USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 341 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 SER OG : rot -61:sc= -0.778 USER MOD Set 1.2: A 37 THR OG1 : rot 152:sc= 0.544 USER MOD Set 2.1: A 7 ASN : amide:sc= -1.99 K(o=-2,f=-4!) USER MOD Set 2.2: A 8 SER OG : rot 180:sc= -0.0243 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -6.95! K(o=-7!,f=-1.6) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.145 K(o=-0.15,f=-2.7!) USER MOD Single : A 21 LYS NZ :NH3+ -123:sc= -0.124 (180deg=-0.639) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.337 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -13:sc= -0.433 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -151:sc= -0.0397 (180deg=-0.26) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.972 K(o=-0.97,f=-2.3) USER MOD Single : A 46 HIS : no HD1:sc= -0.0479 X(o=-0.048,f=-0.048) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.408 -20.981 6.489 1.00 0.00 N ATOM 2 CA ALA A 1 7.863 -19.633 6.814 1.00 0.00 C ATOM 3 C ALA A 1 8.957 -18.785 7.453 1.00 0.00 C ATOM 4 O ALA A 1 9.345 -19.018 8.597 1.00 0.00 O ATOM 5 CB ALA A 1 6.687 -19.780 7.781 1.00 0.00 C ATOM 0 H1 ALA A 1 7.663 -21.561 6.053 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.203 -20.883 5.826 1.00 0.00 H new ATOM 0 H3 ALA A 1 8.739 -21.441 7.361 1.00 0.00 H new ATOM 0 HA ALA A 1 7.519 -19.146 5.902 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.287 -18.795 8.020 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.908 -20.385 7.317 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.027 -20.265 8.696 1.00 0.00 H new ATOM 10 N ASP A 2 9.449 -17.801 6.704 1.00 0.00 N ATOM 11 CA ASP A 2 10.500 -16.920 7.204 1.00 0.00 C ATOM 12 C ASP A 2 10.125 -15.458 6.978 1.00 0.00 C ATOM 13 O ASP A 2 8.985 -15.057 7.214 1.00 0.00 O ATOM 14 CB ASP A 2 11.822 -17.227 6.496 1.00 0.00 C ATOM 15 CG ASP A 2 12.175 -18.699 6.666 1.00 0.00 C ATOM 16 OD1 ASP A 2 11.517 -19.358 7.456 1.00 0.00 O ATOM 17 OD2 ASP A 2 13.096 -19.148 6.005 1.00 0.00 O ATOM 0 H ASP A 2 9.139 -17.595 5.754 1.00 0.00 H new ATOM 0 HA ASP A 2 10.615 -17.093 8.274 1.00 0.00 H new ATOM 0 HB2 ASP A 2 11.741 -16.984 5.436 1.00 0.00 H new ATOM 0 HB3 ASP A 2 12.617 -16.604 6.906 1.00 0.00 H new ATOM 22 N ASN A 3 11.090 -14.667 6.521 1.00 0.00 N ATOM 23 CA ASN A 3 10.848 -13.251 6.268 1.00 0.00 C ATOM 24 C ASN A 3 11.876 -12.697 5.286 1.00 0.00 C ATOM 25 O ASN A 3 12.818 -12.012 5.685 1.00 0.00 O ATOM 26 CB ASN A 3 10.923 -12.468 7.580 1.00 0.00 C ATOM 27 CG ASN A 3 12.239 -12.768 8.291 1.00 0.00 C ATOM 28 OD1 ASN A 3 12.508 -12.216 9.359 1.00 0.00 O ATOM 29 ND2 ASN A 3 13.080 -13.613 7.760 1.00 0.00 N ATOM 0 H ASN A 3 12.040 -14.979 6.319 1.00 0.00 H new ATOM 0 HA ASN A 3 9.854 -13.144 5.834 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.843 -11.399 7.381 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.084 -12.736 8.222 1.00 0.00 H new ATOM 0 HD21 ASN A 3 13.962 -13.818 8.229 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.855 -14.069 6.876 1.00 0.00 H new ATOM 36 N LYS A 4 11.687 -13.002 4.005 1.00 0.00 N ATOM 37 CA LYS A 4 12.601 -12.534 2.966 1.00 0.00 C ATOM 38 C LYS A 4 11.864 -11.641 1.968 1.00 0.00 C ATOM 39 O LYS A 4 11.470 -10.521 2.296 1.00 0.00 O ATOM 40 CB LYS A 4 13.218 -13.734 2.240 1.00 0.00 C ATOM 41 CG LYS A 4 12.147 -14.802 2.010 1.00 0.00 C ATOM 42 CD LYS A 4 12.679 -15.859 1.041 1.00 0.00 C ATOM 43 CE LYS A 4 11.593 -16.905 0.781 1.00 0.00 C ATOM 44 NZ LYS A 4 12.015 -18.213 1.356 1.00 0.00 N ATOM 0 H LYS A 4 10.912 -13.569 3.662 1.00 0.00 H new ATOM 0 HA LYS A 4 13.394 -11.950 3.433 1.00 0.00 H new ATOM 0 HB2 LYS A 4 13.640 -13.417 1.286 1.00 0.00 H new ATOM 0 HB3 LYS A 4 14.037 -14.147 2.830 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.873 -15.267 2.957 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.244 -14.345 1.606 1.00 0.00 H new ATOM 0 HD2 LYS A 4 12.979 -15.390 0.104 1.00 0.00 H new ATOM 0 HD3 LYS A 4 13.566 -16.336 1.458 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.651 -16.586 1.228 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.419 -17.006 -0.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.277 -18.924 1.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.904 -18.518 0.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.160 -18.111 2.381 1.00 0.00 H new ATOM 58 N CYS A 5 11.680 -12.142 0.753 1.00 0.00 N ATOM 59 CA CYS A 5 10.990 -11.382 -0.280 1.00 0.00 C ATOM 60 C CYS A 5 9.492 -11.324 0.006 1.00 0.00 C ATOM 61 O CYS A 5 8.723 -10.775 -0.783 1.00 0.00 O ATOM 62 CB CYS A 5 11.225 -12.030 -1.645 1.00 0.00 C ATOM 63 SG CYS A 5 12.133 -10.883 -2.710 1.00 0.00 S ATOM 0 H CYS A 5 11.997 -13.066 0.460 1.00 0.00 H new ATOM 0 HA CYS A 5 11.386 -10.367 -0.285 1.00 0.00 H new ATOM 0 HB2 CYS A 5 11.787 -12.956 -1.528 1.00 0.00 H new ATOM 0 HB3 CYS A 5 10.272 -12.292 -2.104 1.00 0.00 H new ATOM 68 N GLU A 6 9.090 -11.894 1.140 1.00 0.00 N ATOM 69 CA GLU A 6 7.684 -11.905 1.526 1.00 0.00 C ATOM 70 C GLU A 6 7.456 -11.031 2.755 1.00 0.00 C ATOM 71 O GLU A 6 6.390 -11.072 3.370 1.00 0.00 O ATOM 72 CB GLU A 6 7.237 -13.338 1.827 1.00 0.00 C ATOM 