USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 351 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 26:sc= 0.0164 USER MOD Single : A 3 SER OG : rot 180:sc= -0.021 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc=-0.000786 X(o=-0.00079,f=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -1.57 K(o=-1.6,f=0.32) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 22 HIS : no HD1:sc= -2.64! K(o=-2.6!,f=-1.9) USER MOD Single : A 26 LYS NZ :NH3+ -154:sc= 0.271 (180deg=-0.035) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.188 USER MOD Single : A 30 HIS : no HE2:sc= -11.2! C(o=-11!,f=-12!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 TYR OH : rot 180:sc= -0.055 USER MOD Single : A 50 LYS NZ :NH3+ 142:sc= 0.121 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.942 -9.586 10.395 1.00 0.00 N ATOM 2 CA GLY A 1 8.816 -9.813 11.823 1.00 0.00 C ATOM 3 C GLY A 1 10.094 -9.498 12.575 1.00 0.00 C ATOM 4 O GLY A 1 11.146 -10.069 12.292 1.00 0.00 O ATOM 0 H1 GLY A 1 8.042 -9.816 9.926 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.178 -8.588 10.222 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.696 -10.191 10.012 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.006 -9.198 12.215 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.541 -10.853 12.000 1.00 0.00 H new ATOM 8 N SER A 2 10.003 -8.583 13.536 1.00 0.00 N ATOM 9 CA SER A 2 11.162 -8.188 14.327 1.00 0.00 C ATOM 10 C SER A 2 10.758 -7.881 15.766 1.00 0.00 C ATOM 11 O SER A 2 9.572 -7.819 16.090 1.00 0.00 O ATOM 12 CB SER A 2 11.839 -6.967 13.704 1.00 0.00 C ATOM 13 OG SER A 2 12.804 -7.354 12.741 1.00 0.00 O ATOM 0 H SER A 2 9.139 -8.102 13.785 1.00 0.00 H new ATOM 0 HA SER A 2 11.866 -9.020 14.335 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.088 -6.331 13.235 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.317 -6.375 14.484 1.00 0.00 H new ATOM 0 HG SER A 2 12.567 -8.231 12.375 1.00 0.00 H new ATOM 19 N SER A 3 11.753 -7.689 16.626 1.00 0.00 N ATOM 20 CA SER A 3 11.503 -7.392 18.031 1.00 0.00 C ATOM 21 C SER A 3 12.639 -6.561 18.621 1.00 0.00 C ATOM 22 O SER A 3 13.753 -6.552 18.099 1.00 0.00 O ATOM 23 CB SER A 3 11.338 -8.688 18.827 1.00 0.00 C ATOM 24 OG SER A 3 11.053 -8.418 20.188 1.00 0.00 O ATOM 0 H SER A 3 12.740 -7.734 16.374 1.00 0.00 H new ATOM 0 HA SER A 3 10.581 -6.814 18.096 1.00 0.00 H new ATOM 0 HB2 SER A 3 10.534 -9.284 18.395 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.249 -9.282 18.754 1.00 0.00 H new ATOM 0 HG SER A 3 10.950 -9.262 20.675 1.00 0.00 H new ATOM 30 N GLY A 4 12.347 -5.863 19.715 1.00 0.00 N ATOM 31 CA GLY A 4 13.353 -5.038 20.358 1.00 0.00 C ATOM 32 C GLY A 4 13.493 -3.678 19.704 1.00 0.00 C ATOM 33 O GLY A 4 12.503 -3.078 19.286 1.00 0.00 O ATOM 0 H GLY A 4 11.433 -5.854 20.167 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.094 -4.907 21.409 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.313 -5.553 20.328 1.00 0.00 H new ATOM 37 N SER A 5 14.726 -3.189 19.617 1.00 0.00 N ATOM 38 CA SER A 5 14.991 -1.888 19.014 1.00 0.00 C ATOM 39 C SER A 5 15.571 -2.048 17.612 1.00 0.00 C ATOM 40 O SER A 5 16.427 -2.900 17.375 1.00 0.00 O ATOM 41 CB SER A 5 15.956 -1.085 19.888 1.00 0.00 C ATOM 42 OG SER A 5 16.444 0.052 19.197 1.00 0.00 O ATOM 0 H SER A 5 15.557 -3.674 19.956 1.00 0.00 H new ATOM 0 HA SER A 5 14.046 -1.350 18.939 1.00 0.00 H new ATOM 0 HB2 SER A 5 15.449 -0.770 20.800 1.00 0.00 H new ATOM 0 HB3 SER A 5 16.791 -1.718 20.189 1.00 0.00 H new ATOM 0 HG SER A 5 17.057 0.549 19.778 1.00 0.00 H new ATOM 48 N SER A 6 15.097 -1.221 16.685 1.00 0.00 N ATOM 49 CA SER A 6 15.564 -1.271 15.305 1.00 0.00 C ATOM 50 C SER A 6 15.970 0.117 14.818 1.00 0.00 C ATOM 51 O SER A 6 15.573 1.129 15.392 1.00 0.00 O ATOM 52 CB SER A 6 14.475 -1.844 14.396 1.00 0.00 C ATOM 53 OG SER A 6 14.507 -3.261 14.392 1.00 0.00 O ATOM 0 H SER A 6 14.390 -0.508 16.865 1.00 0.00 H new ATOM 0 HA SER A 6 16.438 -1.921 15.267 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.497 -1.500 14.733 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.611 -1.471 13.381 1.00 0.00 H new ATOM 0 HG SER A 6 13.800 -3.603 13.805 1.00 0.00 H new ATOM 59 N GLY A 7 16.766 0.154 13.753 1.00 0.00 N ATOM 60 CA GLY A 7 17.214 1.421 13.206 1.00 0.00 C ATOM 61 C GLY A 7 17.028 1.502 11.704 1.00 0.00 C ATOM 62 O GLY A 7 17.989 1.706 10.961 1.00 0.00 O ATOM 0 H GLY A 7 17.108 -0.671 13.260 1.00 0.00 H new ATOM 0 HA2 GLY A 7 16.664 2.233 13.681 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.267 1.565 13.447 1.00 0.00 H new ATOM 66 N LYS A 8 15.788 1.341 11.253 1.00 0.00 N ATOM 67 CA LYS A 8 15.478 1.396 9.830 1.00 0.00 C ATOM 68 C LYS A 8 14.115 2.041 9.595 1.00 0.00 C ATOM 69 O LYS A 8 13.137 1.713 10.266 1.00 0.00 O ATOM 70 CB LYS A 8 15.499 -0.010 9.227 1.00 0.00 C ATOM 71 CG LYS A 8 16.898 -0.570 9.038 1.00 0.00 C ATOM 72 CD LYS A 8 17.534 -0.062 7.755 1.00 0.00 C ATOM 73 CE LYS A 8 18.690 -0.948 7.317 1.00 0.00 C ATOM 74 NZ LYS A 8 19.981 -0.512 7.918 1.00 0.00 N ATOM 0 H LYS A 8 14.981 1.171 11.854 1.00 0.00 H new ATOM 0 HA LYS A 8 16.238 2.005 9.341 1.00 0.00 H new ATOM 0 HB2 LYS A 8 14.932 -0.681 9.872 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.991 0.010 8.263 1.00 0.00 H new ATOM 0 HG2 LYS A 8 17.520 -0.291 9.889 1.00 0.00 H new ATOM 0 HG3 LYS A 8 16.855 -1.659 9.017 1.00 0.00 H new ATOM 0 HD2 LYS A 8 16.783 -0.025 6.966 1.00 0.00 H new ATOM 0 HD3 LYS A 8 17.891 0.957 7.903 1.00 0.00 H new ATOM 0 HE2 LYS A 8 18.486 -1.980 7.604 1.00 0.00 H new ATOM 0 HE3 LYS A 8 18.771 -0.929 6.