 6.515 0.244 2.093 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.357 2.312 1.860 1.00 0.00 H new ATOM 0 HB3 CYS A 49 6.024 2.637 1.429 1.00 0.00 H new ATOM 685 N ASN A 50 7.488 1.858 3.971 1.00 0.00 N ATOM 686 CA ASN A 50 8.019 2.407 5.204 1.00 0.00 C ATOM 687 C ASN A 50 8.450 3.831 4.979 1.00 0.00 C ATOM 688 O ASN A 50 9.345 4.345 5.649 1.00 0.00 O ATOM 689 CB ASN A 50 9.214 1.579 5.744 1.00 0.00 C ATOM 690 CG ASN A 50 9.252 1.618 7.280 1.00 0.00 C ATOM 691 OD1 ASN A 50 8.934 0.601 7.907 1.00 0.00 O ATOM 692 ND2 ASN A 50 9.606 2.789 7.878 1.00 0.00 N ATOM 0 H ASN A 50 8.191 1.680 3.254 1.00 0.00 H new ATOM 0 HA ASN A 50 7.226 2.368 5.951 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.131 0.547 5.403 1.00 0.00 H new ATOM 0 HB3 ASN A 50 10.147 1.973 5.342 1.00 0.00 H new ATOM 0 HD21 ASN A 50 9.618 2.859 8.896 1.00 0.00 H new ATOM 0 HD22 ASN A 50 9.859 3.596 7.308 1.00 0.00 H new ATOM 699 N ALA A 51 7.805 4.504 4.022 1.00 0.00 N ATOM 700 CA ALA A 51 7.852 5.902 3.781 1.00 0.00 C ATOM 701 C ALA A 51 6.850 5.842 2.688 1.00 0.00 C ATOM 702 O ALA A 51 6.793 4.816 2.013 1.00 0.00 O ATOM 703 CB ALA A 51 9.169 6.451 3.201 1.00 0.00 C ATOM 0 H ALA A 51 7.196 4.025 3.358 1.00 0.00 H new ATOM 0 HA ALA A 51 7.715 6.527 4.663 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.084 7.529 3.061 1.00 0.00 H new ATOM 0 HB2 ALA A 51 9.987 6.238 3.890 1.00 0.00 H new ATOM 0 HB3 ALA A 51 9.370 5.975 2.241 1.00 0.00 H new ATOM 709 N LEU A 52 6.035 6.877 2.500 1.00 0.00 N ATOM 710 CA LEU A 52 5.458 7.187 1.227 1.00 0.00 C ATOM 711 C LEU A 52 5.338 8.657 1.415 1.00 0.00 C ATOM 712 O LEU A 52 5.069 9.057 2.548 1.00 0.00 O ATOM 713 CB LEU A 52 4.046 6.612 0.950 1.00 0.00 C ATOM 714 CG LEU A 52 4.075 5.179 0.378 1.00 0.00 C ATOM 715 CD1 LEU A 52 2.705 4.501 0.467 1.00 0.00 C ATOM 716 CD2 LEU A 52 4.643 5.113 -1.052 1.00 0.00 C ATOM 0 H LEU A 52 5.764 7.520 3.244 1.00 0.00 H new ATOM 0 HA LEU A 52 6.042 6.789 0.397 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.471 6.615 1.876 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.526 7.265 0.250 1.00 0.00 H new ATOM 0 HG LEU A 52 4.764 4.619 1.010 1.00 0.00 H new ATOM 0 HD11 LEU A 52 2.770 3.494 0.054 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.393 4.446 1.510 1.00 0.00 H new ATOM 0 HD13 LEU A 52 1.975 5.080 -0.099 1.00 0.00 H new ATOM 0 HD21 LEU A 52 4.637 4.080 -1.398 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.029 5.722 -1.716 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.665 5.491 -1.055 1.00 0.00 H new ATOM 728 N PRO A 53 5.549 9.502 0.422 1.00 0.00 N ATOM 729 CA PRO A 53 5.364 10.930 0.570 1.00 0.00 C ATOM 730 C PRO A 53 3.888 11.248 0.612 1.00 0.00 C ATOM 731 O PRO A 53 3.052 10.376 0.386 1.00 0.00 O ATOM 732 CB PRO A 53 6.050 11.527 -0.668 1.00 0.00 C ATOM 733 CG PRO A 53 6.003 10.419 -1.729 1.00 0.00 C ATOM 734 CD PRO A 53 6.038 9.129 -0.907 1.00 0.00 C ATOM 0 HA PRO A 53 5.785 11.335 1.490 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.532 12.423 -1.011 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.077 11.817 -0.447 1.00 0.00 