73 CG GLU A 6 8.177 -13.963 2.859 1.00 0.00 C ATOM 74 CD GLU A 6 7.370 -14.517 4.029 1.00 0.00 C ATOM 75 OE1 GLU A 6 6.493 -15.329 3.786 1.00 0.00 O ATOM 76 OE2 GLU A 6 7.642 -14.122 5.151 1.00 0.00 O ATOM 0 H GLU A 6 9.715 -12.352 1.803 1.00 0.00 H new ATOM 0 HA GLU A 6 7.097 -11.506 0.698 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.214 -13.339 2.204 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.240 -13.930 0.912 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.759 -14.761 2.397 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.886 -13.217 3.216 1.00 0.00 H new ATOM 83 N ASN A 7 8.464 -10.239 3.109 1.00 0.00 N ATOM 84 CA ASN A 7 8.360 -9.359 4.266 1.00 0.00 C ATOM 85 C ASN A 7 7.630 -8.070 3.895 1.00 0.00 C ATOM 86 O ASN A 7 6.433 -7.930 4.144 1.00 0.00 O ATOM 87 CB ASN A 7 9.756 -9.020 4.793 1.00 0.00 C ATOM 88 CG ASN A 7 9.656 -7.982 5.904 1.00 0.00 C ATOM 89 OD1 ASN A 7 8.566 -7.722 6.415 1.00 0.00 O ATOM 90 ND2 ASN A 7 10.733 -7.369 6.311 1.00 0.00 N ATOM 0 H ASN A 7 9.355 -10.189 2.615 1.00 0.00 H new ATOM 0 HA ASN A 7 7.794 -9.876 5.041 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.241 -9.921 5.169 1.00 0.00 H new ATOM 0 HB3 ASN A 7 10.377 -8.638 3.982 1.00 0.00 H new ATOM 0 HD21 ASN A 7 10.674 -6.673 7.054 1.00 0.00 H new ATOM 0 HD22 ASN A 7 11.635 -7.586 5.886 1.00 0.00 H new ATOM 97 N SER A 8 8.363 -7.134 3.301 1.00 0.00 N ATOM 98 CA SER A 8 7.777 -5.859 2.900 1.00 0.00 C ATOM 99 C SER A 8 8.361 -5.391 1.569 1.00 0.00 C ATOM 100 O SER A 8 9.358 -5.932 1.085 1.00 0.00 O ATOM 101 CB SER A 8 8.039 -4.805 3.976 1.00 0.00 C ATOM 102 OG SER A 8 7.689 -5.337 5.249 1.00 0.00 O ATOM 0 H SER A 8 9.356 -7.232 3.088 1.00 0.00 H new ATOM 0 HA SER A 8 6.702 -5.997 2.780 1.00 0.00 H new ATOM 0 HB2 SER A 8 9.089 -4.513 3.967 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.456 -3.907 3.771 1.00 0.00 H new ATOM 0 HG SER A 8 7.857 -4.665 5.942 1.00 0.00 H new ATOM 108 N LEU A 9 7.729 -4.381 0.978 1.00 0.00 N ATOM 109 CA LEU A 9 8.186 -3.845 -0.298 1.00 0.00 C ATOM 110 C LEU A 9 9.603 -3.295 -0.171 1.00 0.00 C ATOM 111 O LEU A 9 10.443 -3.520 -1.042 1.00 0.00 O ATOM 112 CB LEU A 9 7.245 -2.732 -0.764 1.00 0.00 C ATOM 113 CG LEU A 9 5.797 -3.099 -0.423 1.00 0.00 C ATOM 114 CD1 LEU A 9 5.367 -2.370 0.853 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.886 -2.678 -1.575 1.00 0.00 C ATOM 0 H LEU A 9 6.903 -3.920 1.361 1.00 0.00 H new ATOM 0 HA LEU A 9 8.185 -4.652 -1.031 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.514 -1.791 -0.284 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.348 -2.582 -1.839 1.00 0.00 H new ATOM 0 HG LEU A 9 5.723 -4.175 -0.267 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.337 -2.633 1.093 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.018 -2.664 1.677 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.440 -1.293 0.699 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.854 -2.937 -1.337 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.964 -1.601 -1.726 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.189 -3.195 -2.486 1.00 0.00 H new ATOM 127 N ARG A 10 9.857 -2.573 0.914 1.00 0.00 N ATOM 128 CA ARG A 10 11.177 -1.995 1.140 1.00 0.00 C ATOM 129 C ARG A 10 12.267 -3.036 0.906 1.00 0.00 C ATOM 130 O ARG A 10 13.256 -2.769 0.224 1.00 0.00 O ATOM 131 CB ARG A 10 11.276 -1.469 2.574 1.00 0.00 C ATOM 132 CG ARG A 10 10.537 -0.134 2.680 1.00 0.00 C ATOM 133 CD ARG A 10 10.471 0.297 4.147 1.00 0.00 C ATOM 134 NE ARG A 10 9.197 -0.105 4.733 1.00 0.00 N ATOM 135 CZ ARG A 10 9.047 -0.200 6.050 1.00 0.00 C ATOM 136 NH1 ARG A 10 10.049 0.066 6.842 1.00 0.00 N ATOM 137 NH2 ARG A 10 7.897 -0.561 6.551 1.00 0.00 N ATOM 0 H ARG A 10 9.174 -2.375 1.645 1.00 0.00 H new ATOM 0 HA ARG A 10 11.317 -1.173 0.438 1.00 0.00 H new ATOM 0 HB2 ARG A 10 10.846 -2.191 3.268 1.00 0.00 H new ATOM 0 HB3 ARG A 10 12.322 -1.341 2.854 1.00 0.00 H new ATOM 0 HG2 ARG A 10 11.049 0.625 2.089 1.00 0.00 H new ATOM 0 HG3 ARG A 10 9.531 -0.230 2.272 1.00 0.00 H new ATOM 0 HD2 ARG A 10 11.294 -0.153 4.703 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.589 1.378 4.222 1.00 0.00 H new ATOM 0 HE ARG A 10 8.408 -0.317 4.122 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.948 0.347 6.450 1.00 0.00 H new ATOM 0 HH12 ARG A 10 9.933 -0.007 7.853 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.114 -0.770 5.932 1.00 0.00 H new ATOM 0 HH22 ARG A 10 7.781 -0.634 7.562 1.00 0.00 H new ATOM 151 N ARG A 11 12.078 -4.221 1.476 1.00 0.00 N ATOM 152 CA ARG A 11 13.053 -5.296 1.326 1.00 0.00 C ATOM 153 C ARG A 11 13.170 -5.714 -0.136 1.00 0.00 C ATOM 154 O ARG A 11 14.275 -5.881 -0.660 1.00 0.00 O ATOM 155 CB ARG A 11 12.637 -6.502 2.173 1.00 0.00 C ATOM 156 CG ARG A 11 12.181 -6.025 3.555 1.00 0.00 C ATOM 157 CD ARG A 11 13.287 -5.186 4.195 1.00 0.00 C ATOM 158 NE ARG A 11 13.122 -5.154 5.644 1.00 0.00 N ATOM 159 CZ ARG A 11 13.800 -4.291 6.393 1.00 0.00 C ATOM 160 NH1 ARG A 11 14.630 -3.453 5.837 1.00 0.00 N ATOM 161 NH2 ARG A 11 13.636 -4.284 7.688 1.00 0.00 N ATOM 0 H ARG A 11 11.265 -4.461 2.043 1.00 0.00 H new ATOM 0 HA ARG A 11 14.022 -4.931 1.666 1.00 0.00 H