USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 323 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ -134:sc= 0.692 (180deg=-0.702) USER MOD Single : A 2 GLN : amide:sc= -0.0986 K(o=-0.099,f=-2.6!) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0627 USER MOD Single : A 6 LYS NZ :NH3+ -162:sc= 1.36 (180deg=1.08) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.13 USER MOD Single : A 14 ASN : amide:sc= 1.17 K(o=1.2,f=-0.14) USER MOD Single : A 17 LYS NZ :NH3+ -156:sc= 1.19 (180deg=1.09) USER MOD Single : A 18 LYS NZ :NH3+ 156:sc= 1.01 (180deg=-0.714) USER MOD Single : A 20 GLN : amide:sc= -0.534 K(o=-0.53,f=-3.1) USER MOD Single : A 26 SER OG : rot 81:sc= 0.15 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 1.19 K(o=1.2,f=-0.018) USER MOD Single : A 30 SER OG : rot 180:sc= -0.131 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.19 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 52:sc= 0.132 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.129 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.866 -6.884 -5.858 1.00 0.00 N ATOM 2 CA ASP A 1 -12.815 -6.359 -7.243 1.00 0.00 C ATOM 3 C ASP A 1 -11.524 -5.585 -7.506 1.00 0.00 C ATOM 4 O ASP A 1 -11.077 -5.502 -8.649 1.00 0.00 O ATOM 5 CB ASP A 1 -14.028 -5.468 -7.531 1.00 0.00 C ATOM 6 CG ASP A 1 -13.999 -4.166 -6.761 1.00 0.00 C ATOM 7 OD1 ASP A 1 -14.052 -4.210 -5.514 1.00 0.00 O ATOM 8 OD2 ASP A 1 -13.933 -3.091 -7.396 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.175 -7.877 -5.874 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.921 -6.822 -5.428 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.538 -6.322 -5.298 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.837 -7.217 -7.915 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -14.068 -5.252 -8.599 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.939 -6.012 -7.281 1.00 0.00 H new ATOM 15 N GLN A 2 -10.910 -5.027 -6.463 1.00 0.00 N ATOM 16 CA GLN A 2 -9.687 -4.248 -6.637 1.00 0.00 C ATOM 17 C GLN A 2 -8.813 -4.310 -5.384 1.00 0.00 C ATOM 18 O GLN A 2 -8.404 -3.287 -4.837 1.00 0.00 O ATOM 19 CB GLN A 2 -10.019 -2.794 -6.992 1.00 0.00 C ATOM 20 CG GLN A 2 -10.931 -2.105 -5.989 1.00 0.00 C ATOM 21 CD GLN A 2 -10.557 -0.650 -5.781 1.00 0.00 C ATOM 22 OE1 GLN A 2 -9.679 -0.326 -4.978 1.00 0.00 O ATOM 23 NE2 GLN A 2 -11.218 0.238 -6.503 1.00 0.00 N ATOM 0 H GLN A 2 -11.236 -5.099 -5.499 1.00 0.00 H new ATOM 0 HA GLN A 2 -9.124 -4.685 -7.462 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -9.090 -2.229 -7.071 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -10.492 -2.769 -7.974 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -11.963 -2.167 -6.336 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -10.883 -2.631 -5.035 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -11.938 -0.070 -7.157 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -11.008 1.232 -6.406 1.00 0.00 H new ATOM 32 N GLU A 3 -8.526 -5.524 -4.938 1.00 0.00 N ATOM 33 CA GLU A 3 -7.695 -5.736 -3.756 1.00 0.00 C ATOM 34 C GLU A 3 -6.239 -5.902 -4.161 1.00 0.00 C ATOM 35 O GLU A 3 -5.348 -6.017 -3.322 1.00 0.00 O ATOM 36 CB GLU A 3 -8.173 -6.966 -2.986 1.00 0.00 C ATOM 37 CG GLU A 3 -9.564 -6.804 -2.395 1.00 0.00 C ATOM 38 CD GLU A 3 -10.659 -7.122 -3.392 1.00 0.00 C ATOM 39 OE1 GLU A 3 -10.988 -8.311 -3.562 1.00 0.00 O ATOM 40 OE2 GLU A 3 -11.192 -6.185 -4.018 1.00 0.00 O ATOM 0 H GLU A 3 -8.857 -6.383 -5.377 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.781 -4.864 -3.108 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -8.168 -7.828 -3.653 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.468 -7.180 -2.183 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -9.665 -7.457 -1.528 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -9.687 -5.781 -2.039 1.00 0.00 H new ATOM 47 N SER A 4 -6.016 -5.921 -5.460 1.00 0.00 N ATOM 48 CA SER A 4 -4.683 -6.010 -6.013 1.00 0.00 C ATOM 49 C SER A 4 -4.120 -4.610 -6.236 1.00 0.00 C ATOM 50 O SER A 4 -4.801 -3.733 -6.769 1.00 0.00 O ATOM 51 CB SER A 4 -4.732 -6.783 -7.331 1.00 0.00 C ATOM 52 OG SER A 4 -6.059 -7.204 -7.619 1.00 0.00 O ATOM 0 H SER A 4 -6.756 -5.875 -6.161 1.00 0.00 H new ATOM 0 HA SER A 4 -4.032 -6.538 -5.316 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.361 -6.155 -8.141 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.074 -7.650 -7.274 1.00 0.00 H new ATOM 0 HG SER A 4 -6.070 -7.695 -8.467 1.00 0.00 H new ATOM 58 N CYS A 5 -2.893 -4.393 -5.804 1.00 0.00 N ATOM 59 CA CYS A 5 -2.252 -3.098 -5.971 1.00 0.00 C ATOM 60 C CYS A 5 -1.541 -3.018 -7.313 1.00 0.00 C ATOM 61 O CYS A 5 -0.990 -4.006 -7.794 1.00 0.00 O ATOM 62 CB CYS A 5 -1.261 -2.827 -4.837 1.00 0.00 C ATOM 63 SG CYS A 5 -1.102 -1.059 -4.418 1.00 0.00 S ATOM 0 H CYS A 5 -2.319 -5.094 -5.335 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.030 -2.336 -5.940 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.577 -3.376 -3.950 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.282 -3.215 -5.120 1.00 0.00 H new ATOM 68 N LYS A 6 -1.592 -1.844 -7.925 1.00 0.00 N ATOM 69 CA LYS A 6 -0.887 -1.592 -9.172 1.00 0.00 C ATOM 70 C LYS A 6 -0.169 -0.248 -9.095 