H new ATOM 0 HG2 PRO A 53 5.100 10.483 -2.335 1.00 0.00 H new ATOM 0 HG3 PRO A 53 6.850 10.482 -2.412 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.409 8.360 -1.356 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.049 8.724 -0.854 1.00 0.00 H new ATOM 742 N ASP A 54 3.550 12.510 0.917 1.00 0.00 N ATOM 743 CA ASP A 54 2.205 12.910 1.264 1.00 0.00 C ATOM 744 C ASP A 54 1.257 12.949 0.089 1.00 0.00 C ATOM 745 O ASP A 54 0.062 13.188 0.258 1.00 0.00 O ATOM 746 CB ASP A 54 2.186 14.331 1.877 1.00 0.00 C ATOM 747 CG ASP A 54 2.888 14.408 3.240 1.00 0.00 C ATOM 748 OD1 ASP A 54 3.312 13.352 3.781 1.00 0.00 O ATOM 749 OD2 ASP A 54 3.000 15.550 3.763 1.00 0.00 O ATOM 0 H ASP A 54 4.220 13.279 0.926 1.00 0.00 H new ATOM 0 HA ASP A 54 1.874 12.150 1.972 1.00 0.00 H new ATOM 0 HB2 ASP A 54 2.667 15.024 1.187 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.152 14.658 1.988 1.00 0.00 H new ATOM 754 N ASN A 55 1.763 12.719 -1.136 1.00 0.00 N ATOM 755 CA ASN A 55 0.971 12.766 -2.346 1.00 0.00 C ATOM 756 C ASN A 55 0.455 11.395 -2.683 1.00 0.00 C ATOM 757 O ASN A 55 -0.156 11.210 -3.733 1.00 0.00 O ATOM 758 CB ASN A 55 1.770 13.300 -3.569 1.00 0.00 C ATOM 759 CG ASN A 55 3.056 12.487 -3.793 1.00 0.00 C ATOM 760 OD1 ASN A 55 4.022 12.688 -3.049 1.00 0.00 O ATOM 761 ND2 ASN A 55 3.047 11.555 -4.787 1.00 0.00 N ATOM 0 H ASN A 55 2.744 12.494 -1.299 1.00 0.00 H new ATOM 0 HA ASN A 55 0.150 13.454 -2.147 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.147 13.253 -4.462 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.023 14.349 -3.412 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.870 10.975 -4.950 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.217 11.437 -5.368 1.00 0.00 H new ATOM 768 N VAL A 56 0.715 10.389 -1.828 1.00 0.00 N ATOM 769 CA VAL A 56 0.335 9.030 -2.094 1.00 0.00 C ATOM 770 C VAL A 56 -0.795 8.791 -1.148 1.00 0.00 C ATOM 771 O VAL A 56 -0.736 9.220 0.000 1.00 0.00 O ATOM 772 CB VAL A 56 1.466 8.047 -1.841 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.117 6.677 -2.461 1.00 0.00 C ATOM 774 CG2 VAL A 56 2.760 8.646 -2.432 1.00 0.00 C ATOM 0 H VAL A 56 1.196 10.518 -0.938 1.00 0.00 H new ATOM 0 HA VAL A 56 0.067 8.882 -3.140 1.00 0.00 H new ATOM 0 HB VAL A 56 1.614 7.882 -0.774 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.931 5.976 -2.277 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.201 6.296 -2.009 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.972 6.790 -3.535 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.589 7.959 -2.264 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.632 8.804 -3.503 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.974 9.599 -1.948 1.00 0.00 H new ATOM 784 N GLY A 57 -1.861 8.107 -1.602 1.00 0.00 N ATOM 785 CA GLY A 57 -3.006 7.823 -0.775 1.00 0.00 C ATOM 786 C GLY A 57 -2.895 6.369 -0.505 1.00 0.00 C ATOM 787 O GLY A 57 -2.378 5.622 -1.337 1.00 0.00 O ATOM 0 H GLY A 57 -1.935 7.744 -2.553 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.987 8.404 0.147 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.938 8.065 -1.285 1.00 0.00 H new ATOM 791 N ILE A 58 -3.347 5.946 0.690 1.00 0.00 N ATOM 792 CA ILE A 58 -3.030 4.662 1.244 1.00 0.00 C ATOM 793 C ILE A 58 -4.307 4.123 1.822 1.00 0.00 C ATOM 794 O ILE A 58 -5.386 4.560 1.425 1.00 0.00 O ATOM 795 CB ILE A 58 -1.913 4.747 2.273 1.00 0.00 C ATOM 796 CG1 ILE A 58 -2.191 5.755 3.412 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.609 5.073 1.517 1.00 0.00 C ATOM 798 CD1 ILE A 58 -1.056 5.788 4.437 1.00 0.00 C ATOM 0 H ILE A 58 -3.949 6.511 1.289 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.647 3.989 0.477 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.832 3.788 2.784 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.327 6.751 2.990 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.123 5.490 3.911 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.216 5.142 2.227 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.401 4.284 0.794 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.719 6.024 0.995 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -1.293 6.509 5.219 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -0.936 4.799 4.879 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -0.129 6.079 3.944 1.00 0.00 H new ATOM 810 N ILE A 59 -4.217 3.128 2.748 1.00 0.00 N ATOM 811 CA ILE A 59 -5.365 2.424 3.268 1.00 0.00 C ATOM 812 C ILE A 59 -6.084 3.350 4.197 1.00 0.00 C ATOM 813 O ILE A 59 -5.467 4.057 4.994 1.00 0.00 O ATOM 814 CB ILE A 59 -5.065 1.143 4.056 1.00 0.00 C ATOM 815 CG1 ILE A 59 -3.936 0.301 3.436 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.349 0.287 4.194 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.306 -0.395 2.138 1.00 0.00 C ATOM 0 H ILE A 59 -3.330 2.810 3.140 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.940 2.118 2.394 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.719 1.458 5.041 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.077 0.947 3.255 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.622 -0.451 4.160 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.123 -0.620 4.755 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.113 0.859 4.721 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -6.716 0.019 3.203 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.451 -0.964 1.774 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.144 -1.070 2.313 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -4.590 0.349 1.394 1.00 0.00 H new ATOM 829 N VAL A 60 -7.419 3.340 4.081 1.00 0.00 N ATOM 830 CA VAL A 60 -8.385 3.999 4.889 1.00 0.00 C ATOM 831 C VAL A 60 -9.402 2.893 4.808 1.00 0.00 C ATOM 832 O VAL A 60 -9.387 2.141 3.830 1.00 0.00 O ATOM 833 CB VAL A 60 -8.867 5.284 4.211 1.00 0.00 C ATOM 834 CG1 VAL A 60 -10.239 5.760 4.723 1.00 0.00 C ATOM 835 CG2 VAL A 60 -7.778 6.367 4.369 1.00 0.00 C ATOM 0 H VAL A 60 -7.867 2.808 3.335 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.094 4.335 5.884 1.00 0.00 H new ATOM 0 HB VAL A 60 -9.023 5.078 3.152 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -10.524 6.675 4.203 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -10.985 