USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 431 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 7 SER OG : rot 114:sc= 0.938 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.958 K(o=0.96,f=-7.1!) USER MOD Single : A 18 THR OG1 : rot -76:sc= 0.214 USER MOD Single : A 20 LYS NZ :NH3+ -179:sc= 1.19 (180deg=1.17) USER MOD Single : A 26 GLN : amide:sc= 0.602 K(o=0.6,f=-3.1!) USER MOD Single : A 35 GLN : amide:sc= 0.837 K(o=0.84,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -112:sc= -0.107 USER MOD Single : A 43 LYS NZ :NH3+ 161:sc= 1.23 (180deg=1.09) USER MOD Single : A 52 MET CE :methyl -116:sc= 0 (180deg=-0.0104) USER MOD Single : A 58 THR OG1 : rot -63:sc= 0.457 USER MOD Single : A 60 GLN : amide:sc= 0.784 K(o=0.78,f=0) USER MOD Single : A 61 SER OG : rot -137:sc= 1.84 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0692 X(o=-0.069,f=-0.069) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 3 -19.375 1.997 6.169 1.00 1.00 N ATOM 32 CA GLU A 3 -17.924 2.049 6.111 1.00 1.00 C ATOM 33 C GLU A 3 -17.403 1.117 5.015 1.00 1.00 C ATOM 34 O GLU A 3 -18.091 0.183 4.610 1.00 1.00 O ATOM 35 CB GLU A 3 -17.309 1.697 7.467 1.00 1.00 C ATOM 36 CG GLU A 3 -16.446 2.846 7.992 1.00 1.00 C ATOM 37 CD GLU A 3 -17.311 4.044 8.393 1.00 1.00 C ATOM 38 OE1 GLU A 3 -18.072 3.959 9.368 1.00 1.00 O ATOM 39 OE2 GLU A 3 -17.171 5.089 7.651 1.00 1.00 O ATOM 0 HA GLU A 3 -17.626 3.068 5.866 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -18.101 1.475 8.183 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -16.703 0.796 7.373 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -15.867 2.507 8.851 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -15.732 3.149 7.226 1.00 1.00 H new ATOM 46 N CYS A 4 -16.190 1.406 4.566 1.00 1.00 N ATOM 47 CA CYS A 4 -15.555 0.585 3.549 1.00 1.00 C ATOM 48 C CYS A 4 -14.079 0.417 3.919 1.00 1.00 C ATOM 49 O CYS A 4 -13.430 1.370 4.346 1.00 1.00 O ATOM 50 CB CYS A 4 -15.726 1.183 2.150 1.00 1.00 C ATOM 51 SG CYS A 4 -17.461 1.320 1.583 1.00 1.00 S ATOM 0 H CYS A 4 -15.631 2.196 4.887 1.00 1.00 H new ATOM 0 HA CYS A 4 -16.035 -0.393 3.517 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -15.274 2.175 2.136 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -15.173 0.571 1.438 1.00 1.00 H new ATOM 56 N ASP A 5 -13.593 -0.803 3.743 1.00 1.00 N ATOM 57 CA ASP A 5 -12.196 -1.098 4.008 1.00 1.00 C ATOM 58 C ASP A 5 -11.340 -0.564 2.856 1.00 1.00 C ATOM 59 O ASP A 5 -10.143 -0.331 3.024 1.00 1.00 O ATOM 60 CB ASP A 5 -11.960 -2.605 4.113 1.00 1.00 C ATOM 61 CG ASP A 5 -12.652 -3.287 5.296 1.00 1.00 C ATOM 62 OD1 ASP A 5 -13.048 -2.489 6.229 1.00 1.00 O ATOM 63 OD2 ASP A 5 -12.805 -4.517 5.323 1.00 1.00 O ATOM 0 H ASP A 5 -14.143 -1.599 3.420 1.00 1.00 H new ATOM 0 HA ASP A 5 -11.925 -0.625 4.952 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -12.301 -3.076 3.191 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -10.887 -2.785 4.185 1.00 1.00 H new ATOM 68 N CYS A 6 -11.986 -0.387 1.714 1.00 1.00 N ATOM 69 CA CYS A 6 -11.319 0.187 0.558 1.00 1.00 C ATOM 70 C CYS A 6 -12.084 1.444 0.137 1.00 1.00 C ATOM 71 O CYS A 6 -13.263 1.592 0.454 1.00 1.00 O ATOM 72 CB CYS A 6 -11.202 -0.821 -0.587 1.00 1.00 C ATOM 73 SG CYS A 6 -10.453 -2.424 -0.123 1.00 1.00 S ATOM 0 H CYS A 6 -12.965 -0.631 1.564 1.00 1.00 H new ATOM 0 HA CYS A 6 -10.296 0.457 0.822 1.00 1.00 H new ATOM 0 HB2 CYS A 6 -12.196 -1.005 -0.994 1.00 1.00 H new ATOM 0 HB3 CYS A 6 -10.608 -0.376 -1.385 1.00 1.00 H new ATOM 78 N SER A 7 -11.382 2.316 -0.572 1.00 1.00 N ATOM 79 CA SER A 7 -12.003 3.512 -1.115 1.00 1.00 C ATOM 80 C SER A 7 -12.603 3.213 -2.490 1.00 1.00 C ATOM 81 O SER A 7 -13.585 3.835 -2.891 1.00 1.00 O ATOM 82 CB SER A 7 -10.996 4.659 -1.213 1.00 1.00 C ATOM 83 OG SER A 7 -10.148 4.725 -0.069 1.00 1.00 O ATOM 0 H SER A 7 -10.389 2.218 -0.783 1.00 1.00 H new ATOM 0 HA SER A 7 -12.800 3.821 -0.438 1.00 1.00 H new ATOM 0 HB2 SER A 7 -10.388 4.532 -2.108 1.00 1.00 H new ATOM 0 HB3 SER A 7 -11.531 5.602 -1.323 1.00 1.00 H new ATOM 0 HG SER A 7 -9.227 4.518 -0.332 1.00 1.00 H new ATOM 89 N SER A 8 -11.987 2.259 -3.174 1.00 1.00 N ATOM 90 CA SER A 8 -12.355 1.969 -4.549 1.00 1.00 C ATOM 91 C SER A 8 -13.071 0.620 -4.626 1.00 1.00 C ATOM 92 O SER A 8 -12.746 -0.304 -3.879 1.00 1.00 O ATOM 93 CB SER A 8 -11.124 1.969 -5.460 1.00 1.00 C ATOM 94 OG SER A 8 -10.465 3.232 -5.466 1.00 1.00 O ATOM 0 H SER A 8 -11.236 1.678 -2.801 1.00 1.00 H new ATOM 0 HA SER A 8 -13.030 2.752 -4.895 1.00 1.00 H new ATOM 0 HB2 SER A 8 -10.428 1.198 -5.129 1.00 1.00 H new ATOM 0 HB3 SER A 8 -11.425 1.712 -6.476 1.00 1.00 H new ATOM 0 HG SER A 8 -9.684 3.191 -6.057 1.00 1.00 H new ATOM 100 N PRO A 9 -14.058 0.545 -5.557 1.00 1.00 N ATOM 101 CA PRO A 9 -14.706 -0.720 -5.863 1.00 1.00 C ATOM 102 C PRO A 9 -13.795 -1.613 -6.706 1.00 1.00 C ATOM 103 O PRO A 9 -13.961 -2.832 -6.725 1.00 1.00 O ATOM 104 CB PRO A 9 -15.993 -0.340 -6.576 1.00 1.00 C ATOM 105 CG PRO A 9 -15.797 1.088 -7.058 1.00 1.00 C ATOM 106 CD PRO A 9 -14.582 1.658 -6.344 1.00 1.00 C ATOM 0 HA PRO A 9 -14.920 -1.310 -4.972 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -16.189 -1.011 -7.412 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -16.848 -0.411 -5.903 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -15.650 1.110 -8.138 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -16.682 1.688 -6.844 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -13.841 2.024 -7.054 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -14.856 2.499 -5.707 1.00 1.00 H new ATOM 114 N GLU A 10 -12.853 -0.973 -7.382 1.00 1.00 N ATOM 115 CA GLU A 10 -11.945 -1.690 -8.260 1.00 1.00 C ATOM 116 C GLU A 10 -10.822 -2.340 -7.449 1.00 1.00 C ATOM 117 O GLU A 10 -10.076 -3.170 -7.968 1.00 1.00 O ATOM 118 CB GLU A 10 -11.375 -0.762 -9.336 1.00 1.00 C ATOM 119 CG GLU A 10 -12.494 -0.162 -10.190 1.00 1.00 C ATOM 120 CD GLU A 10 -13.250 -1.256 -10.949 1.00 1.00 C ATOM 121 OE1 GLU A 10 -12.745 -1.774 -11.956 1.00 1.00 O ATOM 122 OE2 GLU A 10 -14.402 -1.563 -10.457 1.00 1.00 O ATOM 0 H GLU A 10 -12.699 0.034 -7.339 1.00 1.00 H new ATOM 0 HA GLU A 10 -12.506 -2.477 -8.764 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -10.803 0.038 -8.866 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -10.685 -1.317 -9.972 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -13.186 0.389 -9.554 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -12.073 0.553 -10.898 1.00 1.00 H new ATOM 129 N ASN A 11 -10.739 -1.941 -6.189 1.00 1.00 N ATOM 130 CA ASN A 11 -9.754 -2.512 -5.286 1.00 1.00 C ATOM 131 C ASN A 11 -10.020 -4.010 -5.129 1.00 1.00 C ATOM 132 O ASN A 11 -11.071 -4.409 -4.630 1.00 1.00 O ATOM 133 CB ASN A 11 -9.839 -1.870 -3.899 1.00 1.00 C ATOM 134 CG ASN A 11 -8.616 -2.228 -3.053 1.00 1.00 C ATOM 135 OD1 ASN A 11 -8.286 -3.386 -2.851 1.00 1.00 O ATOM 136 ND2 ASN A 11 -7.964 -1.174 -2.571 1.00 1.00 N ATOM 0 H ASN A 11 -11.338 -1.229 -5.771 1.00 1.00 H new ATOM 0 HA ASN A 11 -8.766 -2.330 -5.708 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -9.912 -0.787 -4.000 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -10.745 -2.205 -3.394 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -7.134 -1.308 -1.994 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -8.294 -0.231 -2.778 1.00 1.00 H new ATOM 143 N PRO A 12 -9.024 -4.821 -5.578 1.00 1.00 N ATOM 144 CA PRO A 12 -9.232 -6.251 -5.725 1.00 1.00 C ATOM 145 C PRO A 12 -9.234 -6.948 -4.362 1.00 1.00 C ATOM 146 O PRO A 12 -9.632 -8.107 -4.255 1.00 1.00 O ATOM 147 CB PRO A 12 -8.105 -6.722 -6.631 1.00 1.00 C ATOM 148 CG PRO A 12 -7.047 -5.631 -6.580 1.00 1.00 C ATOM 149 CD PRO A 12 -7.678 -4.399 -5.954 1.00 1.00 C ATOM 0 HA PRO A 12 -10.202 -6.492 -6.160 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -7.701 -7.675 -6.289 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -8.461 -6.874 -7.650 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -6.188 -5.959 -5.995 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -6.682 -5.406 -7.582 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -7.112 -4.062 -5.086 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -7.706 -3.568 -6.658 1.00 1.00 H new ATOM 157 N CYS A 13 -8.784 -6.213 -3.356 1.00 1.00 N ATOM 158 CA CYS A 13 -8.772 -6.730 -1.999 1.00 1.00 C ATOM 159 C CYS A 13 -10.209 -6.733 -1.472 1.00 1.00 C ATOM 160 O CYS A 13 -10.545 -7.513 -0.582 1.00 1.00 O ATOM 161 CB CYS A 13 -7.836 -5.925 -1.095 1.00 1.00 C ATOM 162 SG CYS A 13 -6.114 -5.790 -1.700 1.00 1.00 S ATOM 0 H CYS A 13 -8.425 -5.263 -3.454 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.384 -7.749 -2.000 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.244 -4.921 -0.975 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -7.824 -6.385 -0.107 1.00 1.00 H new ATOM 167 N CYS A 14 -11.017 -5.853 -2.044 1.00 1.00 N ATOM 168 CA CYS A 14 -12.372 -5.656 -1.559 1.00 1.00 C ATOM 169 C CYS A 14 -13.342 -6.227 -2.597 1.00 1.00 C ATOM 170 O CYS A 14 -13.052 -6.221 -3.792 1.00 1.00 O ATOM 171 CB CYS A 14 -12.658 -4.182 -1.261 1.00 1.00 C ATOM 172 SG CYS A 14 -12.022 -3.588 0.348 1.00 1.00 S ATOM 0 H CYS A 14 -10.759 -5.268 -2.839 1.00 1.00 H new ATOM 0 HA CYS A 14 -12.502 -6.182 -0.613 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -12.223 -3.574 -2.055 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -13.736 -4.022 -1.291 1.00 1.00 H new ATOM 177 N ASP A 15 -14.474 -6.705 -2.101 1.00 1.00 N ATOM 178 CA ASP A 15 -15.635 -6.906 -2.950 1.00 1.00 C ATOM 179 C ASP A 15 -16.131 -5.551 -3.459 1.00 1.00 C ATOM 180 O ASP A 15 -16.152 -4.574 -2.712 1.00 1.00 O ATOM 181 CB ASP A 15 -16.777 -7.566 -2.173 1.00 1.00 C ATOM 182 CG ASP A 15 -18.059 -7.795 -2.977 1.00 1.00 C ATOM 183 OD1 ASP A 15 -18.111 -8.915 -3.615 1.00 1.00 O ATOM 184 OD2 ASP A 15 -18.962 -6.946 -2.994 1.00 1.00 O ATOM 0 H ASP A 15 -14.611 -6.959 -1.123 1.00 1.00 H new ATOM 0 HA ASP A 15 -15.340 -7.552 -3.777 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -16.429 -8.526 -1.791 1.00 1.00 H new ATOM 0 HB3 ASP A 15 -17.014 -6.946 -1.309 1.00 1.00 H new ATOM 189 N ALA A 16 -16.519 -5.536 -4.725 1.00 1.00 N ATOM 190 CA ALA A 16 -16.792 -4.284 -5.410 1.00 1.00 C ATOM 191 C ALA A 16 -18.027 -3.627 -4.791 1.00 1.00 C ATOM 192 O ALA A 16 -18.100 -2.404 -4.692 1.00 1.00 O ATOM 193 CB ALA A 16 -16.960 -4.547 -6.908 1.00 1.00 C ATOM 0 H ALA A 16 -16.651 -6.371 -5.295 1.00 1.00 H new ATOM 0 HA ALA A 16 -15.957 -3.593 -5.292 1.00 1.00 H new ATOM 0 HB1 ALA A 16 -17.165 -3.608 -7.422 1.00 1.00 H new ATOM 0 HB2 ALA A 16 -16.045 -4.986 -7.305 1.00 1.00 H new ATOM 0 HB3 ALA A 16 -17.790 -5.235 -7.066 1.00 1.00 H new ATOM 199 N ALA A 17 -18.968 -4.470 -4.391 1.00 1.00 N ATOM 200 CA ALA A 17 -20.284 -3.993 -4.002 1.00 1.00 C ATOM 201 C ALA A 17 -20.248 -3.543 -2.541 1.00 1.00 C ATOM 202 O ALA A 17 -20.804 -2.502 -2.193 1.00 1.00 O ATOM 203 CB ALA A 17 -21.320 -5.092 -4.249 1.00 1.00 C ATOM 0 H ALA A 17 -18.845 -5.481 -4.328 1.00 1.00 H new ATOM 0 HA ALA A 17 -20.573 -3.132 -4.605 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -22.307 -4.734 -3.957 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -21.327 -5.354 -5.307 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -21.064 -5.972 -3.659 1.00 1.00 H new ATOM 209 N THR A 18 -19.587 -4.349 -1.723 1.00 1.00 N ATOM 210 CA THR A 18 -19.642 -4.163 -0.283 1.00 1.00 C ATOM 211 C THR A 18 -18.347 -3.525 0.223 1.00 1.00 C ATOM 212 O THR A 18 -18.208 -3.255 1.414 1.00 1.00 O ATOM 213 CB THR A 18 -19.940 -5.521 0.358 1.00 1.00 C ATOM 214 OG1 THR A 18 -19.178 -6.445 -0.414 1.00 1.00 O ATOM 215 CG2 THR A 18 -21.389 -5.964 0.144 1.00 1.00 C ATOM 0 H THR A 18 -19.011 -5.132 -2.030 1.00 1.00 H new ATOM 0 HA THR A 18 -20.438 -3.473 -0.004 1.00 1.00 H new ATOM 0 HB THR A 18 -19.729 -5.472 1.426 1.00 1.00 H new ATOM 0 HG1 THR A 18 -19.625 -6.601 -1.272 1.00 1.00 H new ATOM 0 HG21 THR A 18 -21.547 -6.933 0.618 1.00 1.00 H new ATOM 0 HG22 THR A 18 -22.063 -5.230 0.585 1.00 1.00 H new ATOM 0 HG23 THR A 18 -21.591 -6.046 -0.924 1.00 1.00 H new ATOM 223 N CYS A 19 -17.433 -3.301 -0.710 1.00 1.00 N ATOM 224 CA CYS A 19 -16.304 -2.422 -0.454 1.00 1.00 C ATOM 225 C CYS A 19 -15.598 -2.905 0.815 1.00 1.00 C ATOM 226 O CYS A 19 -15.049 -2.102 1.569 1.00 1.00 O ATOM 227 CB CYS A 19 -16.739 -0.960 -0.344 1.00 1.00 C ATOM 228 SG CYS A 19 -17.863 -0.596 1.053 1.00 1.00 S ATOM 0 H CYS A 19 -17.451 -3.712 -1.643 1.00 1.00 H new ATOM 0 HA CYS A 19 -15.610 -2.463 -1.293 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -15.850 -0.337 -0.248 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -17.231 -0.671 -1.273 1.00 1.00 H new ATOM 233 N LYS A 20 -15.632 -4.215 1.011 1.00 1.00 N ATOM 234 CA LYS A 20 -15.050 -4.808 2.203 1.00 1.00 C ATOM 235 C LYS A 20 -14.177 -5.999 1.800 1.00 1.00 C ATOM 236 O LYS A 20 -14.412 -6.624 0.766 1.00 1.00 O ATOM 237 CB LYS A 20 -16.142 -5.161 3.214 1.00 1.00 C ATOM 238 CG LYS A 20 -15.799 -4.621 4.604 1.00 1.00 C ATOM 239 CD LYS A 20 -17.066 -4.358 5.418 1.00 1.00 C ATOM 240 CE LYS A 20 -17.460 -2.880 5.360 1.00 1.00 C ATOM 241 NZ LYS A 20 -18.225 -2.596 4.126 1.00 1.00 N ATOM 0 H LYS A 20 -16.053 -4.882 0.365 1.00 1.00 H new ATOM 0 HA LYS A 20 -14.401 -4.092 2.707 