new ATOM 0 HB2 ARG A 11 11.831 -7.045 1.680 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.473 -7.195 2.273 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.268 -5.436 3.465 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.947 -6.881 4.188 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.262 -5.603 3.942 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.261 -4.172 3.796 1.00 0.00 H new ATOM 0 HE ARG A 11 12.475 -5.805 6.090 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.760 -3.459 4.825 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.149 -2.791 6.414 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.988 -4.940 8.124 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.156 -3.622 8.264 1.00 0.00 H new ATOM 175 N GLU A 12 12.022 -5.879 -0.788 1.00 0.00 N ATOM 176 CA GLU A 12 12.004 -6.278 -2.192 1.00 0.00 C ATOM 177 C GLU A 12 12.745 -5.263 -3.053 1.00 0.00 C ATOM 178 O GLU A 12 13.502 -5.631 -3.948 1.00 0.00 O ATOM 179 CB GLU A 12 10.558 -6.402 -2.683 1.00 0.00 C ATOM 180 CG GLU A 12 9.849 -7.524 -1.922 1.00 0.00 C ATOM 181 CD GLU A 12 8.368 -7.548 -2.286 1.00 0.00 C ATOM 182 OE1 GLU A 12 8.043 -8.086 -3.332 1.00 0.00 O ATOM 183 OE2 GLU A 12 7.580 -7.029 -1.513 1.00 0.00 O ATOM 0 H GLU A 12 11.101 -5.744 -0.372 1.00 0.00 H new ATOM 0 HA GLU A 12 12.504 -7.243 -2.278 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.031 -5.459 -2.534 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.544 -6.610 -3.753 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.307 -8.483 -2.163 1.00 0.00 H new ATOM 0 HG3 GLU A 12 9.965 -7.376 -0.848 1.00 0.00 H new ATOM 190 N ILE A 13 12.525 -3.985 -2.773 1.00 0.00 N ATOM 191 CA ILE A 13 13.176 -2.929 -3.534 1.00 0.00 C ATOM 192 C ILE A 13 14.671 -2.922 -3.260 1.00 0.00 C ATOM 193 O ILE A 13 15.483 -2.839 -4.181 1.00 0.00 O ATOM 194 CB ILE A 13 12.578 -1.573 -3.157 1.00 0.00 C ATOM 195 CG1 ILE A 13 11.074 -1.577 -3.453 1.00 0.00 C ATOM 196 CG2 ILE A 13 13.250 -0.473 -3.978 1.00 0.00 C ATOM 197 CD1 ILE A 13 10.380 -0.524 -2.587 1.00 0.00 C ATOM 0 H ILE A 13 11.906 -3.657 -2.031 1.00 0.00 H new ATOM 0 HA ILE A 13 13.014 -3.114 -4.596 1.00 0.00 H new ATOM 0 HB ILE A 13 12.741 -1.389 -2.095 1.00 0.00 H new ATOM 0 HG12 ILE A 13 10.900 -1.367 -4.508 1.00 0.00 H new ATOM 0 HG13 ILE A 13 10.655 -2.563 -3.251 1.00 0.00 H new ATOM 0 HG21 ILE A 13 12.824 0.494 -3.709 1.00 0.00 H new ATOM 0 HG22 ILE A 13 14.320 -0.467 -3.772 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.086 -0.659 -5.039 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.311 -0.527 -2.798 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.543 -0.754 -1.534 1.00 0.00 H new ATOM 0 HD13 ILE A 13 10.791 0.460 -2.811 1.00 0.00 H new ATOM 209 N ALA A 14 15.025 -3.013 -1.989 1.00 0.00 N ATOM 210 CA ALA A 14 16.422 -3.019 -1.598 1.00 0.00 C ATOM 211 C ALA A 14 17.210 -4.035 -2.413 1.00 0.00 C ATOM 212 O ALA A 14 17.927 -3.681 -3.352 1.00 0.00 O ATOM 213 CB ALA A 14 16.537 -3.354 -0.123 1.00 0.00 C ATOM 0 H ALA A 14 14.366 -3.083 -1.214 1.00 0.00 H new ATOM 0 HA ALA A 14 16.836 -2.028 -1.786 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.587 -3.358 0.168 1.00 0.00 H new ATOM 0 HB2 ALA A 14 16.001 -2.607 0.463 1.00 0.00 H new ATOM 0 HB3 ALA A 14 16.106 -4.338 0.061 1.00 0.00 H new ATOM 219 N CYS A 15 17.067 -5.297 -2.039 1.00 0.00 N ATOM 220 CA CYS A 15 17.762 -6.376 -2.734 1.00 0.00 C ATOM 221 C CYS A 15 17.559 -6.254 -4.238 1.00 0.00 C ATOM 222 O CYS A 15 18.444 -6.597 -5.021 1.00 0.00 O ATOM 223 CB CYS A 15 17.243 -7.729 -2.251 1.00 0.00 C ATOM 224 SG CYS A 15 18.482 -8.524 -1.192 1.00 0.00 S ATOM 0 H CYS A 15 16.480 -5.601 -1.262 1.00 0.00 H new ATOM 0 HA CYS A 15 18.827 -6.302 -2.515 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.312 -7.595 -1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 15 17.018 -8.368 -3.105 1.00 0.00 H new ATOM 229 N GLY A 16 16.388 -5.763 -4.635 1.00 0.00 N ATOM 230 CA GLY A 16 16.082 -5.596 -6.050 1.00 0.00 C ATOM 231 C GLY A 16 17.084 -4.659 -6.717 1.00 0.00 C ATOM 232 O GLY A 16 18.056 -5.114 -7.322 1.00 0.00 O ATOM 0 H GLY A 16 15.642 -5.476 -4.001 1.00 0.00 H new ATOM 0 HA2 GLY A 16 16.099 -6.566 -6.547 1.00 0.00 H new ATOM 0 HA3 GLY A 16 15.074 -5.197 -6.164 1.00 0.00 H new ATOM 236 N GLN A 17 16.835 -3.352 -6.592 1.00 0.00 N ATOM 237 CA GLN A 17 17.714 -2.339 -7.180 1.00 0.00 C ATOM 238 C GLN A 17 19.164 -2.799 -7.130 1.00 0.00 C ATOM 239 O GLN A 17 19.887 -2.725 -8.125 1.00 0.00 O ATOM 240 CB GLN A 17 17.567 -1.013 -6.430 1.00 0.00 C ATOM 241 CG GLN A 17 16.110 -0.543 -6.498 1.00 0.00 C ATOM 242 CD GLN A 17 16.062 0.964 -6.726 1.00 0.00 C ATOM 243 OE1 GLN A 17 16.944 1.690 -6.268 1.00 0.00 O ATOM 244 NE2 GLN A 17 15.079 1.480 -7.411 1.00 0.00 N ATOM 0 H GLN A 17 16.033 -2.972 -6.089 1.00 0.00 H new ATOM 0 HA GLN A 17 17.425 -2.195 -8.221 1.00 0.00 H new ATOM 0 HB2 GLN A 17 17.872 -1.136 -5.391 1.00 0.00 H new ATOM 0 HB3 GLN A 17 18.223 -0.261 -6.868 1.00 0.00 H new ATOM 0 HG2 GLN A 17 15.590 -1.059 -7.305 1.00 0.00 H new ATOM 0 HG3 GLN A 17 15.593 -0.796 -5.572 1.00 0.00 H new ATOM 0 HE21 GLN A 17 14.349 0.876 -7.790 1.00 0.00 H new