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 20.744 -1.141 7.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 20.189 0.464 7.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 19.913 -0.554 8.955 1.00 0.00 H new ATOM 88 N LYS A 9 14.058 2.960 8.636 1.00 0.00 N ATOM 89 CA LYS A 9 12.815 3.649 8.310 1.00 0.00 C ATOM 90 C LYS A 9 12.055 2.910 7.214 1.00 0.00 C ATOM 91 O LYS A 9 12.631 2.523 6.198 1.00 0.00 O ATOM 92 CB LYS A 9 13.106 5.084 7.864 1.00 0.00 C ATOM 93 CG LYS A 9 11.971 6.052 8.152 1.00 0.00 C ATOM 94 CD LYS A 9 12.220 7.408 7.514 1.00 0.00 C ATOM 95 CE LYS A 9 13.310 8.177 8.245 1.00 0.00 C ATOM 96 NZ LYS A 9 13.184 9.647 8.043 1.00 0.00 N ATOM 0 H LYS A 9 14.858 3.244 8.071 1.00 0.00 H new ATOM 0 HA LYS A 9 12.195 3.671 9.206 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.008 5.435 8.365 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.313 5.088 6.794 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.035 5.639 7.777 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.858 6.171 9.230 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.506 7.273 6.471 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.298 7.989 7.520 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.261 7.952 9.310 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.287 7.845 7.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.945 10.135 8.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.256 9.865 7.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.262 9.969 8.402 1.00 0.00 H new ATOM 110 N ASN A 10 10.757 2.718 7.426 1.00 0.00 N ATOM 111 CA ASN A 10 9.917 2.026 6.455 1.00 0.00 C ATOM 112 C ASN A 10 9.267 3.017 5.495 1.00 0.00 C ATOM 113 O ASN A 10 8.894 4.129 5.869 1.00 0.00 O ATOM 114 CB ASN A 10 8.839 1.210 7.172 1.00 0.00 C ATOM 115 CG ASN A 10 9.378 -0.091 7.735 1.00 0.00 C ATOM 116 OD1 ASN A 10 9.723 -0.175 8.913 1.00 0.00 O ATOM 117 ND2 ASN A 10 9.453 -1.114 6.891 1.00 0.00 N ATOM 0 H ASN A 10 10.264 3.032 8.262 1.00 0.00 H new ATOM 0 HA ASN A 10 10.550 1.351 5.879 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.415 1.805 7.981 1.00 0.00 H new ATOM 0 HB3 ASN A 10 8.028 0.994 6.476 1.00 0.00 H new ATOM 0 HD21 ASN A 10 9.808 -2.015 7.212 1.00 0.00 H new ATOM 0 HD22 ASN A 10 9.155 -0.999 5.922 1.00 0.00 H new ATOM 124 N PRO A 11 9.125 2.605 4.226 1.00 0.00 N ATOM 125 CA PRO A 11 8.519 3.441 3.185 1.00 0.00 C ATOM 126 C PRO A 11 7.020 3.629 3.394 1.00 0.00 C ATOM 127 O PRO A 11 6.477 4.704 3.137 1.00 0.00 O ATOM 128 CB PRO A 11 8.785 2.655 1.899 1.00 0.00 C ATOM 129 CG PRO A 11 8.924 1.239 2.342 1.00 0.00 C ATOM 130 CD PRO A 11 9.547 1.292 3.709 1.00 0.00 C ATOM 0 HA PRO A 11 8.934 4.449 3.178 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.966 2.769 1.189 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.689 3.005 1.401 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.954 0.743 2.374 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.548 0.673 1.650 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.195 0.478 4.343 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.633 1.210 3.659 1.00 0.00 H new ATOM 138 N CYS A 12 6.356 2.577 3.862 1.00 0.00 N ATOM 139 CA CYS A 12 4.919 2.626 4.106 1.00 0.00 C ATOM 140 C CYS A 12 4.578 3.700 5.135 1.00 0.00 C ATOM 141 O CYS A 12 3.419 4.085 5.284 1.00 0.00 O ATOM 142 CB CYS A 12 4.416 1.264 4.588 1.00 0.00 C ATOM 143 SG CYS A 12 4.039 0.092 3.245 1.00 0.00 S ATOM 0 H CYS A 12 6.790 1.680 4.080 1.00 0.00 H new ATOM 0 HA CYS A 12 4.425 2.877 3.168 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.168 0.822 5.241 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.519 1.412 5.189 1.00 0.00 H new ATOM 148 N ASN A 13 5.597 4.180 5.841 1.00 0.00 N ATOM 149 CA ASN A 13 5.405 5.209 6.856 1.00 0.00 C ATOM 150 C ASN A 13 6.297 6.416 6.582 1.00 0.00 C ATOM 151 O ASN A 13 6.012 7.526 7.031 1.00 0.00 O ATOM 152 CB ASN A 13 5.704 4.645 8.247 1.00 0.00 C ATOM 153 CG ASN A 13 4.551 3.831 8.801 1.00 0.00 C ATOM 154 OD1 ASN A 13 3.746 4.330 9.587 1.00 0.00 O ATOM 155 ND2 ASN A 13 4.468 2.570 8.392 1.00 0.00 N ATOM 0 H ASN A 13 6.563 3.873 5.729 1.00 0.00 H new ATOM 0 HA ASN A 13 4.365 5.532 6.818 1.00 0.00 H new ATOM 0 HB2 ASN A 13 6.596 4.020 8.199 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.926 5.466 8.929 1.00 0.00 H new ATOM 0 HD21 ASN A 13 3.714 1.973 8.731 1.00 0.00 H new ATOM 0 HD22 ASN A 13 5.158 2.199 7.739 1.00 0.00 H new ATOM 162 N ALA A 14 7.377 6.191 5.840 1.00 0.00 N ATOM 163 CA ALA A 14 8.308 7.260 5.503 1.00 0.00 C ATOM 164 C ALA A 14 7.741 8.159 4.410 1.00 0.00 C ATOM 165 O ALA A 14 7.308 9.279 4.679 1.00 0.00 O ATOM 166 CB ALA A 14 9.645 6.677 5.069 1.00 0.00 C ATOM 0 H ALA A 14 7.628 5.278 5.461 1.00 0.00 H new ATOM 0 HA ALA A 14 8.461 7.869 6.394 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.331 7.486 4.820 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.064 6.083 5.881 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.499 6.043 4.194 1.00 0.00 H new ATOM 172 N GLU A 15 7.747 7.661 3.178 1.00 0.00 N ATOM 173 CA GLU A 15 7.233 8.422 2.045 1.00 0.00 C ATOM 174 C GLU A 15 5.817 7.979 1.689 1.00 0.00 C ATOM 175 O GLU A 15 4.952 8.804 1.394 1.00 0.00 O ATOM 176 CB GLU A 15 8.151 8.255 0.832 1.00 0.00 C ATOM 177 CG GLU A 15 9.307 9.241 0.804 1.00 0.00 C ATOM 178 CD GLU A 15 8.868 10.663 1.096 1.00 0.00 C ATOM 179 OE1 GLU A 15 7.934 11.145 0.421 1.00 0.00 O ATOM 180 OE2 GLU A 15 9.458 11.293 1.998 1.00 0.00 O ATOM 0 H GLU A 15 8.102 6.735 2.939 1.00 0.00 