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -17.095 -4.747 2.884 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -16.263 -6.243 3.260 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -15.167 -5.336 5.130 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -15.226 -3.699 4.508 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -17.882 -4.971 5.035 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -16.904 -4.654 6.454 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -18.059 -2.623 6.234 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -16.566 -2.258 5.392 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -18.470 -1.586 4.094 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -17.647 -2.839 3.296 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -19.096 -3.164 4.119 1.00 1.00 H new ATOM 254 N LEU A 21 -13.188 -6.277 2.637 1.00 1.00 N ATOM 255 CA LEU A 21 -12.138 -7.211 2.269 1.00 1.00 C ATOM 256 C LEU A 21 -12.748 -8.594 2.036 1.00 1.00 C ATOM 257 O LEU A 21 -13.540 -9.072 2.847 1.00 1.00 O ATOM 258 CB LEU A 21 -11.022 -7.199 3.316 1.00 1.00 C ATOM 259 CG LEU A 21 -10.354 -5.847 3.571 1.00 1.00 C ATOM 260 CD1 LEU A 21 -9.715 -5.803 4.960 1.00 1.00 C ATOM 261 CD2 LEU A 21 -9.347 -5.515 2.467 1.00 1.00 C ATOM 0 H LEU A 21 -13.092 -5.872 3.568 1.00 1.00 H new ATOM 0 HA LEU A 21 -11.670 -6.909 1.332 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -11.432 -7.563 4.258 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -10.254 -7.908 3.007 1.00 1.00 H new ATOM 0 HG LEU A 21 -11.125 -5.077 3.547 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -9.247 -4.831 5.115 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -10.482 -5.962 5.718 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -8.960 -6.585 5.038 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -8.887 -4.549 2.673 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.576 -6.285 2.434 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -9.860 -5.475 1.506 1.00 1.00 H new ATOM 273 N ARG A 22 -12.357 -9.198 0.923 1.00 1.00 N ATOM 274 CA ARG A 22 -12.740 -10.571 0.643 1.00 1.00 C ATOM 275 C ARG A 22 -11.814 -11.542 1.379 1.00 1.00 C ATOM 276 O ARG A 22 -12.271 -12.361 2.174 1.00 1.00 O ATOM 277 CB ARG A 22 -12.685 -10.863 -0.858 1.00 1.00 C ATOM 278 CG ARG A 22 -12.995 -9.606 -1.672 1.00 1.00 C ATOM 279 CD ARG A 22 -13.355 -9.963 -3.116 1.00 1.00 C ATOM 280 NE ARG A 22 -12.216 -10.648 -3.767 1.00 1.00 N ATOM 281 CZ ARG A 22 -12.317 -11.373 -4.901 1.00 1.00 C ATOM 282 NH1 ARG A 22 -13.465 -11.379 -5.611 1.00 1.00 N ATOM 283 NH2 ARG A 22 -11.275 -12.077 -5.305 1.00 1.00 N ATOM 0 H ARG A 22 -11.779 -8.761 0.205 1.00 1.00 H new ATOM 0 HA ARG A 22 -13.764 -10.707 0.991 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -11.696 -11.238 -1.123 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -13.400 -11.647 -1.106 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -13.821 -9.064 -1.211 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -12.132 -8.940 -1.662 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -14.234 -10.607 -3.132 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -13.611 -9.060 -3.670 1.00 1.00 H new ATOM 0 HE ARG A 22 -11.297 -10.567 -3.331 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -14.265 -10.833 -5.292 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -13.532 -11.930 -6.467 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -10.411 -12.067 -4.762 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -11.334 -12.631 -6.160 1.00 1.00 H new ATOM 296 N PRO A 23 -10.493 -11.414 1.080 1.00 1.00 N ATOM 297 CA PRO A 23 -9.547 -12.469 1.401 1.00 1.00 C ATOM 298 C PRO A 23 -9.242 -12.494 2.900 1.00 1.00 C ATOM 299 O PRO A 23 -9.840 -11.748 3.672 1.00 1.00 O ATOM 300 CB PRO A 23 -8.324 -12.173 0.550 1.00 1.00 C ATOM 301 CG PRO A 23 -8.446 -10.716 0.137 1.00 1.00 C ATOM 302 CD PRO A 23 -9.868 -10.265 0.431 1.00 1.00 C ATOM 0 HA PRO A 23 -9.936 -13.464 1.183 1.00 1.00 H new ATOM 0 HB2 PRO A 23 -7.406 -12.344 1.113 1.00 1.00 H new ATOM 0 HB3 PRO A 23 -8.289 -12.825 -0.323 1.00 1.00 H new ATOM 0 HG2 PRO A 23 -7.730 -10.103 0.685 1.00 1.00 H new ATOM 0 HG3 PRO A 23 -8.220 -10.600 -0.923 1.00 1.00 H new ATOM 0 HD2 PRO A 23 -9.880 -9.389 1.079 1.00 1.00 H new ATOM 0 HD3 PRO A 23 -10.394 -9.992 -0.484 1.00 1.00 H new ATOM 310 N GLY A 24 -8.309 -13.361 3.266 1.00 1.00 N ATOM 311 CA GLY A 24 -7.716 -13.307 4.593 1.00 1.00 C ATOM 312 C GLY A 24 -6.767 -12.114 4.721 1.00 1.00 C ATOM 313 O GLY A 24 -5.568 -12.290 4.932 1.00 1.00 O ATOM 0 H GLY A 24 -7.949 -14.104 2.668 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -8.503 -13.233 5.344 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -7.173 -14.231 4.790 1.00 1.00 H new ATOM 317 N ALA A 25 -7.339 -10.926 4.589 1.00 1.00 N ATOM 318 CA ALA A 25 -6.542 -9.732 4.367 1.00 1.00 C ATOM 319 C ALA A 25 -6.664 -8.809 5.581 1.00 1.00 C ATOM 320 O ALA A 25 -7.568 -8.970 6.399 1.00 1.00 O ATOM 321 CB ALA A 25 -6.990 -9.053 3.071 1.00 1.00 C ATOM 0 H ALA A 25 -8.345 -10.765 4.632 1.00 1.00 H new ATOM 0 HA ALA A 25 -5.489 -9.989 4.253 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.392 -8.157 2.904 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -6.856 -9.740 2.235 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -8.042 -8.778 3.149 1.00 1.00 H new ATOM 327 N GLN A 26 -5.740 -7.862 5.660 1.00 1.00 N ATOM 328 CA GLN A 26 -5.768 -6.877 6.728 1.00 1.00 C ATOM 329 C GLN A 26 -6.284 -5.538 6.200 1.00 1.00 C ATOM 330 O GLN A 26 -7.136 -4.907 6.825 1.00 1.00 O ATOM 331 CB GLN A 26 -4.384 -6.720 7.363 1.00 1.00 C ATOM 332 CG GLN A 26 -3.955 -8.009 8.067 1.00 1.00 C ATOM 333 CD GLN A 26 -2.499 -7.919 8.532 1.00 1.00 C ATOM 334 OE1 GLN A 26 -1.565 -8.058 7.761 1.00 1.00 O ATOM 335 NE2 GLN A 26 -2.361 -7.681 9.834 1.00 1.00 N ATOM 0 H GLN A 26 -4.968 -7.756 5.002 1.00 1.00 H new ATOM 0 HA GLN A 26 -6.450 -7.227 7.503 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -3.655 -6.461 6.595 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -4.399 -5.898 8.079 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -4.604 -8.194 8.923 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -4.073 -8.855 7.390 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -3.187 -7.575 10.423 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -1.430 -7.605 10.243 1.00 1.00 H new ATOM 344 N CYS A 27 -5.748 -5.141 5.056 1.00 1.00 N ATOM 345 CA CYS A 27 -6.011 -3.814 4.525 1.00 1.00 C ATOM 346 C CYS A 27 -6.193 -3.930 3.010 1.00 1.00 C ATOM 347 O CYS A 27 -5.836 -4.945 2.414 1.00 1.00 O ATOM 348 CB CYS A 27 -4.901 -2.827 4.893 1.00 