4.988 4.535 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -10.180 5.955 5.794 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -8.109 7.288 3.890 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -7.600 6.552 5.428 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.855 6.026 3.900 1.00 0.00 H new ATOM 845 N GLU A 61 -10.300 2.729 5.795 1.00 0.00 N ATOM 846 CA GLU A 61 -11.425 1.864 5.649 1.00 0.00 C ATOM 847 C GLU A 61 -12.298 2.546 6.638 1.00 0.00 C ATOM 848 O GLU A 61 -11.784 3.276 7.487 1.00 0.00 O ATOM 849 CB GLU A 61 -11.165 0.373 5.967 1.00 0.00 C ATOM 850 CG GLU A 61 -12.388 -0.543 5.774 1.00 0.00 C ATOM 851 CD GLU A 61 -11.962 -2.002 5.923 1.00 0.00 C ATOM 852 OE1 GLU A 61 -11.473 -2.367 7.026 1.00 0.00 O ATOM 853 OE2 GLU A 61 -12.113 -2.768 4.935 1.00 0.00 O ATOM 0 H GLU A 61 -10.245 3.199 6.699 1.00 0.00 H new ATOM 0 HA GLU A 61 -11.809 1.758 4.634 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -10.355 0.015 5.332 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -10.823 0.289 6.998 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -13.156 -0.301 6.508 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -12.826 -0.380 4.789 1.00 0.00 H new ATOM 860 N GLY A 62 -13.624 2.435 6.455 1.00 0.00 N ATOM 861 CA GLY A 62 -14.588 3.326 7.048 1.00 0.00 C ATOM 862 C GLY A 62 -15.337 3.766 5.838 1.00 0.00 C ATOM 863 O GLY A 62 -16.564 3.784 5.803 1.00 0.00 O ATOM 0 H GLY A 62 -14.045 1.706 5.879 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -15.229 2.821 7.771 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -14.116 4.159 7.568 1.00 0.00 H new ATOM 867 N GLU A 63 -14.554 4.053 4.771 1.00 0.00 N ATOM 868 CA GLU A 63 -15.005 4.041 3.408 1.00 0.00 C ATOM 869 C GLU A 63 -14.594 2.657 2.948 1.00 0.00 C ATOM 870 O GLU A 63 -14.600 1.709 3.735 1.00 0.00 O ATOM 871 CB GLU A 63 -14.360 5.182 2.570 1.00 0.00 C ATOM 872 CG GLU A 63 -15.073 5.547 1.248 1.00 0.00 C ATOM 873 CD GLU A 63 -16.516 5.974 1.506 1.00 0.00 C ATOM 874 OE1 GLU A 63 -16.713 6.984 2.232 1.00 0.00 O ATOM 875 OE2 GLU A 63 -17.439 5.298 0.977 1.00 0.00 O ATOM 0 H GLU A 63 -13.569 4.303 4.865 1.00 0.00 H new ATOM 0 HA GLU A 63 -16.073 4.224 3.294 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -14.311 6.077 3.191 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -13.333 4.898 2.338 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -14.534 6.354 0.751 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -15.058 4.691 0.574 1.00 0.00 H new ATOM 882 N LYS A 64 -14.192 2.493 1.678 1.00 0.00 N ATOM 883 CA LYS A 64 -13.888 1.232 1.081 1.00 0.00 C ATOM 884 C LYS A 64 -13.006 1.743 -0.018 1.00 0.00 C ATOM 885 O LYS A 64 -12.674 2.932 -0.005 1.00 0.00 O ATOM 886 CB LYS A 64 -15.137 0.490 0.528 1.00 0.00 C ATOM 887 CG LYS A 64 -14.963 -1.025 0.296 1.00 0.00 C ATOM 888 CD LYS A 64 -16.221 -1.685 -0.295 1.00 0.00 C ATOM 889 CE LYS A 64 -16.066 -3.189 -0.579 1.00 0.00 C ATOM 890 NZ LYS A 64 -15.073 -3.446 -1.652 1.00 0.00 N ATOM 0 H LYS A 64 -14.073 3.277 1.036 1.00 0.00 H new ATOM 0 HA LYS A 64 -13.460 0.486 1.751 