H new ATOM 0 HA GLU A 15 7.205 9.474 2.329 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.549 7.240 0.825 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.562 8.372 -0.078 1.00 0.00 H new ATOM 0 HG2 GLU A 15 10.056 8.938 1.536 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.786 9.206 -0.175 1.00 0.00 H new ATOM 187 N PHE A 16 5.588 6.670 1.719 1.00 0.00 N ATOM 188 CA PHE A 16 4.277 6.116 1.398 1.00 0.00 C ATOM 189 C PHE A 16 3.353 6.170 2.611 1.00 0.00 C ATOM 190 O PHE A 16 2.346 5.464 2.668 1.00 0.00 O ATOM 191 CB PHE A 16 4.416 4.672 0.913 1.00 0.00 C ATOM 192 CG PHE A 16 5.192 4.541 -0.367 1.00 0.00 C ATOM 193 CD1 PHE A 16 6.567 4.712 -0.379 1.00 0.00 C ATOM 194 CD2 PHE A 16 4.546 4.248 -1.557 1.00 0.00 C ATOM 195 CE1 PHE A 16 7.283 4.594 -1.555 1.00 0.00 C ATOM 196 CE2 PHE A 16 5.257 4.127 -2.736 1.00 0.00 C ATOM 197 CZ PHE A 16 6.628 4.300 -2.735 1.00 0.00 C ATOM 0 H PHE A 16 6.292 5.973 1.962 1.00 0.00 H new ATOM 0 HA PHE A 16 3.839 6.719 0.602 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.906 4.083 1.688 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.422 4.248 0.771 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.085 4.940 0.541 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.475 4.113 -1.563 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.354 4.732 -1.551 1.00 0.00 H new ATOM 0 HE2 PHE A 16 4.742 3.898 -3.657 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.186 4.206 -3.655 1.00 0.00 H new ATOM 207 N GLN A 17 3.702 7.012 3.578 1.00 0.00 N ATOM 208 CA GLN A 17 2.905 7.158 4.789 1.00 0.00 C ATOM 209 C GLN A 17 1.436 7.391 4.450 1.00 0.00 C ATOM 210 O GLN A 17 0.550 6.749 5.012 1.00 0.00 O ATOM 211 CB GLN A 17 3.434 8.315 5.638 1.00 0.00 C ATOM 212 CG GLN A 17 2.985 8.260 7.089 1.00 0.00 C ATOM 213 CD GLN A 17 3.673 9.299 7.953 1.00 0.00 C ATOM 214 OE1 GLN A 17 4.814 9.112 8.378 1.00 0.00 O ATOM 215 NE2 GLN A 17 2.983 10.402 8.217 1.00 0.00 N ATOM 0 H GLN A 17 4.532 7.604 3.546 1.00 0.00 H new ATOM 0 HA GLN A 17 2.985 6.232 5.359 1.00 0.00 H new ATOM 0 HB2 GLN A 17 4.523 8.312 5.603 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.104 9.257 5.200 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.906 8.409 7.137 1.00 0.00 H new ATOM 0 HG3 GLN A 17 3.188 7.267 7.491 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.040 10.515 7.844 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.396 11.136 8.793 1.00 0.00 H new ATOM 224 N ASN A 18 1.187 8.314 3.527 1.00 0.00 N ATOM 225 CA ASN A 18 -0.175 8.633 3.113 1.00 0.00 C ATOM 226 C ASN A 18 -0.525 7.929 1.806 1.00 0.00 C ATOM 227 O ASN A 18 -1.340 8.418 1.024 1.00 0.00 O ATOM 228 CB ASN A 18 -0.339 10.146 2.950 1.00 0.00 C ATOM 229 CG ASN A 18 -0.564 10.848 4.275 1.00 0.00 C ATOM 230 OD1 ASN A 18 -0.219 10.325 5.335 1.00 0.00 O ATOM 231 ND2 ASN A 18 -1.147 12.041 4.221 1.00 0.00 N ATOM 0 H ASN A 18 1.910 8.854 3.052 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.856 8.281 3.888 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.550 10.556 2.471 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.180 10.348 2.287 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.325 12.561 5.080 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.416 12.437 3.320 1.00 0.00 H new ATOM 238 N PHE A 19 0.097 6.777 1.576 1.00 0.00 N ATOM 239 CA PHE A 19 -0.149 6.004 0.364 1.00 0.00 C ATOM 240 C PHE A 19 -1.322 5.047 0.557 1.00 0.00 C ATOM 241 O PHE A 19 -2.263 5.033 -0.237 1.00 0.00 O ATOM 242 CB PHE A 19 1.105 5.220 -0.029 1.00 0.00 C ATOM 243 CG PHE A 19 0.878 4.253 -1.156 1.00 0.00 C ATOM 244 CD1 PHE A 19 0.196 4.645 -2.297 1.00 0.00 C ATOM 245 CD2 PHE A 19 1.347 2.952 -1.075 1.00 0.00 C ATOM 246 CE1 PHE A 19 -0.014 3.759 -3.336 1.00 0.00 C ATOM 247 CE2 PHE A 19 1.141 2.061 -2.111 1.00 0.00 C ATOM 248 CZ PHE A 19 0.458 2.464 -3.242 1.00 0.00 C ATOM 0 H PHE A 19 0.775 6.358 2.213 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.400 6.700 -0.436 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.888 5.922 -0.315 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.470 4.673 0.841 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.176 5.656 -2.375 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.880 2.630 -0.192 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.546 4.078 -4.220 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.514 1.050 -2.036 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.293 1.768 -4.051 1.00 0.00 H new ATOM 258 N CYS A 20 -1.257 4.248 1.616 1.00 0.00 N ATOM 259 CA CYS A 20 -2.312 3.287 1.915 1.00 0.00 C ATOM 260 C CYS A 20 -3.496 3.971 2.592 1.00 0.00 C ATOM 261 O CYS A 20 -3.518 4.130 3.813 1.00 0.00 O ATOM 262 CB CYS A 20 -1.773 2.169 2.810 1.00 0.00 C ATOM 263 SG CYS A 20 -0.100 1.602 2.367 1.00 0.00 S ATOM 0 H CYS A 20 -0.484 4.247 2.282 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.655 2.857 0.974 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.765 2.517 3.843 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.456 1.321 2.765 1.00 0.00 H new ATOM 268 N ILE A 21 -4.477 4.372 1.792 1.00 0.00 N ATOM 269 CA ILE A 21 -5.664 5.037 2.314 1.00 0.00 C ATOM 270 C ILE A 21 -6.278 4.245 3.463 1.00 0.00 C ATOM 271 O ILE A 21 -6.446 4.763 4.568 1.00 0.00 O ATOM 272 CB ILE A 21 -6.727 5.235 1.217 1.00 0.00 C ATOM 273 CG1 ILE A 21 -6.166 6.092 0.081 1.00 0.00 C ATOM 274 CG2 ILE A 21 -7.979 5.873 1.801 1.00 0.00 C ATOM 275 CD1 ILE A 21 -6.905 5.920 -1.228 1.00 0.00 C ATOM 0 H ILE A 21 -4.474 4.248 0.780 