1.00 C ATOM 349 SG CYS A 27 -3.206 -3.406 4.525 1.00 1.00 S ATOM 0 H CYS A 27 -5.132 -5.715 4.481 1.00 1.00 H new ATOM 0 HA CYS A 27 -6.923 -3.416 4.970 1.00 1.00 H new ATOM 0 HB2 CYS A 27 -5.074 -1.892 4.360 1.00 1.00 H new ATOM 0 HB3 CYS A 27 -4.971 -2.604 5.958 1.00 1.00 H new ATOM 354 N GLY A 28 -6.748 -2.877 2.431 1.00 1.00 N ATOM 355 CA GLY A 28 -6.866 -2.793 0.985 1.00 1.00 C ATOM 356 C GLY A 28 -5.996 -1.665 0.428 1.00 1.00 C ATOM 357 O GLY A 28 -5.732 -1.615 -0.773 1.00 1.00 O ATOM 0 H GLY A 28 -7.121 -2.074 2.937 1.00 1.00 H new ATOM 0 HA2 GLY A 28 -6.569 -3.741 0.537 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -7.907 -2.623 0.711 1.00 1.00 H new ATOM 361 N GLU A 29 -5.573 -0.787 1.325 1.00 1.00 N ATOM 362 CA GLU A 29 -4.997 0.482 0.919 1.00 1.00 C ATOM 363 C GLU A 29 -3.926 0.924 1.919 1.00 1.00 C ATOM 364 O GLU A 29 -3.957 0.526 3.081 1.00 1.00 O ATOM 365 CB GLU A 29 -6.079 1.552 0.765 1.00 1.00 C ATOM 366 CG GLU A 29 -6.970 1.262 -0.446 1.00 1.00 C ATOM 367 CD GLU A 29 -7.935 2.420 -0.706 1.00 1.00 C ATOM 368 OE1 GLU A 29 -7.818 3.420 0.102 1.00 1.00 O ATOM 369 OE2 GLU A 29 -8.751 2.350 -1.636 1.00 1.00 O ATOM 0 H GLU A 29 -5.618 -0.931 2.334 1.00 1.00 H new ATOM 0 HA GLU A 29 -4.524 0.349 -0.054 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.688 1.591 1.668 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.614 2.531 0.652 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -6.350 1.096 -1.327 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -7.534 0.345 -0.276 1.00 1.00 H new ATOM 376 N GLY A 30 -3.006 1.741 1.428 1.00 1.00 N ATOM 377 CA GLY A 30 -1.917 2.227 2.260 1.00 1.00 C ATOM 378 C GLY A 30 -0.560 1.888 1.642 1.00 1.00 C ATOM 379 O GLY A 30 -0.429 0.892 0.933 1.00 1.00 O ATOM 0 H GLY A 30 -2.992 2.079 0.466 1.00 1.00 H new ATOM 0 HA2 GLY A 30 -2.004 3.306 2.385 1.00 1.00 H new ATOM 0 HA3 GLY A 30 -1.989 1.784 3.254 1.00 1.00 H new ATOM 383 N LEU A 31 0.416 2.735 1.934 1.00 1.00 N ATOM 384 CA LEU A 31 1.724 2.611 1.314 1.00 1.00 C ATOM 385 C LEU A 31 2.399 1.331 1.807 1.00 1.00 C ATOM 386 O LEU A 31 3.201 0.732 1.092 1.00 1.00 O ATOM 387 CB LEU A 31 2.552 3.876 1.554 1.00 1.00 C ATOM 388 CG LEU A 31 2.278 5.048 0.609 1.00 1.00 C ATOM 389 CD1 LEU A 31 2.898 4.799 -0.767 1.00 1.00 C ATOM 390 CD2 LEU A 31 0.778 5.339 0.517 1.00 1.00 C ATOM 0 H LEU A 31 0.327 3.510 2.592 1.00 1.00 H new ATOM 0 HA LEU A 31 1.626 2.522 0.232 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.378 4.211 2.576 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.608 3.615 1.480 1.00 1.00 H new ATOM 0 HG LEU A 31 2.754 5.938 1.021 1.00 1.00 H new ATOM 0 HD11 LEU A 31 2.689 5.647 -1.419 1.00 1.00 H new ATOM 0 HD12 LEU A 31 3.976 4.678 -0.664 1.00 1.00 H new ATOM 0 HD13 LEU A 31 2.471 3.894 -1.200 1.00 1.00 H new ATOM 0 HD21 LEU A 31 0.611 6.176 -0.161 1.00 1.00 H new ATOM 0 HD22 LEU A 31 0.259 4.458 0.140 1.00 1.00 H new ATOM 0 HD23 LEU A 31 0.395 5.591 1.506 1.00 1.00 H new ATOM 402 N CYS A 32 2.051 0.949 3.027 1.00 1.00 N ATOM 403 CA CYS A 32 2.692 -0.188 3.667 1.00 1.00 C ATOM 404 C CYS A 32 1.757 -1.393 3.552 1.00 1.00 C ATOM 405 O CYS A 32 2.007 -2.437 4.154 1.00 1.00 O ATOM 406 CB CYS A 32 3.059 0.114 5.121 1.00 1.00 C ATOM 407 SG CYS A 32 4.108 -1.151 5.926 1.00 1.00 S ATOM 0 H CYS A 32 1.334 1.406 3.589 1.00 1.00 H new ATOM 0 HA CYS A 32 3.633 -0.410 3.163 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.576 1.073 5.159 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.141 0.225 5.697 1.00 1.00 H new ATOM 412 N CYS A 33 0.699 -1.209 2.776 1.00 1.00 N ATOM 413 CA CYS A 33 -0.272 -2.272 2.569 1.00 1.00 C ATOM 414 C CYS A 33 0.106 -3.024 1.291 1.00 1.00 C ATOM 415 O CYS A 33 -0.070 -2.507 0.189 1.00 1.00 O ATOM 416 CB CYS A 33 -1.700 -1.729 2.512 1.00 1.00 C ATOM 417 SG CYS A 33 -3.009 -3.008 2.529 1.00 1.00 S ATOM 0 H CYS A 33 0.492 -0.340 2.283 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.249 -2.960 3.414 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -1.854 -1.061 3.359 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.810 -1.129 1.609 1.00 1.00 H new ATOM 422 N GLU A 34 0.616 -4.231 1.482 1.00 1.00 N ATOM 423 CA GLU A 34 1.032 -5.054 0.359 1.00 1.00 C ATOM 424 C GLU A 34 0.421 -6.452 0.470 1.00 1.00 C ATOM 425 O GLU A 34 0.384 -7.034 1.554 1.00 1.00 O ATOM 426 CB GLU A 34 2.557 -5.128 0.269 1.00 1.00 C ATOM 427 CG GLU A 34 3.157 -3.750 -0.020 1.00 1.00 C ATOM 428 CD GLU A 34 4.680 -3.773 0.126 1.00 1.00 C ATOM 429 OE1 GLU A 34 5.308 -4.394 -0.815 1.00 1.00 O ATOM 430 OE2 GLU A 34 5.219 -3.223 1.097 1.00 1.00 O ATOM 0 H GLU A 34 0.751 -4.659 2.398 1.00 1.00 H new ATOM 0 HA GLU A 34 0.669 -4.592 -0.559 1.00 1.00 H new ATOM 0 HB2 GLU A 34 2.962 -5.516 1.204 1.00 1.00 H new ATOM 0 HB3 GLU A 34 2.845 -5.826 -0.517 1.00 1.00 H new ATOM 0 HG2 GLU A 34 2.890 -3.438 -1.029 1.00 1.00 H new ATOM 0 HG3 GLU A 34 2.734 -3.014 0.664 1.00 1.00 H new ATOM 437 N GLN A 35 -0.045 -6.952 -0.665 1.00 1.00 N ATOM 438 CA GLN A 35 -0.811 -8.186 -0.682 1.00 1.00 C ATOM 439 C GLN A 35 -2.021 -8.072 0.246 1.00 1.00 C ATOM 440 O GLN A 35 -2.432 -9.055 0.860 1.00 1.00 O ATOM 441 CB GLN A 35 0.065 -9.380 -0.296 1.00 1.00 C ATOM 442 CG GLN A 35 -0.538 -10.690 -0.806 1.00 1.00 C ATOM 443 CD GLN A 35 -0.455 -11.784 0.260 1.00 1.00 C ATOM 444 OE1 GLN A 35 0.350 -12.698 0.187 1.00 1.00 O ATOM 445 NE2 GLN A 35 -1.330 -11.641 1.251 1.00 1.00 N ATOM 0 H GLN A 35 0.094 -6.524 -1.580 1.00 1.00 H new ATOM 0 HA GLN A 35 -1.171 -8.354 -1.697 1.00 1.00 H new ATOM 0 HB2 GLN A 35 1.065 -9.251 -0.710 1.00 1.00 H new ATOM 0 HB3 GLN A 35 0.171 -9.422 0.788 1.00 1.00 H new ATOM 0 HG2 GLN A 35 -1.579 -10.530 -1.088 1.00 1.00 H new ATOM 0 HG3 GLN A 35 -0.011 -11.012 -1.704 1.00 1.00 H new ATOM 0 HE21 GLN A 35 -1.976 -10.852 1.251 1.00 1.00 H new ATOM 0 HE22 GLN A 35 -1.355 -12.320 2.012 1.00 1.00 H new ATOM 454 N CYS A 36 -2.559 -6.863 0.320 1.00 1.00 N ATOM 455 CA CYS A 36 -3.765 -6.626 1.094 1.00 1.00 C ATOM 456 C CYS A 36 -3.448 -6.890 2.568 1.00 1.00 C ATOM 457 O CYS A 36 -4.346 -7.186 3.356 1.00 1.00 O ATOM 458 CB CYS A 36 -4.932 -7.482 0.600 1.00 1.00 C ATOM 459 SG CYS A 36 -5.173 -7.476 -1.215 1.00 1.00 S ATOM 0 H CYS A 36 -2.181 -6.037 -0.144 1.00 1.00 H new ATOM 0 HA CYS A 36 -4.082 -5.591 0.970 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -4.775 -8.509 0.928 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -5.848 -7.132 1.075 1.00 1.00 H new ATOM 464 N LYS A 37 -2.171 -6.772 2.897 1.00 1.00 N ATOM 465 CA LYS A 37 -1.712 -7.073 4.242 1.00 1.00 C ATOM 466 C LYS A 37 -0.656 -6.047 4.658 1.00 1.00 C ATOM 467 O LYS A 37 -0.164 -5.286 3.826 