1.00 0.00 C ATOM 71 O LYS A 6 1.030 -0.182 -8.837 1.00 0.00 O ATOM 72 CB LYS A 6 -1.860 -1.603 -10.358 1.00 0.00 C ATOM 73 CG LYS A 6 -2.292 -2.996 -10.794 1.00 0.00 C ATOM 74 CD LYS A 6 -1.138 -3.787 -11.387 1.00 0.00 C ATOM 75 CE LYS A 6 -1.056 -5.177 -10.780 1.00 0.00 C ATOM 76 NZ LYS A 6 -0.010 -6.010 -11.426 1.00 0.00 N ATOM 0 H LYS A 6 -2.119 -1.045 -7.574 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.154 -2.384 -9.324 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.746 -1.026 -10.093 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.392 -1.098 -11.203 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.699 -3.534 -9.938 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.092 -2.914 -11.530 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.264 -3.866 -12.467 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.202 -3.256 -11.213 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.845 -5.094 -9.714 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.023 -5.671 -10.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.182 -7.013 -11.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.039 -5.867 -12.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.925 -5.734 -11.065 1.00 0.00 H new ATOM 90 N GLY A 7 -0.921 0.824 -9.292 1.00 0.00 N ATOM 91 CA GLY A 7 -0.347 2.148 -9.236 1.00 0.00 C ATOM 92 C GLY A 7 -1.177 3.091 -8.393 1.00 0.00 C ATOM 93 O GLY A 7 -1.667 4.104 -8.883 1.00 0.00 O ATOM 0 H GLY A 7 -1.921 0.798 -9.490 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.662 2.089 -8.827 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.258 2.548 -10.246 1.00 0.00 H new ATOM 97 N ARG A 8 -1.348 2.749 -7.126 1.00 0.00 N ATOM 98 CA ARG A 8 -2.100 3.596 -6.208 1.00 0.00 C ATOM 99 C ARG A 8 -1.288 3.859 -4.952 1.00 0.00 C ATOM 100 O ARG A 8 -1.837 4.057 -3.874 1.00 0.00 O ATOM 101 CB ARG A 8 -3.451 2.964 -5.845 1.00 0.00 C ATOM 102 CG ARG A 8 -3.380 1.477 -5.537 1.00 0.00 C ATOM 103 CD ARG A 8 -4.218 1.115 -4.323 1.00 0.00 C ATOM 104 NE ARG A 8 -4.584 -0.302 -4.317 1.00 0.00 N ATOM 105 CZ ARG A 8 -5.809 -0.763 -4.596 1.00 0.00 C ATOM 106 NH1 ARG A 8 -6.802 0.085 -4.851 1.00 0.00 N ATOM 107 NH2 ARG A 8 -6.042 -2.067 -4.601 1.00 0.00 N ATOM 0 H ARG A 8 -0.979 1.895 -6.709 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.297 4.543 -6.710 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.862 3.484 -4.979 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.146 3.120 -6.670 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.726 0.909 -6.401 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.343 1.191 -5.362 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.663 1.351 -3.415 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.122 1.724 -4.311 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.859 -0.981 -4.085 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.631 1.090 -4.834 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.734 -0.270 -5.063 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.287 -2.721 -4.392 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.976 -2.417 -4.814 1.00 0.00 H new ATOM 121 N CYS A 9 0.029 3.845 -5.103 1.00 0.00 N ATOM 122 CA CYS A 9 0.930 4.125 -3.990 1.00 0.00 C ATOM 123 C CYS A 9 1.628 5.465 -4.199 1.00 0.00 C ATOM 124 O CYS A 9 2.267 6.001 -3.295 1.00 0.00 O ATOM 125 CB CYS A 9 1.971 3.010 -3.858 1.00 0.00 C ATOM 126 SG CYS A 9 2.049 1.892 -5.297 1.00 0.00 S ATOM 0 H CYS A 9 0.499 3.643 -5.985 1.00 0.00 H new ATOM 0 HA CYS A 9 0.344 4.172 -3.072 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.952 3.460 -3.707 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.749 2.423 -2.967 1.00 0.00 H new ATOM 131 N THR A 10 1.495 6.000 -5.405 1.00 0.00 N ATOM 132 CA THR A 10 2.142 7.248 -5.776 1.00 0.00 C ATOM 133 C THR A 10 1.259 8.453 -5.457 1.00 0.00 C ATOM 134 O THR A 10 1.712 9.599 -5.488 1.00 0.00 O ATOM 135 CB THR A 10 2.464 7.235 -7.277 1.00 0.00 C ATOM 136 OG1 THR A 10 1.785 6.128 -7.893 1.00 0.00 O ATOM 137 CG2 THR A 10 3.963 7.110 -7.510 1.00 0.00 C ATOM 0 H THR A 10 0.938 5.582 -6.150 1.00 0.00 H new ATOM 0 HA THR A 10 3.061 7.336 -5.196 1.00 0.00 H new ATOM 0 HB THR A 10 2.127 8.173 -7.718 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.985 6.115 -8.852 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.165 7.103 -8.581 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.475 7.955 -7.050 1.00 0.00 H new ATOM 0 HG23 THR A 10 4.324 6.182 -7.067 1.00 0.00 H new ATOM 145 N GLU A 11 -0.005 8.184 -5.155 1.00 0.00 N ATOM 146 CA GLU A 11 -0.969 9.239 -4.878 1.00 0.00 C ATOM 147 C GLU A 11 -1.109 9.461 -3.377 1.00 0.00 C ATOM 148 O GLU A 11 -1.586 10.507 -2.934 1.00 0.00 O ATOM 149 CB GLU A 11 -2.331 8.886 -5.481 1.00 0.00 C ATOM 150 CG GLU A 11 -2.249 8.345 -6.900 1.00 0.00 C ATOM 151 CD GLU A 11 -1.802 9.391 -7.902 1.00 0.00 C ATOM 152 OE1 GLU A 11 -1.912 10.602 -7.602 1.00 0.00 O ATOM 153 OE2 GLU A 11 -1.347 9.011 -9.001 1.00 0.00 O ATOM 0 H GLU A 11 -0.387 7.240 -5.096 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.606 10.160 -5.334 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.818 8.146 -4.847 