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.343 6.013 2.679 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.995 4.259 0.812 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.204 7.141 0.375 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.116 5.841 -0.068 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.721 6.006 1.013 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -8.387 5.227 2.579 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.727 6.843 2.230 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.453 6.558 -1.988 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.845 4.879 -1.546 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.950 6.199 -1.095 1.00 0.00 H new ATOM 287 N HIS A 22 -6.608 2.985 3.197 1.00 0.00 N ATOM 288 CA HIS A 22 -7.201 2.120 4.211 1.00 0.00 C ATOM 289 C HIS A 22 -6.749 0.675 4.022 1.00 0.00 C ATOM 290 O HIS A 22 -7.187 -0.007 3.096 1.00 0.00 O ATOM 291 CB HIS A 22 -8.726 2.202 4.153 1.00 0.00 C ATOM 292 CG HIS A 22 -9.272 3.525 4.594 1.00 0.00 C ATOM 293 ND1 HIS A 22 -8.989 4.083 5.823 1.00 0.00 N ATOM 294 CD2 HIS A 22 -10.087 4.401 3.963 1.00 0.00 C ATOM 295 CE1 HIS A 22 -9.608 5.246 5.928 1.00 0.00 C ATOM 296 NE2 HIS A 22 -10.281 5.462 4.812 1.00 0.00 N ATOM 0 H HIS A 22 -6.475 2.541 2.289 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.864 2.463 5.189 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.054 2.005 3.132 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.148 1.417 4.780 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.507 4.287 2.975 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -9.570 5.907 6.781 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -10.852 6.284 4.613 1.00 0.00 H new ATOM 305 N GLY A 23 -5.870 0.214 4.907 1.00 0.00 N ATOM 306 CA GLY A 23 -5.374 -1.147 4.819 1.00 0.00 C ATOM 307 C GLY A 23 -4.018 -1.313 5.477 1.00 0.00 C ATOM 308 O GLY A 23 -3.363 -0.329 5.819 1.00 0.00 O ATOM 0 H GLY A 23 -5.493 0.758 5.683 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.088 -1.822 5.290 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.304 -1.438 3.771 1.00 0.00 H new ATOM 312 N GLU A 24 -3.598 -2.562 5.657 1.00 0.00 N ATOM 313 CA GLU A 24 -2.313 -2.852 6.281 1.00 0.00 C ATOM 314 C GLU A 24 -1.185 -2.800 5.255 1.00 0.00 C ATOM 315 O GLU A 24 -1.198 -3.530 4.263 1.00 0.00 O ATOM 316 CB GLU A 24 -2.345 -4.228 6.950 1.00 0.00 C ATOM 317 CG GLU A 24 -1.118 -4.522 7.797 1.00 0.00 C ATOM 318 CD GLU A 24 -1.293 -5.749 8.670 1.00 0.00 C ATOM 319 OE1 GLU A 24 -2.358 -5.876 9.309 1.00 0.00 O ATOM 320 OE2 GLU A 24 -0.364 -6.583 8.714 1.00 0.00 O ATOM 0 H GLU A 24 -4.129 -3.388 5.380 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.127 -2.091 7.039 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.234 -4.297 7.577 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.437 -4.995 6.181 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.256 -4.665 7.145 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.901 -3.660 8.428 1.00 0.00 H new ATOM 327 N CYS A 25 -0.210 -1.930 5.499 1.00 0.00 N ATOM 328 CA CYS A 25 0.925 -1.780 4.597 1.00 0.00 C ATOM 329 C CYS A 25 2.108 -2.621 5.067 1.00 0.00 C ATOM 330 O CYS A 25 2.463 -2.611 6.246 1.00 0.00 O ATOM 331 CB CYS A 25 1.337 -0.309 4.503 1.00 0.00 C ATOM 332 SG CYS A 25 2.068 0.156 2.901 1.00 0.00 S ATOM 0 H CYS A 25 -0.184 -1.318 6.315 1.00 0.00 H new ATOM 0 HA CYS A 25 0.622 -2.130 3.610 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.462 0.315 4.686 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.054 -0.092 5.294 1.00 0.00 H new ATOM 337 N LYS A 26 2.716 -3.349 4.137 1.00 0.00 N ATOM 338 CA LYS A 26 3.860 -4.196 4.453 1.00 0.00 C ATOM 339 C LYS A 26 4.950 -4.055 3.395 1.00 0.00 C ATOM 340 O LYS A 26 4.765 -4.449 2.243 1.00 0.00 O ATOM 341 CB LYS A 26 3.424 -5.659 4.560 1.00 0.00 C ATOM 342 CG LYS A 26 4.578 -6.623 4.774 1.00 0.00 C ATOM 343 CD LYS A 26 5.221 -7.023 3.457 1.00 0.00 C ATOM 344 CE LYS A 26 6.061 -8.283 3.607 1.00 0.00 C ATOM 345 NZ LYS A 26 7.323 -8.022 4.354 1.00 0.00 N ATOM 0 H LYS A 26 2.435 -3.369 3.157 1.00 0.00 H new ATOM 0 HA LYS A 26 4.265 -3.873 5.412 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.719 -5.760 5.385 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.892 -5.938 3.651 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.325 -6.160 5.419 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.219 -7.513 5.290 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.447 -7.188 2.708 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.847 -6.208 3.094 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.482 -9.046 4.127 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.298 -8.681 2.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.042 -8.719 4.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.665 -7.065 4.