ATOM 0 HE22 GLN A 17 15.040 2.487 -7.568 1.00 0.00 H new ATOM 253 N CYS A 18 19.573 -3.286 -5.966 1.00 0.00 N ATOM 254 CA CYS A 18 20.931 -3.773 -5.792 1.00 0.00 C ATOM 255 C CYS A 18 21.343 -4.646 -6.974 1.00 0.00 C ATOM 256 O CYS A 18 22.235 -4.290 -7.727 1.00 0.00 O ATOM 257 CB CYS A 18 21.039 -4.589 -4.504 1.00 0.00 C ATOM 258 SG CYS A 18 21.372 -3.485 -3.110 1.00 0.00 S ATOM 0 H CYS A 18 18.987 -3.353 -5.134 1.00 0.00 H new ATOM 0 HA CYS A 18 21.595 -2.911 -5.734 1.00 0.00 H new ATOM 0 HB2 CYS A 18 20.114 -5.139 -4.332 1.00 0.00 H new ATOM 0 HB3 CYS A 18 21.836 -5.327 -4.595 1.00 0.00 H new ATOM 263 N ARG A 19 20.698 -5.794 -7.130 1.00 0.00 N ATOM 264 CA ARG A 19 21.035 -6.696 -8.223 1.00 0.00 C ATOM 265 C ARG A 19 20.448 -6.204 -9.535 1.00 0.00 C ATOM 266 O ARG A 19 20.529 -6.888 -10.557 1.00 0.00 O ATOM 267 CB ARG A 19 20.504 -8.091 -7.922 1.00 0.00 C ATOM 268 CG ARG A 19 21.533 -8.869 -7.099 1.00 0.00 C ATOM 269 CD ARG A 19 21.857 -8.112 -5.811 1.00 0.00 C ATOM 270 NE ARG A 19 23.032 -7.268 -5.999 1.00 0.00 N ATOM 271 CZ ARG A 19 23.857 -6.993 -4.989 1.00 0.00 C ATOM 272 NH1 ARG A 19 23.618 -7.469 -3.795 1.00 0.00 N ATOM 273 NH2 ARG A 19 24.905 -6.244 -5.190 1.00 0.00 N ATOM 0 H ARG A 19 19.947 -6.120 -6.522 1.00 0.00 H new ATOM 0 HA ARG A 19 22.120 -6.726 -8.318 1.00 0.00 H new ATOM 0 HB2 ARG A 19 19.564 -8.022 -7.375 1.00 0.00 H new ATOM 0 HB3 ARG A 19 20.294 -8.619 -8.852 1.00 0.00 H new ATOM 0 HG2 ARG A 19 21.145 -9.859 -6.860 1.00 0.00 H new ATOM 0 HG3 ARG A 19 22.442 -9.015 -7.683 1.00 0.00 H new ATOM 0 HD2 ARG A 19 21.005 -7.499 -5.517 1.00 0.00 H new ATOM 0 HD3 ARG A 19 22.035 -8.819 -5.001 1.00 0.00 H new ATOM 0 HE ARG A 19 23.226 -6.880 -6.922 1.00 0.00 H new ATOM 0 HH11 ARG A 19 22.798 -8.053 -3.634 1.00 0.00 H new ATOM 0 HH12 ARG A 19 24.252 -7.256 -3.025 1.00 0.00 H new ATOM 0 HH21 ARG A 19 25.093 -5.869 -6.120 1.00 0.00 H new ATOM 0 HH22 ARG A 19 25.537 -6.033 -4.418 1.00 0.00 H new ATOM 287 N ASP A 20 19.854 -5.018 -9.503 1.00 0.00 N ATOM 288 CA ASP A 20 19.257 -4.449 -10.703 1.00 0.00 C ATOM 289 C ASP A 20 20.155 -3.364 -11.284 1.00 0.00 C ATOM 290 O ASP A 20 19.891 -2.855 -12.371 1.00 0.00 O ATOM 291 CB ASP A 20 17.889 -3.851 -10.377 1.00 0.00 C ATOM 292 CG ASP A 20 16.854 -4.309 -11.398 1.00 0.00 C ATOM 293 OD1 ASP A 20 16.651 -5.506 -11.511 1.00 0.00 O ATOM 294 OD2 ASP A 20 16.276 -3.454 -12.049 1.00 0.00 O ATOM 0 H ASP A 20 19.773 -4.437 -8.669 1.00 0.00 H new ATOM 0 HA ASP A 20 19.140 -5.246 -11.437 1.00 0.00 H new ATOM 0 HB2 ASP A 20 17.581 -4.154 -9.376 1.00 0.00 H new ATOM 0 HB3 ASP A 20 17.951 -2.763 -10.375 1.00 0.00 H new ATOM 299 N LYS A 21 21.219 -3.012 -10.555 1.00 0.00 N ATOM 300 CA LYS A 21 22.140 -1.978 -11.025 1.00 0.00 C ATOM 301 C LYS A 21 23.519 -2.577 -11.286 1.00 0.00 C ATOM 302 O LYS A 21 24.442 -1.879 -11.702 1.00 0.00 O ATOM 303 CB LYS A 21 22.230 -0.841 -9.993 1.00 0.00 C ATOM 304 CG LYS A 21 23.095 -1.282 -8.816 1.00 0.00 C ATOM 305 CD LYS A 21 22.937 -0.304 -7.655 1.00 0.00 C ATOM 306 CE LYS A 21 24.286 -0.137 -6.956 1.00 0.00 C ATOM 307 NZ LYS A 21 25.227 0.580 -7.860 1.00 0.00 N ATOM 0 H LYS A 21 21.460 -3.421 -9.652 1.00 0.00 H new ATOM 0 HA LYS A 21 21.761 -1.567 -11.961 1.00 0.00 H new ATOM 0 HB2 LYS A 21 22.655 0.050 -10.455 1.00 0.00 H new ATOM 0 HB3 LYS A 21 21.233 -0.574 -9.644 1.00 0.00 H new ATOM 0 HG2 LYS A 21 22.808 -2.285 -8.499 1.00 0.00 H new ATOM 0 HG3 LYS A 21 24.140 -1.331 -9.121 1.00 0.00 H new ATOM 0 HD2 LYS A 21 22.581 0.659 -8.020 1.00 0.00 H new ATOM 0 HD3 LYS A 21 22.192 -0.673 -6.951 1.00 0.00 H new ATOM 0 HE2 LYS A 21 24.160 0.421 -6.028 1.00 0.00 H new ATOM 0 HE3 LYS A 21 24.693 -1.112 -6.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 26.077 -0.001 -8.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 24.764 0.755 -8.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 25.498 1.487 -7.430 1.00 0.00 H new ATOM 321 N VAL A 22 23.649 -3.878 -11.040 1.00 0.00 N ATOM 322 CA VAL A 22 24.906 -4.562 -11.257 1.00 0.00 C ATOM 323 C VAL A 22 24.660 -5.938 -11.872 1.00 0.00 C ATOM 324 O VAL A 22 25.229 -6.269 -12.912 1.00 0.00 O ATOM 325 CB VAL A 22 25.645 -4.725 -9.938 1.00 0.00 C ATOM 326 CG1 VAL A 22 26.590 -3.544 -9.724 1.00 0.00 C ATOM 327 CG2 VAL A 22 24.655 -4.793 -8.780 1.00 0.00 C ATOM 0 H VAL A 22 22.897 -4.472 -10.691 1.00 0.00 H new ATOM 0 HA VAL A 22 25.511 -3.966 -11.941 1.00 0.00 H new ATOM 0 HB VAL A 22 26.218 -5.652 -9.974 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.117 -3.666 -8.778 1.00 0.00 H new ATOM 0 HG12 VAL A 22 27.313 -3.504 -10.539 1.00 0.00 H new ATOM 0 HG13 VAL A 22 26.016 -2.618 -9.703 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.199 -4.910 -7.843 1.00 0.00 H new ATOM 0 HG22 VAL A 22 24.069 -3.874 -8.748 1.00 0.00 H new ATOM 0 HG23 VAL A 22 23.988 -5.644 -8.921 1.00 0.00 H new ATOM 337 N LYS A 23 23.808 -6.735 -11.227 1.00 0.00 N ATOM 338 CA LYS A 23 23.501 -8.068 -11.728 1.00 0.00 C ATOM 339 C LYS A 23 22.214 -8.049 -12.546 1.00 0.00 C ATOM 340 O LYS A 23 21.988 -7.138 -13.343 1.00 0.00 O ATOM 341 CB LYS A 23 23.352 -9.045 -10.561 1.00 0.00 C ATOM 342 CG LYS A 23 24.498 -8.830 -9.569 1.00 0.00 C ATOM 343 CD LYS A 23 25.836 -8.937 -10.304 1.00 0.00 C ATOM 344 CE LYS A 23 26.951 -9.216 -9.293 1.00 0.00 C ATOM 345 NZ LYS A 23 28.273 -9.138 -9.978 1.00 0.00 N ATOM 0 H LYS A 23 23.324 -6.481 -10.366 1.00 0.00 H new ATOM 0 HA LYS A 23 24.321 -8.392 -12.369 1.00 0.00 H new ATOM 0 HB2 LYS A 23 22.393 -8.893 -10.065 1.00 0.00 H new ATOM 0 HB3 LYS A 23 23.362 -10.071 -10.928 1.00 0.00 H new ATOM 0 HG2 LYS A 23 24.407 -7.851 -9.098 1.00 0.00 H new ATOM 0 HG3 LYS A 23 24.448 -9.573 -8.773 1.00 0.00 H new ATOM 0 HD2 LYS A 23 25.794 -9.735 -11.045 1.00 0.00 H new ATOM 0 HD3 LYS A 23 26.042 -8.012 -10.843 1.00 0.00 H new ATOM 0 HE2 LYS A 23 26.908 -8.493 -8.479 1.00 0.00 H new ATOM 0 HE3 LYS A 23 26.816 -10.203 -8.