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.962 9.775 -5.476 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.555 7.505 -6.924 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.225 7.960 -7.194 1.00 0.00 H new ATOM 160 N GLY A 12 -0.678 8.480 -2.604 1.00 0.00 N ATOM 161 CA GLY A 12 -0.813 8.555 -1.168 1.00 0.00 C ATOM 162 C GLY A 12 -1.669 7.432 -0.634 1.00 0.00 C ATOM 163 O GLY A 12 -2.096 6.560 -1.392 1.00 0.00 O ATOM 0 H GLY A 12 -0.235 7.628 -2.948 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.173 8.513 -0.706 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.254 9.513 -0.892 1.00 0.00 H new ATOM 167 N PHE A 13 -1.917 7.445 0.665 1.00 0.00 N ATOM 168 CA PHE A 13 -2.735 6.419 1.288 1.00 0.00 C ATOM 169 C PHE A 13 -4.214 6.730 1.108 1.00 0.00 C ATOM 170 O PHE A 13 -4.742 7.665 1.713 1.00 0.00 O ATOM 171 CB PHE A 13 -2.402 6.291 2.777 1.00 0.00 C ATOM 172 CG PHE A 13 -2.869 5.001 3.393 1.00 0.00 C ATOM 173 CD1 PHE A 13 -4.213 4.786 3.649 1.00 0.00 C ATOM 174 CD2 PHE A 13 -1.964 4.006 3.720 1.00 0.00 C ATOM 175 CE1 PHE A 13 -4.645 3.606 4.220 1.00 0.00 C ATOM 176 CE2 PHE A 13 -2.389 2.823 4.292 1.00 0.00 C ATOM 177 CZ PHE A 13 -3.730 2.622 4.539 1.00 0.00 C ATOM 0 H PHE A 13 -1.564 8.154 1.308 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.516 5.469 0.800 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.323 6.376 2.907 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.855 7.124 3.314 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.932 5.552 3.399 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.912 4.157 3.525 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.696 3.453 4.417 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.672 2.056 4.545 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.065 1.696 4.982 1.00 0.00 H new ATOM 187 N ASN A 14 -4.869 5.955 0.262 1.00 0.00 N ATOM 188 CA ASN A 14 -6.309 6.069 0.084 1.00 0.00 C ATOM 189 C ASN A 14 -7.029 5.367 1.218 1.00 0.00 C ATOM 190 O ASN A 14 -7.276 4.171 1.148 1.00 0.00 O ATOM 191 CB ASN A 14 -6.757 5.451 -1.239 1.00 0.00 C ATOM 192 CG ASN A 14 -6.893 6.474 -2.343 1.00 0.00 C ATOM 193 OD1 ASN A 14 -6.014 6.614 -3.191 1.00 0.00 O ATOM 194 ND2 ASN A 14 -8.003 7.188 -2.344 1.00 0.00 N ATOM 0 H ASN A 14 -4.428 5.238 -0.314 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.557 7.130 0.079 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.038 4.689 -1.541 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -7.713 4.948 -1.095 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.158 7.889 -3.068 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.706 7.038 -1.620 1.00 0.00 H new ATOM 201 N VAL A 15 -7.388 6.105 2.253 1.00 0.00 N ATOM 202 CA VAL A 15 -8.046 5.505 3.408 1.00 0.00 C ATOM 203 C VAL A 15 -9.550 5.428 3.185 1.00 0.00 C ATOM 204 O VAL A 15 -10.343 5.593 4.112 1.00 0.00 O ATOM 205 CB VAL A 15 -7.762 6.271 4.722 1.00 0.00 C ATOM 206 CG1 VAL A 15 -7.437 5.297 5.845 1.00 0.00 C ATOM 207 CG2 VAL A 15 -6.632 7.277 4.547 1.00 0.00 C ATOM 0 H VAL A 15 -7.239 7.112 2.321 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.632 4.502 3.513 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.663 6.825 4.986 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.240 5.852 6.762 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -8.282 4.627 6.001 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -6.556 4.714 5.577 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.459 7.797 5.489 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.723 6.755 4.248 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.904 8.000 3.778 1.00 0.00 H new ATOM 217 N ASP A 16 -9.933 5.168 1.941 1.00 0.00 N ATOM 218 CA ASP A 16 -11.338 5.132 1.566 1.00 0.00 C ATOM 219 C ASP A 16 -11.645 3.969 0.631 1.00 0.00 C ATOM 220 O ASP A 16 -12.809 3.638 0.413 1.00 0.00 O ATOM 221 CB ASP A 16 -11.737 6.444 0.883 1.00 0.00 C ATOM 222 CG ASP A 16 -11.400 6.452 -0.599 1.00 0.00 C ATOM 223 OD1 ASP A 16 -10.227 6.685 -0.942 1.00 0.00 O ATOM 224 OD2 ASP A 16 -12.311 6.239 -1.431 1.00 0.00 O ATOM 0 H ASP A 16 -9.287 4.979 1.174 1.00 0.00 H new ATOM 0 HA ASP A 16 -11.914 4.997 2.482 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -12.807 6.606 1.010 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -11.229 7.275 1.373 1.00 0.00 H new ATOM 229 N LYS A 17 -10.614 3.341 0.081 1.00 0.00 N ATOM 230 CA LYS A 17 -10.823 2.363 -0.972 1.00 0.00 C ATOM 231 C LYS A 17 -10.941 0.945 -0.419 1.00 0.00 C ATOM 232 O LYS A 17 -11.013 0.736 0.793 1.00 0.00 O ATOM 233 CB LYS A 17 -9.697 2.439 -2.007 1.00 0.00 C ATOM 234 CG LYS A 17 -10.067 3.226 -3.258 1.00 0.00 C ATOM 235 CD LYS A 17 -11.376 2.739 -3.865 1.00 0.00 C ATOM 236 CE LYS A 17 -12.249 3.895 -4.339 1.00 0.00 C ATOM 237 NZ LYS A 17 -13.118 4.441 -3.257 1.00 0.00 N ATOM 0 H LYS A 17 -9.640 3.490 0.343 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.768 2.606 -1.457 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.822 2.897 -1.546 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.412 1.427 -2.296 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.153 4.284 -3.010 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.269 3.135 -3.994 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.163 2.078 -4.705 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.922 2.151 -3.127 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.612 4.691 -4.725 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.874 3.558 -5.