1.00 1.00 O ATOM 468 CB LYS A 37 -1.232 -8.523 4.333 1.00 1.00 C ATOM 469 CG LYS A 37 -2.416 -9.492 4.368 1.00 1.00 C ATOM 470 CD LYS A 37 -1.945 -10.924 4.626 1.00 1.00 C ATOM 471 CE LYS A 37 -1.751 -11.176 6.123 1.00 1.00 C ATOM 472 NZ LYS A 37 -1.315 -12.570 6.362 1.00 1.00 N ATOM 0 H LYS A 37 -1.438 -6.472 2.254 1.00 1.00 H new ATOM 0 HA LYS A 37 -2.534 -6.989 4.953 1.00 1.00 H new ATOM 0 HB2 LYS A 37 -0.595 -8.753 3.479 1.00 1.00 H new ATOM 0 HB3 LYS A 37 -0.625 -8.653 5.229 1.00 1.00 H new ATOM 0 HG2 LYS A 37 -3.115 -9.189 5.148 1.00 1.00 H new ATOM 0 HG3 LYS A 37 -2.955 -9.448 3.422 1.00 1.00 H new ATOM 0 HD2 LYS A 37 -2.675 -11.628 4.227 1.00 1.00 H new ATOM 0 HD3 LYS A 37 -1.008 -11.103 4.099 1.00 1.00 H new ATOM 0 HE2 LYS A 37 -1.009 -10.484 6.521 1.00 1.00 H new ATOM 0 HE3 LYS A 37 -2.684 -10.984 6.654 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 -1.188 -12.724 7.383 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 -2.036 -13.226 6.000 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 -0.414 -12.741 5.872 1.00 1.00 H new ATOM 485 N PHE A 38 -0.338 -6.061 5.944 1.00 1.00 N ATOM 486 CA PHE A 38 0.679 -5.169 6.473 1.00 1.00 C ATOM 487 C PHE A 38 2.083 -5.704 6.183 1.00 1.00 C ATOM 488 O PHE A 38 2.449 -6.781 6.650 1.00 1.00 O ATOM 489 CB PHE A 38 0.474 -5.105 7.988 1.00 1.00 C ATOM 490 CG PHE A 38 -0.661 -4.175 8.423 1.00 1.00 C ATOM 491 CD1 PHE A 38 -1.899 -4.312 7.876 1.00 1.00 C ATOM 492 CD2 PHE A 38 -0.433 -3.213 9.356 1.00 1.00 C ATOM 493 CE1 PHE A 38 -2.953 -3.450 8.280 1.00 1.00 C ATOM 494 CE2 PHE A 38 -1.486 -2.350 9.760 1.00 1.00 C ATOM 495 CZ PHE A 38 -2.725 -2.488 9.213 1.00 1.00 C ATOM 0 H PHE A 38 -0.767 -6.676 6.635 1.00 1.00 H new ATOM 0 HA PHE A 38 0.590 -4.187 6.008 1.00 1.00 H new ATOM 0 HB2 PHE A 38 0.270 -6.109 8.360 1.00 1.00 H new ATOM 0 HB3 PHE A 38 1.401 -4.774 8.456 1.00 1.00 H new ATOM 0 HD1 PHE A 38 -2.080 -5.076 7.135 1.00 1.00 H new ATOM 0 HD2 PHE A 38 0.550 -3.105 9.790 1.00 1.00 H new ATOM 0 HE1 PHE A 38 -3.936 -3.559 7.846 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -1.304 -1.585 10.500 1.00 1.00 H new ATOM 0 HZ PHE A 38 -3.527 -1.833 9.520 1.00 1.00 H new ATOM 505 N SER A 39 2.832 -4.926 5.414 1.00 1.00 N ATOM 506 CA SER A 39 4.204 -5.282 5.100 1.00 1.00 C ATOM 507 C SER A 39 5.072 -5.179 6.356 1.00 1.00 C ATOM 508 O SER A 39 4.646 -4.619 7.364 1.00 1.00 O ATOM 509 CB SER A 39 4.766 -4.389 3.991 1.00 1.00 C ATOM 510 OG SER A 39 6.187 -4.309 4.039 1.00 1.00 O ATOM 0 H SER A 39 2.513 -4.050 5.000 1.00 1.00 H new ATOM 0 HA SER A 39 4.216 -6.311 4.741 1.00 1.00 H new ATOM 0 HB2 SER A 39 4.457 -4.778 3.021 1.00 1.00 H new ATOM 0 HB3 SER A 39 4.343 -3.388 4.082 1.00 1.00 H new ATOM 0 HG SER A 39 6.455 -3.401 4.291 1.00 1.00 H new ATOM 516 N ARG A 40 6.274 -5.726 6.252 1.00 1.00 N ATOM 517 CA ARG A 40 7.147 -5.840 7.408 1.00 1.00 C ATOM 518 C ARG A 40 7.983 -4.568 7.569 1.00 1.00 C ATOM 519 O ARG A 40 8.241 -3.864 6.594 1.00 1.00 O ATOM 520 CB ARG A 40 8.083 -7.043 7.276 1.00 1.00 C ATOM 521 CG ARG A 40 7.318 -8.356 7.464 1.00 1.00 C ATOM 522 CD ARG A 40 7.043 -9.029 6.118 1.00 1.00 C ATOM 523 NE ARG A 40 6.124 -10.173 6.303 1.00 1.00 N ATOM 524 CZ ARG A 40 4.788 -10.055 6.451 1.00 1.00 C ATOM 525 NH1 ARG A 40 4.206 -8.837 6.475 1.00 1.00 N ATOM 526 NH2 ARG A 40 4.058 -11.148 6.571 1.00 1.00 N ATOM 0 H ARG A 40 6.664 -6.095 5.385 1.00 1.00 H new ATOM 0 HA ARG A 40 6.517 -5.979 8.286 1.00 1.00 H new ATOM 0 HB2 ARG A 40 8.559 -7.032 6.295 1.00 1.00 H new ATOM 0 HB3 ARG A 40 8.879 -6.972 8.017 1.00 1.00 H new ATOM 0 HG2 ARG A 40 7.894 -9.029 8.100 1.00 1.00 H new ATOM 0 HG3 ARG A 40 6.376 -8.162 7.977 1.00 1.00 H new ATOM 0 HD2 ARG A 40 6.607 -8.310 5.425 1.00 1.00 H new ATOM 0 HD3 ARG A 40 7.978 -9.371 5.675 1.00 1.00 H new ATOM 0 HE ARG A 40 6.526 -11.110 6.320 1.00 1.00 H new ATOM 0 HH11 ARG A 40 4.777 -7.997 6.381 1.00 1.00 H new ATOM 0 HH12 ARG A 40 3.195 -8.757 6.587 1.00 1.00 H new ATOM 0 HH21 ARG A 40 4.505 -12.065 6.551 1.00 1.00 H new ATOM 0 HH22 ARG A 40 3.047 -11.076 6.684 1.00 1.00 H new ATOM 539 N ALA A 41 8.383 -4.313 8.805 1.00 1.00 N ATOM 540 CA ALA A 41 9.166 -3.128 9.110 1.00 1.00 C ATOM 541 C ALA A 41 10.458 -3.153 8.292 1.00 1.00 C ATOM 542 O ALA A 41 11.163 -4.160 8.267 1.00 1.00 O ATOM 543 CB ALA A 41 9.431 -3.064 10.616 1.00 1.00 C ATOM 0 H ALA A 41 8.179 -4.908 9.608 1.00 1.00 H new ATOM 0 HA ALA A 41 8.619 -2.226 8.837 1.00 1.00 H new ATOM 0 HB1 ALA A 41 10.019 -2.175 10.845 1.00 1.00 H new ATOM 0 HB2 ALA A 41 8.482 -3.019 11.151 1.00 1.00 H new ATOM 0 HB3 ALA A 41 9.981 -3.952 10.927 1.00 1.00 H new ATOM 549 N GLY A 42 10.730 -2.031 7.642 1.00 1.00 N ATOM 550 CA GLY A 42 11.985 -1.865 6.929 1.00 1.00 C ATOM 551 C GLY A 42 11.764 -1.889 5.415 1.00 1.00 C ATOM 552 O GLY A 42 12.558 -1.332 4.659 1.00 1.00 O ATOM 0 H GLY A 42 10.103 -1.228 7.594 1.00 1.00 H new ATOM 0 HA2 GLY A 42 12.449 -0.922 7.217 1.00 1.00 H new ATOM 0 HA3 GLY A 42 12.676 -2.659 7.212 1.00 1.00 H new ATOM 556 N LYS A 43 10.681 -2.540 5.018 1.00 1.00 N ATOM 557 CA LYS A 43 10.371 -2.684 3.606 1.00 1.00 C ATOM 558 C LYS A 43 10.015 -1.315 3.024 1.00 1.00 C ATOM 559 O LYS A 43 9.269 -0.551 3.635 1.00 1.00 O ATOM 560 CB LYS A 43 9.282 -3.741 3.402 1.00 1.00 C ATOM 561 CG LYS A 43 9.604 -4.636 2.204 1.00 1.00 C ATOM 562 CD LYS A 43 8.446 -4.651 1.204 1.00 1.00 C ATOM 563 CE LYS A 43 8.405 -3.354 0.393 1.00 1.00 C ATOM 564 NZ LYS A 43 7.863 -3.606 -0.961 1.00 1.00 N ATOM 0 H LYS A 43 10.007 -2.974 5.649 1.00 1.00 H new ATOM 0 HA LYS A 43 11.242 -3.046 3.060 1.00 1.00 H new ATOM 0 HB2 LYS A 43 9.189 -4.350 4.301 1.00 1.00 H new ATOM 0 HB3 LYS A 43 8.320 -3.252 3.247 1.00 1.00 H new ATOM 0 HG2 LYS A 43 10.509 -4.280 1.712 1.00 1.00 H new ATOM 0 HG3 LYS A 43 9.806 -5.651 2.547 1.00 1.00 H new ATOM 0 HD2 LYS A 43 8.553 -5.502 0.531 1.00 1.00 H new ATOM 0 HD3 LYS A 43 7.503 -4.782 1.736 1.00 1.00 H new ATOM 0 HE2 LYS A 43 7.788 -2.616 0.907 1.00 1.00 H new ATOM 0 HE3 LYS A 43 9.408 -2.934 0.317 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 7.541 -2.709 -1.379 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 8.605 -4.021 -1.560 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 7.061 -4.265 -0.897 1.00 1.00 H new ATOM 577 N ILE A 44 10.564 -1.047 1.848 1.00 1.00 N ATOM 578 CA ILE A 44 10.421 0.264 1.237 1.00 1.00 C ATOM 579 C ILE A 44 8.946 0.512 0.914 1.00 1.00 C ATOM 580 O ILE A 44 8.351 -0.210 0.116 1.00 1.00 O ATOM 581 CB ILE A 44 11.346 0.394 0.025 1.00 1.00 C ATOM 582 CG1 ILE A 44 12.794 0.085 0.407 1.00 1.00 C ATOM 583 CG2 ILE A 44 11.205 1.771 -0.626 1.00 1.00 C ATOM 584 CD1 ILE A 44 13.187 0.803 