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -15.964 0.641 1.222 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -15.425 0.953 -0.416 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -14.121 -1.191 -0.376 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -14.715 -1.507 1.242 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -17.052 -1.540 0.395 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -16.484 -1.176 -1.222 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -15.758 -3.701 0.332 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -17.031 -3.606 -0.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -15.045 -4.464 -1.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -15.344 -2.923 -2.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -14.133 -3.132 -1.337 1.00 0.00 H new ATOM 904 N CYS A 65 -12.623 0.880 -0.979 1.00 0.00 N ATOM 905 CA CYS A 65 -11.756 1.174 -2.095 1.00 0.00 C ATOM 906 C CYS A 65 -12.417 2.165 -3.014 1.00 0.00 C ATOM 907 O CYS A 65 -13.635 2.148 -3.182 1.00 0.00 O ATOM 908 CB CYS A 65 -11.439 -0.119 -2.917 1.00 0.00 C ATOM 909 SG CYS A 65 -10.498 0.104 -4.476 1.00 0.00 S ATOM 0 H CYS A 65 -12.938 -0.090 -0.981 1.00 0.00 H new ATOM 0 HA CYS A 65 -10.830 1.585 -1.693 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -10.879 -0.800 -2.276 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.382 -0.609 -3.157 1.00 0.00 H new ATOM 914 N HIS A 66 -11.599 3.025 -3.653 1.00 0.00 N ATOM 915 CA HIS A 66 -12.056 3.839 -4.740 1.00 0.00 C ATOM 916 C HIS A 66 -10.803 4.143 -5.505 1.00 0.00 C ATOM 917 O HIS A 66 -9.977 4.953 -5.083 1.00 0.00 O ATOM 918 CB HIS A 66 -12.828 5.122 -4.330 1.00 0.00 C ATOM 919 CG HIS A 66 -12.447 5.699 -2.994 1.00 0.00 C ATOM 920 ND1 HIS A 66 -11.391 6.544 -2.813 1.00 0.00 N ATOM 921 CD2 HIS A 66 -13.026 5.524 -1.784 1.00 0.00 C ATOM 922 CE1 HIS A 66 -11.330 6.878 -1.533 1.00 0.00 C ATOM 923 NE2 HIS A 66 -12.313 6.270 -0.884 1.00 0.00 N ATOM 0 H HIS A 66 -10.616 3.157 -3.415 1.00 0.00 H new ATOM 0 HA HIS A 66 -12.808 3.311 -5.326 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -12.669 5.882 -5.095 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -13.895 4.897 -4.320 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -13.889 4.911 -1.568 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -10.599 7.538 -1.090 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -12.505 6.345 0.115 1.00 0.00 H new ATOM 932 N SER A 67 -10.614 3.438 -6.637 1.00 0.00 N ATOM 933 CA SER A 67 -9.477 3.574 -7.505 1.00 0.00 C ATOM 934 C SER A 67 -9.480 4.966 -8.170 1.00 0.00 C ATOM 935 O SER A 67 -10.460 5.345 -8.821 1.00 0.00 O ATOM 936 CB SER A 67 -9.527 2.545 -8.650 1.00 0.00 C ATOM 937 OG SER A 67 -9.559 1.227 -8.115 1.00 0.00 O ATOM 0 H SER A 67 -11.283 2.741 -6.964 1.00 0.00 H new ATOM 0 HA SER A 67 -8.589 3.424 -6.891 1.00 0.00 H new ATOM 0 HB2 SER A 67 -10.408 2.718 -9.268 1.00 0.00 H new ATOM 0 HB3 SER A 67 -8.657 2.664 -9.296 1.00 0.00 H new ATOM 0 HG SER A 67 -8.669 0.988 -7.781 1.00 0.00 H new HETATM 943 N NH2 A 68 -8.353 5.711 -8.010 1.00 0.00 N TER 946 NH2 A 68