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.945 4.909 -3.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.436 3.665 -2.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.580 5.130 -2.694 1.00 0.00 H new ATOM 251 N LYS A 18 -10.973 -0.023 -1.330 1.00 0.00 N ATOM 252 CA LYS A 18 -11.101 -1.430 -0.969 1.00 0.00 C ATOM 253 C LYS A 18 -9.743 -2.001 -0.583 1.00 0.00 C ATOM 254 O LYS A 18 -9.647 -3.055 0.049 1.00 0.00 O ATOM 255 CB LYS A 18 -11.689 -2.223 -2.141 1.00 0.00 C ATOM 256 CG LYS A 18 -13.209 -2.164 -2.227 1.00 0.00 C ATOM 257 CD LYS A 18 -13.694 -0.848 -2.820 1.00 0.00 C ATOM 258 CE LYS A 18 -13.997 -0.972 -4.306 1.00 0.00 C ATOM 259 NZ LYS A 18 -15.084 -1.952 -4.579 1.00 0.00 N ATOM 0 H LYS A 18 -10.911 0.145 -2.334 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.772 -1.512 -0.114 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.267 -1.843 -3.072 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.380 -3.265 -2.053 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.570 -2.992 -2.837 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.634 -2.292 -1.232 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -14.590 -0.521 -2.293 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.936 -0.080 -2.667 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.283 0.004 -4.699 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.094 -1.277 -4.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -15.533 -1.727 -5.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.685 -2.912 -4.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.794 -1.903 -3.821 1.00 0.00 H new ATOM 273 N CYS A 19 -8.699 -1.290 -0.972 1.00 0.00 N ATOM 274 CA CYS A 19 -7.335 -1.693 -0.685 1.00 0.00 C ATOM 275 C CYS A 19 -6.415 -0.500 -0.872 1.00 0.00 C ATOM 276 O CYS A 19 -6.620 0.308 -1.781 1.00 0.00 O ATOM 277 CB CYS A 19 -6.912 -2.845 -1.591 1.00 0.00 C ATOM 278 SG CYS A 19 -5.515 -3.813 -0.947 1.00 0.00 S ATOM 0 H CYS A 19 -8.774 -0.418 -1.495 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.271 -2.041 0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.764 -3.509 -1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.644 -2.446 -2.569 1.00 0.00 H new ATOM 283 N GLN A 20 -5.415 -0.381 -0.012 1.00 0.00 N ATOM 284 CA GLN A 20 -4.590 0.817 0.018 1.00 0.00 C ATOM 285 C GLN A 20 -3.109 0.472 -0.078 1.00 0.00 C ATOM 286 O GLN A 20 -2.684 -0.607 0.341 1.00 0.00 O ATOM 287 CB GLN A 20 -4.849 1.618 1.304 1.00 0.00 C ATOM 288 CG GLN A 20 -5.835 0.967 2.278 1.00 0.00 C ATOM 289 CD GLN A 20 -7.299 1.246 1.960 1.00 0.00 C ATOM 290 OE1 GLN A 20 -7.666 1.525 0.821 1.00 0.00 O ATOM 291 NE2 GLN A 20 -8.150 1.162 2.972 1.00 0.00 N ATOM 0 H GLN A 20 -5.156 -1.094 0.670 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.861 1.424 -0.846 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.900 1.771 1.818 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.226 2.604 1.032 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.673 -0.111 2.276 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.620 1.320 3.287 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.811 0.928 3.905 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.144 1.331 2.818 1.00 0.00 H new ATOM 300 N CYS A 21 -2.326 1.386 -0.643 1.00 0.00 N ATOM 301 CA CYS A 21 -0.875 1.238 -0.677 1.00 0.00 C ATOM 302 C CYS A 21 -0.201 2.590 -0.469 1.00 0.00 C ATOM 303 O CYS A 21 -0.375 3.503 -1.270 1.00 0.00 O ATOM 304 CB CYS A 21 -0.435 0.673 -2.030 1.00 0.00 C ATOM 305 SG CYS A 21 -1.017 -1.017 -2.389 1.00 0.00 S ATOM 0 H CYS A 21 -2.673 2.238 -1.084 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.583 0.556 0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.791 1.338 -2.817 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.654 0.682 -2.073 1.00 0.00 H new ATOM 310 N ASP A 22 0.563 2.709 0.608 1.00 0.00 N ATOM 311 CA ASP A 22 1.410 3.876 0.842 1.00 0.00 C ATOM 312 C ASP A 22 2.583 3.472 1.726 1.00 0.00 C ATOM 313 O ASP A 22 2.696 2.306 2.102 1.00 0.00 O ATOM 314 CB ASP A 22 0.618 5.006 1.502 1.00 0.00 C ATOM 315 CG ASP A 22 1.370 6.326 1.498 1.00 0.00 C ATOM 316 OD1 ASP A 22 1.372 7.015 0.464 1.00 0.00 O ATOM 317 OD2 ASP A 22 1.979 6.662 2.534 1.00 0.00 O ATOM 0 H ASP A 22 0.615 2.004 1.343 1.00 0.00 H new ATOM 0 HA ASP A 22 1.779 4.242 -0.116 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.331 5.131 0.982 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.384 4.729 2.530 1.00 0.00 H new ATOM 322 N GLU A 23 3.434 4.422 2.079 1.00 0.00 N ATOM 323 CA GLU A 23 4.423 4.206 3.121 1.00 0.00 C ATOM 324 C GLU A 23 3.706 4.082 4.466 1.00 0.00 C ATOM 325 O GLU A 23 4.160 3.387 5.373 1.00 0.00 O ATOM 326 CB GLU A 23 5.423 5.364 3.158 1.00 0.00 C ATOM 327 CG GLU A 23 6.445 5.242 4.273 1.00 0.00 C ATOM 328 CD GLU A 23 7.021 6.578 4.689 1.00 0.00 C ATOM 329 OE1 GLU A 23 7.882 7.114 3.965 1.00 0.00 