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.144 -8.099 5.376 1.00 0.00 H new ATOM 359 N TYR A 27 6.086 -3.493 3.793 1.00 0.00 N ATOM 360 CA TYR A 27 7.205 -3.300 2.879 1.00 0.00 C ATOM 361 C TYR A 27 8.034 -4.575 2.755 1.00 0.00 C ATOM 362 O TYR A 27 8.469 -5.145 3.756 1.00 0.00 O ATOM 363 CB TYR A 27 8.089 -2.148 3.358 1.00 0.00 C ATOM 364 CG TYR A 27 9.369 -1.998 2.567 1.00 0.00 C ATOM 365 CD1 TYR A 27 9.345 -1.600 1.236 1.00 0.00 C ATOM 366 CD2 TYR A 27 10.604 -2.254 3.151 1.00 0.00 C ATOM 367 CE1 TYR A 27 10.511 -1.462 0.510 1.00 0.00 C ATOM 368 CE2 TYR A 27 11.776 -2.118 2.433 1.00 0.00 C ATOM 369 CZ TYR A 27 11.725 -1.722 1.112 1.00 0.00 C ATOM 370 OH TYR A 27 12.889 -1.585 0.392 1.00 0.00 O ATOM 0 H TYR A 27 6.256 -3.163 4.743 1.00 0.00 H new ATOM 0 HA TYR A 27 6.801 -3.055 1.897 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.524 -1.218 3.298 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.337 -2.303 4.408 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.397 -1.395 0.761 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.648 -2.565 4.184 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.473 -1.152 -0.524 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.727 -2.320 2.903 1.00 0.00 H new ATOM 0 HH TYR A 27 13.655 -1.805 0.963 1.00 0.00 H new ATOM 380 N ILE A 28 8.248 -5.016 1.520 1.00 0.00 N ATOM 381 CA ILE A 28 9.026 -6.222 1.265 1.00 0.00 C ATOM 382 C ILE A 28 10.492 -5.888 1.012 1.00 0.00 C ATOM 383 O ILE A 28 10.807 -4.974 0.250 1.00 0.00 O ATOM 384 CB ILE A 28 8.474 -7.004 0.058 1.00 0.00 C ATOM 385 CG1 ILE A 28 6.957 -7.166 0.179 1.00 0.00 C ATOM 386 CG2 ILE A 28 9.151 -8.362 -0.048 1.00 0.00 C ATOM 387 CD1 ILE A 28 6.178 -5.997 -0.381 1.00 0.00 C ATOM 0 H ILE A 28 7.894 -4.557 0.681 1.00 0.00 H new ATOM 0 HA ILE A 28 8.946 -6.843 2.157 1.00 0.00 H new ATOM 0 HB ILE A 28 8.689 -6.441 -0.850 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.654 -8.076 -0.340 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.696 -7.296 1.229 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.750 -8.902 -0.906 1.00 0.00 H new ATOM 0 HG22 ILE A 28 10.225 -8.224 -0.175 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.964 -8.934 0.861 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.110 -6.181 -0.261 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.452 -5.088 0.154 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.409 -5.879 -1.440 1.00 0.00 H new ATOM 399 N GLU A 29 11.384 -6.635 1.655 1.00 0.00 N ATOM 400 CA GLU A 29 12.817 -6.418 1.497 1.00 0.00 C ATOM 401 C GLU A 29 13.361 -7.209 0.311 1.00 0.00 C ATOM 402 O GLU A 29 14.008 -6.653 -0.577 1.00 0.00 O ATOM 403 CB GLU A 29 13.559 -6.817 2.775 1.00 0.00 C ATOM 404 CG GLU A 29 14.846 -6.040 2.999 1.00 0.00 C ATOM 405 CD GLU A 29 15.709 -6.645 4.089 1.00 0.00 C ATOM 406 OE1 GLU A 29 15.338 -6.522 5.276 1.00 0.00 O ATOM 407 OE2 GLU A 29 16.756 -7.239 3.757 1.00 0.00 O ATOM 0 H GLU A 29 11.140 -7.395 2.290 1.00 0.00 H new ATOM 0 HA GLU A 29 12.979 -5.357 1.307 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.900 -6.666 3.630 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.790 -7.882 2.734 1.00 0.00 H new ATOM 0 HG2 GLU A 29 15.413 -6.006 2.068 1.00 0.00 H new ATOM 0 HG3 GLU A 29 14.604 -5.010 3.262 1.00 0.00 H new ATOM 414 N HIS A 30 13.094 -8.511 0.305 1.00 0.00 N ATOM 415 CA HIS A 30 13.556 -9.381 -0.772 1.00 0.00 C ATOM 416 C HIS A 30 13.175 -8.809 -2.134 1.00 0.00 C ATOM 417 O HIS A 30 13.726 -9.204 -3.162 1.00 0.00 O ATOM 418 CB HIS A 30 12.968 -10.783 -0.611 1.00 0.00 C ATOM 419 CG HIS A 30 11.645 -10.958 -1.290 1.00 0.00 C ATOM 420 ND1 HIS A 30 10.439 -10.758 -0.651 1.00 0.00 N ATOM 421 CD2 HIS A 30 11.341 -11.316 -2.560 1.00 0.00 C ATOM 422 CE1 HIS A 30 9.451 -10.986 -1.498 1.00 0.00 C ATOM 423 NE2 HIS A 30 9.972 -11.327 -2.664 1.00 0.00 N ATOM 0 H HIS A 30 12.561 -8.987 1.033 1.00 0.00 H new ATOM 0 HA HIS A 30 14.643 -9.443 -0.715 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.672 -11.512 -1.012 1.00 0.00 H new ATOM 0 HB3 HIS A 30 12.854 -11.001 0.451 1.00 0.00 H new ATOM 0 HD1 HIS A 30 10.327 -10.478 0.323 1.00 0.00 H new ATOM 0 HD2 HIS A 30 12.045 -11.550 -3.345 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.397 -10.907 -1.276 1.00 0.00 H new ATOM 432 N LEU A 31 12.228 -7.877 -2.134 1.00 0.00 N ATOM 433 CA LEU A 31 11.771 -7.251 -3.370 1.00 0.00 C ATOM 434 C LEU A 31 11.952 -5.737 -3.313 1.00 0.00 C ATOM 435 O LEU A 31 12.015 -5.071 -4.345 1.00 0.00 O ATOM 436 CB LEU A 31 10.302 -7.591 -3.625 1.00 0.00 C ATOM 437 CG LEU A 31 10.038 -8.855 -4.445 1.00 0.00 C ATOM 438 CD1 LEU A 31 8.590 -9.296 -4.294 1.00 0.00 C ATOM 439 CD2 LEU A 31 10.377 -8.621 -5.910 1.00 0.00 C ATOM 0 H LEU A 31 11.762 -7.538 -1.292 1.00 0.00 H new ATOM 0 HA LEU A 31 12.375 -7.640 -4.190 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.802 -7.695 -2.662 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.838 -6.747 -4.136 1.00 0.00 H new ATOM 0 HG LEU A 31 10.680 -9.651 -4.067 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.420 -10.197 -4.884 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.381 -9.505 -3.245 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.930 -8.503 -4.645 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.183 -9.531 -6.478 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.761 -7.811 -6.301 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.430 -8.354 -6.002 1.00 0.00 H new ATOM 451 N GLU A 32 12.037 -5.202 -2.099 1.00 0.00 N ATOM 452 CA GLU A 32 12.212 -3.767 -1.908 1.00 0.00 C ATOM 453 C GLU A 32 11.059 -2.990 -2.537 1.00 0.00 C ATOM 454 O GLU A 32 11.260 -1.925 -3.121 1.00 0.00 O ATOM 455 CB GLU A 32 13.540 -3.308 -2.512 1.00 0.00 C ATOM 456 CG GLU A 32 14.749 -4.035 -1.947 1.00 0.00 C ATOM 457 CD GLU A 32 16.060 -3.396 -2.362 1.00 0.00 C ATOM 458 OE1 GLU A 32 16.338 -2.264 -1.914 1.00 0.00 O ATOM 459 OE2 GLU A 32 16.810 -4.029 -3.135 1.00 0.00 O ATOM 0 H GLU A 32 11.988 -5.740 -1.234 1.00 0.00 H new ATOM 0 HA GLU A 32 12.220 -3.567 -0.836 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.509 -3.456 -3.591 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.657 -2.238 -2.340 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.684 -4.049 -0.859 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.733 -5.073 -2.281 1.00 0.00 H new ATOM 466 N ALA A 33 9.851 -3.531 -2.413 1.00 0.00 N ATOM 467 CA ALA A 33 8.666 -2.889 -2.968 1.00 0.00 C ATOM 468 C ALA A 33 7.656 -2.562 -1.873 1.00 0.00 C ATOM 469 O ALA A 33 7.746 -3.075 -0.758 1.00 0.00 O ATOM 470 CB ALA A 33 8.031 -3.778 -4.027 1.00 0.00 C ATOM 0 H ALA A 33 9.668 -4.412 -1.933 1.00 0.00 H new ATOM 0 HA ALA A 33 8.974 -1.953 -3.433 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.147 -3.286 -4.433 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.747 -3.957 -4.829 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.743 -4.729 -3.579 1.00 0.00 H new ATOM 476 N VAL A 34 6.694 -1.704 -2.199 1.00 0.00 N ATOM 477 CA VAL A 34 5.667 -1.309 -1.243 1.00 0.00 C ATOM 478 C VAL A 34 4.299 -1.840 -1.656 1.00 0.00 C ATOM 479 O VAL A 34 3.965 -1.877 -2.841 1.00 0.00 O ATOM 480 CB VAL A 34 5.589 0.223 -1.104 1.00 0.00 C ATOM 481 CG1 VAL A 34 4.578 0.612 -0.036 1.00 0.00 C ATOM 482 CG2 VAL A 34 6.961 0.799 -0.786 1.00 0.00 C ATOM 0 H VAL A 34 6.605 -1.270 -3.118 1.00 0.00 H new ATOM 0 HA VAL A 34 5.947 -1.740 -0.282 1.00 0.00 H new ATOM 0 HB VAL A 34 5.256 0.640 -2.054 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.537 1.698 0.048 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.594 0.232 -0.311 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.878 0.185 0.921 1.00 0.00 H new ATOM 0 HG21 VAL A 34 6.888 1.882 -0.691 1.00 0.00 H new ATOM 0 HG22 VAL A 34 7.325 0.377 0.151 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.655 0.551 -1.589 1.00 0.00 H new ATOM 492 N THR A 35 3.508 -2.253 -0.670 1.00 0.00 N ATOM 493 CA THR A 35 2.176 -2.784 -0.929 1.00 0.00 C ATOM 494 C THR A 35 1.246 -2.538 0.253 1.00 0.00 C ATOM 495 O THR A 35 1.681 -2.517 1.405 1.00 0.00 O ATOM 496 CB THR A 35 2.221 -4.294 -1.227 1.00 0.00 C ATOM 497 OG1 THR A 35 0.899 -4.784 -1.476 1.00 0.00 O ATOM 498 CG2 THR A 35 2.839 -5.056 -0.064 1.00 0.00 C ATOM 0 H THR A 35 3.768 -2.230 0.316 1.00 0.00 H new ATOM 0 HA THR A 35 1.792 -2.260 -1.804 1.00 0.00 H new ATOM 0 HB THR A 35 2.838 -4.449 -2.112 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.937 -5.745 -1.666 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.860 -6.121 -0.297 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.856 -4.701 0.104 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.244 -4.893 0.835 1.00 0.00 H new ATOM 506 N CYS A 36 -0.037 -2.351 -0.038 1.00 0.00 N ATOM 507 CA CYS A 36 -1.030 -2.107 1.001 1.00 0.00 C ATOM 508 C CYS A 36 -2.195 -3.085 0.881 1.00 0.00 C ATOM 509 O CYS A 36 -2.990 -3.009 -0.056 1.00 0.00 O ATOM 510 CB CYS A 36 -1.546 -0.669 0.915 1.00 0.00 C ATOM 511 SG CYS A 36 -0.240 0.574 0.655 1.00 0.00 S ATOM 0 H CYS A 36 -0.414 -2.364 -0.986 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.551 -2.257 1.969 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.266 -0.601 0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.082 -0.431 1.834 1.00 0.00 H new ATOM 516 N LYS A 37 -2.291 -4.003 1.837 1.00 0.00 N ATOM 517 CA LYS A 37 -3.359 -4.995 1.841 1.00 0.00 C ATOM 518 C LYS A 37 -4.709 -4.341 2.116 1.00 0.00 C ATOM 519 O LYS A 37 -4.823 -3.467 2.975 1.00 0.00 O ATOM 520 CB LYS A 37 -3.079 -6.072 2.892 1.00 0.00 C ATOM 521 CG LYS A 37 -4.026 -7.257 2.816 1.00 0.00 C ATOM 522 CD LYS A 37 -3.791 -8.232 3.957 1.00 0.00 C ATOM 523 CE LYS A 37 -2.622 -9.161 3.665 1.00 0.00 C ATOM 524 NZ LYS A 37 -2.450 -10.188 4.730 1.00 0.00 N ATOM 0 H LYS A 37 -1.641 -4.080 2.619 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.394 -5.458 0.855 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.056 -6.427 2.772 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.147 -5.626 3.884 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.056 -6.903 2.845 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -3.892 -7.771 1.864 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.597 -7.679 4.876 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.692 -8.821 4.125 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.781 -9.655 2.707 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.707 -8.576 3.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.644 -10.801 4.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -2.273 -9.718 5.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.313 -10.763 4.800 1.00 0.00 H new ATOM 538 N CYS A 38 -5.730 -4.771 1.382 1.00 0.00 N ATOM 539 CA CYS A 38 -7.073 -4.228 1.547 1.00 0.00 C ATOM 540 C CYS A 38 -7.923 -5.138 2.429 1.00 0.00 C ATOM 541 O CYS A 38 -7.943 -6.354 2.245 1.00 0.00 O ATOM 542 CB CYS A 38 -7.744 -4.048 0.184 1.00 0.00 C ATOM 543 SG CYS A 38 -6.623 -3.457 -1.124 1.00 0.00 S ATOM 0 H CYS A 38 -5.653 -5.494 0.667 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.988 -3.256 2.033 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -8.176 -5.000 -0.125 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.569 -3.343 0.287 1.00 0.00 H new ATOM 548 N GLN A 39 -8.624 -4.538 3.387 1.00 0.00 N ATOM 549 CA GLN A 39 -9.475 -5.295 4.297 1.00 0.00 C ATOM 550 C GLN A 39 -10.531 -6.082 3.527 1.00 0.00 C ATOM 551 O GLN A 39 -10.529 -6.101 2.297 1.00 0.00 O ATOM 552 CB GLN A 39 -10.151 -4.355 5.297 1.00 0.00 C ATOM 553 CG GLN A 39 -9.263 -3.976 6.471 1.00 0.00 C ATOM 554 CD GLN A 39 -10.045 -3.387 7.628 1.00 0.00 C ATOM 555 OE1 GLN A 39 -10.913 -4.043 8.204 1.00 0.00 O ATOM 556 NE2 GLN A 39 -9.741 -2.141 7.975 1.00 0.00 N ATOM 0 H GLN A 39 -8.619 -3.531 3.552 1.00 