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 29.031 -9.327 -9.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 28.311 -9.845 -10.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 28.400 -8.187 -10.380 1.00 0.00 H new ATOM 359 N THR A 24 21.374 -9.058 -12.344 1.00 0.00 N ATOM 360 CA THR A 24 20.112 -9.146 -13.068 1.00 0.00 C ATOM 361 C THR A 24 19.013 -9.698 -12.166 1.00 0.00 C ATOM 362 O THR A 24 19.164 -9.746 -10.944 1.00 0.00 O ATOM 363 CB THR A 24 20.275 -10.051 -14.292 1.00 0.00 C ATOM 364 OG1 THR A 24 19.052 -10.091 -15.014 1.00 0.00 O ATOM 365 CG2 THR A 24 20.649 -11.463 -13.838 1.00 0.00 C ATOM 0 H THR A 24 21.543 -9.822 -11.689 1.00 0.00 H new ATOM 0 HA THR A 24 19.830 -8.144 -13.392 1.00 0.00 H new ATOM 0 HB THR A 24 21.064 -9.658 -14.934 1.00 0.00 H new ATOM 0 HG1 THR A 24 19.154 -10.668 -15.799 1.00 0.00 H new ATOM 0 HG21 THR A 24 20.765 -12.107 -14.710 1.00 0.00 H new ATOM 0 HG22 THR A 24 21.587 -11.430 -13.284 1.00 0.00 H new ATOM 0 HG23 THR A 24 19.862 -11.859 -13.196 1.00 0.00 H new ATOM 373 N ASP A 25 17.907 -10.114 -12.774 1.00 0.00 N ATOM 374 CA ASP A 25 16.788 -10.660 -12.015 1.00 0.00 C ATOM 375 C ASP A 25 17.176 -11.985 -11.364 1.00 0.00 C ATOM 376 O ASP A 25 17.033 -12.158 -10.153 1.00 0.00 O ATOM 377 CB ASP A 25 15.587 -10.876 -12.938 1.00 0.00 C ATOM 378 CG ASP A 25 14.308 -10.432 -12.239 1.00 0.00 C ATOM 379 OD1 ASP A 25 14.010 -10.977 -11.190 1.00 0.00 O ATOM 380 OD2 ASP A 25 13.644 -9.553 -12.764 1.00 0.00 O ATOM 0 H ASP A 25 17.762 -10.084 -13.783 1.00 0.00 H new ATOM 0 HA ASP A 25 16.523 -9.948 -11.233 1.00 0.00 H new ATOM 0 HB2 ASP A 25 15.721 -10.313 -13.861 1.00 0.00 H new ATOM 0 HB3 ASP A 25 15.514 -11.928 -13.214 1.00 0.00 H new ATOM 385 N GLY A 26 17.668 -12.916 -12.177 1.00 0.00 N ATOM 386 CA GLY A 26 18.072 -14.222 -11.671 1.00 0.00 C ATOM 387 C GLY A 26 18.970 -14.077 -10.447 1.00 0.00 C ATOM 388 O GLY A 26 19.072 -14.990 -9.628 1.00 0.00 O ATOM 0 H GLY A 26 17.795 -12.791 -13.181 1.00 0.00 H new ATOM 0 HA2 GLY A 26 17.188 -14.805 -11.412 1.00 0.00 H new ATOM 0 HA3 GLY A 26 18.599 -14.772 -12.451 1.00 0.00 H new ATOM 392 N TYR A 27 19.620 -12.923 -10.330 1.00 0.00 N ATOM 393 CA TYR A 27 20.508 -12.671 -9.202 1.00 0.00 C ATOM 394 C TYR A 27 19.716 -12.158 -8.003 1.00 0.00 C ATOM 395 O TYR A 27 19.846 -12.678 -6.894 1.00 0.00 O ATOM 396 CB TYR A 27 21.572 -11.645 -9.594 1.00 0.00 C ATOM 397 CG TYR A 27 22.943 -12.259 -9.439 1.00 0.00 C ATOM 398 CD1 TYR A 27 23.608 -12.187 -8.209 1.00 0.00 C ATOM 399 CD2 TYR A 27 23.550 -12.899 -10.526 1.00 0.00 C ATOM 400 CE1 TYR A 27 24.879 -12.756 -8.066 1.00 0.00 C ATOM 401 CE2 TYR A 27 24.820 -13.468 -10.383 1.00 0.00 C ATOM 402 CZ TYR A 27 25.485 -13.398 -9.154 1.00 0.00 C ATOM 403 OH TYR A 27 26.738 -13.958 -9.013 1.00 0.00 O ATOM 0 H TYR A 27 19.549 -12.154 -10.997 1.00 0.00 H new ATOM 0 HA TYR A 27 20.994 -13.608 -8.928 1.00 0.00 H new ATOM 0 HB2 TYR A 27 21.420 -11.323 -10.624 1.00 0.00 H new ATOM 0 HB3 TYR A 27 21.486 -10.758 -8.967 1.00 0.00 H new ATOM 0 HD1 TYR A 27 23.140 -11.692 -7.370 1.00 0.00 H new ATOM 0 HD2 TYR A 27 23.038 -12.954 -11.475 1.00 0.00 H new ATOM 0 HE1 TYR A 27 25.392 -12.700 -7.117 1.00 0.00 H new ATOM 0 HE2 TYR A 27 25.288 -13.962 -11.222 1.00 0.00 H new ATOM 0 HH TYR A 27 27.012 -14.364 -9.862 1.00 0.00 H new ATOM 413 N PHE A 28 18.896 -11.136 -8.235 1.00 0.00 N ATOM 414 CA PHE A 28 18.085 -10.559 -7.168 1.00 0.00 C ATOM 415 C PHE A 28 17.380 -11.660 -6.381 1.00 0.00 C ATOM 416 O PHE A 28 17.193 -11.547 -5.169 1.00 0.00 O ATOM 417 CB PHE A 28 17.044 -9.605 -7.762 1.00 0.00 C ATOM 418 CG PHE A 28 15.701 -9.863 -7.125 1.00 0.00 C ATOM 419 CD1 PHE A 28 15.442 -9.401 -5.829 1.00 0.00 C ATOM 420 CD2 PHE A 28 14.715 -10.563 -7.829 1.00 0.00 C ATOM 421 CE1 PHE A 28 14.196 -9.640 -5.237 1.00 0.00 C ATOM 422 CE2 PHE A 28 13.469 -10.801 -7.238 1.00 0.00 C ATOM 423 CZ PHE A 28 13.210 -10.340 -5.942 1.00 0.00 C ATOM 0 H PHE A 28 18.776 -10.693 -9.146 1.00 0.00 H new ATOM 0 HA PHE A 28 18.740 -10.007 -6.494 1.00 0.00 H new ATOM 0 HB2 PHE A 28 17.345 -8.571 -7.594 1.00 0.00 H new ATOM 0 HB3 PHE A 28 16.980 -9.747 -8.841 1.00 0.00 H new ATOM 0 HD1 PHE A 28 16.203 -8.860 -5.286 1.00 0.00 H new ATOM 0 HD2 PHE A 28 14.916 -10.920 -8.828 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.996 -9.285 -4.237 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.707 -11.340 -7.782 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.249 -10.525 -5.486 1.00 0.00 H new ATOM 433 N TYR A 29 16.993 -12.722 -7.078 1.00 0.00 N ATOM 434 CA TYR A 29 16.310 -13.838 -6.432 1.00 0.00 C ATOM 435 C TYR A 29 17.117 -14.341 -5.238 1.00 0.00 C ATOM 436 O TYR A 29 16.564 -14.626 -4.175 1.00 0.00 O ATOM 437 CB TYR A 29 16.114 -14.978 -7.432 1.00 0.00 C ATOM 438 CG TYR A 29 14.672 -15.423 -7.415 1.00 0.00 C ATOM 439 CD1 TYR A 29 14.152 -16.069 -6.287 1.00 0.00 C ATOM 440 CD2 TYR A 29 13.851 -15.189 -8.527 1.00 0.00 C ATOM 441 CE1 TYR A 29 12.815 -16.483 -6.270 1.00 0.00 C ATOM 442 CE2 TYR A 29 12.514 -15.603 -8.510 1.00 0.00 C ATOM 443 CZ TYR A 29 11.996 -16.249 -7.381 1.00 0.00 C ATOM 444 OH TYR A 29 10.677 -16.656 -7.364 1.00 0.00 O ATOM 0 H TYR A 29 17.138 -12.834 -8.081 1.00 0.00 H new ATOM 0 HA TYR A 29 15.338 -13.491 -6.080 1.00 0.00 H new ATOM 0 HB2 TYR A 29 16.392 -14.649 -8.433 1.00 0.00 H new ATOM 0 HB3 TYR A 29 16.766 -15.814 -7.179 1.00 0.00 H new ATOM 0 HD1 TYR A 29 14.783 -16.248 -5.429 1.00 0.00 H new ATOM 0 HD2 TYR A 29 14.250 -14.689 -9.397 1.00 0.00 H new ATOM 0 HE1 TYR A 29 12.415 -16.983 -5.400 1.00 0.00 H new ATOM 0 HE2 TYR A 29 11.882 -15.424 -9.367 1.00 0.00 H new ATOM 0 HH TYR A 29 10.250 -16.416 -8.213 1.00 0.00 H new ATOM 454 N GLU A 30 18.427 -14.446 -5.421 1.00 0.00 N ATOM 455 CA GLU A 30 19.301 -14.913 -4.356 1.00 0.00 C ATOM 456 C GLU A 30 19.443 -13.848 -3.273 1.00 0.00 C ATOM 457 O GLU A 30 19.508 -14.162 -2.086 1.00 0.00 O ATOM 458 CB GLU A 30 20.677 -15.259 -4.923 1.00 0.00 C ATOM 459 CG GLU A 30 20.643 -16.664 -5.525 1.00 0.00 C ATOM 460 CD GLU A 30 19.519 -16.764 -6.551 1.00 0.00 C ATOM 461 OE1 GLU A 30 19.584 -16.054 -7.542 1.00 0.00 O ATOM 462 OE2 GLU A 30 18.609 -17.546 -6.330 1.00 0.00 O ATOM 0 H GLU A 30 18.904 -14.215 -6.292 1.00 0.00 H new ATOM 0 HA GLU A 30 18.859 -15.805 -3.913 1.00 0.00 H new ATOM 0 HB2 GLU A 30 20.961 -14.533 -5.684 1.00 0.00 H new ATOM 0 HB3 GLU A 30 21.430 -15.207 -4.136 1.00 0.00 H new ATOM 0 HG2 GLU A 30 21.599 -16.890 -5.997 1.00 0.00 H new ATOM 0 HG3 GLU A 30 20.495 -17.403 -4.737 1.00 0.00 H new ATOM 469 N CYS A 31 19.487 -12.588 -3.691 1.00 0.00 N ATOM 470 CA CYS A 31 19.619 -11.484 -2.745 1.00 0.00 C ATOM 471 C CYS A 31 18.487 -11.515 -1.724 1.00 0.00 C ATOM 472 O CYS A 31 18.677 -11.158 -0.561 1.00 0.00 O ATOM 473 CB CYS A 31 19.590 -10.151 -3.500 1.00 0.00 C ATOM 474 SG CYS A 31 20.084 -8.807 -2.391 1.00 0.00 S ATOM 0 H CYS A 31 19.434 -12.306 -4.670 1.00 0.00 H new ATOM 0 HA CYS A 31 20.568 -11.588 -2.220 1.00 0.00 H new ATOM 0 HB2 CYS A 31 20.262 -10.193 -4.357 1.00 0.00 H new ATOM 0 HB3 CYS A 31 18.589 -9.965 -3.889 1.00 0.00 H new ATOM 479 N CYS A 32 17.309 -11.941 -2.166 1.00 0.00 N ATOM 480 CA CYS A 32 16.152 -12.012 -1.280 1.00 0.00 C ATOM 481 C CYS A 32 16.225 -13.255 -0.400 1.00 0.00 C ATOM 482 O CYS A 32 15.911 -13.206 0.790 1.00 0.00 O ATOM 483 CB CYS A 32 14.863 -12.044 -2.104 1.00 0.00 C ATOM 484 SG CYS A 32 13.873 -10.573 -1.733 1.00 0.00 S ATOM 0 H CYS A 32 17.130 -12.240 -3.125 1.00 0.00 H new ATOM 0 HA CYS A 32 16.154 -11.128 -0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 32 15.099 -12.078 -3.168 1.00 0.00 H new ATOM 0 HB3 CYS A 32 14.295 -12.945 -1.875 1.00 0.00 H new ATOM 489 N THR A 33 16.632 -14.369 -0.996 1.00 0.00 N ATOM 490 CA THR A 33 16.737 -15.624 -0.260 1.00 0.00 C ATOM 491 C THR A 33 18.027 -15.663 0.552 1.00 0.00 C ATOM 492 O THR A 33 18.185 -16.492 1.449 1.00 0.00 O ATOM 493 CB THR A 33 16.704 -16.809 -1.232 1.00 0.00 C ATOM 494 OG1 THR A 33 17.869 -16.782 -2.043 1.00 0.00 O ATOM 495 CG2 THR A 33 15.458 -16.729 -2.122 1.00 0.00 C ATOM 0 H THR A 33 16.893 -14.430 -1.980 1.00 0.00 H new ATOM 0 HA THR A 33 15.890 -15.694 0.422 1.00 0.00 H new ATOM 0 HB THR A 33 16.672 -17.738 -0.662 1.00 0.00 H new ATOM 0 HG1 THR A 33 18.314 -15.914 -1.948 1.00 0.00 H new ATOM 0 HG21 THR A 33 15.446 -17.576 -2.808 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.564 -16.754 -1.499 1.00 0.00 H new ATOM 0 HG23 THR A 33 15.477 -15.800 -2.692 1.00 0.00 H new ATOM 503 N SER A 34 18.948 -14.761 0.232 1.00 0.00 N ATOM 504 CA SER A 34 20.222 -14.697 0.936 1.00 0.00 C ATOM 505 C SER A 34 20.209 -13.567 1.962 1.00 0.00 C ATOM 506 O SER A 34 19.795 -12.447 1.661 1.00 0.00 O ATOM 507 CB SER A 34 21.356 -14.468 -0.062 1.00 0.00 C ATOM 508 OG SER A 34 21.184 -13.204 -0.683 1.00 0.00 O ATOM 0 H SER A 34 18.837 -14.067 -0.507 1.00 0.00 H new ATOM 0 HA SER A 34 20.379 -15.643 1.455 1.00 0.00 H new ATOM 0 HB2 SER A 34 22.319 -14.508 0.448 1.00 0.00 H new ATOM 0 HB3 SER A 34 21.360 -15.258 -0.813 1.00 0.00 H new ATOM 0 HG SER A 34 20.334 -13.192 -1.170 1.00 0.00 H new ATOM 514 N ASP A 35 20.663 -13.870 3.173 1.00 0.00 N ATOM 515 CA ASP A 35 20.699 -12.870 4.235 1.00 0.00 C ATOM 516 C ASP A 35 21.961 -12.018 4.126 1.00 0.00 C ATOM 517 O ASP A 35 21.886 -10.799 3.975 1.00 0.00 O ATOM 518 CB ASP A 35 20.663 -13.558 5.600 1.00 0.00 C ATOM 519 CG ASP A 35 19.294 -14.192 5.829 1.00 0.00 C ATOM 520 OD1 ASP A 35 18.367 -13.458 6.128 1.00 0.00 O ATOM 521 OD2 ASP A 35 19.193 -15.400 5.698 1.00 0.00 O ATOM 0 H ASP A 35 21.008 -14.791 3.443 1.00 0.00 H new ATOM 0 HA ASP A 35 19.827 -12.224 4.130 1.00 0.00 H new ATOM 0 HB2 ASP A 35 21.440 -14.321 5.652 1.00 0.00 H new ATOM 0 HB3 ASP A 35 20.874 -12.834 6.387 1.00 0.00 H new ATOM 526 N SER A 36 23.116 -12.670 4.204 1.00 0.00 N ATOM 527 CA SER A 36 24.389 -11.964 4.112 1.00 0.00 C ATOM 528 C SER A 36 24.331 -10.888 3.032 1.00 0.00 C ATOM 529 O SER A 36 24.908 -9.811 3.184 1.00 0.00 O ATOM 530 CB SER A 36 25.511 -12.949 3.789 1.00 0.00 C ATOM 531 OG SER A 36 26.566 -12.785 4.728 1.00 0.00 O ATOM 0 H SER A 36 23.197 -13.679 4.330 1.00 0.00 H new ATOM 0 HA SER A 36 24.587 -11.489 5.073 1.00 0.00 H new ATOM 0 HB2 SER A 36 25.134 -13.971 3.823 1.00 0.00 H new ATOM 0 HB3 SER A 36 25.880 -12.779 2.777 1.00 0.00 H new ATOM 0 HG SER A 36 27.287 -13.417 4.524 1.00 0.00 H new ATOM 537 N THR A 37 23.632 -11.187 1.941 1.00 0.00 N ATOM 538 CA THR A 37 23.508 -10.239 0.841 1.00 0.00 C ATOM 539 C THR A 37 22.601 -9.075 1.232 1.00 0.00 C ATOM 540 O THR A 37 22.999 -7.913 1.155 1.00 0.00 O ATOM 541 CB THR A 37 22.934 -10.943 -0.391 1.00 0.00 C ATOM 542 OG1 THR A 37 23.445 -12.267 -0.456 1.00 0.00 O ATOM 543 CG2 THR A 37 23.332 -10.177 -1.653 1.00 0.00 C ATOM 0 H THR A 37 23.146 -12.072 1.796 1.00 0.00 H new ATOM 0 HA THR A 37 24.499 -9.849 0.610 1.00 0.00 H new ATOM 0 HB THR A 37 21.847 -10.975 -0.319 1.00 0.00 H new ATOM 0 HG1 THR A 37 22.802 -12.843 -0.920 1.00 0.00 H new ATOM 0 HG21 THR A 37 22.922 -10.680 -2.529 1.00 0.00 H new ATOM 0 HG22 THR A 37 22.939 -9.161 -1.601 1.00 0.00 H new ATOM 0 HG23 THR A 37 24.419 -10.142 -1.730 1.00 0.00 H new ATOM 551 N PHE A 38 21.380 -9.396 1.649 1.00 0.00 N ATOM 552 CA PHE A 38 20.424 -8.368 2.046 1.00 0.00 C ATOM 553 C PHE A 38 21.081 -7.348 2.969 1.00 0.00 C ATOM 554 O PHE A 38 20.794 -6.153 2.894 1.00 0.00 O ATOM 555 CB PHE A 38 19.235 -9.011 2.760 1.00 0.00 C ATOM 556 CG PHE A 38 18.433 -7.941 3.462 1.00 0.00 C ATOM 557 CD1 PHE A 38 17.631 -7.068 2.719 1.00 0.00 C ATOM 558 CD2 PHE A 38 18.494 -7.822 4.855 1.00 0.00 C ATOM 559 CE1 PHE A 38 16.888 -6.075 3.369 1.00 0.00 C ATOM 560 CE2 PHE A 38 17.750 -6.830 5.506 1.00 0.00 C ATOM 561 CZ PHE A 38 16.947 -5.956 4.762 1.00 0.00 C ATOM 0 H PHE A 38 21.031 -10.352 1.721 1.00 0.00 H new ATOM 0 HA PHE A 38 20.078 -7.856 1.148 1.00 0.00 H new ATOM 0 HB2 PHE A 38 18.608 -9.539 2.042 1.00 0.00 H new ATOM 0 HB3 PHE A 38 19.586 -9.750 3.481 1.00 0.00 H new ATOM 0 HD1 PHE A 38 17.585 -7.160 1.644 1.00 0.00 H new ATOM 0 HD2 PHE A 38 19.115 -8.495 5.428 1.00 0.00 H new ATOM 0 HE1 PHE A 38 16.269 -5.401 2.795 1.00 0.00 H new ATOM 0 HE2 PHE A 38 17.795 -6.739 6.581 1.00 0.00 H new ATOM 0 HZ PHE A 38 16.374 -5.190 5.263 1.00 0.00 H new ATOM 571 N LYS A 39 21.964 -7.826 3.840 1.00 0.00 N ATOM 572 CA LYS A 39 22.654 -6.944 4.775 1.00 0.00 C ATOM 573 C LYS A 39 23.649 -6.053 4.040 1.00 0.00 C ATOM 574 O LYS A 39 23.880 -4.909 4.431 1.00 0.00 O ATOM 575 CB LYS A 39 23.388 -7.776 5.829 1.00 0.00 C ATOM 576 CG LYS A 39 22.385 -8.666 6.566 1.00 0.00 C ATOM 577 CD LYS A 39 22.462 -8.392 8.069 1.00 0.00 C ATOM 578 CE LYS A 39 23.848 -8.781 8.590 1.00 0.00 C ATOM 579 NZ LYS A 39 24.537 -7.570 9.119 1.00 0.00 N ATOM 0 H LYS A 39 22.217 -8.811 3.918 1.00 0.00 H new ATOM 0 HA LYS A 39 21.913 -6.311 5.263 1.00 0.00 H new ATOM 0 HB2 LYS A 39 24.154 -8.389 5.355 1.00 0.00 H new ATOM 0 HB3 LYS A 39 23.897 -7.120 6.536 1.00 0.00 H new ATOM 0 HG2 LYS A 39 21.376 -8.472 6.202 1.00 0.00 H new ATOM 0 HG3 LYS A 39 22.600 -9.716 6.366 1.00 0.00 H new ATOM 0 HD2 LYS A 39 22.270 -7.337 8.267 1.00 0.00 H new ATOM 0 HD3 LYS A 39 21.693 -8.960 8.593 1.00 0.00 H new ATOM 0 HE2 LYS A 39 23.756 -9.532 9.375 1.00 0.00 H new ATOM 0 HE3 LYS A 39 24.437 -9.227 7.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 25.566 -7.682 9.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 24.224 -6.733 8.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 24.303 -7.449 10.125 1.00 0.00 H new ATOM 593 N LYS A 40 24.238 -6.583 2.974 1.00 0.00 N ATOM 594 CA LYS A 40 25.206 -5.823 2.194 1.00 0.00 C ATOM 595 C LYS A 40 24.495 -4.900 1.214 1.00 0.00 C ATOM 596 O LYS A 40 25.000 -3.830 0.872 1.00 0.00 O ATOM 597 CB LYS A 40 26.124 -6.777 1.428 1.00 0.00 C ATOM 598 CG LYS A 40 27.368 -6.023 0.952 1.00 0.00 C ATOM 599 CD LYS A 40 28.267 -6.972 0.158 1.00 0.00 C ATOM 600 CE LYS A 40 29.628 -6.312 -0.073 1.00 0.00 C ATOM 601 NZ LYS A 40 30.003 -6.436 -1.511 1.00 0.00 N ATOM 0 H LYS A 40 24.064 -7.528 2.633 1.00 0.00 H new ATOM 0 HA LYS A 40 25.802 -5.218 2.877 1.00 0.00 H new ATOM 0 HB2 LYS A 40 26.414 -7.610 2.068 1.00 0.00 H new ATOM 0 HB3 LYS A 40 25.594 -7.200 0.574 1.00 0.00 H new ATOM 0 HG2 LYS A 40 27.077 -5.176 0.331 1.00 0.00 H new ATOM 0 HG3 LYS A 40 27.911 -5.620 1.807 1.00 0.00 H new ATOM 0 HD2 LYS A 40 28.393 -7.909 0.700 1.00 0.00 H new ATOM 0 HD3 LYS A 40 27.802 -7.216 -0.797 1.00 0.00 H new ATOM 0 HE2 LYS A 40 29.588 -5.261 0.214 1.00 0.00 H new ATOM 0 HE3 LYS A 40 30.384 -6.785 0.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 30.928 -5.988 -1.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 30.057 -7.442 -1.