O ATOM 330 OE2 GLU A 23 6.624 7.092 5.754 1.00 0.00 O ATOM 0 H GLU A 23 3.459 5.351 1.658 1.00 0.00 H new ATOM 0 HA GLU A 23 4.975 3.289 2.914 1.00 0.00 H new ATOM 0 HB2 GLU A 23 5.944 5.415 2.202 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.879 6.301 3.275 1.00 0.00 H new ATOM 0 HG2 GLU A 23 5.979 4.768 5.137 1.00 0.00 H new ATOM 0 HG3 GLU A 23 7.254 4.588 3.948 1.00 0.00 H new ATOM 337 N LEU A 24 2.557 4.746 4.568 1.00 0.00 N ATOM 338 CA LEU A 24 1.728 4.693 5.772 1.00 0.00 C ATOM 339 C LEU A 24 0.938 3.388 5.851 1.00 0.00 C ATOM 340 O LEU A 24 0.021 3.257 6.664 1.00 0.00 O ATOM 341 CB LEU A 24 0.752 5.869 5.797 1.00 0.00 C ATOM 342 CG LEU A 24 1.403 7.244 5.904 1.00 0.00 C ATOM 343 CD1 LEU A 24 0.621 8.270 5.098 1.00 0.00 C ATOM 344 CD2 LEU A 24 1.508 7.673 7.359 1.00 0.00 C ATOM 0 H LEU A 24 2.176 5.332 3.825 1.00 0.00 H new ATOM 0 HA LEU A 24 2.398 4.748 6.630 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.147 5.839 4.891 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.071 5.739 6.639 1.00 0.00 H new ATOM 0 HG LEU A 24 2.410 7.180 5.492 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.101 9.245 5.187 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.600 7.970 4.050 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.398 8.331 5.479 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.975 8.656 7.416 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.511 7.719 7.798 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.113 6.952 7.908 1.00 0.00 H new ATOM 356 N CYS A 25 1.291 2.430 5.002 1.00 0.00 N ATOM 357 CA CYS A 25 0.628 1.134 4.978 1.00 0.00 C ATOM 358 C CYS A 25 0.706 0.452 6.342 1.00 0.00 C ATOM 359 O CYS A 25 -0.282 -0.108 6.815 1.00 0.00 O ATOM 360 CB CYS A 25 1.247 0.250 3.887 1.00 0.00 C ATOM 361 SG CYS A 25 1.867 -1.366 4.462 1.00 0.00 S ATOM 0 H CYS A 25 2.039 2.529 4.316 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.426 1.288 4.748 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.500 0.080 3.111 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.070 0.794 3.424 1.00 0.00 H new ATOM 366 N SER A 26 1.870 0.520 6.976 1.00 0.00 N ATOM 367 CA SER A 26 2.071 -0.090 8.281 1.00 0.00 C ATOM 368 C SER A 26 1.387 0.722 9.378 1.00 0.00 C ATOM 369 O SER A 26 0.993 0.182 10.413 1.00 0.00 O ATOM 370 CB SER A 26 3.565 -0.200 8.559 1.00 0.00 C ATOM 371 OG SER A 26 4.312 0.331 7.473 1.00 0.00 O ATOM 0 H SER A 26 2.692 0.995 6.604 1.00 0.00 H new ATOM 0 HA SER A 26 1.625 -1.085 8.277 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.811 0.337 9.475 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.836 -1.244 8.719 1.00 0.00 H new ATOM 0 HG SER A 26 4.347 1.308 7.546 1.00 0.00 H new ATOM 377 N TYR A 27 1.240 2.020 9.136 1.00 0.00 N ATOM 378 CA TYR A 27 0.625 2.923 10.101 1.00 0.00 C ATOM 379 C TYR A 27 -0.859 2.598 10.264 1.00 0.00 C ATOM 380 O TYR A 27 -1.371 2.542 11.379 1.00 0.00 O ATOM 381 CB TYR A 27 0.822 4.377 9.647 1.00 0.00 C ATOM 382 CG TYR A 27 -0.079 5.390 10.328 1.00 0.00 C ATOM 383 CD1 TYR A 27 0.103 5.736 11.663 1.00 0.00 C ATOM 384 CD2 TYR A 27 -1.105 6.012 9.626 1.00 0.00 C ATOM 385 CE1 TYR A 27 -0.715 6.667 12.275 1.00 0.00 C ATOM 386 CE2 TYR A 27 -1.924 6.940 10.234 1.00 0.00 C ATOM 387 CZ TYR A 27 -1.728 7.265 11.555 1.00 0.00 C ATOM 388 OH TYR A 27 -2.547 8.193 12.157 1.00 0.00 O ATOM 0 H TYR A 27 1.541 2.473 8.273 1.00 0.00 H new ATOM 0 HA TYR A 27 1.105 2.793 11.071 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.860 4.659 9.824 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.656 4.431 8.571 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.895 5.270 12.230 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.263 5.764 8.587 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.562 6.925 13.312 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.718 7.411 9.673 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.207 8.517 11.509 1.00 0.00 H new ATOM 398 N TYR A 28 -1.539 2.372 9.149 1.00 0.00 N ATOM 399 CA TYR A 28 -2.954 2.020 9.182 1.00 0.00 C ATOM 400 C TYR A 28 -3.138 0.506 9.246 1.00 0.00 C ATOM 401 O TYR A 28 -4.221 0.018 9.577 1.00 0.00 O ATOM 402 CB TYR A 28 -3.665 2.554 7.939 1.00 0.00 C ATOM 403 CG TYR A 28 -3.969 4.035 7.975 1.00 0.00 C ATOM 404 CD1 TYR A 28 -4.894 4.553 8.869 1.00 0.00 C ATOM 405 CD2 TYR A 28 -3.338 4.911 7.102 1.00 0.00 C ATOM 406 CE1 TYR A 28 -5.178 5.905 8.898 1.00 0.00 C ATOM 407 CE2 TYR A 28 -3.613 6.264 7.122 1.00 0.00 C ATOM 408 CZ TYR A 28 -4.537 6.755 8.020 1.00 0.00 C ATOM 409 OH TYR A 28 -4.819 8.103 8.048 1.00 0.00 O ATOM 0 H TYR A 28 -1.137 2.425 8.213 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.386 2.471 10.075 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.048 2.344 7.065 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.599 2.008 7.808 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -5.401 3.889 9.554 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.619 4.527 6.394 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.897 6.294 9.603 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.108 6.932 6.440 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.284 8.563 7.368 