1.700 1.00 1.00 C ATOM 0 H ILE A 44 11.108 -1.715 1.302 1.00 1.00 H new ATOM 0 HA ILE A 44 10.732 1.044 1.931 1.00 1.00 H new ATOM 0 HB ILE A 44 11.044 -0.345 -0.718 1.00 1.00 H new ATOM 0 HG12 ILE A 44 12.919 -0.991 0.532 1.00 1.00 H new ATOM 0 HG13 ILE A 44 13.460 0.392 -0.400 1.00 1.00 H new ATOM 0 HG21 ILE A 44 11.873 1.838 -1.485 1.00 1.00 H new ATOM 0 HG22 ILE A 44 10.176 1.914 -0.955 1.00 1.00 H new ATOM 0 HG23 ILE A 44 11.466 2.544 0.097 1.00 1.00 H new ATOM 0 HD11 ILE A 44 14.221 0.565 1.948 1.00 1.00 H new ATOM 0 HD12 ILE A 44 13.084 1.880 1.564 1.00 1.00 H new ATOM 0 HD13 ILE A 44 12.535 0.476 2.510 1.00 1.00 H new ATOM 596 N CYS A 45 8.397 1.537 1.551 1.00 1.00 N ATOM 597 CA CYS A 45 7.001 1.883 1.350 1.00 1.00 C ATOM 598 C CYS A 45 6.919 2.921 0.230 1.00 1.00 C ATOM 599 O CYS A 45 5.941 2.961 -0.515 1.00 1.00 O ATOM 600 CB CYS A 45 6.351 2.383 2.641 1.00 1.00 C ATOM 601 SG CYS A 45 7.144 3.858 3.378 1.00 1.00 S ATOM 0 H CYS A 45 8.895 2.139 2.207 1.00 1.00 H new ATOM 0 HA CYS A 45 6.442 0.994 1.060 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.305 2.613 2.439 1.00 1.00 H new ATOM 0 HB3 CYS A 45 6.364 1.576 3.374 1.00 1.00 H new ATOM 606 N ARG A 46 7.960 3.736 0.146 1.00 1.00 N ATOM 607 CA ARG A 46 7.965 4.849 -0.790 1.00 1.00 C ATOM 608 C ARG A 46 9.346 4.997 -1.431 1.00 1.00 C ATOM 609 O ARG A 46 10.366 4.828 -0.764 1.00 1.00 O ATOM 610 CB ARG A 46 7.592 6.157 -0.091 1.00 1.00 C ATOM 611 CG ARG A 46 6.901 7.119 -1.060 1.00 1.00 C ATOM 612 CD ARG A 46 6.338 8.334 -0.319 1.00 1.00 C ATOM 613 NE ARG A 46 5.160 7.935 0.484 1.00 1.00 N ATOM 614 CZ ARG A 46 5.142 7.895 1.834 1.00 1.00 C ATOM 615 NH1 ARG A 46 6.296 7.889 2.534 1.00 1.00 N ATOM 616 NH2 ARG A 46 3.980 7.862 2.458 1.00 1.00 N ATOM 0 H ARG A 46 8.805 3.649 0.710 1.00 1.00 H new ATOM 0 HA ARG A 46 7.224 4.638 -1.561 1.00 1.00 H new ATOM 0 HB2 ARG A 46 6.933 5.948 0.752 1.00 1.00 H new ATOM 0 HB3 ARG A 46 8.489 6.625 0.314 1.00 1.00 H new ATOM 0 HG2 ARG A 46 7.611 7.448 -1.819 1.00 1.00 H new ATOM 0 HG3 ARG A 46 6.096 6.601 -1.580 1.00 1.00 H new ATOM 0 HD2 ARG A 46 7.103 8.762 0.329 1.00 1.00 H new ATOM 0 HD3 ARG A 46 6.057 9.108 -1.033 1.00 1.00 H new ATOM 0 HE ARG A 46 4.309 7.674 -0.013 1.00 1.00 H new ATOM 0 HH11 ARG A 46 7.190 7.915 2.044 1.00 1.00 H new ATOM 0 HH12 ARG A 46 6.274 7.859 3.553 1.00 1.00 H new ATOM 0 HH21 ARG A 46 3.113 7.867 1.921 1.00 1.00 H new ATOM 0 HH22 ARG A 46 3.949 7.832 3.477 1.00 1.00 H new ATOM 629 N ILE A 47 9.335 5.311 -2.718 1.00 1.00 N ATOM 630 CA ILE A 47 10.571 5.573 -3.435 1.00 1.00 C ATOM 631 C ILE A 47 10.970 7.036 -3.238 1.00 1.00 C ATOM 632 O ILE A 47 10.134 7.932 -3.348 1.00 1.00 O ATOM 633 CB ILE A 47 10.436 5.164 -4.903 1.00 1.00 C ATOM 634 CG1 ILE A 47 9.941 3.722 -5.027 1.00 1.00 C ATOM 635 CG2 ILE A 47 11.749 5.386 -5.657 1.00 1.00 C ATOM 636 CD1 ILE A 47 11.059 2.728 -4.707 1.00 1.00 C ATOM 0 H ILE A 47 8.489 5.390 -3.283 1.00 1.00 H new ATOM 0 HA ILE A 47 11.381 4.965 -3.032 1.00 1.00 H new ATOM 0 HB ILE A 47 9.685 5.803 -5.368 1.00 1.00 H new ATOM 0 HG12 ILE A 47 9.103 3.562 -4.349 1.00 1.00 H new ATOM 0 HG13 ILE A 47 9.572 3.546 -6.037 1.00 1.00 H new ATOM 0 HG21 ILE A 47 11.626 5.087 -6.698 1.00 1.00 H new ATOM 0 HG22 ILE A 47 12.021 6.441 -5.612 1.00 1.00 H new ATOM 0 HG23 ILE A 47 12.537 4.788 -5.199 1.00 1.00 H new ATOM 0 HD11 ILE A 47 10.680 1.711 -4.803 1.00 1.00 H new ATOM 0 HD12 ILE A 47 11.886 2.874 -5.402 1.00 1.00 H new ATOM 0 HD13 ILE A 47 11.409 2.890 -3.688 1.00 1.00 H new ATOM 648 N PRO A 48 12.282 7.241 -2.943 1.00 1.00 N ATOM 649 CA PRO A 48 12.825 8.585 -2.838 1.00 1.00 C ATOM 650 C PRO A 48 13.003 9.214 -4.221 1.00 1.00 C ATOM 651 O PRO A 48 13.402 8.538 -5.168 1.00 1.00 O ATOM 652 CB PRO A 48 14.137 8.421 -2.087 1.00 1.00 C ATOM 653 CG PRO A 48 14.506 6.951 -2.208 1.00 1.00 C ATOM 654 CD PRO A 48 13.279 6.202 -2.702 1.00 1.00 C ATOM 0 HA PRO A 48 12.160 9.267 -2.308 1.00 1.00 H new ATOM 0 HB2 PRO A 48 14.914 9.055 -2.515 1.00 1.00 H new ATOM 0 HB3 PRO A 48 14.028 8.712 -1.042 1.00 1.00 H new ATOM 0 HG2 PRO A 48 15.337 6.822 -2.901 1.00 1.00 H new ATOM 0 HG3 PRO A 48 14.831 6.558 -1.244 1.00 1.00 H new ATOM 0 HD2 PRO A 48 13.496 5.643 -3.612 1.00 1.00 H new ATOM 0 HD3 PRO A 48 12.930 5.482 -1.962 1.00 1.00 H new ATOM 662 N ARG A 49 12.696 10.501 -4.294 1.00 1.00 N ATOM 663 CA ARG A 49 13.170 11.322 -5.395 1.00 1.00 C ATOM 664 C ARG A 49 14.500 11.984 -5.031 1.00 1.00 C ATOM 665 O ARG A 49 14.570 12.764 -4.081 1.00 1.00 O ATOM 666 CB ARG A 49 12.150 12.404 -5.755 1.00 1.00 C ATOM 667 CG ARG A 49 12.700 13.339 -6.833 1.00 1.00 C ATOM 668 CD ARG A 49 11.582 14.184 -7.447 1.00 1.00 C ATOM 669 NE ARG A 49 12.154 15.174 -8.387 1.00 1.00 N ATOM 670 CZ ARG A 49 12.719 16.340 -8.008 1.00 1.00 C ATOM 671 NH1 ARG A 49 12.830 16.653 -6.700 1.00 1.00 N ATOM 672 NH2 ARG A 49 13.164 17.167 -8.935 1.00 1.00 N ATOM 0 H ARG A 49 12.125 10.995 -3.608 1.00 1.00 H new ATOM 0 HA ARG A 49 13.310 10.670 -6.257 1.00 1.00 H new ATOM 0 HB2 ARG A 49 11.230 11.938 -6.108 1.00 1.00 H new ATOM 0 HB3 ARG A 49 11.895 12.979 -4.865 1.00 1.00 H new ATOM 0 HG2 ARG A 49 13.459 13.992 -6.401 1.00 1.00 H new ATOM 0 HG3 ARG A 49 13.189 12.754 -7.612 1.00 1.00 H new ATOM 0 HD2 ARG A 49 10.874 13.541 -7.970 1.00 1.00 H new ATOM 0 HD3 ARG A 49 11.027 14.695 -6.660 1.00 1.00 H new ATOM 0 HE ARG A 49 12.119 14.962 -9.384 1.00 1.00 H new ATOM 0 HH11 ARG A 49 12.486 16.007 -5.990 1.00 1.00 H new ATOM 0 HH12 ARG A 49 13.258 17.536 -6.421 1.00 1.00 H new ATOM 0 HH21 ARG A 49 13.078 16.921 -9.921 1.00 1.00 H new ATOM 0 HH22 ARG A 49 13.593 18.052 -8.665 1.00 1.00 H new ATOM 685 N GLY A 50 15.523 11.650 -5.804 1.00 1.00 N ATOM 686 CA GLY A 50 16.817 12.292 -5.650 1.00 1.00 C ATOM 687 C GLY A 50 17.595 11.685 -4.479 1.00 1.00 C ATOM 688 O GLY A 50 17.721 10.466 -4.379 1.00 1.00 O ATOM 0 H GLY A 50 15.482 10.943 -6.538 1.00 1.00 H new ATOM 0 HA2 GLY A 50 17.393 12.183 -6.569 1.00 1.00 H new ATOM 0 HA3 GLY A 50 16.679 13.361 -5.485 1.00 1.00 H new ATOM 692 N ASP A 51 18.094 12.565 -3.624 1.00 1.00 N ATOM 693 CA ASP A 51 19.107 12.177 -2.657 1.00 1.00 C ATOM 694 C ASP A 51 18.475 12.100 -1.266 1.00 1.00 C ATOM 695 O ASP A 51 19.180 11.977 -0.266 1.00 1.00 O ATOM 696 CB ASP A 51 20.240 13.202 -2.605 1.00 1.00 C ATOM 697 CG ASP A 51 21.577 12.663 -2.092 1.00 1.00 C ATOM 698 OD1 ASP A 51 21.722 12.695 -0.810 1.00 1.00 O ATOM 699 OD2 ASP A 51 22.436 12.233 -2.876 1.00 1.00 O ATOM 0 H ASP A 51 17.816 13.545 -3.581 1.00 1.00 H new ATOM 0 HA ASP A 51 19.509 11.210 -2.960 1.00 1.00 H new ATOM 0 HB2 ASP A 51 20.389 13.608 -3.606 1.00 1.00 H new ATOM 0 HB3 ASP A 51 19.931 