0.00 H new ATOM 0 HA GLN A 39 -8.846 -6.001 4.840 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -10.460 -3.448 4.778 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -11.056 -4.830 5.675 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.724 -4.859 6.814 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.516 -3.256 6.139 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -9.014 -1.634 7.470 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -10.234 -1.692 8.746 1.00 0.00 H new ATOM 565 N GLN A 40 -11.431 -6.730 4.261 1.00 0.00 N ATOM 566 CA GLN A 40 -12.491 -7.519 3.646 1.00 0.00 C ATOM 567 C GLN A 40 -13.647 -6.627 3.204 1.00 0.00 C ATOM 568 O GLN A 40 -14.744 -7.110 2.926 1.00 0.00 O ATOM 569 CB GLN A 40 -12.996 -8.582 4.623 1.00 0.00 C ATOM 570 CG GLN A 40 -11.887 -9.420 5.237 1.00 0.00 C ATOM 571 CD GLN A 40 -12.347 -10.815 5.610 1.00 0.00 C ATOM 572 OE1 GLN A 40 -12.903 -11.031 6.688 1.00 0.00 O ATOM 573 NE2 GLN A 40 -12.119 -11.772 4.718 1.00 0.00 N ATOM 0 H GLN A 40 -11.447 -6.724 5.281 1.00 0.00 H new ATOM 0 HA GLN A 40 -12.079 -8.011 2.765 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -13.555 -8.094 5.421 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -13.692 -9.240 4.103 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -11.058 -9.491 4.532 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -11.507 -8.917 6.126 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -11.655 -11.548 3.837 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -12.408 -12.731 4.913 1.00 0.00 H new ATOM 582 N GLU A 41 -13.393 -5.324 3.143 1.00 0.00 N ATOM 583 CA GLU A 41 -14.413 -4.365 2.736 1.00 0.00 C ATOM 584 C GLU A 41 -13.944 -3.547 1.536 1.00 0.00 C ATOM 585 O GLU A 41 -14.739 -3.184 0.669 1.00 0.00 O ATOM 586 CB GLU A 41 -14.762 -3.433 3.898 1.00 0.00 C ATOM 587 CG GLU A 41 -15.220 -4.165 5.149 1.00 0.00 C ATOM 588 CD GLU A 41 -15.837 -3.235 6.175 1.00 0.00 C ATOM 589 OE1 GLU A 41 -15.157 -2.271 6.586 1.00 0.00 O ATOM 590 OE2 GLU A 41 -16.998 -3.471 6.568 1.00 0.00 O ATOM 0 H GLU A 41 -12.490 -4.908 3.370 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.304 -4.923 2.447 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -13.889 -2.827 4.141 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.548 -2.748 3.580 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -15.947 -4.929 4.873 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -14.370 -4.680 5.596 1.00 0.00 H new ATOM 597 N TYR A 42 -12.648 -3.260 1.495 1.00 0.00 N ATOM 598 CA TYR A 42 -12.072 -2.482 0.404 1.00 0.00 C ATOM 599 C TYR A 42 -11.401 -3.393 -0.620 1.00 0.00 C ATOM 600 O TYR A 42 -11.204 -4.583 -0.374 1.00 0.00 O ATOM 601 CB TYR A 42 -11.058 -1.475 0.948 1.00 0.00 C ATOM 602 CG TYR A 42 -11.627 -0.552 2.002 1.00 0.00 C ATOM 603 CD1 TYR A 42 -12.301 0.610 1.647 1.00 0.00 C ATOM 604 CD2 TYR A 42 -11.493 -0.843 3.354 1.00 0.00 C ATOM 605 CE1 TYR A 42 -12.822 1.456 2.607 1.00 0.00 C ATOM 606 CE2 TYR A 42 -12.012 -0.004 4.321 1.00 0.00 C ATOM 607 CZ TYR A 42 -12.675 1.144 3.942 1.00 0.00 C ATOM 608 OH TYR A 42 -13.194 1.984 4.901 1.00 0.00 O ATOM 0 H TYR A 42 -11.976 -3.554 2.204 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.880 -1.943 -0.090 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.211 -2.016 1.370 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.674 -0.876 0.122 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.420 0.856 0.602 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -10.974 -1.741 3.654 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -13.341 2.356 2.314 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -11.899 -0.246 5.368 1.00 0.00 H new ATOM 0 HH TYR A 42 -13.006 1.620 5.791 1.00 0.00 H new ATOM 618 N PHE A 43 -11.051 -2.824 -1.769 1.00 0.00 N ATOM 619 CA PHE A 43 -10.403 -3.583 -2.831 1.00 0.00 C ATOM 620 C PHE A 43 -9.484 -2.687 -3.657 1.00 0.00 C ATOM 621 O PHE A 43 -9.554 -1.462 -3.572 1.00 0.00 O ATOM 622 CB PHE A 43 -11.451 -4.231 -3.738 1.00 0.00 C ATOM 623 CG PHE A 43 -12.471 -3.262 -4.263 1.00 0.00 C ATOM 624 CD1 PHE A 43 -13.497 -2.807 -3.451 1.00 0.00 C ATOM 625 CD2 PHE A 43 -12.403 -2.804 -5.569 1.00 0.00 C ATOM 626 CE1 PHE A 43 -14.437 -1.916 -3.932 1.00 0.00 C ATOM 627 CE2 PHE A 43 -13.340 -1.912 -6.056 1.00 0.00 C ATOM 628 CZ PHE A 43 -14.358 -1.467 -5.236 1.00 0.00 C ATOM 0 H PHE A 43 -11.206 -1.840 -1.988 1.00 0.00 H new ATOM 0 HA PHE A 43 -9.801 -4.365 -2.368 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -10.947 -4.707 -4.579 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.961 -5.019 -3.185 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -13.563 -3.153 -2.430 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -11.608 -3.148 -6.214 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -15.233 -1.571 -3.289 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -13.276 -1.564 -7.076 1.00 0.00 H new ATOM 0 HZ PHE A 43 -15.091 -0.769 -5.613 1.00 0.00 H new ATOM 638 N GLY A 44 -8.623 -3.309 -4.458 1.00 0.00 N ATOM 639 CA GLY A 44 -7.703 -2.553 -5.287 1.00 0.00 C ATOM 640 C GLY A 44 -6.303 -2.507 -4.707 1.00 0.00 C ATOM 641 O GLY A 44 -5.935 -3.353 -3.893 1.00 0.00 O ATOM 0 H GLY A 44 -8.547 -4.322 -4.547 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.666 -2.997 -6.282 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.077 -1.536 -5.406 1.00 0.00 H new ATOM 645 N GLU A 45 -5.522 -1.518 -5.128 1.00 0.00 N ATOM 646 CA GLU A 45 -4.154 -1.368 -4.645 1.00 0.00 C ATOM 647 C GLU A 45 -4.113 -0.513 -3.382 1.00 0.00 