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 29.286 -5.965 -2.099 1.00 0.00 H new ATOM 615 N CYS A 41 23.319 -5.320 0.764 1.00 0.00 N ATOM 616 CA CYS A 41 22.545 -4.521 -0.178 1.00 0.00 C ATOM 617 C CYS A 41 22.017 -3.258 0.492 1.00 0.00 C ATOM 618 O CYS A 41 22.377 -2.147 0.111 1.00 0.00 O ATOM 619 CB CYS A 41 21.372 -5.335 -0.718 1.00 0.00 C ATOM 620 SG CYS A 41 20.247 -4.233 -1.608 1.00 0.00 S ATOM 0 H CYS A 41 22.883 -6.202 1.033 1.00 0.00 H new ATOM 0 HA CYS A 41 23.201 -4.237 -1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 41 21.733 -6.120 -1.382 1.00 0.00 H new ATOM 0 HB3 CYS A 41 20.847 -5.827 0.101 1.00 0.00 H new ATOM 625 N GLN A 42 21.157 -3.437 1.489 1.00 0.00 N ATOM 626 CA GLN A 42 20.584 -2.304 2.201 1.00 0.00 C ATOM 627 C GLN A 42 21.644 -1.231 2.433 1.00 0.00 C ATOM 628 O GLN A 42 21.366 -0.037 2.334 1.00 0.00 O ATOM 629 CB GLN A 42 20.018 -2.766 3.548 1.00 0.00 C ATOM 630 CG GLN A 42 21.166 -3.189 4.469 1.00 0.00 C ATOM 631 CD GLN A 42 20.613 -3.907 5.695 1.00 0.00 C ATOM 632 OE1 GLN A 42 19.908 -4.908 5.564 1.00 0.00 O ATOM 633 NE2 GLN A 42 20.894 -3.454 6.885 1.00 0.00 N ATOM 0 H GLN A 42 20.844 -4.350 1.820 1.00 0.00 H new ATOM 0 HA GLN A 42 19.781 -1.883 1.596 1.00 0.00 H new ATOM 0 HB2 GLN A 42 19.446 -1.961 4.009 1.00 0.00 H new ATOM 0 HB3 GLN A 42 19.332 -3.600 3.399 1.00 0.00 H new ATOM 0 HG2 GLN A 42 21.852 -3.844 3.932 1.00 0.00 H new ATOM 0 HG3 GLN A 42 21.738 -2.314 4.777 1.00 0.00 H new ATOM 0 HE21 GLN A 42 21.478 -2.625 6.990 1.00 0.00 H new ATOM 0 HE22 GLN A 42 20.530 -3.929 7.711 1.00 0.00 H new ATOM 642 N ASP A 43 22.863 -1.671 2.747 1.00 0.00 N ATOM 643 CA ASP A 43 23.960 -0.740 2.992 1.00 0.00 C ATOM 644 C ASP A 43 24.243 0.090 1.746 1.00 0.00 C ATOM 645 O ASP A 43 24.564 1.276 1.836 1.00 0.00 O ATOM 646 CB ASP A 43 25.220 -1.508 3.394 1.00 0.00 C ATOM 647 CG ASP A 43 26.081 -0.652 4.319 1.00 0.00 C ATOM 648 OD1 ASP A 43 25.963 0.560 4.250 1.00 0.00 O ATOM 649 OD2 ASP A 43 26.844 -1.223 5.082 1.00 0.00 O ATOM 0 H ASP A 43 23.112 -2.656 2.837 1.00 0.00 H new ATOM 0 HA ASP A 43 23.670 -0.072 3.803 1.00 0.00 H new ATOM 0 HB2 ASP A 43 24.946 -2.436 3.895 1.00 0.00 H new ATOM 0 HB3 ASP A 43 25.788 -1.782 2.505 1.00 0.00 H new ATOM 654 N LEU A 44 24.121 -0.539 0.583 1.00 0.00 N ATOM 655 CA LEU A 44 24.362 0.153 -0.674 1.00 0.00 C ATOM 656 C LEU A 44 23.224 1.120 -0.970 1.00 0.00 C ATOM 657 O LEU A 44 23.454 2.299 -1.242 1.00 0.00 O ATOM 658 CB LEU A 44 24.489 -0.855 -1.822 1.00 0.00 C ATOM 659 CG LEU A 44 25.939 -1.325 -1.930 1.00 0.00 C ATOM 660 CD1 LEU A 44 25.979 -2.727 -2.541 1.00 0.00 C ATOM 661 CD2 LEU A 44 26.720 -0.358 -2.821 1.00 0.00 C ATOM 0 H LEU A 44 23.859 -1.520 0.486 1.00 0.00 H new ATOM 0 HA LEU A 44 25.294 0.712 -0.585 1.00 0.00 H new ATOM 0 HB2 LEU A 44 23.832 -1.707 -1.647 1.00 0.00 H new ATOM 0 HB3 LEU A 44 24.173 -0.397 -2.759 1.00 0.00 H new ATOM 0 HG LEU A 44 26.388 -1.351 -0.937 1.00 0.00 H new ATOM 0 HD11 LEU A 44 27.014 -3.061 -2.618 1.00 0.00 H new ATOM 0 HD12 LEU A 44 25.421 -3.416 -1.907 1.00 0.00 H new ATOM 0 HD13 LEU A 44 25.531 -2.704 -3.534 1.00 0.00 H new ATOM 0 HD21 LEU A 44 27.755 -0.691 -2.900 1.00 0.00 H new ATOM 0 HD22 LEU A 44 26.270 -0.334 -3.814 1.00 0.00 H new ATOM 0 HD23 LEU A 44 26.692 0.641 -2.386 1.00 0.00 H new ATOM 673 N LEU A 45 21.996 0.618 -0.917 1.00 0.00 N ATOM 674 CA LEU A 45 20.837 1.452 -1.185 1.00 0.00 C ATOM 675 C LEU A 45 20.758 2.596 -0.185 1.00 0.00 C ATOM 676 O LEU A 45 20.642 3.762 -0.567 1.00 0.00 O ATOM 677 CB LEU A 45 19.560 0.610 -1.104 1.00 0.00 C ATOM 678 CG LEU A 45 19.010 0.327 -2.506 1.00 0.00 C ATOM 679 CD1 LEU A 45 18.644 1.642 -3.204 1.00 0.00 C ATOM 680 CD2 LEU A 45 20.052 -0.440 -3.331 1.00 0.00 C ATOM 0 H LEU A 45 21.781 -0.354 -0.693 1.00 0.00 H new ATOM 0 HA LEU A 45 20.935 1.869 -2.187 1.00 0.00 H new ATOM 0 HB2 LEU A 45 19.770 -0.330 -0.593 1.00 0.00 H new ATOM 0 HB3 LEU A 45 18.810 1.134 -0.512 1.00 0.00 H new ATOM 0 HG LEU A 45 18.111 -0.283 -2.418 1.00 0.00 H new ATOM 0 HD11 LEU A 45 18.254 1.429 -4.199 1.00 0.00 H new ATOM 0 HD12 LEU A 45 17.885 2.164 -2.621 1.00 0.00 H new ATOM 0 HD13 LEU A 45 19.532 2.269 -3.288 1.00 0.00 H new ATOM 0 HD21 LEU A 45 19.654 -0.638 -4.326 1.00 0.00 H new ATOM 0 HD22 LEU A 45 20.960 0.157 -3.415 1.00 0.00 H new ATOM 0 HD23 LEU A 45 20.283 -1.385 -2.838 1.00 0.00 H new ATOM 692 N HIS A 46 20.824 2.258 1.095 1.00 0.00 N ATOM 693 CA HIS A 46 20.760 3.275 2.134 1.00 0.00 C ATOM 694 C HIS A 46 22.024 4.131 2.123 1.00 0.00 C ATOM 695 O HIS A 46 22.028 5.154 2.787 1.00 0.00 O ATOM 696 CB HIS A 46 20.601 2.614 3.502 1.00 0.00 C ATOM 697 CG HIS A 46 20.061 3.617 4.484 1.00 0.00 C ATOM 698 ND1 HIS A 46 20.824 4.112 5.529 1.00 0.00 N ATOM 699 CD2 HIS A 46 18.834 4.225 4.594 1.00 0.00 C ATOM 700 CE1 HIS A 46 20.057 4.978 6.216 1.00 0.00 C ATOM 701 NE2 HIS A 46 18.835 5.084 5.688 1.00 0.00 N ATOM 0 H HIS A 46 20.920 1.301 1.436 1.00 0.00 H new ATOM 0 HA HIS A 46 19.899 3.915 1.939 1.00 0.00 H new ATOM 0 HB2 HIS A 46 19.926 1.761 3.429 1.00 0.00 H new ATOM 0 HB3 HIS A 46 21.562 2.232 3.847 1.00 0.00 H new ATOM 0 HD2 HIS A 46 17.996 4.061 3.932 1.00 0.00 H new ATOM 0 HE1 HIS A 46 20.389 5.521 7.088 1.00 0.00 H new ATOM 0 HE2 HIS A 46 18.067 5.669 6.017 1.00 0.00 H new TER 709 HIS A 46