14.031 -1.968 1.00 1.00 H new ATOM 704 N MET A 52 17.152 12.175 -1.247 1.00 1.00 N ATOM 705 CA MET A 52 16.410 12.000 -0.010 1.00 1.00 C ATOM 706 C MET A 52 16.229 10.515 0.315 1.00 1.00 C ATOM 707 O MET A 52 16.297 9.669 -0.576 1.00 1.00 O ATOM 708 CB MET A 52 15.039 12.665 -0.138 1.00 1.00 C ATOM 709 CG MET A 52 14.052 11.752 -0.868 1.00 1.00 C ATOM 710 SD MET A 52 12.592 12.671 -1.323 1.00 1.00 S ATOM 711 CE MET A 52 11.746 12.708 0.248 1.00 1.00 C ATOM 0 H MET A 52 16.575 12.355 -2.069 1.00 1.00 H new ATOM 0 HA MET A 52 16.974 12.464 0.799 1.00 1.00 H new ATOM 0 HB2 MET A 52 14.653 12.905 0.853 1.00 1.00 H new ATOM 0 HB3 MET A 52 15.137 13.607 -0.678 1.00 1.00 H new ATOM 0 HG2 MET A 52 14.521 11.334 -1.759 1.00 1.00 H new ATOM 0 HG3 MET A 52 13.779 10.913 -0.228 1.00 1.00 H new ATOM 0 HE1 MET A 52 10.807 12.161 0.168 1.00 1.00 H new ATOM 0 HE2 MET A 52 12.373 12.245 1.010 1.00 1.00 H new ATOM 0 HE3 MET A 52 11.541 13.742 0.527 1.00 1.00 H new ATOM 721 N PRO A 53 15.997 10.238 1.625 1.00 1.00 N ATOM 722 CA PRO A 53 16.022 8.870 2.116 1.00 1.00 C ATOM 723 C PRO A 53 14.760 8.114 1.696 1.00 1.00 C ATOM 724 O PRO A 53 13.688 8.704 1.580 1.00 1.00 O ATOM 725 CB PRO A 53 16.165 8.997 3.624 1.00 1.00 C ATOM 726 CG PRO A 53 15.748 10.419 3.965 1.00 1.00 C ATOM 727 CD PRO A 53 15.705 11.215 2.671 1.00 1.00 C ATOM 0 HA PRO A 53 16.843 8.287 1.699 1.00 1.00 H new ATOM 0 HB2 PRO A 53 15.535 8.271 4.138 1.00 1.00 H new ATOM 0 HB3 PRO A 53 17.192 8.806 3.936 1.00 1.00 H new ATOM 0 HG2 PRO A 53 14.772 10.425 4.449 1.00 1.00 H new ATOM 0 HG3 PRO A 53 16.454 10.866 4.665 1.00 1.00 H new ATOM 0 HD2 PRO A 53 14.728 11.675 2.521 1.00 1.00 H new ATOM 0 HD3 PRO A 53 16.439 12.020 2.677 1.00 1.00 H new ATOM 735 N ASP A 54 14.930 6.818 1.480 1.00 1.00 N ATOM 736 CA ASP A 54 13.794 5.944 1.238 1.00 1.00 C ATOM 737 C ASP A 54 12.977 5.808 2.523 1.00 1.00 C ATOM 738 O ASP A 54 13.537 5.631 3.604 1.00 1.00 O ATOM 739 CB ASP A 54 14.255 4.546 0.821 1.00 1.00 C ATOM 740 CG ASP A 54 15.312 3.916 1.728 1.00 1.00 C ATOM 741 OD1 ASP A 54 16.526 4.277 1.482 1.00 1.00 O ATOM 742 OD2 ASP A 54 14.994 3.120 2.624 1.00 1.00 O ATOM 0 H ASP A 54 15.837 6.352 1.467 1.00 1.00 H new ATOM 0 HA ASP A 54 13.197 6.381 0.438 1.00 1.00 H new ATOM 0 HB2 ASP A 54 13.387 3.888 0.789 1.00 1.00 H new ATOM 0 HB3 ASP A 54 14.652 4.598 -0.193 1.00 1.00 H new ATOM 747 N ASP A 55 11.664 5.899 2.365 1.00 1.00 N ATOM 748 CA ASP A 55 10.761 5.731 3.491 1.00 1.00 C ATOM 749 C ASP A 55 10.446 4.245 3.670 1.00 1.00 C ATOM 750 O ASP A 55 10.296 3.516 2.690 1.00 1.00 O ATOM 751 CB ASP A 55 9.443 6.468 3.253 1.00 1.00 C ATOM 752 CG ASP A 55 8.623 6.752 4.513 1.00 1.00 C ATOM 753 OD1 ASP A 55 8.633 5.965 5.472 1.00 1.00 O ATOM 754 OD2 ASP A 55 7.945 7.849 4.489 1.00 1.00 O ATOM 0 H ASP A 55 11.204 6.087 1.474 1.00 1.00 H new ATOM 0 HA ASP A 55 11.248 6.138 4.377 1.00 1.00 H new ATOM 0 HB2 ASP A 55 9.658 7.414 2.757 1.00 1.00 H new ATOM 0 HB3 ASP A 55 8.834 5.880 2.567 1.00 1.00 H new ATOM 759 N ARG A 56 10.355 3.839 4.928 1.00 1.00 N ATOM 760 CA ARG A 56 10.382 2.425 5.262 1.00 1.00 C ATOM 761 C ARG A 56 9.149 2.052 6.088 1.00 1.00 C ATOM 762 O ARG A 56 8.638 2.868 6.852 1.00 1.00 O ATOM 763 CB ARG A 56 11.643 2.070 6.052 1.00 1.00 C ATOM 764 CG ARG A 56 12.883 2.117 5.157 1.00 1.00 C ATOM 765 CD ARG A 56 14.163 2.013 5.988 1.00 1.00 C ATOM 766 NE ARG A 56 15.340 1.936 5.095 1.00 1.00 N ATOM 767 CZ ARG A 56 16.612 1.805 5.529 1.00 1.00 C ATOM 768 NH1 ARG A 56 16.884 1.763 6.851 1.00 1.00 N ATOM 769 NH2 ARG A 56 17.586 1.718 4.642 1.00 1.00 N ATOM 0 H ARG A 56 10.262 4.465 5.728 1.00 1.00 H new ATOM 0 HA ARG A 56 10.382 1.863 4.328 1.00 1.00 H new ATOM 0 HB2 ARG A 56 11.763 2.765 6.883 1.00 1.00 H new ATOM 0 HB3 ARG A 56 11.538 1.074 6.482 1.00 1.00 H new ATOM 0 HG2 ARG A 56 12.846 1.301 4.435 1.00 1.00 H new ATOM 0 HG3 ARG A 56 12.890 3.046 4.587 1.00 1.00 H new ATOM 0 HD2 ARG A 56 14.251 2.878 6.646 1.00 1.00 H new ATOM 0 HD3 ARG A 56 14.122 1.130 6.626 1.00 1.00 H new ATOM 0 HE ARG A 56 15.181 1.985 4.089 1.00 1.00 H new ATOM 0 HH11 ARG A 56 16.126 1.830 7.530 1.00 1.00 H new ATOM 0 HH12 ARG A 56 17.848 1.664 7.171 1.00 1.00 H new ATOM 0 HH21 ARG A 56 17.372 1.750 3.645 1.00 1.00 H new ATOM 0 HH22 ARG A 56 18.552 1.619 4.954 1.00 1.00 H new ATOM 782 N CYS A 57 8.706 0.816 5.905 1.00 1.00 N ATOM 783 CA CYS A 57 7.492 0.353 6.554 1.00 1.00 C ATOM 784 C CYS A 57 7.714 0.382 8.067 1.00 1.00 C ATOM 785 O CYS A 57 8.820 0.122 8.541 1.00 1.00 O ATOM 786 CB CYS A 57 7.084 -1.038 6.064 1.00 1.00 C ATOM 787 SG CYS A 57 5.817 -1.046 4.742 1.00 1.00 S ATOM 0 H CYS A 57 9.167 0.122 5.317 1.00 1.00 H new ATOM 0 HA CYS A 57 6.665 1.015 6.297 1.00 1.00 H new ATOM 0 HB2 CYS A 57 7.972 -1.554 5.700 1.00 1.00 H new ATOM 0 HB3 CYS A 57 6.708 -1.610 6.912 1.00 1.00 H new ATOM 792 N THR A 58 6.647 0.700 8.784 1.00 1.00 N ATOM 793 CA THR A 58 6.712 0.763 10.235 1.00 1.00 C ATOM 794 C THR A 58 6.458 -0.619 10.840 1.00 1.00 C ATOM 795 O THR A 58 6.859 -0.887 11.971 1.00 1.00 O ATOM 796 CB THR A 58 5.716 1.825 10.706 1.00 1.00 C ATOM 797 OG1 THR A 58 5.740 2.807 9.673 1.00 1.00 O ATOM 798 CG2 THR A 58 6.205 2.577 11.945 1.00 1.00 C ATOM 0 H THR A 58 5.732 0.917 8.388 1.00 1.00 H new ATOM 0 HA THR A 58 7.706 1.054 10.575 1.00 1.00 H new ATOM 0 HB THR A 58 4.758 1.353 10.922 1.00 1.00 H new ATOM 0 HG1 THR A 58 6.633 3.208 9.623 1.00 1.00 H new ATOM 0 HG21 THR A 58 5.462 3.319 12.238 1.00 1.00 H new ATOM 0 HG22 THR A 58 6.356 1.872 12.763 1.00 1.00 H new ATOM 0 HG23 THR A 58 7.147 3.077 11.719 1.00 1.00 H new ATOM 806 N GLY A 59 5.793 -1.459 10.061 1.00 1.00 N ATOM 807 CA GLY A 59 5.371 -2.759 10.551 1.00 1.00 C ATOM 808 C GLY A 59 4.256 -2.618 11.589 1.00 1.00 C ATOM 809 O GLY A 59 3.943 -3.571 12.303 1.00 1.00 O ATOM 0 H GLY A 59 5.536 -1.264 9.093 1.00 1.00 H new ATOM 0 HA2 GLY A 59 5.022 -3.370 9.718 1.00 1.00 H new ATOM 0 HA3 GLY A 59 6.221 -3.278 10.993 1.00 1.00 H new ATOM 813 N GLN A 60 3.686 -1.424 11.639 1.00 1.00 N ATOM 814 CA GLN A 60 2.764 -1.078 12.709 1.00 1.00 C ATOM 815 C GLN A 60 1.553 -0.334 12.145 1.00 1.00 C ATOM 816 O GLN A 60 0.778 0.257 12.896 1.00 1.00 O ATOM 817 CB GLN A 60 3.462 -0.251 13.789 1.00 1.00 C ATOM 818 CG GLN A 60 4.331 -1.137 14.683 1.00 1.00 C ATOM 819 CD GLN A 60 5.369 -0.305 15.439 1.00 1.00 C ATOM 820 OE1 GLN A 60 5.167 0.108 16.569 1.00 1.00 O ATOM 821 NE2 GLN A 60 6.487 -0.083 14.754 1.00 1.00 N ATOM 0 H GLN A 60 3.844 -0.683 10.956 1.00 1.00 H new ATOM 0 HA GLN A 60 2.415 -2.000 13.174 1.00 1.00 H new ATOM 0 HB2 GLN A 60 4.079 0.517 13.322 1.00 1.00 H new ATOM 0 HB3 GLN A 60 2.717 0.264 14.396 1.00 1.00 H new