C ATOM 648 O GLU A 45 -3.760 -0.994 -2.305 1.00 0.00 O ATOM 649 CB GLU A 45 -3.274 -0.740 -5.728 1.00 0.00 C ATOM 650 CG GLU A 45 -1.785 -0.938 -5.493 1.00 0.00 C ATOM 651 CD GLU A 45 -1.364 -0.569 -4.084 1.00 0.00 C ATOM 652 OE1 GLU A 45 -1.758 0.518 -3.612 1.00 0.00 O ATOM 653 OE2 GLU A 45 -0.640 -1.368 -3.453 1.00 0.00 O ATOM 0 H GLU A 45 -5.812 -0.809 -5.802 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.770 -2.359 -4.404 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.541 -1.168 -6.694 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.486 0.328 -5.783 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.526 -1.979 -5.685 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -1.225 -0.333 -6.206 1.00 0.00 H new ATOM 660 N ARG A 46 -4.476 0.758 -3.523 1.00 0.00 N ATOM 661 CA ARG A 46 -4.479 1.681 -2.395 1.00 0.00 C ATOM 662 C ARG A 46 -5.464 1.226 -1.322 1.00 0.00 C ATOM 663 O ARG A 46 -5.218 1.392 -0.127 1.00 0.00 O ATOM 664 CB ARG A 46 -4.837 3.093 -2.864 1.00 0.00 C ATOM 665 CG ARG A 46 -3.768 3.735 -3.734 1.00 0.00 C ATOM 666 CD ARG A 46 -3.820 5.252 -3.651 1.00 0.00 C ATOM 667 NE ARG A 46 -2.765 5.880 -4.442 1.00 0.00 N ATOM 668 CZ ARG A 46 -2.827 6.034 -5.760 1.00 0.00 C ATOM 669 NH1 ARG A 46 -3.888 5.608 -6.431 1.00 0.00 N ATOM 670 NH2 ARG A 46 -1.826 6.615 -6.409 1.00 0.00 N ATOM 0 H ARG A 46 -4.772 1.172 -4.407 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.478 1.691 -1.964 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.773 3.055 -3.421 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.011 3.723 -1.992 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.784 3.386 -3.421 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.903 3.421 -4.769 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.792 5.601 -4.001 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -3.726 5.562 -2.610 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.935 6.219 -3.956 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -4.659 5.161 -5.935 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -3.933 5.727 -7.443 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.008 6.944 -5.896 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.874 6.733 -7.421 1.00 0.00 H new ATOM 684 N CYS A 47 -6.580 0.650 -1.757 1.00 0.00 N ATOM 685 CA CYS A 47 -7.603 0.171 -0.836 1.00 0.00 C ATOM 686 C CYS A 47 -8.343 1.339 -0.189 1.00 0.00 C ATOM 687 O CYS A 47 -8.570 1.350 1.020 1.00 0.00 O ATOM 688 CB CYS A 47 -6.973 -0.710 0.245 1.00 0.00 C ATOM 689 SG CYS A 47 -5.682 -1.836 -0.372 1.00 0.00 S ATOM 0 H CYS A 47 -6.799 0.504 -2.743 1.00 0.00 H new ATOM 0 HA CYS A 47 -8.321 -0.420 -1.405 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.544 -0.070 1.016 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.757 -1.299 0.721 1.00 0.00 H new ATOM 694 N GLY A 48 -8.716 2.321 -1.005 1.00 0.00 N ATOM 695 CA GLY A 48 -9.426 3.479 -0.495 1.00 0.00 C ATOM 696 C GLY A 48 -10.804 3.631 -1.107 1.00 0.00 C ATOM 697 O GLY A 48 -11.228 4.740 -1.430 1.00 0.00 O ATOM 0 H GLY A 48 -8.539 2.335 -2.009 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -9.520 3.396 0.588 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -8.842 4.377 -0.696 1.00 0.00 H new ATOM 701 N GLU A 49 -11.504 2.512 -1.270 1.00 0.00 N ATOM 702 CA GLU A 49 -12.841 2.527 -1.851 1.00 0.00 C ATOM 703 C GLU A 49 -13.593 1.241 -1.517 1.00 0.00 C ATOM 704 O GLU A 49 -13.102 0.139 -1.761 1.00 0.00 O ATOM 705 CB GLU A 49 -12.760 2.703 -3.369 1.00 0.00 C ATOM 706 CG GLU A 49 -12.431 4.123 -3.799 1.00 0.00 C ATOM 707 CD GLU A 49 -12.941 4.443 -5.191 1.00 0.00 C ATOM 708 OE1 GLU A 49 -14.111 4.862 -5.313 1.00 0.00 O ATOM 709 OE2 GLU A 49 -12.169 4.276 -6.158 1.00 0.00 O ATOM 0 H GLU A 49 -11.168 1.585 -1.008 1.00 0.00 H new ATOM 0 HA GLU A 49 -13.386 3.369 -1.423 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -12.002 2.027 -3.765 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -13.712 2.409 -3.812 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -12.865 4.824 -3.087 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -11.351 4.267 -3.770 1.00 0.00 H new ATOM 716 N LYS A 50 -14.789 1.391 -0.957 1.00 0.00 N ATOM 717 CA LYS A 50 -15.611 0.244 -0.589 1.00 0.00 C ATOM 718 C LYS A 50 -16.987 0.330 -1.242 1.00 0.00 C ATOM 719 O LYS A 50 -17.914 0.918 -0.684 1.00 0.00 O ATOM 720 CB LYS A 50 -15.760 0.165 0.932 1.00 0.00 C ATOM 721 CG LYS A 50 -16.162 1.481 1.573 1.00 0.00 C ATOM 722 CD LYS A 50 -16.926 1.261 2.868 1.00 0.00 C ATOM 723 CE LYS A 50 -15.987 0.953 4.024 1.00 0.00 C ATOM 724 NZ LYS A 50 -16.640 0.104 5.059 1.00 0.00 N ATOM 0 H LYS A 50 -15.211 2.296 -0.748 1.00 0.00 H new ATOM 0 HA LYS A 50 -15.114 -0.658 -0.946 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -16.506 -0.591 1.177 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -14.816 -0.167 1.364 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -15.271 2.077 1.772 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -16.778 2.052 0.878 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -17.512 2.150 3.101 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -17.630 0.439 2.741 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -15.099 0.446 3.646 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -15.652 1.886 4.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -15.952 -0.581 5.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.984 0.705 5.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -17.441 -0.405 4.635 1.00 0.00 H new TER 738 LYS A 50