1.00 0.00 H new ATOM 419 N GLN A 29 -2.067 -0.222 8.929 1.00 0.00 N ATOM 420 CA GLN A 29 -2.109 -1.679 8.818 1.00 0.00 C ATOM 421 C GLN A 29 -3.161 -2.097 7.800 1.00 0.00 C ATOM 422 O GLN A 29 -4.063 -2.882 8.097 1.00 0.00 O ATOM 423 CB GLN A 29 -2.384 -2.328 10.175 1.00 0.00 C ATOM 424 CG GLN A 29 -1.137 -2.518 11.024 1.00 0.00 C ATOM 425 CD GLN A 29 -1.238 -1.829 12.367 1.00 0.00 C ATOM 426 OE1 GLN A 29 -2.010 -2.236 13.231 1.00 0.00 O ATOM 427 NE2 GLN A 29 -0.462 -0.775 12.552 1.00 0.00 N ATOM 0 H GLN A 29 -1.149 0.181 8.743 1.00 0.00 H new ATOM 0 HA GLN A 29 -1.133 -2.024 8.476 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -3.097 -1.713 10.724 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -2.856 -3.298 10.015 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -0.966 -3.583 11.178 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.272 -2.131 10.485 1.00 0.00 H new ATOM 0 HE21 GLN A 29 0.166 -0.468 11.810 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.492 -0.269 13.437 1.00 0.00 H new ATOM 436 N SER A 30 -3.042 -1.548 6.597 1.00 0.00 N ATOM 437 CA SER A 30 -3.985 -1.824 5.526 1.00 0.00 C ATOM 438 C SER A 30 -3.316 -1.619 4.171 1.00 0.00 C ATOM 439 O SER A 30 -3.507 -0.599 3.516 1.00 0.00 O ATOM 440 CB SER A 30 -5.219 -0.924 5.652 1.00 0.00 C ATOM 441 OG SER A 30 -5.826 -1.070 6.927 1.00 0.00 O ATOM 0 H SER A 30 -2.294 -0.904 6.340 1.00 0.00 H new ATOM 0 HA SER A 30 -4.307 -2.862 5.605 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.932 0.116 5.499 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.938 -1.175 4.872 1.00 0.00 H new ATOM 0 HG SER A 30 -6.610 -0.485 6.985 1.00 0.00 H new ATOM 447 N CYS A 31 -2.501 -2.579 3.781 1.00 0.00 N ATOM 448 CA CYS A 31 -1.848 -2.550 2.482 1.00 0.00 C ATOM 449 C CYS A 31 -2.140 -3.826 1.711 1.00 0.00 C ATOM 450 O CYS A 31 -2.326 -4.889 2.307 1.00 0.00 O ATOM 451 CB CYS A 31 -0.338 -2.389 2.651 1.00 0.00 C ATOM 452 SG CYS A 31 0.236 -2.567 4.372 1.00 0.00 S ATOM 0 H CYS A 31 -2.272 -3.396 4.348 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.239 -1.700 1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.168 -3.129 2.031 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.043 -1.407 2.280 1.00 0.00 H new ATOM 457 N CYS A 32 -2.199 -3.716 0.393 1.00 0.00 N ATOM 458 CA CYS A 32 -2.368 -4.883 -0.461 1.00 0.00 C ATOM 459 C CYS A 32 -1.099 -5.729 -0.469 1.00 0.00 C ATOM 460 O CYS A 32 -0.001 -5.222 -0.237 1.00 0.00 O ATOM 461 CB CYS A 32 -2.716 -4.460 -1.886 1.00 0.00 C ATOM 462 SG CYS A 32 -3.923 -3.104 -1.982 1.00 0.00 S ATOM 0 H CYS A 32 -2.132 -2.831 -0.109 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.188 -5.479 -0.060 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.802 -4.156 -2.397 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.110 -5.322 -2.424 1.00 0.00 H new ATOM 467 N THR A 33 -1.256 -7.017 -0.740 1.00 0.00 N ATOM 468 CA THR A 33 -0.137 -7.945 -0.758 1.00 0.00 C ATOM 469 C THR A 33 0.852 -7.614 -1.878 1.00 0.00 C ATOM 470 O THR A 33 2.046 -7.876 -1.762 1.00 0.00 O ATOM 471 CB THR A 33 -0.643 -9.386 -0.937 1.00 0.00 C ATOM 472 OG1 THR A 33 -2.077 -9.382 -1.033 1.00 0.00 O ATOM 473 CG2 THR A 33 -0.211 -10.263 0.227 1.00 0.00 C ATOM 0 H THR A 33 -2.157 -7.445 -0.952 1.00 0.00 H new ATOM 0 HA THR A 33 0.380 -7.851 0.197 1.00 0.00 H new ATOM 0 HB THR A 33 -0.212 -9.793 -1.852 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.400 -10.300 -1.149 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.582 -11.277 0.076 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.877 -10.280 0.286 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.618 -9.862 1.155 1.00 0.00 H new ATOM 481 N ASP A 34 0.349 -7.023 -2.954 1.00 0.00 N ATOM 482 CA ASP A 34 1.182 -6.681 -4.102 1.00 0.00 C ATOM 483 C ASP A 34 1.728 -5.264 -3.979 1.00 0.00 C ATOM 484 O ASP A 34 2.121 -4.654 -4.974 1.00 0.00 O ATOM 485 CB ASP A 34 0.397 -6.811 -5.416 1.00 0.00 C ATOM 486 CG ASP A 34 -1.018 -7.313 -5.216 1.00 0.00 C ATOM 487 OD1 ASP A 34 -1.837 -6.572 -4.635 1.00 0.00 O ATOM 488 OD2 ASP A 34 -1.312 -8.459 -5.623 1.00 0.00 O ATOM 0 H ASP A 34 -0.634 -6.770 -3.057 1.00 0.00 H new ATOM 0 HA ASP A 34 2.015 -7.384 -4.116 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.365 -5.840 -5.911 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.927 -7.491 -6.083 1.00 0.00 H new ATOM 493 N TYR A 35 1.768 -4.749 -2.758 1.00 0.00 N ATOM 494 CA TYR A 35 2.288 -3.414 -2.514 1.00 0.00 C ATOM 495 C TYR A 35 3.771 -3.385 -2.844 1.00 0.00 C ATOM 496 O TYR A 35 4.260 -2.505 -3.551 1.00 0.00 O ATOM 497 CB TYR A 35 2.061 -3.014 -1.052 1.00 0.00 C ATOM 498 CG TYR A 35 2.854 -1.801 -0.619 1.00 0.00 C ATOM 499 CD1 TYR A 35 2.688 -0.584 -1.260 1.00 0.00 C ATOM 500 CD2 TYR A 35 3.762 -1.872 0.431 1.00 0.00 C ATOM 501 CE1 TYR A 35 3.410 0.526 -0.883 1.00 0.00 C ATOM 502 CE2 TYR A 35 4.490 -0.761 0.817 1.00 0.00 C ATOM 503 CZ TYR A 35 4.305 0.438 0.160 1.00 0.00 C ATOM 504 OH TYR A 35 5.026 1.545 0.540 1.00 0.00 O ATOM 0 H TYR A 35 1.446 -5.237 -1.922 1.00 0.00 H new ATOM 0 HA TYR A 35 1.763 -2.701 -3.149 1.00 0.00 H new ATOM 0 HB2 TYR A 35 1.000 -2.816 -0.900 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.323 -3.855 -0.410 1.00 0.00 H new ATOM 0 HD1 TYR A 35 1.979 -0.505 -2.071 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.901 -2.807 0.953 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.275 1.463 -1.403 1.00 0.00 H new ATOM 0 HE2 TYR A 35 5.199 -0.832 1.628 1.00 0.00 H new ATOM 0 HH TYR A 35 5.611 1.313 1.291 1.00 0.00 H new ATOM 514 N THR A 36 4.474 -4.377 -2.346 1.00 0.00 N ATOM 515 CA THR A 36 5.894 -4.487 -2.566 1.00 0.00 C ATOM 516 C THR A 36 6.192 -4.931 -3.987 1.00 0.00 C ATOM 517 O THR A 36 7.219 -4.574 -4.554 1.00 0.00 O ATOM 518 CB THR A 36 6.497 -5.475 -1.568 1.00 0.00 C ATOM 519 OG1 THR A 36 5.485 -6.397 -1.136 1.00 0.00 O ATOM 520 CG2 THR A 36 7.045 -4.727 -0.372 1.00 0.00 C ATOM 0 H THR A 36 4.077 -5.127 -1.779 1.00 0.00 H new ATOM 0 HA THR A 36 6.343 -3.505 -2.418 1.00 0.00 H new ATOM 0 HB THR A 36 7.307 -6.023 -2.049 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.047 -6.792 -1.919 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.473 -5.437 0.336 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.817 -4.031 -0.701 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.240 -4.174 0.111 1.00 0.00 H new ATOM 528 N ALA A 37 5.272 -5.697 -4.557 1.00 0.00 N ATOM 529 CA ALA A 37 5.437 -6.236 -5.899 1.00 0.00 C ATOM 530 C ALA A 37 5.353 -5.145 -6.964 1.00 0.00 C ATOM 531 O ALA A 37 6.117 -5.154 -7.930 1.00 0.00 O ATOM 532 CB ALA A 37 4.386 -7.304 -6.162 1.00 0.00 C ATOM 0 H ALA A 37 4.396 -5.961 -4.106 1.00 0.00 H new ATOM 0 HA ALA A 37 6.431 -6.679 -5.959 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.516 -7.702 -7.168 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.496 -8.109 -5.436 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.392 -6.866 -6.071 1.00 0.00 H new ATOM 538 N GLU A 38 4.427 -4.212 -6.784 1.00 0.00 N ATOM 539 CA GLU A 38 4.196 -3.174 -7.779 1.00 0.00 C ATOM 540 C GLU A 38 4.902 -1.872 -7.418 1.00 0.00 C ATOM 541 O GLU A 38 5.625 -1.303 -8.238 1.00 0.00 O ATOM 542 CB GLU A 38 2.700 -2.926 -7.945 1.00 0.00 C ATOM 543 CG GLU A 38 2.001 -3.996 -8.766 1.00 0.00 C ATOM 544 CD GLU A 38 2.483 -4.045 -10.202 1.00 0.00 C ATOM 545 OE1 GLU A 38 2.901 -2.999 -10.737 1.00 0.00 O ATOM 546 OE2 GLU A 38 2.429 -5.139 -10.809 1.00 0.00 O ATOM 0 H GLU A 38 3.826 -4.153 -5.962 1.00 0.00 H new ATOM 0 HA GLU A 38 4.613 -3.527 -8.722 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.236 -2.873 -6.960 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.550 -1.957 -8.421 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.163 -4.968 -8.300 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.927 -3.812 -8.755 1.00 0.00 H new ATOM 553 N CYS A 39 4.701 -1.396 -6.192 1.00 0.00 N ATOM 554 CA CYS A 39 5.285 -0.128 -5.774 1.00 0.00 C ATOM 555 C CYS A 39 6.787 -0.287 -5.549 1.00 0.00 C ATOM 556 O CYS A 39 7.559 0.630 -5.824 1.00 0.00 O ATOM 557 CB CYS A 39 4.593 0.390 -4.511 1.00 0.00 C ATOM 558 SG CYS A 39 2.779 0.161 -4.523 1.00 0.00 S ATOM 0 H CYS A 39 4.144 -1.865 -5.478 1.00 0.00 H new ATOM 0 HA CYS A 39 5.134 0.606 -6.566 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.009 -0.121 -3.643 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.816 1.450 -4.394 1.00 0.00 H new ATOM 563 N LYS A 40 7.181 -1.463 -5.058 1.00 0.00 N ATOM 564 CA LYS A 40 8.591 -1.829 -4.905 1.00 0.00 C ATOM 565 C LYS A 40 9.383 -0.771 -4.138 1.00 0.00 C ATOM 566 O LYS A 40 10.162 -0.014 -4.719 1.00 0.00 O ATOM 567 CB LYS A 40 9.230 -2.082 -6.275 1.00 0.00 C ATOM 568 CG LYS A 40 10.498 -2.926 -6.216 1.00 0.00 C ATOM 569 CD LYS A 40 10.216 -4.343 -5.728 1.00 0.00 C ATOM 570 CE LYS A 40 9.298 -5.094 -6.683 1.00 0.00 C ATOM 571 NZ LYS A 40 9.908 -6.359 -7.169 1.00 0.00 N ATOM 0 H LYS A 40 6.532 -2.189 -4.755 1.00 0.00 H new ATOM 0 HA LYS A 40 8.623 -2.747 -4.319 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.504 -2.579 -6.918 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.464 -1.124 -6.739 1.00 0.00 H new ATOM 0 HG2 LYS A 40 10.953 -2.967 -7.206 1.00 0.00 H new ATOM 0 HG3 LYS A 40 11.220 -2.450 -5.552 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.155 -4.886 -5.624 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.759 -4.303 -4.739 1.00 0.00 H new ATOM 0 HE2 LYS A 40 8.357 -5.316 -6.180 1.00 0.00 H new ATOM 0 HE3 LYS A 40 9.062 -4.456 -7.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.248 -6.836 -7.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 10.793 -6.147 -7.