ATOM 0 HG2 GLN A 60 3.701 -1.671 15.394 1.00 1.00 H new ATOM 0 HG3 GLN A 60 4.835 -1.889 14.076 1.00 1.00 H new ATOM 0 HE21 GLN A 60 6.591 -0.458 13.811 1.00 1.00 H new ATOM 0 HE22 GLN A 60 7.241 0.463 15.171 1.00 1.00 H new ATOM 830 N SER A 61 1.426 -0.386 10.827 1.00 1.00 N ATOM 831 CA SER A 61 0.516 0.504 10.126 1.00 1.00 C ATOM 832 C SER A 61 0.356 0.052 8.674 1.00 1.00 C ATOM 833 O SER A 61 1.265 -0.550 8.104 1.00 1.00 O ATOM 834 CB SER A 61 1.011 1.950 10.181 1.00 1.00 C ATOM 835 OG SER A 61 0.213 2.819 9.380 1.00 1.00 O ATOM 0 H SER A 61 1.939 -1.031 10.226 1.00 1.00 H new ATOM 0 HA SER A 61 -0.454 0.461 10.621 1.00 1.00 H new ATOM 0 HB2 SER A 61 1.000 2.298 11.214 1.00 1.00 H new ATOM 0 HB3 SER A 61 2.046 1.992 9.841 1.00 1.00 H new ATOM 0 HG SER A 61 0.794 3.434 8.886 1.00 1.00 H new ATOM 841 N ALA A 62 -0.806 0.359 8.115 1.00 1.00 N ATOM 842 CA ALA A 62 -1.051 0.102 6.706 1.00 1.00 C ATOM 843 C ALA A 62 -0.410 1.213 5.872 1.00 1.00 C ATOM 844 O ALA A 62 -0.154 1.031 4.683 1.00 1.00 O ATOM 845 CB ALA A 62 -2.556 -0.017 6.464 1.00 1.00 C ATOM 0 H ALA A 62 -1.588 0.784 8.613 1.00 1.00 H new ATOM 0 HA ALA A 62 -0.597 -0.841 6.402 1.00 1.00 H new ATOM 0 HB1 ALA A 62 -2.740 -0.210 5.407 1.00 1.00 H new ATOM 0 HB2 ALA A 62 -2.956 -0.839 7.058 1.00 1.00 H new ATOM 0 HB3 ALA A 62 -3.046 0.913 6.754 1.00 1.00 H new ATOM 851 N ASP A 63 -0.171 2.339 6.528 1.00 1.00 N ATOM 852 CA ASP A 63 0.314 3.520 5.834 1.00 1.00 C ATOM 853 C ASP A 63 1.630 3.974 6.469 1.00 1.00 C ATOM 854 O ASP A 63 1.884 3.703 7.641 1.00 1.00 O ATOM 855 CB ASP A 63 -0.687 4.673 5.944 1.00 1.00 C ATOM 856 CG ASP A 63 -0.291 5.946 5.194 1.00 1.00 C ATOM 857 OD1 ASP A 63 0.531 5.769 4.215 1.00 1.00 O ATOM 858 OD2 ASP A 63 -0.744 7.050 5.527 1.00 1.00 O ATOM 0 H ASP A 63 -0.304 2.459 7.532 1.00 1.00 H new ATOM 0 HA ASP A 63 0.453 3.262 4.784 1.00 1.00 H new ATOM 0 HB2 ASP A 63 -1.652 4.333 5.569 1.00 1.00 H new ATOM 0 HB3 ASP A 63 -0.823 4.917 6.998 1.00 1.00 H new ATOM 863 N CYS A 64 2.432 4.658 5.666 1.00 1.00 N ATOM 864 CA CYS A 64 3.778 5.016 6.081 1.00 1.00 C ATOM 865 C CYS A 64 3.729 6.397 6.736 1.00 1.00 C ATOM 866 O CYS A 64 2.981 7.270 6.297 1.00 1.00 O ATOM 867 CB CYS A 64 4.760 4.976 4.908 1.00 1.00 C ATOM 868 SG CYS A 64 6.287 4.017 5.218 1.00 1.00 S ATOM 0 H CYS A 64 2.176 4.974 4.731 1.00 1.00 H new ATOM 0 HA CYS A 64 4.144 4.286 6.803 1.00 1.00 H new ATOM 0 HB2 CYS A 64 4.252 4.553 4.041 1.00 1.00 H new ATOM 0 HB3 CYS A 64 5.036 5.998 4.648 1.00 1.00 H new ATOM 873 N PRO A 65 4.553 6.556 7.805 1.00 1.00 N ATOM 874 CA PRO A 65 4.700 7.850 8.452 1.00 1.00 C ATOM 875 C PRO A 65 5.556 8.792 7.605 1.00 1.00 C ATOM 876 O PRO A 65 5.034 9.690 6.947 1.00 1.00 O ATOM 877 CB PRO A 65 5.316 7.543 9.808 1.00 1.00 C ATOM 878 CG PRO A 65 5.919 6.154 9.687 1.00 1.00 C ATOM 879 CD PRO A 65 5.367 5.513 8.423 1.00 1.00 C ATOM 0 HA PRO A 65 3.751 8.373 8.570 1.00 1.00 H new ATOM 0 HB2 PRO A 65 6.078 8.278 10.066 1.00 1.00 H new ATOM 0 HB3 PRO A 65 4.563 7.575 10.595 1.00 1.00 H new ATOM 0 HG2 PRO A 65 7.006 6.213 9.641 1.00 1.00 H new ATOM 0 HG3 PRO A 65 5.669 5.552 10.561 1.00 1.00 H new ATOM 0 HD2 PRO A 65 6.169 5.191 7.759 1.00 1.00 H new ATOM 0 HD3 PRO A 65 4.771 4.630 8.654 1.00 1.00 H new ATOM 887 N ARG A 66 6.860 8.556 7.650 1.00 1.00 N ATOM 888 CA ARG A 66 7.814 9.527 7.140 1.00 1.00 C ATOM 889 C ARG A 66 9.191 8.881 6.974 1.00 1.00 C ATOM 890 O ARG A 66 9.815 9.003 5.920 1.00 1.00 O ATOM 891 CB ARG A 66 7.932 10.728 8.081 1.00 1.00 C ATOM 892 CG ARG A 66 8.801 11.825 7.463 1.00 1.00 C ATOM 893 CD ARG A 66 10.187 11.857 8.108 1.00 1.00 C ATOM 894 NE ARG A 66 10.075 12.261 9.528 1.00 1.00 N ATOM 895 CZ ARG A 66 9.950 13.539 9.943 1.00 1.00 C ATOM 896 NH1 ARG A 66 9.876 14.546 9.047 1.00 1.00 N ATOM 897 NH2 ARG A 66 9.901 13.790 11.239 1.00 1.00 N ATOM 0 H ARG A 66 7.278 7.707 8.031 1.00 1.00 H new ATOM 0 HA ARG A 66 7.452 9.872 6.172 1.00 1.00 H new ATOM 0 HB2 ARG A 66 6.940 11.124 8.298 1.00 1.00 H new ATOM 0 HB3 ARG A 66 8.362 10.410 9.031 1.00 1.00 H new ATOM 0 HG2 ARG A 66 8.899 11.655 6.391 1.00 1.00 H new ATOM 0 HG3 ARG A 66 8.315 12.793 7.589 1.00 1.00 H new ATOM 0 HD2 ARG A 66 10.653 10.874 8.037 1.00 1.00 H new ATOM 0 HD3 ARG A 66 10.831 12.555 7.572 1.00 1.00 H new ATOM 0 HE ARG A 66 10.093 11.528 10.237 1.00 1.00 H new ATOM 0 HH11 ARG A 66 9.914 14.344 8.048 1.00 1.00 H new ATOM 0 HH12 ARG A 66 9.782 15.509 9.369 1.00 1.00 H new ATOM 0 HH21 ARG A 66 9.957 13.023 11.909 1.00 1.00 H new ATOM 0 HH22 ARG A 66 9.807 14.750 11.569 1.00 1.00 H new ATOM 910 N TYR A 67 9.625 8.207 8.030 1.00 1.00 N ATOM 911 CA TYR A 67 10.690 7.226 7.905 1.00 1.00 C ATOM 912 C TYR A 67 10.618 6.195 9.032 1.00 1.00 C ATOM 913 O TYR A 67 10.330 6.539 10.178 1.00 1.00 O ATOM 914 CB TYR A 67 12.000 8.008 8.028 1.00 1.00 C ATOM 915 CG TYR A 67 13.254 7.150 7.856 1.00 1.00 C ATOM 916 CD1 TYR A 67 13.775 6.934 6.595 1.00 1.00 C ATOM 917 CD2 TYR A 67 13.866 6.590 8.959 1.00 1.00 C ATOM 918 CE1 TYR A 67 14.956 6.126 6.433 1.00 1.00 C ATOM 919 CE2 TYR A 67 15.046 5.783 8.797 1.00 1.00 C ATOM 920 CZ TYR A 67 15.534 5.591 7.542 1.00 1.00 C ATOM 921 OH TYR A 67 16.648 4.828 7.388 1.00 1.00 O ATOM 0 H TYR A 67 9.259 8.321 8.975 1.00 1.00 H new ATOM 0 HA TYR A 67 10.610 6.690 6.959 1.00 1.00 H new ATOM 0 HB2 TYR A 67 12.009 8.801 7.280 1.00 1.00 H new ATOM 0 HB3 TYR A 67 12.033 8.490 9.005 1.00 1.00 H new ATOM 0 HD1 TYR A 67 13.297 7.371 5.731 1.00 1.00 H new ATOM 0 HD2 TYR A 67 13.459 6.758 9.945 1.00 1.00 H new ATOM 0 HE1 TYR A 67 15.373 5.949 5.453 1.00 1.00 H new ATOM 0 HE2 TYR A 67 15.533 5.340 9.653 1.00 1.00 H new ATOM 0 HH TYR A 67 16.953 4.513 8.265 1.00 1.00 H new ATOM 931 N HIS A 68 10.886 4.949 8.669 1.00 1.00 N ATOM 932 CA HIS A 68 10.703 3.844 9.594 1.00 1.00 C ATOM 933 C HIS A 68 9.345 3.975 10.289 1.00 1.00 C ATOM 934 O HIS A 68 8.328 3.852 9.574 1.00 1.00 O ATOM 935 CB HIS A 68 11.869 3.762 10.582 1.00 1.00 C ATOM 936 CG HIS A 68 11.837 2.542 11.471 1.00 1.00 C ATOM 937 ND1 HIS A 68 12.033 1.259 10.990 1.00 1.00 N ATOM 938 CD2 HIS A 68 11.629 2.423 12.814 1.00 1.00 C ATOM 939 CE1 HIS A 68 11.945 0.414 12.007 1.00 1.00 C ATOM 940 NE2 HIS A 68 11.694 1.137 13.136 1.00 1.00 N ATOM 941 OXT HIS A 68 9.357 4.196 11.519 1.00 1.00 O ATOM 0 H HIS A 68 11.229 4.681 7.747 1.00 1.00 H new ATOM 0 HA HIS A 68 10.702 2.903 9.045 1.00 1.00 H new ATOM 0 HB2 HIS A 68 12.805 3.768 10.024 1.00 1.00 H new ATOM 0 HB3 HIS A 68 11.865 4.655 11.207 1.00 1.00 H new ATOM 0 HD2 HIS A 68 11.443 3.237 13.499 1.00 1.00 H new ATOM 0 HE1 HIS A 68 12.053 -0.659 11.952 1.00 1.00 H new ATOM 0 HE2 HIS A 68 11.576 0.753 14.073 1.00 1.00 H new