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.110 -6.980 -6.360 1.00 0.00 H new ATOM 585 N PRO A 41 9.203 -0.723 -2.813 1.00 0.00 N ATOM 586 CA PRO A 41 9.946 0.188 -1.929 1.00 0.00 C ATOM 587 C PRO A 41 11.352 -0.334 -1.630 1.00 0.00 C ATOM 588 O PRO A 41 11.827 -0.253 -0.496 1.00 0.00 O ATOM 589 CB PRO A 41 9.099 0.167 -0.665 1.00 0.00 C ATOM 590 CG PRO A 41 8.594 -1.229 -0.630 1.00 0.00 C ATOM 591 CD PRO A 41 8.253 -1.556 -2.054 1.00 0.00 C ATOM 0 HA PRO A 41 10.091 1.178 -2.361 1.00 0.00 H new ATOM 0 HB2 PRO A 41 9.688 0.406 0.220 1.00 0.00 H new ATOM 0 HB3 PRO A 41 8.285 0.890 -0.712 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.348 -1.912 -0.238 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.720 -1.316 0.015 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.383 -2.617 -2.268 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.218 -1.308 -2.290 1.00 0.00 H new ATOM 599 N GLN A 42 11.967 -0.920 -2.656 1.00 0.00 N ATOM 600 CA GLN A 42 13.317 -1.497 -2.587 1.00 0.00 C ATOM 601 C GLN A 42 13.284 -2.875 -1.936 1.00 0.00 C ATOM 602 O GLN A 42 13.917 -3.812 -2.424 1.00 0.00 O ATOM 603 CB GLN A 42 14.299 -0.573 -1.856 1.00 0.00 C ATOM 604 CG GLN A 42 15.093 0.330 -2.788 1.00 0.00 C ATOM 605 CD GLN A 42 15.940 1.340 -2.037 1.00 0.00 C ATOM 606 OE1 GLN A 42 16.891 0.980 -1.344 1.00 0.00 O ATOM 607 NE2 GLN A 42 15.610 2.616 -2.175 1.00 0.00 N ATOM 0 H GLN A 42 11.537 -1.011 -3.577 1.00 0.00 H new ATOM 0 HA GLN A 42 13.675 -1.606 -3.611 1.00 0.00 H new ATOM 0 HB2 GLN A 42 13.746 0.045 -1.149 1.00 0.00 H new ATOM 0 HB3 GLN A 42 14.992 -1.180 -1.274 1.00 0.00 H new ATOM 0 HG2 GLN A 42 15.737 -0.282 -3.419 1.00 0.00 H new ATOM 0 HG3 GLN A 42 14.406 0.857 -3.450 1.00 0.00 H new ATOM 0 HE21 GLN A 42 14.815 2.877 -2.758 1.00 0.00 H new ATOM 0 HE22 GLN A 42 16.151 3.337 -1.698 1.00 0.00 H new ATOM 616 N VAL A 43 12.529 -2.971 -0.848 1.00 0.00 N ATOM 617 CA VAL A 43 12.312 -4.224 -0.121 1.00 0.00 C ATOM 618 C VAL A 43 13.518 -4.573 0.747 1.00 0.00 C ATOM 619 O VAL A 43 14.636 -4.712 0.253 1.00 0.00 O ATOM 620 CB VAL A 43 11.990 -5.407 -1.068 1.00 0.00 C ATOM 621 CG1 VAL A 43 11.900 -6.715 -0.294 1.00 0.00 C ATOM 622 CG2 VAL A 43 10.695 -5.148 -1.824 1.00 0.00 C ATOM 0 H VAL A 43 12.043 -2.174 -0.438 1.00 0.00 H new ATOM 0 HA VAL A 43 11.445 -4.061 0.519 1.00 0.00 H new ATOM 0 HB VAL A 43 12.803 -5.493 -1.789 1.00 0.00 H new ATOM 0 HG11 VAL A 43 11.673 -7.530 -0.982 1.00 0.00 H new ATOM 0 HG12 VAL A 43 12.851 -6.912 0.200 1.00 0.00 H new ATOM 0 HG13 VAL A 43 11.111 -6.641 0.454 1.00 0.00 H new ATOM 0 HG21 VAL A 43 10.485 -5.989 -2.484 1.00 0.00 H new ATOM 0 HG22 VAL A 43 9.876 -5.031 -1.114 1.00 0.00 H new ATOM 0 HG23 VAL A 43 10.795 -4.238 -2.416 1.00 0.00 H new ATOM 632 N THR A 44 13.279 -4.701 2.047 1.00 0.00 N ATOM 633 CA THR A 44 14.329 -5.041 2.992 1.00 0.00 C ATOM 634 C THR A 44 14.855 -6.457 2.752 1.00 0.00 C ATOM 635 O THR A 44 14.120 -7.439 2.878 1.00 0.00 O ATOM 636 CB THR A 44 13.817 -4.931 4.439 1.00 0.00 C ATOM 637 OG1 THR A 44 12.422 -4.582 4.446 1.00 0.00 O ATOM 638 CG2 THR A 44 14.614 -3.894 5.220 1.00 0.00 C ATOM 0 H THR A 44 12.360 -4.573 2.470 1.00 0.00 H new ATOM 0 HA THR A 44 15.143 -4.332 2.840 1.00 0.00 H new ATOM 0 HB THR A 44 13.947 -5.900 4.920 1.00 0.00 H new ATOM 0 HG1 THR A 44 12.106 -4.516 5.371 1.00 0.00 H new ATOM 0 HG21 THR A 44 14.233 -3.835 6.240 1.00 0.00 H new ATOM 0 HG22 THR A 44 15.665 -4.183 5.241 1.00 0.00 H new ATOM 0 HG23 THR A 44 14.515 -2.921 4.739 1.00 0.00 H new ATOM 646 N ARG A 45 16.131 -6.553 2.408 1.00 0.00 N ATOM 647 CA ARG A 45 16.770 -7.839 2.164 1.00 0.00 C ATOM 648 C ARG A 45 17.410 -8.365 3.445 1.00 0.00 C ATOM 649 O ARG A 45 18.617 -8.599 3.502 1.00 0.00 O ATOM 650 CB ARG A 45 17.826 -7.708 1.065 1.00 0.00 C ATOM 651 CG ARG A 45 17.243 -7.590 -0.330 1.00 0.00 C ATOM 652 CD ARG A 45 17.100 -8.949 -0.991 1.00 0.00 C ATOM 653 NE ARG A 45 15.701 -9.332 -1.152 1.00 0.00 N ATOM 654 CZ ARG A 45 14.970 -9.063 -2.234 1.00 0.00 C ATOM 655 NH1 ARG A 45 15.502 -8.408 -3.257 1.00 0.00 N ATOM 656 NH2 ARG A 45 13.702 -9.447 -2.289 1.00 0.00 N ATOM 0 H ARG A 45 16.748 -5.750 2.291 1.00 0.00 H new ATOM 0 HA ARG A 45 16.008 -8.547 1.836 1.00 0.00 H new ATOM 0 HB2 ARG A 45 18.441 -6.831 1.267 1.00 0.00 H new ATOM 0 HB3 ARG A 45 18.485 -8.575 1.102 1.00 0.00 H new ATOM 0 HG2 ARG A 45 16.268 -7.105 -0.278 1.00 0.00 H new ATOM 0 HG3 ARG A 45 17.883 -6.953 -0.940 1.00 0.00 H new ATOM 0 HD2 ARG A 45 17.586 -8.931 -1.967 1.00 0.00 H new ATOM 0 HD3 ARG A 45 17.615 -9.700 -0.392 1.00 0.00 H new ATOM 0 HE ARG A 45 15.254 -9.838 -0.388 1.00 0.00 H new ATOM 0 HH11 ARG A 45 16.476 -8.107 -3.219 1.00 0.00 H new ATOM 0 HH12 ARG A 45 14.937 -8.205 -4.082 1.00 0.00 H new ATOM 0 HH21 ARG A 45 13.286 -9.948 -1.504 1.00 0.00 H new ATOM 0 HH22 ARG A 45 13.142 -9.241 -3.117 1.00 0.00 H new ATOM 670 N GLY A 46 16.591 -8.539 4.473 1.00 0.00 N ATOM 671 CA GLY A 46 17.090 -9.018 5.748 1.00 0.00 C ATOM 672 C GLY A 46 16.100 -9.928 6.440 1.00 0.00 C ATOM 673 O GLY A 46 15.922 -9.859 7.656 1.00 0.00 O ATOM 0 H GLY A 46 15.588 -8.357 4.447 1.00 0.00 H new ATOM 0 HA2 GLY A 46 18.027 -9.553 5.592 1.00 0.00 H new ATOM 0 HA3 GLY A 46 17.312 -8.168 6.393 1.00 0.00 H new ATOM 677 N ASP A 47 15.450 -10.778 5.659 1.00 0.00 N ATOM 678 CA ASP A 47 14.475 -11.715 6.196 1.00 0.00 C ATOM 679 C ASP A 47 15.181 -12.957 6.720 1.00 0.00 C ATOM 680 O ASP A 47 15.980 -13.555 5.964 1.00 0.00 O ATOM 681 CB ASP A 47 13.455 -12.095 5.119 1.00 0.00 C ATOM 682 CG ASP A 47 12.470 -13.145 5.594 1.00 0.00 C ATOM 683 OD1 ASP A 47 11.701 -12.862 6.538 1.00 0.00 O ATOM 684 OD2 ASP A 47 12.454 -14.253 5.020 1.00 0.00 O ATOM 0 H ASP A 47 15.581 -10.838 4.649 1.00 0.00 H new ATOM 0 HA ASP A 47 13.945 -11.239 7.021 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.909 -11.204 4.810 1.00 0.00 H new ATOM 0 HB3 ASP A 47 13.982 -12.467 4.240 1.00 0.00 H new TER 689 ASP A 47